---------------------------------------------------------------------------------- |HEADER TRANSFERASE 21-NOV-03 1RKL | ---------------------------------------------------------------------------------- Num. of tiles per residue = 5.0 (N by N along the backbone) Initial atom = 59-th, Distance between tiles = 1.400 Average distance between CA atoms = 3.884 Average error between a tile and a CA atom = 0.850 [ No. ] ser. name res chn num ( x, y, z) occu. id [ 1] 1 N MET A 1 ( -4.649, 11.362, 11.292) 1.000 [ 2] 2 CA MET A 1 ( -5.779, 12.146, 10.722) 1.000 [ 3] 3 C MET A 1 ( -6.687, 12.652, 11.855) 1.000 [ 4] 18 N ILE A 2 ( -6.304, 13.858, 12.313) 1.000 [ 5] 19 CA ILE A 2 ( -6.923, 14.811, 13.256) 1.000 [ 6] 20 C ILE A 2 ( -6.905, 16.242, 12.661) 1.000 [ 7] 36 N SER A 3 ( -7.971, 17.066, 12.774) 1.000 [ 8] 37 CA SER A 3 ( -8.336, 18.410, 12.254) 1.000 [ 9] 38 C SER A 3 ( -8.254, 18.796, 10.758) 1.000 [ 10] 46 N ASP A 4 ( -8.387, 20.071, 10.332) 1.000 [ 11] 47 CA ASP A 4 ( -7.882, 20.707, 9.098) 1.000 [ 12] 48 C ASP A 4 ( -6.358, 20.940, 9.023) 1.000 [ 13] 57 N GLU A 5 ( -5.668, 20.066, 8.263) 1.000 [ 14] 58 CA GLU A 5 ( -4.241, 20.022, 7.873) 1.000 [ 15] 59 C GLU A 5 ( -3.945, 19.563, 6.429) 1.000 [ 16] 70 N GLN A 6 ( -3.008, 20.273, 5.776) 1.000 [ 17] 71 CA GLN A 6 ( -2.142, 20.018, 4.607) 1.000 [ 18] 72 C GLN A 6 ( -1.261, 18.759, 4.508) 1.000 [ 19] 85 N LEU A 7 ( -1.250, 17.974, 5.592) 1.000 [ 20] 86 CA LEU A 7 ( -0.744, 16.616, 5.845) 1.000 [ 21] 87 C LEU A 7 ( -1.268, 15.451, 4.974) 1.000 [ 22] 103 N ASN A 8 ( -2.222, 15.702, 4.066) 1.000 [ 23] 104 CA ASN A 8 ( -2.561, 15.135, 2.744) 1.000 [ 24] 105 C ASN A 8 ( -1.444, 15.020, 1.684) 1.000 [ 25] 116 N SER A 9 ( -0.299, 15.675, 1.918) 1.000 [ 26] 117 CA SER A 9 ( 1.055, 15.433, 1.398) 1.000 [ 27] 118 C SER A 9 ( 1.777, 14.137, 1.802) 1.000 [ 28] 126 N LEU A 10 ( 1.283, 13.434, 2.841) 1.000 [ 29] 127 CA LEU A 10 ( 1.320, 11.999, 3.156) 1.000 [ 30] 128 C LEU A 10 ( 0.520, 11.089, 2.217) 1.000 [ 31] 144 N ALA A 11 ( -0.710, 11.395, 1.786) 1.000 [ 32] 145 CA ALA A 11 ( -1.525, 10.586, 0.872) 1.000 [ 33] 146 C ALA A 11 ( -1.133, 10.496, -0.612) 1.000 [ 34] 154 N ILE A 12 ( -0.091, 11.278, -0.908) 1.000 [ 35] 155 CA ILE A 12 ( 0.942, 11.075, -1.937) 1.000 [ 36] 156 C ILE A 12 ( 2.211, 10.358, -1.444) 1.000 [ 37] 172 N THR A 13 ( 2.975, 10.793, -0.430) 1.000 [ 38] 173 CA THR A 13 ( 4.252, 10.260, 0.101) 1.000 [ 39] 174 C THR A 13 ( 4.373, 8.762, 0.437) 1.000 [ 40] 186 N PHE A 14 ( 3.513, 8.363, 1.375) 1.000 [ 41] 187 CA PHE A 14 ( 2.834, 7.134, 1.827) 1.000 [ 42] 188 C PHE A 14 ( 2.081, 6.206, 0.874) 1.000 [ 43] 205 N GLY A 15 ( 1.574, 6.809, -0.203) 1.000 [ 44] 206 CA GLY A 15 ( 0.504, 6.379, -1.092) 1.000 [ 45] 207 C GLY A 15 ( 0.922, 5.822, -2.446) 1.000 [ 46] 212 N ILE A 16 ( 2.028, 6.282, -3.065) 1.000 [ 47] 213 CA ILE A 16 ( 2.956, 5.521, -3.882) 1.000 [ 48] 214 C ILE A 16 ( 3.682, 4.324, -3.223) 1.000 [ 49] 230 N VAL A 17 ( 3.926, 4.300, -1.886) 1.000 [ 50] 231 CA VAL A 17 ( 4.394, 3.218, -1.008) 1.000 [ 51] 232 C VAL A 17 ( 3.305, 2.213, -0.581) 1.000 [ 52] 246 N MET A 18 ( 2.042, 2.639, -0.342) 1.000 [ 53] 247 CA MET A 18 ( 0.785, 1.880, -0.249) 1.000 [ 54] 248 C MET A 18 ( 0.289, 1.277, -1.571) 1.000 [ 55] 261 N MET A 19 ( 0.447, 1.928, -2.738) 1.000 [ 56] 262 CA MET A 19 ( 0.183, 1.435, -4.090) 1.000 [ 57] 263 C MET A 19 ( 1.099, 0.340, -4.643) 1.000 [ 58] 276 N THR A 20 ( 2.336, 0.289, -4.134) 1.000 [ 59] 277 CA THR A 20 ( 3.310, -0.795, -4.248) 1.000 [ 60] 278 C THR A 20 ( 3.145, -2.002, -3.312) 1.000 [ 61] 290 N LEU A 21 ( 2.649, -1.862, -2.075) 1.000 [ 62] 291 CA LEU A 21 ( 2.177, -2.878, -1.114) 1.000 [ 63] 292 C LEU A 21 ( 0.791, -3.493, -1.380) 1.000 [ 64] 308 N ILE A 22 ( -0.182, -2.802, -2.007) 1.000 [ 65] 309 CA ILE A 22 ( -1.499, -3.231, -2.518) 1.000 [ 66] 310 C ILE A 22 ( -1.549, -4.145, -3.751) 1.000 [ 67] 326 N VAL A 23 ( -0.730, -3.783, -4.749) 1.000 [ 68] 327 CA VAL A 23 ( -0.341, -4.396, -6.012) 1.000 [ 69] 328 C VAL A 23 ( 0.654, -5.549, -5.772) 1.000 [ 70] 342 N ILE A 24 ( 1.286, -5.570, -4.580) 1.000 [ 71] 343 CA ILE A 24 ( 2.069, -6.647, -3.969) 1.000 [ 72] 344 C ILE A 24 ( 1.358, -7.718, -3.117) 1.000 [ 73] 360 N TYR A 25 ( 0.382, -7.257, -2.324) 1.000 [ 74] 361 CA TYR A 25 ( -0.758, -7.876, -1.620) 1.000 [ 75] 362 C TYR A 25 ( -1.807, -8.614, -2.477) 1.000 [ 76] 380 N HIS A 26 ( -1.912, -8.212, -3.752) 1.000 [ 77] 381 CA HIS A 26 ( -2.553, -8.880, -4.890) 1.000 [ 78] 382 C HIS A 26 ( -1.810, -10.022, -5.593) 1.000 [ 79] 397 N ALA A 27 ( -0.491, -10.093, -5.374) 1.000 [ 80] 398 CA ALA A 27 ( 0.429, -11.173, -5.753) 1.000 [ 81] 399 C ALA A 27 ( 0.725, -12.247, -4.690) 1.000 [ 82] 407 N VAL A 28 ( 0.410, -11.951, -3.419) 1.000 [ 83] 408 CA VAL A 28 ( 0.532, -12.742, -2.191) 1.000 [ 84] 409 C VAL A 28 ( -0.764, -13.386, -1.660) 1.000 [ 85] 423 N ASP A 29 ( -1.839, -12.611, -1.427) 1.000 [ 86] 424 CA ASP A 29 ( -3.163, -12.850, -0.825) 1.000 [ 87] 425 C ASP A 29 ( -4.226, -13.392, -1.808) 1.000 [ 88] 434 N SER A 30 ( -4.521, -12.679, -2.913) 1.000 [ 89] 435 CA SER A 30 ( -5.036, -13.028, -4.255) 1.000 [ 90] 436 C SER A 30 ( -4.093, -13.721, -5.269) 1.000 [ 91] 444 N THR A 31 ( -4.467, -14.009, -6.537) 1.000 [ 92] 445 CA THR A 31 ( -3.717, -14.532, -7.704) 1.000 [ 93] 446 C THR A 31 ( -2.759, -13.544, -8.399) 1.000 [ 94] 458 N MET A 32 ( -1.528, -14.034, -8.637) 1.000 [ 95] 459 CA MET A 32 ( -0.400, -13.550, -9.453) 1.000 [ 96] 460 C MET A 32 ( -0.675, -13.118, -10.897) 1.000 [ 97] 473 N SER A 33 ( -0.562, -11.788, -10.848) 1.000 [ 98] 474 CA SER A 33 ( -0.358, -10.784, -11.889) 1.000 [ 99] 475 C SER A 33 ( 1.090, -10.339, -12.144) 1.000 [ 100] 483 N PRO A 34 ( 1.764, -10.975, -13.141) 1.000 [ 101] 484 CA PRO A 34 ( 2.812, -10.362, -13.987) 1.000 [ 102] 485 C PRO A 34 ( 2.445, -9.512, -15.218) 1.000 [ 103] 494 N LYS A 35 ( 3.132, -8.358, -15.315) 1.000 [ 104] 495 CA LYS A 35 ( 3.224, -7.297, -16.338) 1.000 [ 105] 496 C LYS A 35 ( 4.038, -7.681, -17.589) 1.000 [ 106] 512 N ASN A 36 ( 5.200, -8.354, -17.440) 1.000 [ 107] 513 CA ASN A 36 ( 6.205, -8.658, -18.473) 1.000 [ 108] 514 C ASN A 36 ( 6.197, -10.173, -18.751) 1.000 ( 3.603, -0.034, -5.296 ) ( -0.616, 0.151, 1.957 ) ( -0.691, -1.764, -0.802 ) ( 2.056, 0.030, -0.076 ) ( -0.749, 1.584, -1.079 ) [1] x^8 y^-4 z^-2 w^3 [xwy], code= D, atom= 2 (CA) center= ( -5.930, 13.389, 11.215), error= 1.345492 against atom [2] [2] x^9 y^-4 z^-3 w^3 [zwy], code= U, atom= 0 (--) center= ( -6.598, 13.419, 11.724), error= -1.000000 against atom [0] [3] x^9 y^-4 z^-3 w^3 [zwx], code= D, atom= 0 (--) center= ( -6.580, 13.898, 12.414), error= -1.000000 against atom [0] [4] x^9 y^-4 z^-2 w^3 [wxz], code= D, atom= 0 (--) center= ( -5.893, 14.346, 12.595), error= -1.000000 against atom [0] [5] x^9 y^-5 z^-2 w^4 [yxz], code= U, atom= 0 (--) center= ( -5.908, 15.183, 12.526), error= -1.000000 against atom [0] [6] x^9 y^-5 z^-2 w^4 [yxw], code= D, atom= 0 (--) center= ( -6.609, 15.572, 12.275), error= -1.000000 against atom [0] [7] x^9 y^-4 z^-2 w^4 [xwy], code= D, atom= 5 (CA) center= ( -7.296, 15.123, 12.094), error= 1.259903 against atom [5] [8] x^10 y^-4 z^-3 w^4 [zwy], code= U, atom= 0 (--) center= ( -7.964, 15.154, 12.602), error= -1.000000 against atom [0] [9] x^10 y^-4 z^-3 w^4 [zwx], code= D, atom= 0 (--) center= ( -7.945, 15.633, 13.292), error= -1.000000 against atom [0] [10] x^10 y^-4 z^-2 w^4 [wxz], code= D, atom= 0 (--) center= ( -7.258, 16.081, 13.473), error= -1.000000 against atom [0] [11] x^10 y^-5 z^-2 w^5 [yxz], code= U, atom= 0 (--) center= ( -7.273, 16.918, 13.404), error= -1.000000 against atom [0] [12] x^10 y^-5 z^-3 w^5 [zyx], code= U, atom= 0 (--) center= ( -7.974, 17.307, 13.154), error= -1.000000 against atom [0] [13] x^9 y^-5 z^-3 w^5 [xzy], code= U, atom= 0 (--) center= ( -8.007, 17.665, 12.394), error= -1.000000 against atom [0] [14] x^9 y^-6 z^-3 w^5 [yxz], code= U, atom= 0 (--) center= ( -8.022, 18.502, 12.325), error= -1.000000 against atom [0] [15] x^9 y^-6 z^-4 w^5 [zyx], code= U, atom= 8 (CA) center= ( -8.723, 18.890, 12.075), error= 0.642579 against atom [8] [16] x^9 y^-6 z^-4 w^5 [zyw], code= D, atom= 0 (--) center= ( -8.757, 19.249, 11.315), error= -1.000000 against atom [0] [17] x^9 y^-6 z^-3 w^5 [ywz], code= D, atom= 0 (--) center= ( -8.089, 19.218, 10.807), error= -1.000000 against atom [0] [18] x^9 y^-5 z^-3 w^5 [wzy], code= D, atom= 0 (--) center= ( -8.107, 18.739, 10.117), error= -1.000000 against atom [0] [19] x^8 y^-5 z^-3 w^6 [xzy], code= U, atom= 0 (--) center= ( -8.141, 19.097, 9.358), error= -1.000000 against atom [0] [20] x^8 y^-5 z^-3 w^6 [xzw], code= D, atom= 0 (--) center= ( -8.155, 19.934, 9.289), error= -1.000000 against atom [0] [21] x^9 y^-5 z^-3 w^6 [zwx], code= D, atom= 11 (CA) center= ( -8.136, 20.413, 9.979), error= 0.962694 against atom [11] [22] x^9 y^-6 z^-2 w^6 [ywx], code= U, atom= 0 (--) center= ( -7.450, 20.862, 10.160), error= -1.000000 against atom [0] [23] x^9 y^-6 z^-2 w^6 [ywz], code= D, atom= 0 (--) center= ( -6.782, 20.831, 9.652), error= -1.000000 against atom [0] [24] x^9 y^-5 z^-2 w^6 [wzy], code= D, atom= 0 (--) center= ( -6.800, 20.353, 8.962), error= -1.000000 against atom [0] [25] x^9 y^-5 z^-2 w^7 [zyw], code= D, atom= 0 (--) center= ( -6.834, 20.711, 8.203), error= -1.000000 against atom [0] [26] x^8 y^-5 z^-1 w^7 [xyw], code= U, atom= 0 (--) center= ( -6.166, 20.680, 7.694), error= -1.000000 against atom [0] [27] x^8 y^-5 z^-1 w^6 [wxy], code= U, atom= 0 (--) center= ( -5.465, 20.292, 7.945), error= -1.000000 against atom [0] [28] x^8 y^-6 z^-1 w^6 [ywx], code= U, atom= 0 (--) center= ( -4.778, 20.740, 8.127), error= -1.000000 against atom [0] [29] x^8 y^-6 z^-1 w^6 [ywz], code= D, atom= 14 (CA) center= ( -4.110, 20.710, 7.618), error= 0.745226 against atom [14] [30] x^8 y^-5 z^-1 w^6 [wzy], code= D, atom= 0 (--) center= ( -4.129, 20.231, 6.928), error= -1.000000 against atom [0] [31] x^8 y^-5 z^-1 w^7 [zyw], code= D, atom= 0 (--) center= ( -4.162, 20.589, 6.169), error= -1.000000 against atom [0] [32] x^7 y^-5 z^0 w^7 [xyw], code= U, atom= 0 (--) center= ( -3.494, 20.559, 5.661), error= -1.000000 against atom [0] [33] x^7 y^-5 z^0 w^6 [wxy], code= U, atom= 0 (--) center= ( -2.793, 20.170, 5.912), error= -1.000000 against atom [0] [34] x^7 y^-6 z^0 w^6 [ywx], code= U, atom= 0 (--) center= ( -2.106, 20.619, 6.093), error= -1.000000 against atom [0] [35] x^7 y^-6 z^0 w^6 [ywz], code= D, atom= 0 (--) center= ( -1.438, 20.588, 5.585), error= -1.000000 against atom [0] [36] x^6 y^-5 z^0 w^6 [xwz], code= U, atom= 0 (--) center= ( -1.457, 20.110, 4.895), error= -1.000000 against atom [0] [37] x^6 y^-5 z^-1 w^6 [zxw], code= U, atom= 17 (CA) center= ( -2.143, 19.661, 4.713), error= 0.372396 against atom [17] [38] x^6 y^-5 z^-1 w^6 [zxy], code= D, atom= 0 (--) center= ( -2.129, 18.824, 4.782), error= -1.000000 against atom [0] [39] x^6 y^-5 z^0 w^6 [xyz], code= D, atom= 0 (--) center= ( -1.427, 18.436, 5.033), error= -1.000000 against atom [0] [40] x^7 y^-5 z^0 w^6 [yzx], code= D, atom= 0 (--) center= ( -1.394, 18.077, 5.792), error= -1.000000 against atom [0] [41] x^7 y^-4 z^0 w^5 [wzx], code= U, atom= 0 (--) center= ( -1.379, 17.240, 5.861), error= -1.000000 against atom [0] [42] x^6 y^-4 z^0 w^5 [xwz], code= U, atom= 20 (CA) center= ( -1.398, 16.762, 5.172), error= 0.950064 against atom [20] [43] x^6 y^-4 z^-1 w^5 [zxw], code= U, atom= 0 (--) center= ( -2.085, 16.313, 4.990), error= -1.000000 against atom [0] [44] x^6 y^-4 z^-1 w^4 [wzx], code= U, atom= 0 (--) center= ( -2.070, 15.476, 5.059), error= -1.000000 against atom [0] [45] x^6 y^-4 z^-1 w^4 [wzy], code= D, atom= 0 (--) center= ( -2.089, 14.997, 4.369), error= -1.000000 against atom [0] [46] x^6 y^-4 z^-1 w^5 [zyw], code= D, atom= 23 (CA) center= ( -2.122, 15.355, 3.610), error= 0.995775 against atom [23] [47] x^6 y^-4 z^0 w^5 [ywz], code= D, atom= 0 (--) center= ( -1.454, 15.325, 3.102), error= -1.000000 against atom [0] [48] x^6 y^-3 z^0 w^5 [wzy], code= D, atom= 0 (--) center= ( -1.473, 14.846, 2.412), error= -1.000000 against atom [0] [49] x^6 y^-3 z^0 w^6 [zyw], code= D, atom= 0 (--) center= ( -1.506, 15.204, 1.653), error= -1.000000 against atom [0] [50] x^5 y^-3 z^1 w^6 [xyw], code= U, atom= 0 (--) center= ( -0.838, 15.174, 1.145), error= -1.000000 against atom [0] [51] x^5 y^-3 z^1 w^5 [wxy], code= U, atom= 0 (--) center= ( -0.137, 14.785, 1.395), error= -1.000000 against atom [0] [52] x^5 y^-4 z^1 w^5 [ywx], code= U, atom= 0 (--) center= ( 0.550, 15.234, 1.577), error= -1.000000 against atom [0] [53] x^4 y^-4 z^1 w^5 [xyw], code= U, atom= 0 (--) center= ( 1.218, 15.203, 1.068), error= -1.000000 against atom [0] [54] x^4 y^-4 z^1 w^5 [xyz], code= D, atom= 26 (CA) center= ( 1.919, 14.815, 1.319), error= 1.065248 against atom [26] [55] x^5 y^-4 z^1 w^4 [wyz], code= U, atom= 0 (--) center= ( 1.952, 14.457, 2.078), error= -1.000000 against atom [0] [56] x^5 y^-4 z^0 w^4 [zwy], code= U, atom= 0 (--) center= ( 1.284, 14.487, 2.586), error= -1.000000 against atom [0] [57] x^5 y^-5 z^0 w^4 [yzw], code= U, atom= 0 (--) center= ( 1.303, 14.966, 3.276), error= -1.000000 against atom [0] [58] x^5 y^-5 z^0 w^4 [yzx], code= D, atom= 0 (--) center= ( 1.336, 14.608, 4.035), error= -1.000000 against atom [0] [59] x^5 y^-4 z^0 w^3 [wzx], code= U, atom= 0 (--) center= ( 1.351, 13.771, 4.105), error= -1.000000 against atom [0] [60] x^4 y^-4 z^0 w^3 [xwz], code= U, atom= 0 (--) center= ( 1.332, 13.292, 3.415), error= -1.000000 against atom [0] [61] x^4 y^-4 z^-1 w^3 [zxw], code= U, atom= 0 (--) center= ( 0.646, 12.843, 3.233), error= -1.000000 against atom [0] [62] x^4 y^-4 z^-1 w^2 [wzx], code= U, atom= 29 (CA) center= ( 0.660, 12.006, 3.303), error= 0.675960 against atom [29] [63] x^3 y^-4 z^-1 w^2 [xwz], code= U, atom= 0 (--) center= ( 0.641, 11.528, 2.613), error= -1.000000 against atom [0] [64] x^3 y^-4 z^-1 w^2 [xwy], code= D, atom= 0 (--) center= ( -0.045, 11.079, 2.431), error= -1.000000 against atom [0] [65] x^4 y^-4 z^-1 w^2 [wyx], code= D, atom= 0 (--) center= ( -0.713, 11.109, 2.940), error= -1.000000 against atom [0] [66] x^4 y^-4 z^-2 w^3 [zyx], code= U, atom= 0 (--) center= ( -1.414, 11.498, 2.689), error= -1.000000 against atom [0] [67] x^4 y^-4 z^-2 w^3 [zyw], code= D, atom= 0 (--) center= ( -1.448, 11.856, 1.930), error= -1.000000 against atom [0] [68] x^4 y^-4 z^-1 w^3 [ywz], code= D, atom= 0 (--) center= ( -0.780, 11.826, 1.421), error= -1.000000 against atom [0] [69] x^3 y^-3 z^-1 w^3 [xwz], code= U, atom= 0 (--) center= ( -0.798, 11.347, 0.731), error= -1.000000 against atom [0] [70] x^3 y^-3 z^-2 w^3 [zxw], code= U, atom= 32 (CA) center= ( -1.485, 10.898, 0.550), error= 0.450411 against atom [32] [71] x^3 y^-3 z^-2 w^2 [wzx], code= U, atom= 0 (--) center= ( -1.471, 10.061, 0.619), error= -1.000000 against atom [0] [72] x^3 y^-3 z^-2 w^2 [wzy], code= D, atom= 0 (--) center= ( -1.489, 9.583, -0.071), error= -1.000000 against atom [0] [73] x^3 y^-3 z^-2 w^3 [zyw], code= D, atom= 0 (--) center= ( -1.523, 9.941, -0.830), error= -1.000000 against atom [0] [74] x^2 y^-3 z^-1 w^3 [xyw], code= U, atom= 0 (--) center= ( -0.855, 9.910, -1.338), error= -1.000000 against atom [0] [75] x^2 y^-3 z^-1 w^2 [wxy], code= U, atom= 0 (--) center= ( -0.153, 9.522, -1.087), error= -1.000000 against atom [0] [76] x^2 y^-4 z^-1 w^2 [ywx], code= U, atom= 0 (--) center= ( 0.533, 9.970, -0.906), error= -1.000000 against atom [0] [77] x^1 y^-4 z^-1 w^2 [xyw], code= U, atom= 35 (CA) center= ( 1.201, 9.940, -1.414), error= 1.276258 against atom [35] [78] x^1 y^-4 z^-1 w^1 [wxy], code= U, atom= 0 (--) center= ( 1.903, 9.551, -1.164), error= -1.000000 against atom [0] [79] x^1 y^-4 z^-1 w^1 [wxz], code= D, atom= 0 (--) center= ( 2.589, 10.000, -0.982), error= -1.000000 against atom [0] [80] x^1 y^-4 z^-1 w^2 [xzw], code= D, atom= 0 (--) center= ( 2.575, 10.837, -1.051), error= -1.000000 against atom [0] [81] x^2 y^-5 z^-1 w^2 [yzw], code= U, atom= 0 (--) center= ( 2.593, 11.316, -0.362), error= -1.000000 against atom [0] [82] x^2 y^-5 z^-1 w^2 [yzx], code= D, atom= 0 (--) center= ( 2.627, 10.958, 0.398), error= -1.000000 against atom [0] [83] x^2 y^-4 z^-1 w^2 [zxy], code= D, atom= 0 (--) center= ( 2.641, 10.121, 0.467), error= -1.000000 against atom [0] [84] x^2 y^-4 z^0 w^2 [xyz], code= D, atom= 0 (--) center= ( 3.343, 9.732, 0.717), error= -1.000000 against atom [0] [85] x^3 y^-4 z^0 w^2 [yzx], code= D, atom= 38 (CA) center= ( 3.376, 9.374, 1.477), error= 1.855997 against atom [38] [86] x^3 y^-3 z^0 w^1 [wzx], code= U, atom= 0 (--) center= ( 3.391, 8.537, 1.546), error= -1.000000 against atom [0] [87] x^2 y^-3 z^0 w^1 [xwz], code= U, atom= 0 (--) center= ( 3.372, 8.058, 0.856), error= -1.000000 against atom [0] [88] x^2 y^-3 z^0 w^1 [xwy], code= D, atom= 0 (--) center= ( 2.685, 7.610, 0.674), error= -1.000000 against atom [0] [89] x^3 y^-3 z^-1 w^1 [zwy], code= U, atom= 0 (--) center= ( 2.017, 7.640, 1.183), error= -1.000000 against atom [0] [90] x^3 y^-4 z^-1 w^1 [yzw], code= U, atom= 0 (--) center= ( 2.036, 8.119, 1.873), error= -1.000000 against atom [0] [91] x^3 y^-4 z^-1 w^1 [yzx], code= D, atom= 0 (--) center= ( 2.069, 7.761, 2.632), error= -1.000000 against atom [0] [92] x^3 y^-3 z^-1 w^0 [wzx], code= U, atom= 0 (--) center= ( 2.084, 6.924, 2.701), error= -1.000000 against atom [0] [93] x^3 y^-3 z^-1 w^0 [wzy], code= D, atom= 41 (CA) center= ( 2.065, 6.445, 2.011), error= 1.048892 against atom [41] [94] x^2 y^-3 z^-1 w^1 [xzy], code= U, atom= 0 (--) center= ( 2.032, 6.803, 1.252), error= -1.000000 against atom [0] [95] x^2 y^-4 z^-1 w^1 [yxz], code= U, atom= 0 (--) center= ( 2.017, 7.640, 1.183), error= -1.000000 against atom [0] [96] x^2 y^-4 z^-1 w^1 [yxw], code= D, atom= 0 (--) center= ( 1.316, 8.028, 0.932), error= -1.000000 against atom [0] [97] x^2 y^-3 z^-2 w^1 [zxw], code= U, atom= 0 (--) center= ( 0.629, 7.580, 0.751), error= -1.000000 against atom [0] [98] x^2 y^-3 z^-2 w^0 [wzx], code= U, atom= 0 (--) center= ( 0.644, 6.743, 0.820), error= -1.000000 against atom [0] [99] x^2 y^-3 z^-2 w^0 [wzy], code= D, atom= 0 (--) center= ( 0.625, 6.264, 0.130), error= -1.000000 against atom [0] [100] x^2 y^-3 z^-2 w^1 [zyw], code= D, atom= 0 (--) center= ( 0.592, 6.622, -0.629), error= -1.000000 against atom [0] [101] x^2 y^-3 z^-1 w^1 [ywz], code= D, atom= 44 (CA) center= ( 1.260, 6.592, -1.138), error= 0.786547 against atom [44] [102] x^2 y^-2 z^-1 w^1 [wzy], code= D, atom= 0 (--) center= ( 1.241, 6.113, -1.827), error= -1.000000 against atom [0] [103] x^2 y^-2 z^-1 w^2 [zyw], code= D, atom= 0 (--) center= ( 1.208, 6.471, -2.587), error= -1.000000 against atom [0] [104] x^1 y^-2 z^0 w^2 [xyw], code= U, atom= 0 (--) center= ( 1.876, 6.441, -3.095), error= -1.000000 against atom [0] [105] x^1 y^-2 z^0 w^1 [wxy], code= U, atom= 0 (--) center= ( 2.577, 6.052, -2.844), error= -1.000000 against atom [0] [106] x^1 y^-3 z^0 w^1 [ywx], code= U, atom= 0 (--) center= ( 3.264, 6.501, -2.663), error= -1.000000 against atom [0] [107] x^1 y^-3 z^0 w^1 [ywz], code= D, atom= 0 (--) center= ( 3.932, 6.470, -3.171), error= -1.000000 against atom [0] [108] x^0 y^-2 z^0 w^1 [xwz], code= U, atom= 0 (--) center= ( 3.913, 5.991, -3.861), error= -1.000000 against atom [0] [109] x^0 y^-2 z^-1 w^1 [zxw], code= U, atom= 47 (CA) center= ( 3.226, 5.543, -4.043), error= 0.315247 against atom [47] [110] x^0 y^-2 z^-1 w^1 [zxy], code= D, atom= 0 (--) center= ( 3.241, 4.706, -3.973), error= -1.000000 against atom [0] [111] x^0 y^-2 z^0 w^1 [xyz], code= D, atom= 0 (--) center= ( 3.942, 4.317, -3.723), error= -1.000000 against atom [0] [112] x^1 y^-2 z^0 w^0 [wyz], code= U, atom= 0 (--) center= ( 3.976, 3.959, -2.964), error= -1.000000 against atom [0] [113] x^1 y^-2 z^-1 w^0 [zwy], code= U, atom= 0 (--) center= ( 3.308, 3.990, -2.455), error= -1.000000 against atom [0] [114] x^1 y^-3 z^-1 w^0 [yzw], code= U, atom= 0 (--) center= ( 3.326, 4.469, -1.765), error= -1.000000 against atom [0] [115] x^1 y^-3 z^-1 w^0 [yzx], code= D, atom= 0 (--) center= ( 3.360, 4.110, -1.006), error= -1.000000 against atom [0] [116] x^1 y^-2 z^-1 w^0 [zxy], code= D, atom= 0 (--) center= ( 3.374, 3.273, -0.937), error= -1.000000 against atom [0] [117] x^1 y^-2 z^0 w^0 [xyz], code= D, atom= 50 (CA) center= ( 4.076, 2.885, -0.686), error= 0.562072 against atom [50] [118] x^2 y^-2 z^0 w^-1 [wyz], code= U, atom= 0 (--) center= ( 4.109, 2.527, 0.073), error= -1.000000 against atom [0] [119] x^2 y^-2 z^0 w^-1 [wyx], code= D, atom= 0 (--) center= ( 3.441, 2.557, 0.581), error= -1.000000 against atom [0] [120] x^2 y^-2 z^0 w^0 [yxw], code= D, atom= 0 (--) center= ( 2.740, 2.946, 0.331), error= -1.000000 against atom [0] [121] x^2 y^-1 z^0 w^0 [xwy], code= D, atom= 0 (--) center= ( 2.053, 2.497, 0.149), error= -1.000000 against atom [0] [122] x^3 y^-1 z^0 w^0 [wyx], code= D, atom= 53 (CA) center= ( 1.385, 2.527, 0.657), error= 1.265177 against atom [53] [123] x^3 y^-1 z^-1 w^1 [zyx], code= U, atom= 0 (--) center= ( 0.684, 2.916, 0.407), error= -1.000000 against atom [0] [124] x^3 y^-1 z^-1 w^1 [zyw], code= D, atom= 0 (--) center= ( 0.650, 3.274, -0.352), error= -1.000000 against atom [0] [125] x^3 y^-1 z^0 w^1 [ywz], code= D, atom= 0 (--) center= ( 1.318, 3.244, -0.861), error= -1.000000 against atom [0] [126] x^2 y^0 z^0 w^1 [xwz], code= U, atom= 0 (--) center= ( 1.300, 2.765, -1.551), error= -1.000000 against atom [0] [127] x^2 y^0 z^-1 w^1 [zxw], code= U, atom= 0 (--) center= ( 0.613, 2.316, -1.732), error= -1.000000 against atom [0] [128] x^2 y^0 z^-1 w^0 [wzx], code= U, atom= 0 (--) center= ( 0.628, 1.479, -1.663), error= -1.000000 against atom [0] [129] x^2 y^0 z^-1 w^0 [wzy], code= D, atom= 0 (--) center= ( 0.609, 1.001, -2.353), error= -1.000000 against atom [0] [130] x^2 y^0 z^-1 w^1 [zyw], code= D, atom= 56 (CA) center= ( 0.576, 1.359, -3.112), error= 1.056699 against atom [56] [131] x^2 y^0 z^0 w^1 [ywz], code= D, atom= 0 (--) center= ( 1.244, 1.328, -3.620), error= -1.000000 against atom [0] [132] x^1 y^1 z^0 w^1 [xwz], code= U, atom= 0 (--) center= ( 1.225, 0.849, -4.310), error= -1.000000 against atom [0] [133] x^1 y^1 z^-1 w^1 [zxw], code= U, atom= 0 (--) center= ( 0.538, 0.401, -4.492), error= -1.000000 against atom [0] [134] x^1 y^1 z^-1 w^1 [zxy], code= D, atom= 0 (--) center= ( 0.553, -0.436, -4.422), error= -1.000000 against atom [0] [135] x^1 y^1 z^0 w^0 [wxy], code= U, atom= 0 (--) center= ( 1.254, -0.825, -4.172), error= -1.000000 against atom [0] [136] x^1 y^0 z^0 w^0 [ywx], code= U, atom= 0 (--) center= ( 1.941, -0.376, -3.990), error= -1.000000 against atom [0] [137] x^0 y^0 z^0 w^0 [xyw], code= U, atom= 0 (--) center= ( 2.609, -0.406, -4.499), error= -1.000000 against atom [0] [138] x^0 y^0 z^0 w^0 [xyz], code= D, atom= 59 (CA) center= ( 3.310, -0.795, -4.248), error= 0.000000 against atom [59] [139] x^1 y^0 z^0 w^-1 [wyz], code= U, atom= 0 (--) center= ( 3.343, -1.153, -3.489), error= -1.000000 against atom [0] [140] x^1 y^0 z^-1 w^-1 [zwy], code= U, atom= 0 (--) center= ( 2.675, -1.123, -2.981), error= -1.000000 against atom [0] [141] x^1 y^-1 z^-1 w^-1 [yzw], code= U, atom= 0 (--) center= ( 2.694, -0.644, -2.291), error= -1.000000 against atom [0] [142] x^1 y^-1 z^-1 w^-1 [yzx], code= D, atom= 0 (--) center= ( 2.727, -1.002, -1.532), error= -1.000000 against atom [0] [143] x^1 y^0 z^-1 w^-2 [wzx], code= U, atom= 0 (--) center= ( 2.742, -1.839, -1.462), error= -1.000000 against atom [0] [144] x^0 y^0 z^-1 w^-2 [xwz], code= U, atom= 0 (--) center= ( 2.723, -2.318, -2.152), error= -1.000000 against atom [0] [145] x^0 y^0 z^-1 w^-2 [xwy], code= D, atom= 0 (--) center= ( 2.037, -2.766, -2.334), error= -1.000000 against atom [0] [146] x^1 y^0 z^-1 w^-2 [wyx], code= D, atom= 62 (CA) center= ( 1.369, -2.736, -1.825), error= 1.086108 against atom [62] [147] x^1 y^0 z^-1 w^-1 [yxw], code= D, atom= 0 (--) center= ( 0.667, -2.348, -2.076), error= -1.000000 against atom [0] [148] x^1 y^1 z^-1 w^-1 [xwy], code= D, atom= 0 (--) center= ( -0.019, -2.796, -2.257), error= -1.000000 against atom [0] [149] x^2 y^1 z^-1 w^-1 [wyx], code= D, atom= 0 (--) center= ( -0.687, -2.766, -1.749), error= -1.000000 against atom [0] [150] x^2 y^1 z^-1 w^0 [yxw], code= D, atom= 0 (--) center= ( -1.389, -2.377, -2.000), error= -1.000000 against atom [0] [151] x^2 y^2 z^-2 w^0 [zxw], code= U, atom= 0 (--) center= ( -2.075, -2.826, -2.181), error= -1.000000 against atom [0] [152] x^2 y^2 z^-2 w^-1 [wzx], code= U, atom= 65 (CA) center= ( -2.061, -3.663, -2.112), error= 0.816495 against atom [65] [153] x^2 y^2 z^-2 w^-1 [wzy], code= D, atom= 0 (--) center= ( -2.079, -4.141, -2.802), error= -1.000000 against atom [0] [154] x^2 y^2 z^-2 w^0 [zyw], code= D, atom= 0 (--) center= ( -2.113, -3.783, -3.561), error= -1.000000 against atom [0] [155] x^2 y^2 z^-1 w^0 [ywz], code= D, atom= 0 (--) center= ( -1.445, -3.814, -4.069), error= -1.000000 against atom [0] [156] x^2 y^3 z^-1 w^0 [wzy], code= D, atom= 0 (--) center= ( -1.463, -4.293, -4.759), error= -1.000000 against atom [0] [157] x^2 y^3 z^-1 w^1 [zyw], code= D, atom= 0 (--) center= ( -1.497, -3.934, -5.518), error= -1.000000 against atom [0] [158] x^1 y^3 z^0 w^1 [xyw], code= U, atom= 0 (--) center= ( -0.829, -3.965, -6.027), error= -1.000000 against atom [0] [159] x^1 y^3 z^0 w^1 [xyz], code= D, atom= 68 (CA) center= ( -0.127, -4.353, -5.776), error= 0.321065 against atom [68] [160] x^2 y^3 z^0 w^1 [yzx], code= D, atom= 0 (--) center= ( -0.094, -4.711, -5.017), error= -1.000000 against atom [0] [161] x^2 y^4 z^0 w^1 [zxy], code= D, atom= 0 (--) center= ( -0.080, -5.548, -4.948), error= -1.000000 against atom [0] [162] x^2 y^4 z^1 w^0 [wxy], code= U, atom= 0 (--) center= ( 0.622, -5.937, -4.697), error= -1.000000 against atom [0] [163] x^2 y^3 z^1 w^0 [ywx], code= U, atom= 0 (--) center= ( 1.308, -5.489, -4.516), error= -1.000000 against atom [0] [164] x^1 y^3 z^1 w^0 [xyw], code= U, atom= 0 (--) center= ( 1.976, -5.519, -5.024), error= -1.000000 against atom [0] [165] x^1 y^3 z^1 w^0 [xyz], code= D, atom= 0 (--) center= ( 2.678, -5.907, -4.773), error= -1.000000 against atom [0] [166] x^2 y^3 z^1 w^-1 [wyz], code= U, atom= 0 (--) center= ( 2.711, -6.266, -4.014), error= -1.000000 against atom [0] [167] x^2 y^3 z^0 w^-1 [zwy], code= U, atom= 71 (CA) center= ( 2.043, -6.235, -3.506), error= 0.620289 against atom [71] [168] x^2 y^2 z^0 w^-1 [yzw], code= U, atom= 0 (--) center= ( 2.062, -5.756, -2.816), error= -1.000000 against atom [0] [169] x^2 y^2 z^0 w^-1 [yzx], code= D, atom= 0 (--) center= ( 2.095, -6.115, -2.057), error= -1.000000 against atom [0] [170] x^2 y^3 z^0 w^-2 [wzx], code= U, atom= 0 (--) center= ( 2.110, -6.952, -1.988), error= -1.000000 against atom [0] [171] x^1 y^3 z^0 w^-2 [xwz], code= U, atom= 0 (--) center= ( 2.091, -7.430, -2.678), error= -1.000000 against atom [0] [172] x^1 y^3 z^0 w^-2 [xwy], code= D, atom= 0 (--) center= ( 1.404, -7.879, -2.859), error= -1.000000 against atom [0] [173] x^2 y^3 z^0 w^-2 [wyx], code= D, atom= 0 (--) center= ( 0.736, -7.849, -2.351), error= -1.000000 against atom [0] [174] x^2 y^3 z^0 w^-1 [yxw], code= D, atom= 0 (--) center= ( 0.035, -7.460, -2.601), error= -1.000000 against atom [0] [175] x^2 y^4 z^-1 w^-1 [zxw], code= U, atom= 74 (CA) center= ( -0.652, -7.908, -2.783), error= 1.168089 against atom [74] [176] x^2 y^4 z^-1 w^-2 [wzx], code= U, atom= 0 (--) center= ( -0.637, -8.745, -2.714), error= -1.000000 against atom [0] [177] x^2 y^4 z^-1 w^-2 [wzy], code= D, atom= 0 (--) center= ( -0.656, -9.224, -3.403), error= -1.000000 against atom [0] [178] x^1 y^4 z^-1 w^-1 [xzy], code= U, atom= 0 (--) center= ( -0.689, -8.866, -4.163), error= -1.000000 against atom [0] [179] x^1 y^3 z^-1 w^-1 [yxz], code= U, atom= 0 (--) center= ( -0.704, -8.029, -4.232), error= -1.000000 against atom [0] [180] x^1 y^3 z^-1 w^-1 [yxw], code= D, atom= 0 (--) center= ( -1.405, -7.641, -4.482), error= -1.000000 against atom [0] [181] x^1 y^4 z^-2 w^-1 [zxw], code= U, atom= 0 (--) center= ( -2.092, -8.089, -4.664), error= -1.000000 against atom [0] [182] x^1 y^4 z^-2 w^-2 [wzx], code= U, atom= 77 (CA) center= ( -2.077, -8.926, -4.595), error= 0.562017 against atom [77] [183] x^1 y^4 z^-2 w^-2 [wzy], code= D, atom= 0 (--) center= ( -2.096, -9.405, -5.285), error= -1.000000 against atom [0] [184] x^1 y^4 z^-2 w^-1 [zyw], code= D, atom= 0 (--) center= ( -2.129, -9.047, -6.044), error= -1.000000 against atom [0] [185] x^0 y^4 z^-1 w^-1 [xyw], code= U, atom= 0 (--) center= ( -1.461, -9.077, -6.552), error= -1.000000 against atom [0] [186] x^0 y^4 z^-1 w^-1 [xyz], code= D, atom= 0 (--) center= ( -0.760, -9.466, -6.301), error= -1.000000 against atom [0] [187] x^1 y^4 z^-1 w^-1 [yzx], code= D, atom= 0 (--) center= ( -0.726, -9.824, -5.542), error= -1.000000 against atom [0] [188] x^1 y^5 z^-1 w^-1 [zxy], code= D, atom= 0 (--) center= ( -0.712, -10.661, -5.473), error= -1.000000 against atom [0] [189] x^1 y^5 z^0 w^-1 [xyz], code= D, atom= 80 (CA) center= ( -0.011, -11.049, -5.222), error= 0.699979 against atom [80] [190] x^2 y^5 z^0 w^-1 [yzx], code= D, atom= 0 (--) center= ( 0.023, -11.408, -4.463), error= -1.000000 against atom [0] [191] x^2 y^6 z^0 w^-1 [zxy], code= D, atom= 0 (--) center= ( 0.037, -12.245, -4.394), error= -1.000000 against atom [0] [192] x^2 y^6 z^1 w^-1 [xyz], code= D, atom= 0 (--) center= ( 0.739, -12.633, -4.143), error= -1.000000 against atom [0] [193] x^3 y^6 z^1 w^-2 [wyz], code= U, atom= 0 (--) center= ( 0.772, -12.991, -3.384), error= -1.000000 against atom [0] [194] x^3 y^6 z^0 w^-2 [zwy], code= U, atom= 0 (--) center= ( 0.104, -12.961, -2.876), error= -1.000000 against atom [0] [195] x^3 y^5 z^0 w^-2 [yzw], code= U, atom= 83 (CA) center= ( 0.123, -12.482, -2.186), error= 0.484919 against atom [83] [196] x^3 y^5 z^0 w^-3 [wyz], code= U, atom= 0 (--) center= ( 0.156, -12.840, -1.427), error= -1.000000 against atom [0] [197] x^3 y^5 z^0 w^-3 [wyx], code= D, atom= 0 (--) center= ( -0.512, -12.810, -0.919), error= -1.000000 against atom [0] [198] x^3 y^5 z^0 w^-2 [yxw], code= D, atom= 0 (--) center= ( -1.213, -12.421, -1.169), error= -1.000000 against atom [0] [199] x^3 y^6 z^0 w^-2 [xwy], code= D, atom= 0 (--) center= ( -1.900, -12.870, -1.351), error= -1.000000 against atom [0] [200] x^4 y^6 z^0 w^-2 [wyx], code= D, atom= 0 (--) center= ( -2.568, -12.839, -0.842), error= -1.000000 against atom [0] [201] x^4 y^6 z^-1 w^-1 [zyx], code= U, atom= 86 (CA) center= ( -3.269, -12.451, -1.093), error= 0.492340 against atom [86] [202] x^4 y^6 z^-1 w^-1 [zyw], code= D, atom= 0 (--) center= ( -3.303, -12.093, -1.852), error= -1.000000 against atom [0] [203] x^4 y^6 z^0 w^-1 [ywz], code= D, atom= 0 (--) center= ( -2.635, -12.123, -2.361), error= -1.000000 against atom [0] [204] x^3 y^7 z^0 w^-1 [xwz], code= U, atom= 0 (--) center= ( -2.653, -12.602, -3.050), error= -1.000000 against atom [0] [205] x^3 y^7 z^0 w^-1 [xwy], code= D, atom= 0 (--) center= ( -3.340, -13.050, -3.232), error= -1.000000 against atom [0] [206] x^4 y^7 z^0 w^-1 [wyx], code= D, atom= 0 (--) center= ( -4.008, -13.020, -2.723), error= -1.000000 against atom [0] [207] x^4 y^7 z^-1 w^0 [zyx], code= U, atom= 0 (--) center= ( -4.709, -12.632, -2.974), error= -1.000000 against atom [0] [208] x^4 y^7 z^-1 w^0 [zyw], code= D, atom= 89 (CA) center= ( -4.743, -12.273, -3.733), error= 0.963179 against atom [89] [209] x^4 y^7 z^0 w^0 [ywz], code= D, atom= 0 (--) center= ( -4.075, -12.304, -4.242), error= -1.000000 against atom [0] [210] x^3 y^8 z^0 w^0 [xwz], code= U, atom= 0 (--) center= ( -4.093, -12.783, -4.932), error= -1.000000 against atom [0] [211] x^3 y^8 z^-1 w^0 [zxw], code= U, atom= 0 (--) center= ( -4.780, -13.231, -5.113), error= -1.000000 against atom [0] [212] x^3 y^8 z^-1 w^-1 [wzx], code= U, atom= 0 (--) center= ( -4.765, -14.068, -5.044), error= -1.000000 against atom [0] [213] x^3 y^8 z^-1 w^-1 [wzy], code= D, atom= 0 (--) center= ( -4.784, -14.547, -5.734), error= -1.000000 against atom [0] [214] x^3 y^8 z^-1 w^0 [zyw], code= D, atom= 0 (--) center= ( -4.817, -14.189, -6.493), error= -1.000000 against atom [0] [215] x^3 y^8 z^0 w^0 [ywz], code= D, atom= 0 (--) center= ( -4.149, -14.219, -7.001), error= -1.000000 against atom [0] [216] x^3 y^9 z^0 w^0 [wzy], code= D, atom= 92 (CA) center= ( -4.168, -14.698, -7.691), error= 0.480780 against atom [92] [217] x^3 y^9 z^0 w^1 [zyw], code= D, atom= 0 (--) center= ( -4.201, -14.340, -8.450), error= -1.000000 against atom [0] [218] x^2 y^9 z^1 w^1 [xyw], code= U, atom= 0 (--) center= ( -3.533, -14.370, -8.959), error= -1.000000 against atom [0] [219] x^2 y^9 z^1 w^0 [wxy], code= U, atom= 0 (--) center= ( -2.832, -14.759, -8.708), error= -1.000000 against atom [0] [220] x^2 y^8 z^1 w^0 [ywx], code= U, atom= 0 (--) center= ( -2.145, -14.310, -8.526), error= -1.000000 against atom [0] [221] x^1 y^8 z^1 w^0 [xyw], code= U, atom= 0 (--) center= ( -1.477, -14.341, -9.035), error= -1.000000 against atom [0] [222] x^1 y^8 z^1 w^-1 [wxy], code= U, atom= 0 (--) center= ( -0.776, -14.729, -8.784), error= -1.000000 against atom [0] [223] x^1 y^8 z^1 w^-1 [wxz], code= D, atom= 0 (--) center= ( -0.089, -14.281, -8.603), error= -1.000000 against atom [0] [224] x^1 y^7 z^1 w^0 [yxz], code= U, atom= 95 (CA) center= ( -0.104, -13.444, -8.672), error= 0.842074 against atom [95] [225] x^1 y^7 z^0 w^0 [zyx], code= U, atom= 0 (--) center= ( -0.805, -13.055, -8.923), error= -1.000000 against atom [0] [226] x^1 y^7 z^0 w^0 [zyw], code= D, atom= 0 (--) center= ( -0.839, -12.697, -9.682), error= -1.000000 against atom [0] [227] x^1 y^7 z^1 w^0 [ywz], code= D, atom= 0 (--) center= ( -0.171, -12.727, -10.190), error= -1.000000 against atom [0] [228] x^1 y^8 z^1 w^0 [wzy], code= D, atom= 0 (--) center= ( -0.189, -13.206, -10.880), error= -1.000000 against atom [0] [229] x^0 y^8 z^1 w^1 [xzy], code= U, atom= 0 (--) center= ( -0.223, -12.848, -11.639), error= -1.000000 against atom [0] [230] x^0 y^7 z^1 w^1 [yxz], code= U, atom= 0 (--) center= ( -0.237, -12.011, -11.708), error= -1.000000 against atom [0] [231] x^0 y^7 z^0 w^1 [zyx], code= U, atom= 98 (CA) center= ( -0.938, -11.623, -11.959), error= 1.022348 against atom [98] [232] x^0 y^7 z^0 w^1 [zyw], code= D, atom= 0 (--) center= ( -0.972, -11.264, -12.718), error= -1.000000 against atom [0] [233] x^-1 y^7 z^1 w^1 [xyw], code= U, atom= 0 (--) center= ( -0.304, -11.295, -13.226), error= -1.000000 against atom [0] [234] x^-1 y^7 z^1 w^0 [wxy], code= U, atom= 0 (--) center= ( 0.397, -11.683, -12.976), error= -1.000000 against atom [0] [235] x^-1 y^6 z^1 w^0 [ywx], code= U, atom= 0 (--) center= ( 1.084, -11.235, -12.794), error= -1.000000 against atom [0] [236] x^-2 y^6 z^1 w^0 [xyw], code= U, atom= 0 (--) center= ( 1.752, -11.265, -13.303), error= -1.000000 against atom [0] [237] x^-2 y^6 z^1 w^-1 [wxy], code= U, atom= 0 (--) center= ( 2.453, -11.654, -13.052), error= -1.000000 against atom [0] [238] x^-2 y^6 z^1 w^-1 [wxz], code= D, atom= 0 (--) center= ( 3.140, -11.205, -12.870), error= -1.000000 against atom [0] [239] x^-2 y^5 z^1 w^0 [yxz], code= U, atom= 101 (CA) center= ( 3.125, -10.368, -12.940), error= 1.093257 against atom [101] [240] x^-2 y^5 z^0 w^0 [zyx], code= U, atom= 0 (--) center= ( 2.424, -9.980, -13.190), error= -1.000000 against atom [0] [241] x^-2 y^5 z^0 w^0 [zyw], code= D, atom= 0 (--) center= ( 2.391, -9.622, -13.949), error= -1.000000 against atom [0] [242] x^-2 y^5 z^1 w^0 [ywz], code= D, atom= 0 (--) center= ( 3.059, -9.652, -14.458), error= -1.000000 against atom [0] [243] x^-2 y^6 z^1 w^0 [wzy], code= D, atom= 0 (--) center= ( 3.040, -10.131, -15.148), error= -1.000000 against atom [0] [244] x^-3 y^6 z^1 w^1 [xzy], code= U, atom= 0 (--) center= ( 3.007, -9.773, -15.907), error= -1.000000 against atom [0] [245] x^-3 y^6 z^1 w^1 [xzw], code= D, atom= 0 (--) center= ( 2.992, -8.936, -15.976), error= -1.000000 against atom [0] [246] x^-2 y^6 z^1 w^1 [zwx], code= D, atom= 0 (--) center= ( 3.011, -8.457, -15.286), error= -1.000000 against atom [0] [247] x^-2 y^5 z^2 w^1 [ywx], code= U, atom= 104 (CA) center= ( 3.698, -8.008, -15.105), error= 1.500481 against atom [104] [248] x^-2 y^5 z^2 w^1 [ywz], code= D, atom= 0 (--) center= ( 4.366, -8.039, -15.613), error= -1.000000 against atom [0] [249] x^-2 y^6 z^2 w^1 [wzy], code= D, atom= 0 (--) center= ( 4.347, -8.518, -16.303), error= -1.000000 against atom [0] [250] x^-2 y^6 z^2 w^2 [zyw], code= D, atom= 0 (--) center= ( 4.314, -8.159, -17.062), error= -1.000000 against atom [0] [251] x^-2 y^6 z^3 w^2 [ywz], code= D, atom= 0 (--) center= ( 4.982, -8.190, -17.570), error= -1.000000 against atom [0] [252] x^-2 y^7 z^3 w^2 [wzy], code= D, atom= 0 (--) center= ( 4.963, -8.669, -18.260), error= -1.000000 against atom [0] [253] x^-2 y^7 z^3 w^3 [zyw], code= D, atom= 0 (--) center= ( 4.930, -8.311, -19.019), error= -1.000000 against atom [0] [254] x^-3 y^7 z^4 w^3 [xyw], code= U, atom= 0 (--) center= ( 5.598, -8.341, -19.528), error= -1.000000 against atom [0] [255] x^-3 y^7 z^4 w^3 [xyz], code= D, atom= 107 (CA) center= ( 6.299, -8.729, -19.277), error= 0.812744 against atom [107]