USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 168 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 CYS SG : rot 134:sc= -0.971 USER MOD Set 1.2: A 39 CYS SG : rot 180:sc= -3.74! USER MOD Set 1.3: A 41 CYS SG : rot 102:sc= -0.408 USER MOD Set 1.4: A 42 CYS SG : rot 17:sc= 0.0908 USER MOD Set 1.5: A 46 CYS SG : rot -160:sc= -1.41 USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= -1.99! USER MOD Set 1.7: A 53 CYS SG : rot 6:sc= -0.183 USER MOD Set 1.8: A 55 CYS SG : rot -97:sc= 0.719 USER MOD Set 1.9: A 60 CYS SG : rot -79:sc= 0.668 USER MOD Set 1.10: A 64 CYS SG : rot 92:sc= -8.47! USER MOD Set 1.11: A 65 CYS SG : rot 80:sc= -4.84! USER MOD Set 1.12: A 66 GLN :FLIP amide:sc= -1.67 F(o=-24!,f=-22) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0204 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.243 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -44:sc= 0.0992 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.838 -4.912 -4.086 1.00 0.00 N ATOM 13 CA CYS A 38 6.126 -4.675 -3.457 1.00 0.00 C ATOM 14 C CYS A 38 7.001 -3.889 -4.436 1.00 0.00 C ATOM 15 O CYS A 38 7.748 -2.988 -4.062 1.00 0.00 O ATOM 16 CB CYS A 38 6.792 -5.982 -3.019 1.00 0.00 C ATOM 17 SG CYS A 38 8.419 -5.779 -2.206 1.00 0.00 S ATOM 0 HA CYS A 38 5.987 -4.092 -2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.122 -6.503 -2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.916 -6.621 -3.893 1.00 0.00 H new ATOM 0 HG CYS A 38 8.465 -6.517 -1.137 1.00 0.00 H new ATOM 22 N CYS A 39 6.889 -4.258 -5.715 1.00 0.00 N ATOM 23 CA CYS A 39 7.646 -3.614 -6.769 1.00 0.00 C ATOM 24 C CYS A 39 7.080 -4.016 -8.122 1.00 0.00 C ATOM 25 O CYS A 39 6.675 -5.167 -8.276 1.00 0.00 O ATOM 26 CB CYS A 39 9.114 -4.011 -6.655 1.00 0.00 C ATOM 27 SG CYS A 39 9.212 -5.792 -6.345 1.00 0.00 S ATOM 0 H CYS A 39 6.275 -5.005 -6.038 1.00 0.00 H new ATOM 0 HA CYS A 39 7.570 -2.531 -6.671 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.646 -3.757 -7.572 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.593 -3.460 -5.846 1.00 0.00 H new ATOM 0 HG CYS A 39 10.459 -6.148 -6.251 1.00 0.00 H new ATOM 32 N PRO A 40 7.058 -3.056 -9.086 1.00 0.00 N ATOM 33 CA PRO A 40 6.536 -3.338 -10.412 1.00 0.00 C ATOM 34 C PRO A 40 7.525 -4.180 -11.223 1.00 0.00 C ATOM 35 O PRO A 40 7.405 -4.281 -12.443 1.00 0.00 O ATOM 36 CB PRO A 40 6.270 -1.976 -11.029 1.00 0.00 C ATOM 37 CG PRO A 40 7.083 -0.983 -10.213 1.00 0.00 C ATOM 38 CD PRO A 40 7.528 -1.682 -8.938 1.00 0.00 C ATOM 0 HA PRO A 40 5.623 -3.933 -10.387 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.568 -1.957 -12.077 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.208 -1.733 -10.995 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.947 -0.639 -10.781 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.485 -0.103 -9.977 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.611 -1.644 -8.823 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.097 -1.209 -8.056 1.00 0.00 H new ATOM 46 N CYS A 41 8.479 -4.763 -10.511 1.00 0.00 N ATOM 47 CA CYS A 41 9.488 -5.591 -11.149 1.00 0.00 C ATOM 48 C CYS A 41 9.421 -6.990 -10.533 1.00 0.00 C ATOM 49 O CYS A 41 10.362 -7.771 -10.654 1.00 0.00 O ATOM 50 CB CYS A 41 10.884 -4.979 -11.025 1.00 0.00 C ATOM 51 SG CYS A 41 11.494 -4.803 -9.309 1.00 0.00 S ATOM 0 H CYS A 41 8.574 -4.678 -9.499 1.00 0.00 H new ATOM 0 HA CYS A 41 9.286 -5.656 -12.218 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.587 -5.596 -11.584 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.878 -3.996 -11.496 1.00 0.00 H new ATOM 0 HG CYS A 41 12.338 -5.757 -9.049 1.00 0.00 H new ATOM 56 N CYS A 42 8.298 -7.262 -9.884 1.00 0.00 N ATOM 57 CA CYS A 42 8.096 -8.553 -9.248 1.00 0.00 C ATOM 58 C CYS A 42 6.593 -8.752 -9.034 1.00 0.00 C ATOM 59 O CYS A 42 5.834 -7.786 -8.992 1.00 0.00 O ATOM 60 CB CYS A 42 8.878 -8.667 -7.938 1.00 0.00 C ATOM 61 SG CYS A 42 10.691 -8.814 -8.139 1.00 0.00 S ATOM 0 H CYS A 42 7.519 -6.611 -9.785 1.00 0.00 H new ATOM 0 HA CYS A 42 8.479 -9.343 -9.893 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.664 -7.791 -7.326 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.515 -9.536 -7.389 1.00 0.00 H new ATOM 0 HG CYS A 42 11.025 -8.449 -9.341 1.00 0.00 H new ATOM 66 N PRO A 43 6.199 -10.048 -8.902 1.00 0.00 N ATOM 67 CA PRO A 43 4.802 -10.387 -8.693 1.00 0.00 C ATOM 68 C PRO A 43 4.368 -10.071 -7.260 1.00 0.00 C ATOM 69 O PRO A 43 5.206 -9.807 -6.398 1.00 0.00 O ATOM 70 CB PRO A 43 4.701 -11.865 -9.033 1.00 0.00 C ATOM 71 CG PRO A 43 6.121 -12.405 -8.968 1.00 0.00 C ATOM 72 CD PRO A 43 7.070 -11.218 -8.945 1.00 0.00 C ATOM 0 HA PRO A 43 4.129 -9.801 -9.319 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.053 -12.385 -8.328 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.273 -12.009 -10.025 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.256 -13.019 -8.077 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.327 -13.042 -9.828 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.728 -11.254 -8.077 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.708 -11.204 -9.828 1.00 0.00 H new ATOM 80 N SER A 44 3.062 -10.109 -7.048 1.00 0.00 N ATOM 81 CA SER A 44 2.508 -9.831 -5.735 1.00 0.00 C ATOM 82 C SER A 44 2.846 -10.971 -4.771 1.00 0.00 C ATOM 83 O SER A 44 1.952 -11.582 -4.189 1.00 0.00 O ATOM 84 CB SER A 44 0.993 -9.631 -5.806 1.00 0.00 C ATOM 85 OG SER A 44 0.375 -10.542 -6.712 1.00 0.00 O ATOM 0 H SER A 44 2.370 -10.328 -7.765 1.00 0.00 H new ATOM 0 HA SER A 44 2.953 -8.907 -5.367 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.563 -9.760 -4.813 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.777 -8.609 -6.116 1.00 0.00 H new ATOM 0 HG SER A 44 -0.592 -10.383 -6.727 1.00 0.00 H new ATOM 91 N GLY A 45 4.139 -11.221 -4.633 1.00 0.00 N ATOM 92 CA GLY A 45 4.608 -12.277 -3.752 1.00 0.00 C ATOM 93 C GLY A 45 6.137 -12.320 -3.710 1.00 0.00 C ATOM 94 O GLY A 45 6.757 -11.661 -2.878 1.00 0.00 O ATOM 0 H GLY A 45 4.877 -10.710 -5.117 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.218 -12.117 -2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.223 -13.238 -4.094 1.00 0.00 H new ATOM 98 N CYS A 46 6.700 -13.102 -4.620 1.00 0.00 N ATOM 99 CA CYS A 46 8.144 -13.239 -4.699 1.00 0.00 C ATOM 100 C CYS A 46 8.670 -13.576 -3.302 1.00 0.00 C ATOM 101 O CYS A 46 8.736 -12.708 -2.433 1.00 0.00 O ATOM 102 CB CYS A 46 8.802 -11.981 -5.268 1.00 0.00 C ATOM 103 SG CYS A 46 10.609 -12.108 -5.523 1.00 0.00 S ATOM 0 H CYS A 46 6.182 -13.647 -5.309 1.00 0.00 H new ATOM 0 HA CYS A 46 8.399 -14.045 -5.388 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.331 -11.741 -6.221 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.602 -11.147 -4.595 1.00 0.00 H new ATOM 0 HG CYS A 46 11.122 -10.916 -5.594 1.00 0.00 H new ATOM 108 N THR A 47 9.033 -14.839 -3.130 1.00 0.00 N ATOM 109 CA THR A 47 9.552 -15.302 -1.855 1.00 0.00 C ATOM 110 C THR A 47 10.835 -14.550 -1.497 1.00 0.00 C ATOM 111 O THR A 47 11.277 -14.580 -0.349 1.00 0.00 O ATOM 112 CB THR A 47 9.742 -16.817 -1.944 1.00 0.00 C ATOM 113 OG1 THR A 47 9.700 -17.092 -3.341 1.00 0.00 O ATOM 114 CG2 THR A 47 8.550 -17.591 -1.376 1.00 0.00 C ATOM 0 H THR A 47 8.978 -15.556 -3.853 1.00 0.00 H new ATOM 0 HA THR A 47 8.853 -15.094 -1.045 1.00 0.00 H new ATOM 0 HB THR A 47 10.648 -17.100 -1.408 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.817 -18.054 -3.489 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.736 -18.661 -1.464 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.414 -17.331 -0.326 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.650 -17.333 -1.933 1.00 0.00 H new ATOM 122 N LYS A 48 11.397 -13.890 -2.500 1.00 0.00 N ATOM 123 CA LYS A 48 12.620 -13.131 -2.304 1.00 0.00 C ATOM 124 C LYS A 48 12.281 -11.782 -1.667 1.00 0.00 C ATOM 125 O LYS A 48 12.949 -11.309 -0.751 1.00 0.00 O ATOM 126 CB LYS A 48 13.393 -13.014 -3.620 1.00 0.00 C ATOM 127 CG LYS A 48 14.503 -14.064 -3.699 1.00 0.00 C ATOM 128 CD LYS A 48 15.767 -13.480 -4.331 1.00 0.00 C ATOM 129 CE LYS A 48 16.452 -14.505 -5.236 1.00 0.00 C ATOM 130 NZ LYS A 48 17.371 -15.359 -4.450 1.00 0.00 N ATOM 0 H LYS A 48 11.027 -13.866 -3.450 1.00 0.00 H new ATOM 0 HA LYS A 48 13.286 -13.650 -1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.709 -13.138 -4.460 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.824 -12.017 -3.705 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.730 -14.434 -2.699 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.160 -14.917 -4.285 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.512 -12.592 -4.910 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.456 -13.163 -3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 48 15.701 -15.124 -5.727 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.006 -13.992 -6.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 17.828 -16.049 -5.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.098 -14.766 -4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 16.834 -15.863 -3.716 1.00 0.00 H new ATOM 144 N CYS A 49 11.214 -11.168 -2.182 1.00 0.00 N ATOM 145 CA CYS A 49 10.756 -9.883 -1.690 1.00 0.00 C ATOM 146 C CYS A 49 9.884 -10.088 -0.462 1.00 0.00 C ATOM 147 O CYS A 49 9.485 -9.101 0.155 1.00 0.00 O ATOM 148 CB CYS A 49 9.981 -9.165 -2.792 1.00 0.00 C ATOM 149 SG CYS A 49 11.164 -8.377 -3.915 1.00 0.00 S ATOM 0 H CYS A 49 10.653 -11.549 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 49 11.611 -9.268 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.356 -9.873 -3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.315 -8.418 -2.360 1.00 0.00 H new ATOM 0 HG CYS A 49 10.520 -7.762 -4.862 1.00 0.00 H new ATOM 154 N ALA A 50 9.606 -11.341 -0.131 1.00 0.00 N ATOM 155 CA ALA A 50 8.779 -11.644 1.025 1.00 0.00 C ATOM 156 C ALA A 50 9.434 -11.063 2.281 1.00 0.00 C ATOM 157 O ALA A 50 8.745 -10.568 3.171 1.00 0.00 O ATOM 158 CB ALA A 50 8.573 -13.157 1.123 1.00 0.00 C ATOM 0 H ALA A 50 9.939 -12.158 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 50 7.795 -11.186 0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.953 -13.384 1.990 1.00 0.00 H new ATOM 0 HB2 ALA A 50 8.080 -13.516 0.220 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.539 -13.650 1.229 1.00 0.00 H new ATOM 164 N SER A 51 10.755 -11.142 2.311 1.00 0.00 N ATOM 165 CA SER A 51 11.510 -10.630 3.442 1.00 0.00 C ATOM 166 C SER A 51 11.541 -9.101 3.401 1.00 0.00 C ATOM 167 O SER A 51 12.032 -8.461 4.329 1.00 0.00 O ATOM 168 CB SER A 51 12.934 -11.190 3.453 1.00 0.00 C ATOM 169 OG SER A 51 13.334 -11.604 4.756 1.00 0.00 O ATOM 0 H SER A 51 11.323 -11.553 1.570 1.00 0.00 H new ATOM 0 HA SER A 51 11.015 -10.953 4.358 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.996 -12.036 2.769 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.625 -10.431 3.085 1.00 0.00 H new ATOM 0 HG SER A 51 14.248 -11.957 4.721 1.00 0.00 H new ATOM 175 N GLY A 52 11.011 -8.559 2.314 1.00 0.00 N ATOM 176 CA GLY A 52 10.973 -7.117 2.140 1.00 0.00 C ATOM 177 C GLY A 52 11.049 -6.741 0.658 1.00 0.00 C ATOM 178 O GLY A 52 10.025 -6.488 0.026 1.00 0.00 O ATOM 0 H GLY A 52 10.605 -9.092 1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.055 -6.719 2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.804 -6.660 2.678 1.00 0.00 H new ATOM 182 N CYS A 53 12.271 -6.718 0.149 1.00 0.00 N ATOM 183 CA CYS A 53 12.494 -6.377 -1.246 1.00 0.00 C ATOM 184 C CYS A 53 13.996 -6.461 -1.526 1.00 0.00 C ATOM 185 O CYS A 53 14.769 -5.633 -1.049 1.00 0.00 O ATOM 186 CB CYS A 53 11.927 -4.998 -1.589 1.00 0.00 C ATOM 187 SG CYS A 53 11.934 -4.588 -3.372 1.00 0.00 S ATOM 0 H CYS A 53 13.118 -6.930 0.677 1.00 0.00 H new ATOM 0 HA CYS A 53 11.965 -7.084 -1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.903 -4.940 -1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.501 -4.241 -1.054 1.00 0.00 H new ATOM 0 HG CYS A 53 12.319 -5.625 -4.054 1.00 0.00 H new ATOM 192 N VAL A 54 14.364 -7.472 -2.302 1.00 0.00 N ATOM 193 CA VAL A 54 15.759 -7.676 -2.652 1.00 0.00 C ATOM 194 C VAL A 54 16.114 -6.794 -3.851 1.00 0.00 C ATOM 195 O VAL A 54 17.231 -6.809 -4.362 1.00 0.00 O ATOM 196 CB VAL A 54 16.024 -9.162 -2.903 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.036 -10.034 -2.125 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.976 -9.481 -4.399 1.00 0.00 C ATOM 0 H VAL A 54 13.720 -8.157 -2.697 1.00 0.00 H new ATOM 0 HA VAL A 54 16.407 -7.379 -1.827 1.00 0.00 H new ATOM 0 HB VAL A 54 17.027 -9.390 -2.543 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.246 -11.085 -2.321 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.138 -9.836 -1.058 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.019 -9.802 -2.441 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.167 -10.543 -4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.991 -9.230 -4.793 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.735 -8.897 -4.920 1.00 0.00 H new ATOM 208 N CYS A 55 15.122 -6.017 -4.293 1.00 0.00 N ATOM 209 CA CYS A 55 15.293 -5.121 -5.419 1.00 0.00 C ATOM 210 C CYS A 55 15.870 -3.799 -4.935 1.00 0.00 C ATOM 211 O CYS A 55 16.276 -2.990 -5.768 1.00 0.00 O ATOM 212 CB CYS A 55 13.947 -4.905 -6.105 1.00 0.00 C ATOM 213 SG CYS A 55 13.043 -6.475 -6.119 1.00 0.00 S ATOM 0 H CYS A 55 14.190 -5.997 -3.879 1.00 0.00 H new ATOM 0 HA CYS A 55 15.985 -5.558 -6.139 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.373 -4.143 -5.578 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.095 -4.545 -7.123 1.00 0.00 H new ATOM 0 HG CYS A 55 13.213 -7.063 -7.266 1.00 0.00 H new ATOM 218 N LYS A 56 15.900 -3.606 -3.625 1.00 0.00 N ATOM 219 CA LYS A 56 16.431 -2.376 -3.062 1.00 0.00 C ATOM 220 C LYS A 56 17.949 -2.348 -3.252 1.00 0.00 C ATOM 221 O LYS A 56 18.659 -3.216 -2.744 1.00 0.00 O ATOM 222 CB LYS A 56 15.991 -2.220 -1.605 1.00 0.00 C ATOM 223 CG LYS A 56 15.263 -0.891 -1.392 1.00 0.00 C ATOM 224 CD LYS A 56 14.274 -0.988 -0.229 1.00 0.00 C ATOM 225 CE LYS A 56 14.884 -0.429 1.059 1.00 0.00 C ATOM 226 NZ LYS A 56 14.096 -0.858 2.235 1.00 0.00 N ATOM 0 H LYS A 56 15.565 -4.281 -2.937 1.00 0.00 H new ATOM 0 HA LYS A 56 16.027 -1.511 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.336 -3.046 -1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.861 -2.271 -0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 56 15.989 -0.103 -1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.733 -0.613 -2.303 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.365 -0.438 -0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.986 -2.028 -0.078 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.914 -0.772 1.159 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.914 0.660 1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 14.524 -0.470 3.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 13.120 -0.510 2.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.089 -1.897 2.288 1.00 0.00 H new ATOM 240 N GLY A 57 18.404 -1.342 -3.985 1.00 0.00 N ATOM 241 CA GLY A 57 19.825 -1.190 -4.247 1.00 0.00 C ATOM 242 C GLY A 57 20.176 -1.669 -5.658 1.00 0.00 C ATOM 243 O GLY A 57 20.814 -0.946 -6.422 1.00 0.00 O ATOM 0 H GLY A 57 17.814 -0.624 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.110 -0.144 -4.133 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.397 -1.758 -3.513 1.00 0.00 H new ATOM 247 N LYS A 58 19.742 -2.883 -5.962 1.00 0.00 N ATOM 248 CA LYS A 58 20.002 -3.466 -7.267 1.00 0.00 C ATOM 249 C LYS A 58 18.740 -3.366 -8.126 1.00 0.00 C ATOM 250 O LYS A 58 17.715 -2.857 -7.674 1.00 0.00 O ATOM 251 CB LYS A 58 20.534 -4.894 -7.120 1.00 0.00 C ATOM 252 CG LYS A 58 19.450 -5.830 -6.581 1.00 0.00 C ATOM 253 CD LYS A 58 20.066 -7.094 -5.980 1.00 0.00 C ATOM 254 CE LYS A 58 20.674 -6.807 -4.605 1.00 0.00 C ATOM 255 NZ LYS A 58 21.638 -7.867 -4.234 1.00 0.00 N ATOM 0 H LYS A 58 19.212 -3.479 -5.327 1.00 0.00 H new ATOM 0 HA LYS A 58 20.785 -2.910 -7.783 1.00 0.00 H new ATOM 0 HB2 LYS A 58 20.885 -5.256 -8.086 1.00 0.00 H new ATOM 0 HB3 LYS A 58 21.391 -4.899 -6.447 1.00 0.00 H new ATOM 0 HG2 LYS A 58 18.862 -5.312 -5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 58 18.766 -6.101 -7.385 1.00 0.00 H new ATOM 0 HD2 LYS A 58 19.303 -7.867 -5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 58 20.835 -7.481 -6.648 1.00 0.00 H new ATOM 0 HE2 LYS A 58 21.175 -5.839 -4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 58 19.884 -6.747 -3.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 22.041 -7.657 -3.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 21.150 -8.785 -4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 22.401 -7.905 -4.940 1.00 0.00 H new ATOM 269 N THR A 59 18.856 -3.859 -9.350 1.00 0.00 N ATOM 270 CA THR A 59 17.738 -3.830 -10.277 1.00 0.00 C ATOM 271 C THR A 59 16.826 -5.038 -10.050 1.00 0.00 C ATOM 272 O THR A 59 15.945 -5.003 -9.191 1.00 0.00 O ATOM 273 CB THR A 59 18.302 -3.754 -11.697 1.00 0.00 C ATOM 274 OG1 THR A 59 18.484 -2.359 -11.923 1.00 0.00 O ATOM 275 CG2 THR A 59 17.280 -4.173 -12.757 1.00 0.00 C ATOM 0 H THR A 59 19.707 -4.281 -9.721 1.00 0.00 H new ATOM 0 HA THR A 59 17.112 -2.953 -10.113 1.00 0.00 H new ATOM 0 HB THR A 59 19.184 -4.390 -11.772 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.849 -2.218 -12.822 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.732 -4.101 -13.746 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.968 -5.201 -12.575 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.412 -3.516 -12.705 1.00 0.00 H new ATOM 283 N CYS A 60 17.068 -6.078 -10.834 1.00 0.00 N ATOM 284 CA CYS A 60 16.279 -7.294 -10.730 1.00 0.00 C ATOM 285 C CYS A 60 16.774 -8.280 -11.790 1.00 0.00 C ATOM 286 O CYS A 60 16.108 -8.495 -12.802 1.00 0.00 O ATOM 287 CB CYS A 60 14.782 -7.011 -10.867 1.00 0.00 C ATOM 288 SG CYS A 60 13.721 -7.903 -9.672 1.00 0.00 S ATOM 0 H CYS A 60 17.800 -6.104 -11.544 1.00 0.00 H new ATOM 0 HA CYS A 60 16.409 -7.731 -9.740 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.617 -5.940 -10.750 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.468 -7.273 -11.877 1.00 0.00 H new ATOM 0 HG CYS A 60 13.547 -9.127 -10.075 1.00 0.00 H new ATOM 293 N ASP A 61 17.939 -8.853 -11.522 1.00 0.00 N ATOM 294 CA ASP A 61 18.529 -9.812 -12.441 1.00 0.00 C ATOM 295 C ASP A 61 18.670 -11.164 -11.740 1.00 0.00 C ATOM 296 O ASP A 61 18.122 -11.366 -10.657 1.00 0.00 O ATOM 297 CB ASP A 61 19.923 -9.361 -12.884 1.00 0.00 C ATOM 298 CG ASP A 61 20.958 -9.262 -11.761 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.562 -8.815 -10.663 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.122 -9.634 -12.027 1.00 0.00 O ATOM 0 H ASP A 61 18.489 -8.672 -10.683 1.00 0.00 H new ATOM 0 HA ASP A 61 17.879 -9.889 -13.313 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.292 -10.058 -13.637 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.837 -8.387 -13.366 1.00 0.00 H new ATOM 305 N THR A 62 19.407 -12.056 -12.386 1.00 0.00 N ATOM 306 CA THR A 62 19.625 -13.383 -11.838 1.00 0.00 C ATOM 307 C THR A 62 20.178 -13.289 -10.414 1.00 0.00 C ATOM 308 O THR A 62 20.097 -14.247 -9.648 1.00 0.00 O ATOM 309 CB THR A 62 20.543 -14.145 -12.797 1.00 0.00 C ATOM 310 OG1 THR A 62 19.686 -15.104 -13.410 1.00 0.00 O ATOM 311 CG2 THR A 62 21.584 -14.992 -12.062 1.00 0.00 C ATOM 0 H THR A 62 19.860 -11.885 -13.284 1.00 0.00 H new ATOM 0 HA THR A 62 18.689 -13.934 -11.753 1.00 0.00 H new ATOM 0 HB THR A 62 21.049 -13.437 -13.454 1.00 0.00 H new ATOM 0 HG1 THR A 62 20.200 -15.641 -14.049 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.209 -15.511 -12.788 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.207 -14.346 -11.443 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.078 -15.722 -11.430 1.00 0.00 H new ATOM 319 N SER A 63 20.727 -12.124 -10.104 1.00 0.00 N ATOM 320 CA SER A 63 21.293 -11.891 -8.786 1.00 0.00 C ATOM 321 C SER A 63 20.283 -11.151 -7.906 1.00 0.00 C ATOM 322 O SER A 63 20.610 -10.734 -6.796 1.00 0.00 O ATOM 323 CB SER A 63 22.597 -11.097 -8.879 1.00 0.00 C ATOM 324 OG SER A 63 23.381 -11.216 -7.694 1.00 0.00 O ATOM 0 H SER A 63 20.792 -11.331 -10.743 1.00 0.00 H new ATOM 0 HA SER A 63 21.519 -12.857 -8.335 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.175 -11.449 -9.733 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.370 -10.046 -9.059 1.00 0.00 H new ATOM 0 HG SER A 63 22.803 -11.123 -6.908 1.00 0.00 H new ATOM 330 N CYS A 64 19.077 -11.012 -8.435 1.00 0.00 N ATOM 331 CA CYS A 64 18.017 -10.329 -7.711 1.00 0.00 C ATOM 332 C CYS A 64 16.679 -10.950 -8.121 1.00 0.00 C ATOM 333 O CYS A 64 16.098 -10.620 -9.151 1.00 0.00 O ATOM 334 CB CYS A 64 18.045 -8.820 -7.958 1.00 0.00 C ATOM 335 SG CYS A 64 16.901 -7.849 -6.910 1.00 0.00 S ATOM 0 H CYS A 64 18.809 -11.360 -9.356 1.00 0.00 H new ATOM 0 HA CYS A 64 18.163 -10.458 -6.639 1.00 0.00 H new ATOM 0 HB2 CYS A 64 19.060 -8.458 -7.795 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.804 -8.633 -9.004 1.00 0.00 H new ATOM 0 HG CYS A 64 17.520 -7.464 -5.833 1.00 0.00 H new ATOM 340 N CYS A 65 16.202 -11.868 -7.277 1.00 0.00 N ATOM 341 CA CYS A 65 14.946 -12.550 -7.515 1.00 0.00 C ATOM 342 C CYS A 65 15.101 -13.513 -8.683 1.00 0.00 C ATOM 343 O CYS A 65 14.785 -14.691 -8.525 1.00 0.00 O ATOM 344 CB CYS A 65 13.856 -11.521 -7.802 1.00 0.00 C ATOM 345 SG CYS A 65 13.887 -10.264 -6.500 1.00 0.00 S ATOM 0 H CYS A 65 16.677 -12.151 -6.420 1.00 0.00 H new ATOM 0 HA CYS A 65 14.662 -13.122 -6.632 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.019 -11.060 -8.776 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.880 -12.005 -7.837 1.00 0.00 H new ATOM 0 HG CYS A 65 14.845 -9.418 -6.736 1.00 0.00 H new ATOM 350 N GLN A 66 15.574 -13.007 -9.812 1.00 0.00 N ATOM 351 CA GLN A 66 15.760 -13.843 -10.986 1.00 0.00 C ATOM 352 C GLN A 66 16.806 -14.924 -10.709 1.00 0.00 C ATOM 353 O GLN A 66 17.602 -14.798 -9.779 1.00 0.00 O ATOM 354 CB GLN A 66 16.151 -13.001 -12.202 1.00 0.00 C ATOM 355 CG GLN A 66 15.422 -11.656 -12.196 1.00 0.00 C ATOM 356 CD GLN A 66 13.948 -11.833 -11.823 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.491 -10.918 -10.973 1.00 0.00 O flip ATOM 358 NE2 GLN A 66 13.271 -12.740 -12.279 1.00 0.00 N flip ATOM 0 H GLN A 66 15.834 -12.029 -9.939 1.00 0.00 H new ATOM 0 HA GLN A 66 14.813 -14.332 -11.213 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.228 -12.835 -12.202 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.912 -13.544 -13.117 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.902 -10.981 -11.487 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.499 -11.192 -13.179 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.685 -13.409 -12.928 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.291 -12.829 -12.011 1.00 0.00 H new