USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 0 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 33 CYS SG : rot 4:sc= -29.2! USER MOD Set 1.2: A 42 CYS SG : rot -6:sc= -25.4! USER MOD Set 2.1: A 2 SER OG : rot -80:sc= -0.803 USER MOD Set 2.2: A 21 MET CE :methyl -119:sc= -1.15 (180deg=-1.08) USER MOD Single : A 1 ASN : amide:sc= -0.0034 X(o=-0.0034,f=-0.053) USER MOD Single : A 1 ASN N :NH3+ -125:sc= 0.046 (180deg=-0.142) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc=-0.00992 USER MOD Single : A 13 TYR OH : rot -3:sc= 0.112 USER MOD Single : A 16 ASN : amide:sc= -0.221 X(o=-0.22,f=-0.22) USER MOD Single : A 22 HIS : no HD1:sc= -9.86! C(o=-9.9!,f=-4.4!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0877 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.626 USER MOD Single : A 30 THR OG1 : rot -124:sc= 0.343 USER MOD Single : A 32 ASN : amide:sc= -4.56! C(o=-4.6!,f=-17!) USER MOD Single : A 37 TYR OH : rot 180:sc= -0.914 USER MOD Single : A 38 SER OG : rot -14:sc= 0.891 USER MOD Single : A 43 GLN : amide:sc= -0.393 K(o=-0.39,f=-2.5!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.871 16.824 1.441 1.00 0.00 N ATOM 2 CA ASN A 1 -4.089 16.266 2.004 1.00 0.00 C ATOM 3 C ASN A 1 -4.246 14.818 1.535 1.00 0.00 C ATOM 4 O ASN A 1 -3.668 14.425 0.522 1.00 0.00 O ATOM 5 CB ASN A 1 -5.320 17.049 1.544 1.00 0.00 C ATOM 6 CG ASN A 1 -5.311 18.470 2.113 1.00 0.00 C ATOM 7 OD1 ASN A 1 -4.672 19.370 1.592 1.00 0.00 O ATOM 8 ND2 ASN A 1 -6.051 18.618 3.206 1.00 0.00 N ATOM 0 H1 ASN A 1 -2.272 17.193 2.207 1.00 0.00 H new ATOM 0 H2 ASN A 1 -2.356 16.083 0.925 1.00 0.00 H new ATOM 0 H3 ASN A 1 -3.113 17.596 0.788 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.013 16.321 3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -5.343 17.090 0.455 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -6.225 16.531 1.863 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.110 19.528 3.663 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -6.560 17.821 3.589 1.00 0.00 H new ATOM 9 N SER A 2 -5.030 14.066 2.291 1.00 0.00 N ATOM 10 CA SER A 2 -5.271 12.671 1.964 1.00 0.00 C ATOM 11 C SER A 2 -6.740 12.468 1.584 1.00 0.00 C ATOM 12 O SER A 2 -7.634 13.003 2.236 1.00 0.00 O ATOM 13 CB SER A 2 -4.896 11.758 3.134 1.00 0.00 C ATOM 14 OG SER A 2 -4.576 10.439 2.702 1.00 0.00 O ATOM 0 H SER A 2 -5.507 14.396 3.130 1.00 0.00 H new ATOM 0 HA SER A 2 -4.642 12.406 1.114 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.044 12.182 3.666 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.724 11.717 3.841 1.00 0.00 H new ATOM 0 HG SER A 2 -5.403 9.937 2.544 1.00 0.00 H new ATOM 15 N TYR A 3 -6.942 11.694 0.528 1.00 0.00 N ATOM 16 CA TYR A 3 -8.287 11.414 0.051 1.00 0.00 C ATOM 17 C TYR A 3 -8.396 9.978 -0.469 1.00 0.00 C ATOM 18 O TYR A 3 -7.613 9.562 -1.321 1.00 0.00 O ATOM 19 CB TYR A 3 -8.535 12.383 -1.107 1.00 0.00 C ATOM 20 CG TYR A 3 -9.816 12.101 -1.892 1.00 0.00 C ATOM 21 CD1 TYR A 3 -11.041 12.447 -1.359 1.00 0.00 C ATOM 22 CD2 TYR A 3 -9.749 11.497 -3.130 1.00 0.00 C ATOM 23 CE1 TYR A 3 -12.249 12.182 -2.098 1.00 0.00 C ATOM 24 CE2 TYR A 3 -10.955 11.231 -3.868 1.00 0.00 C ATOM 25 CZ TYR A 3 -12.146 11.587 -3.316 1.00 0.00 C ATOM 26 OH TYR A 3 -13.286 11.335 -4.015 1.00 0.00 O ATOM 0 H TYR A 3 -6.198 11.252 -0.011 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.012 11.531 0.856 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.578 13.399 -0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.686 12.341 -1.790 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -11.094 12.916 -0.388 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.791 11.223 -3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -13.214 12.450 -1.694 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.915 10.759 -4.839 1.00 0.00 H new ATOM 0 HH TYR A 3 -13.059 10.908 -4.868 1.00 0.00 H new ATOM 27 N PRO A 4 -9.398 9.244 0.082 1.00 0.00 N ATOM 28 CA PRO A 4 -9.622 7.865 -0.316 1.00 0.00 C ATOM 29 C PRO A 4 -10.279 7.792 -1.696 1.00 0.00 C ATOM 30 O PRO A 4 -11.482 8.009 -1.828 1.00 0.00 O ATOM 31 CB PRO A 4 -10.485 7.270 0.784 1.00 0.00 C ATOM 32 CG PRO A 4 -11.098 8.453 1.516 1.00 0.00 C ATOM 33 CD PRO A 4 -10.345 9.704 1.095 1.00 0.00 C ATOM 0 HA PRO A 4 -8.694 7.304 -0.422 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.258 6.624 0.368 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.889 6.658 1.461 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.157 8.545 1.273 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.030 8.311 2.595 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.022 10.457 0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.830 10.160 1.941 1.00 0.00 H new ATOM 34 N GLY A 5 -9.459 7.485 -2.692 1.00 0.00 N ATOM 35 CA GLY A 5 -9.945 7.380 -4.058 1.00 0.00 C ATOM 36 C GLY A 5 -9.105 6.389 -4.864 1.00 0.00 C ATOM 37 O GLY A 5 -7.955 6.123 -4.522 1.00 0.00 O ATOM 0 H GLY A 5 -8.461 7.306 -2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.987 7.060 -4.053 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.915 8.360 -4.535 1.00 0.00 H new ATOM 38 N CYS A 6 -9.716 5.869 -5.920 1.00 0.00 N ATOM 39 CA CYS A 6 -9.037 4.912 -6.778 1.00 0.00 C ATOM 40 C CYS A 6 -10.018 4.465 -7.866 1.00 0.00 C ATOM 41 O CYS A 6 -10.840 3.580 -7.639 1.00 0.00 O ATOM 42 CB CYS A 6 -8.489 3.725 -5.982 1.00 0.00 C ATOM 43 SG CYS A 6 -6.696 3.804 -5.624 1.00 0.00 S ATOM 0 H CYS A 6 -10.671 6.092 -6.200 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.170 5.385 -7.240 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.031 3.657 -5.039 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.695 2.809 -6.535 1.00 0.00 H new ATOM 44 N PRO A 7 -9.890 5.114 -9.055 1.00 0.00 N ATOM 45 CA PRO A 7 -10.754 4.794 -10.179 1.00 0.00 C ATOM 46 C PRO A 7 -10.348 3.466 -10.821 1.00 0.00 C ATOM 47 O PRO A 7 -9.329 2.882 -10.456 1.00 0.00 O ATOM 48 CB PRO A 7 -10.625 5.978 -11.125 1.00 0.00 C ATOM 49 CG PRO A 7 -9.347 6.695 -10.721 1.00 0.00 C ATOM 50 CD PRO A 7 -8.926 6.168 -9.360 1.00 0.00 C ATOM 0 HA PRO A 7 -11.793 4.650 -9.884 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.576 5.646 -12.162 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.487 6.640 -11.043 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.562 6.520 -11.457 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.511 7.772 -10.679 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.908 5.779 -9.384 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.949 6.955 -8.606 1.00 0.00 H new ATOM 51 N SER A 8 -11.165 3.029 -11.768 1.00 0.00 N ATOM 52 CA SER A 8 -10.902 1.781 -12.464 1.00 0.00 C ATOM 53 C SER A 8 -9.472 1.776 -13.008 1.00 0.00 C ATOM 54 O SER A 8 -8.870 0.715 -13.172 1.00 0.00 O ATOM 55 CB SER A 8 -11.901 1.567 -13.603 1.00 0.00 C ATOM 56 OG SER A 8 -13.248 1.538 -13.134 1.00 0.00 O ATOM 0 H SER A 8 -12.009 3.516 -12.069 1.00 0.00 H new ATOM 0 HA SER A 8 -11.017 0.962 -11.754 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.790 2.365 -14.337 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.674 0.631 -14.113 1.00 0.00 H new ATOM 0 HG SER A 8 -13.855 1.401 -13.891 1.00 0.00 H new ATOM 57 N SER A 9 -8.967 2.973 -13.271 1.00 0.00 N ATOM 58 CA SER A 9 -7.619 3.118 -13.790 1.00 0.00 C ATOM 59 C SER A 9 -6.601 2.682 -12.735 1.00 0.00 C ATOM 60 O SER A 9 -5.446 2.406 -13.058 1.00 0.00 O ATOM 61 CB SER A 9 -7.348 4.561 -14.223 1.00 0.00 C ATOM 62 OG SER A 9 -6.026 4.727 -14.730 1.00 0.00 O ATOM 0 H SER A 9 -9.468 3.851 -13.134 1.00 0.00 H new ATOM 0 HA SER A 9 -7.520 2.478 -14.667 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.069 4.852 -14.987 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.497 5.228 -13.374 1.00 0.00 H new ATOM 0 HG SER A 9 -5.893 5.661 -14.997 1.00 0.00 H new ATOM 63 N TYR A 10 -7.065 2.630 -11.496 1.00 0.00 N ATOM 64 CA TYR A 10 -6.210 2.231 -10.390 1.00 0.00 C ATOM 65 C TYR A 10 -6.800 1.033 -9.646 1.00 0.00 C ATOM 66 O TYR A 10 -6.943 1.065 -8.425 1.00 0.00 O ATOM 67 CB TYR A 10 -6.157 3.432 -9.443 1.00 0.00 C ATOM 68 CG TYR A 10 -5.314 4.597 -9.963 1.00 0.00 C ATOM 69 CD1 TYR A 10 -5.883 5.546 -10.787 1.00 0.00 C ATOM 70 CD2 TYR A 10 -3.986 4.702 -9.603 1.00 0.00 C ATOM 71 CE1 TYR A 10 -5.090 6.644 -11.276 1.00 0.00 C ATOM 72 CE2 TYR A 10 -3.193 5.800 -10.092 1.00 0.00 C ATOM 73 CZ TYR A 10 -3.782 6.718 -10.903 1.00 0.00 C ATOM 74 OH TYR A 10 -3.034 7.754 -11.364 1.00 0.00 O ATOM 0 H TYR A 10 -8.024 2.858 -11.232 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.223 1.942 -10.752 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.173 3.784 -9.262 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.756 3.107 -8.483 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.923 5.465 -11.065 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.542 3.961 -8.955 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.523 7.392 -11.924 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.152 5.892 -9.820 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.121 7.679 -11.016 1.00 0.00 H new ATOM 75 N ASP A 11 -7.128 0.002 -10.413 1.00 0.00 N ATOM 76 CA ASP A 11 -7.698 -1.205 -9.839 1.00 0.00 C ATOM 77 C ASP A 11 -6.638 -2.306 -9.818 1.00 0.00 C ATOM 78 O ASP A 11 -6.902 -3.435 -10.226 1.00 0.00 O ATOM 79 CB ASP A 11 -8.881 -1.703 -10.673 1.00 0.00 C ATOM 80 CG ASP A 11 -9.708 -2.814 -10.023 1.00 0.00 C ATOM 81 OD1 ASP A 11 -10.310 -2.478 -8.933 1.00 0.00 O ATOM 82 OD2 ASP A 11 -9.775 -3.941 -10.532 1.00 0.00 O ATOM 0 H ASP A 11 -7.010 -0.022 -11.426 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.039 -0.971 -8.830 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.537 -0.859 -10.885 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.505 -2.063 -11.631 1.00 0.00 H new ATOM 83 N GLY A 12 -5.459 -1.938 -9.339 1.00 0.00 N ATOM 84 CA GLY A 12 -4.355 -2.881 -9.260 1.00 0.00 C ATOM 85 C GLY A 12 -3.068 -2.183 -8.816 1.00 0.00 C ATOM 86 O GLY A 12 -1.984 -2.513 -9.290 1.00 0.00 O ATOM 0 H GLY A 12 -5.243 -1.000 -9.002 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.602 -3.677 -8.558 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.202 -3.349 -10.232 1.00 0.00 H new ATOM 87 N TYR A 13 -3.232 -1.229 -7.910 1.00 0.00 N ATOM 88 CA TYR A 13 -2.097 -0.481 -7.397 1.00 0.00 C ATOM 89 C TYR A 13 -1.652 -1.023 -6.037 1.00 0.00 C ATOM 90 O TYR A 13 -0.564 -0.702 -5.562 1.00 0.00 O ATOM 91 CB TYR A 13 -2.583 0.959 -7.225 1.00 0.00 C ATOM 92 CG TYR A 13 -1.458 1.994 -7.178 1.00 0.00 C ATOM 93 CD1 TYR A 13 -0.653 2.089 -6.059 1.00 0.00 C ATOM 94 CD2 TYR A 13 -1.248 2.834 -8.253 1.00 0.00 C ATOM 95 CE1 TYR A 13 0.405 3.064 -6.016 1.00 0.00 C ATOM 96 CE2 TYR A 13 -0.189 3.807 -8.208 1.00 0.00 C ATOM 97 CZ TYR A 13 0.586 3.875 -7.092 1.00 0.00 C ATOM 98 OH TYR A 13 1.586 4.796 -7.050 1.00 0.00 O ATOM 0 H TYR A 13 -4.134 -0.957 -7.519 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.249 -0.557 -8.077 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.255 1.205 -8.047 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.165 1.028 -6.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.817 1.432 -5.217 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.878 2.761 -9.127 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.041 3.149 -5.148 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.013 4.469 -9.043 1.00 0.00 H new ATOM 0 HH TYR A 13 2.024 4.763 -6.174 1.00 0.00 H new ATOM 99 N CYS A 14 -2.516 -1.837 -5.449 1.00 0.00 N ATOM 100 CA CYS A 14 -2.227 -2.428 -4.153 1.00 0.00 C ATOM 101 C CYS A 14 -1.908 -3.909 -4.361 1.00 0.00 C ATOM 102 O CYS A 14 -2.261 -4.487 -5.387 1.00 0.00 O ATOM 103 CB CYS A 14 -3.381 -2.225 -3.169 1.00 0.00 C ATOM 104 SG CYS A 14 -4.262 -0.629 -3.337 1.00 0.00 S ATOM 0 H CYS A 14 -3.417 -2.102 -5.846 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.365 -1.931 -3.708 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.098 -3.035 -3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.992 -2.304 -2.154 1.00 0.00 H new ATOM 105 N LEU A 15 -1.242 -4.484 -3.369 1.00 0.00 N ATOM 106 CA LEU A 15 -0.872 -5.886 -3.429 1.00 0.00 C ATOM 107 C LEU A 15 -1.864 -6.708 -2.605 1.00 0.00 C ATOM 108 O LEU A 15 -2.960 -6.240 -2.300 1.00 0.00 O ATOM 109 CB LEU A 15 0.586 -6.075 -3.004 1.00 0.00 C ATOM 110 CG LEU A 15 1.638 -5.820 -4.085 1.00 0.00 C ATOM 111 CD1 LEU A 15 2.512 -7.057 -4.300 1.00 0.00 C ATOM 112 CD2 LEU A 15 0.985 -5.346 -5.386 1.00 0.00 C ATOM 0 H LEU A 15 -0.950 -4.002 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.931 -6.251 -4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.788 -5.410 -2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.708 -7.095 -2.639 1.00 0.00 H new ATOM 0 HG LEU A 15 2.292 -5.018 -3.743 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.252 -6.850 -5.073 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.021 -7.309 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.887 -7.894 -4.611 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.755 -5.172 -6.137 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.294 -6.108 -5.745 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.441 -4.420 -5.203 1.00 0.00 H new ATOM 113 N ASN A 16 -1.443 -7.918 -2.266 1.00 0.00 N ATOM 114 CA ASN A 16 -2.283 -8.810 -1.481 1.00 0.00 C ATOM 115 C ASN A 16 -2.600 -8.151 -0.138 1.00 0.00 C ATOM 116 O ASN A 16 -3.491 -8.602 0.582 1.00 0.00 O ATOM 117 CB ASN A 16 -1.570 -10.133 -1.203 1.00 0.00 C ATOM 118 CG ASN A 16 -0.891 -10.668 -2.467 1.00 0.00 C ATOM 119 OD1 ASN A 16 -1.524 -10.935 -3.475 1.00 0.00 O ATOM 120 ND2 ASN A 16 0.427 -10.809 -2.356 1.00 0.00 N ATOM 0 H ASN A 16 -0.533 -8.302 -2.520 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.194 -9.004 -2.048 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.826 -9.991 -0.419 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.287 -10.866 -0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.971 -11.160 -3.145 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.894 -10.566 -1.482 1.00 0.00 H new ATOM 121 N GLY A 17 -1.856 -7.097 0.160 1.00 0.00 N ATOM 122 CA GLY A 17 -2.048 -6.373 1.404 1.00 0.00 C ATOM 123 C GLY A 17 -1.814 -4.874 1.208 1.00 0.00 C ATOM 124 O GLY A 17 -0.787 -4.342 1.630 1.00 0.00 O ATOM 0 H GLY A 17 -1.118 -6.727 -0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.059 -6.541 1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.363 -6.756 2.161 1.00 0.00 H new ATOM 125 N GLY A 18 -2.781 -4.234 0.570 1.00 0.00 N ATOM 126 CA GLY A 18 -2.693 -2.807 0.313 1.00 0.00 C ATOM 127 C GLY A 18 -4.055 -2.236 -0.090 1.00 0.00 C ATOM 128 O GLY A 18 -4.745 -2.806 -0.934 1.00 0.00 O ATOM 0 H GLY A 18 -3.631 -4.678 0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.330 -2.295 1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.968 -2.621 -0.479 1.00 0.00 H new ATOM 129 N VAL A 19 -4.400 -1.119 0.534 1.00 0.00 N ATOM 130 CA VAL A 19 -5.668 -0.466 0.250 1.00 0.00 C ATOM 131 C VAL A 19 -5.434 0.684 -0.733 1.00 0.00 C ATOM 132 O VAL A 19 -4.530 1.495 -0.543 1.00 0.00 O ATOM 133 CB VAL A 19 -6.325 -0.013 1.555 1.00 0.00 C ATOM 134 CG1 VAL A 19 -7.787 0.379 1.325 1.00 0.00 C ATOM 135 CG2 VAL A 19 -6.210 -1.094 2.633 1.00 0.00 C ATOM 0 H VAL A 19 -3.825 -0.650 1.234 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.361 -1.162 -0.223 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.792 0.870 1.909 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.231 0.697 2.268 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.836 1.197 0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.337 -0.478 0.936 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.685 -0.745 3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.705 -2.003 2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.158 -1.304 2.827 1.00 0.00 H new ATOM 136 N CYS A 20 -6.268 0.716 -1.761 1.00 0.00 N ATOM 137 CA CYS A 20 -6.165 1.752 -2.775 1.00 0.00 C ATOM 138 C CYS A 20 -6.585 3.082 -2.148 1.00 0.00 C ATOM 139 O CYS A 20 -7.658 3.180 -1.552 1.00 0.00 O ATOM 140 CB CYS A 20 -6.998 1.417 -4.014 1.00 0.00 C ATOM 141 SG CYS A 20 -6.247 1.924 -5.603 1.00 0.00 S ATOM 0 H CYS A 20 -7.018 0.042 -1.914 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.134 1.824 -3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.172 0.341 -4.037 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.973 1.896 -3.920 1.00 0.00 H new ATOM 142 N MET A 21 -5.719 4.073 -2.300 1.00 0.00 N ATOM 143 CA MET A 21 -5.986 5.394 -1.755 1.00 0.00 C ATOM 144 C MET A 21 -5.469 6.488 -2.690 1.00 0.00 C ATOM 145 O MET A 21 -4.726 6.207 -3.629 1.00 0.00 O ATOM 146 CB MET A 21 -5.312 5.528 -0.388 1.00 0.00 C ATOM 147 CG MET A 21 -3.850 5.951 -0.538 1.00 0.00 C ATOM 148 SD MET A 21 -3.215 6.513 1.032 1.00 0.00 S ATOM 149 CE MET A 21 -4.130 8.034 1.212 1.00 0.00 C ATOM 0 H MET A 21 -4.830 3.988 -2.793 1.00 0.00 H new ATOM 0 HA MET A 21 -7.065 5.512 -1.651 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.847 6.262 0.215 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.367 4.578 0.143 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.255 5.113 -0.901 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.767 6.746 -1.279 1.00 0.00 H new ATOM 0 HE1 MET A 21 -3.436 8.873 1.261 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.795 8.162 0.358 1.00 0.00 H new ATOM 0 HE3 MET A 21 -4.720 7.998 2.128 1.00 0.00 H new ATOM 150 N HIS A 22 -5.884 7.712 -2.400 1.00 0.00 N ATOM 151 CA HIS A 22 -5.471 8.852 -3.205 1.00 0.00 C ATOM 152 C HIS A 22 -4.870 9.927 -2.299 1.00 0.00 C ATOM 153 O HIS A 22 -5.412 10.221 -1.234 1.00 0.00 O ATOM 154 CB HIS A 22 -6.637 9.370 -4.049 1.00 0.00 C ATOM 155 CG HIS A 22 -6.218 10.273 -5.185 1.00 0.00 C ATOM 156 ND1 HIS A 22 -6.817 11.495 -5.431 1.00 0.00 N ATOM 157 CD2 HIS A 22 -5.251 10.120 -6.136 1.00 0.00 C ATOM 158 CE1 HIS A 22 -6.232 12.044 -6.485 1.00 0.00 C ATOM 159 NE2 HIS A 22 -5.262 11.190 -6.922 1.00 0.00 N ATOM 0 H HIS A 22 -6.501 7.941 -1.621 1.00 0.00 H new ATOM 0 HA HIS A 22 -4.697 8.546 -3.909 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.183 8.519 -4.457 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.327 9.912 -3.403 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.589 9.272 -6.233 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.480 13.000 -6.922 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.647 11.347 -7.720 1.00 0.00 H new ATOM 160 N ILE A 23 -3.759 10.486 -2.755 1.00 0.00 N ATOM 161 CA ILE A 23 -3.078 11.525 -1.999 1.00 0.00 C ATOM 162 C ILE A 23 -3.361 12.885 -2.640 1.00 0.00 C ATOM 163 O ILE A 23 -3.025 13.109 -3.801 1.00 0.00 O ATOM 164 CB ILE A 23 -1.587 11.204 -1.870 1.00 0.00 C ATOM 165 CG1 ILE A 23 -1.138 10.240 -2.972 1.00 0.00 C ATOM 166 CG2 ILE A 23 -1.260 10.670 -0.474 1.00 0.00 C ATOM 167 CD1 ILE A 23 -1.672 8.830 -2.717 1.00 0.00 C ATOM 0 H ILE A 23 -3.313 10.240 -3.638 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.461 11.567 -0.979 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.025 12.129 -2.001 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.492 10.597 -3.939 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.049 10.217 -3.019 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.194 10.450 -0.409 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.522 11.420 0.273 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.830 9.760 -0.290 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.339 8.165 -3.514 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.297 8.466 -1.760 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.762 8.852 -2.695 1.00 0.00 H new ATOM 168 N GLU A 24 -3.977 13.756 -1.854 1.00 0.00 N ATOM 169 CA GLU A 24 -4.308 15.088 -2.330 1.00 0.00 C ATOM 170 C GLU A 24 -3.076 15.994 -2.275 1.00 0.00 C ATOM 171 O GLU A 24 -3.044 17.043 -2.914 1.00 0.00 O ATOM 172 CB GLU A 24 -5.464 15.685 -1.525 1.00 0.00 C ATOM 173 CG GLU A 24 -6.814 15.287 -2.124 1.00 0.00 C ATOM 174 CD GLU A 24 -7.496 16.486 -2.784 1.00 0.00 C ATOM 175 OE1 GLU A 24 -7.102 17.637 -2.541 1.00 0.00 O ATOM 176 OE2 GLU A 24 -8.471 16.192 -3.576 1.00 0.00 O ATOM 0 H GLU A 24 -4.255 13.565 -0.891 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.632 15.012 -3.368 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.406 15.344 -0.491 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.376 16.771 -1.507 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.670 14.496 -2.860 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.458 14.883 -1.343 1.00 0.00 H new ATOM 177 N SER A 25 -2.091 15.552 -1.507 1.00 0.00 N ATOM 178 CA SER A 25 -0.859 16.310 -1.360 1.00 0.00 C ATOM 179 C SER A 25 -0.214 16.530 -2.730 1.00 0.00 C ATOM 180 O SER A 25 0.547 17.477 -2.917 1.00 0.00 O ATOM 181 CB SER A 25 0.117 15.599 -0.423 1.00 0.00 C ATOM 182 OG SER A 25 0.506 14.323 -0.925 1.00 0.00 O ATOM 0 H SER A 25 -2.120 14.679 -0.980 1.00 0.00 H new ATOM 0 HA SER A 25 -1.103 17.277 -0.920 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.003 16.219 -0.284 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.345 15.478 0.557 1.00 0.00 H new ATOM 0 HG SER A 25 1.131 13.902 -0.299 1.00 0.00 H new ATOM 183 N LEU A 26 -0.542 15.637 -3.653 1.00 0.00 N ATOM 184 CA LEU A 26 -0.004 15.722 -5.001 1.00 0.00 C ATOM 185 C LEU A 26 -0.959 15.023 -5.972 1.00 0.00 C ATOM 186 O LEU A 26 -0.558 14.628 -7.066 1.00 0.00 O ATOM 187 CB LEU A 26 1.424 15.174 -5.041 1.00 0.00 C ATOM 188 CG LEU A 26 2.523 16.195 -5.342 1.00 0.00 C ATOM 189 CD1 LEU A 26 3.910 15.577 -5.157 1.00 0.00 C ATOM 190 CD2 LEU A 26 2.347 16.796 -6.738 1.00 0.00 C ATOM 0 H LEU A 26 -1.173 14.852 -3.494 1.00 0.00 H new ATOM 0 HA LEU A 26 0.068 16.762 -5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.641 14.708 -4.080 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.470 14.387 -5.794 1.00 0.00 H new ATOM 0 HG LEU A 26 2.435 17.012 -4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.673 16.323 -5.377 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.022 15.236 -4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.024 14.731 -5.834 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.141 17.518 -6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.394 16.003 -7.484 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.380 17.296 -6.800 1.00 0.00 H new ATOM 191 N ASP A 27 -2.203 14.890 -5.535 1.00 0.00 N ATOM 192 CA ASP A 27 -3.217 14.245 -6.351 1.00 0.00 C ATOM 193 C ASP A 27 -2.651 12.944 -6.927 1.00 0.00 C ATOM 194 O ASP A 27 -2.902 12.614 -8.085 1.00 0.00 O ATOM 195 CB ASP A 27 -3.634 15.139 -7.520 1.00 0.00 C ATOM 196 CG ASP A 27 -5.137 15.178 -7.801 1.00 0.00 C ATOM 197 OD1 ASP A 27 -5.901 15.851 -7.094 1.00 0.00 O ATOM 198 OD2 ASP A 27 -5.521 14.471 -8.808 1.00 0.00 O ATOM 0 H ASP A 27 -2.531 15.218 -4.627 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.084 14.050 -5.720 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.290 16.154 -7.322 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.120 14.799 -8.419 1.00 0.00 H new ATOM 199 N SER A 28 -1.898 12.243 -6.093 1.00 0.00 N ATOM 200 CA SER A 28 -1.296 10.987 -6.505 1.00 0.00 C ATOM 201 C SER A 28 -2.133 9.812 -5.994 1.00 0.00 C ATOM 202 O SER A 28 -2.973 9.981 -5.112 1.00 0.00 O ATOM 203 CB SER A 28 0.143 10.875 -5.997 1.00 0.00 C ATOM 204 OG SER A 28 0.782 9.690 -6.465 1.00 0.00 O ATOM 0 H SER A 28 -1.691 12.521 -5.134 1.00 0.00 H new ATOM 0 HA SER A 28 -1.272 10.960 -7.594 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.711 11.746 -6.322 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.145 10.882 -4.907 1.00 0.00 H new ATOM 0 HG SER A 28 1.699 9.655 -6.121 1.00 0.00 H new ATOM 205 N TYR A 29 -1.874 8.647 -6.569 1.00 0.00 N ATOM 206 CA TYR A 29 -2.592 7.445 -6.183 1.00 0.00 C ATOM 207 C TYR A 29 -1.633 6.384 -5.637 1.00 0.00 C ATOM 208 O TYR A 29 -0.763 5.899 -6.359 1.00 0.00 O ATOM 209 CB TYR A 29 -3.245 6.916 -7.461 1.00 0.00 C ATOM 210 CG TYR A 29 -4.627 7.511 -7.744 1.00 0.00 C ATOM 211 CD1 TYR A 29 -5.705 7.159 -6.959 1.00 0.00 C ATOM 212 CD2 TYR A 29 -4.793 8.399 -8.788 1.00 0.00 C ATOM 213 CE1 TYR A 29 -7.004 7.720 -7.227 1.00 0.00 C ATOM 214 CE2 TYR A 29 -6.093 8.958 -9.057 1.00 0.00 C ATOM 215 CZ TYR A 29 -7.133 8.591 -8.262 1.00 0.00 C ATOM 216 OH TYR A 29 -8.361 9.120 -8.516 1.00 0.00 O ATOM 0 H TYR A 29 -1.176 8.510 -7.300 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.320 7.667 -5.402 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.590 7.127 -8.306 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.335 5.832 -7.390 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.575 6.463 -6.144 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.949 8.674 -9.403 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.856 7.454 -6.619 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.238 9.652 -9.871 1.00 0.00 H new ATOM 0 HH TYR A 29 -8.303 9.727 -9.283 1.00 0.00 H new ATOM 217 N THR A 30 -1.824 6.057 -4.369 1.00 0.00 N ATOM 218 CA THR A 30 -0.987 5.062 -3.719 1.00 0.00 C ATOM 219 C THR A 30 -1.843 3.919 -3.171 1.00 0.00 C ATOM 220 O THR A 30 -3.010 3.783 -3.537 1.00 0.00 O ATOM 221 CB THR A 30 -0.161 5.769 -2.643 1.00 0.00 C ATOM 222 OG1 THR A 30 0.815 4.803 -2.262 1.00 0.00 O ATOM 223 CG2 THR A 30 -0.958 6.020 -1.360 1.00 0.00 C ATOM 0 H THR A 30 -2.546 6.463 -3.773 1.00 0.00 H new ATOM 0 HA THR A 30 -0.300 4.601 -4.428 1.00 0.00 H new ATOM 0 HB THR A 30 0.204 6.719 -3.034 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.764 4.651 -1.295 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.324 6.524 -0.631 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.821 6.646 -1.585 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.297 5.069 -0.950 1.00 0.00 H new ATOM 224 N CYS A 31 -1.232 3.125 -2.305 1.00 0.00 N ATOM 225 CA CYS A 31 -1.925 1.999 -1.704 1.00 0.00 C ATOM 226 C CYS A 31 -1.405 1.820 -0.275 1.00 0.00 C ATOM 227 O CYS A 31 -0.220 1.564 -0.071 1.00 0.00 O ATOM 228 CB CYS A 31 -1.758 0.724 -2.535 1.00 0.00 C ATOM 229 SG CYS A 31 -3.076 0.438 -3.772 1.00 0.00 S ATOM 0 H CYS A 31 -0.264 3.239 -2.005 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.996 2.201 -1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.798 0.766 -3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.721 -0.131 -1.860 1.00 0.00 H new ATOM 230 N ASN A 32 -2.317 1.962 0.674 1.00 0.00 N ATOM 231 CA ASN A 32 -1.965 1.821 2.078 1.00 0.00 C ATOM 232 C ASN A 32 -1.482 0.393 2.336 1.00 0.00 C ATOM 233 O ASN A 32 -2.292 -0.525 2.469 1.00 0.00 O ATOM 234 CB ASN A 32 -3.174 2.082 2.978 1.00 0.00 C ATOM 235 CG ASN A 32 -3.947 3.320 2.513 1.00 0.00 C ATOM 236 OD1 ASN A 32 -3.781 3.807 1.407 1.00 0.00 O ATOM 237 ND2 ASN A 32 -4.795 3.797 3.418 1.00 0.00 N ATOM 0 H ASN A 32 -3.300 2.173 0.500 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.184 2.547 2.305 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.832 1.213 2.970 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.843 2.221 4.007 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.357 4.621 3.206 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.884 3.339 4.325 1.00 0.00 H new ATOM 238 N CYS A 33 -0.166 0.249 2.398 1.00 0.00 N ATOM 239 CA CYS A 33 0.432 -1.052 2.639 1.00 0.00 C ATOM 240 C CYS A 33 0.277 -1.386 4.126 1.00 0.00 C ATOM 241 O CYS A 33 -0.579 -0.822 4.805 1.00 0.00 O ATOM 242 CB CYS A 33 1.897 -1.091 2.196 1.00 0.00 C ATOM 243 SG CYS A 33 2.415 -2.656 1.401 1.00 0.00 S ATOM 0 H CYS A 33 0.502 1.012 2.285 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.081 -1.807 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.074 -0.270 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.530 -0.914 3.066 1.00 0.00 H new ATOM 0 HG CYS A 33 1.387 -3.443 1.280 1.00 0.00 H new ATOM 244 N VAL A 34 1.118 -2.302 4.583 1.00 0.00 N ATOM 245 CA VAL A 34 1.085 -2.716 5.977 1.00 0.00 C ATOM 246 C VAL A 34 2.515 -2.924 6.476 1.00 0.00 C ATOM 247 O VAL A 34 3.475 -2.565 5.794 1.00 0.00 O ATOM 248 CB VAL A 34 0.212 -3.963 6.129 1.00 0.00 C ATOM 249 CG1 VAL A 34 -1.272 -3.610 6.015 1.00 0.00 C ATOM 250 CG2 VAL A 34 0.601 -5.034 5.108 1.00 0.00 C ATOM 0 H VAL A 34 1.825 -2.769 4.015 1.00 0.00 H new ATOM 0 HA VAL A 34 0.634 -1.941 6.597 1.00 0.00 H new ATOM 0 HB VAL A 34 0.384 -4.372 7.124 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.871 -4.514 6.127 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.538 -2.900 6.798 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.466 -3.164 5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.035 -5.909 5.239 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.473 -4.639 4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.643 -5.317 5.257 1.00 0.00 H new ATOM 251 N ILE A 35 2.617 -3.505 7.661 1.00 0.00 N ATOM 252 CA ILE A 35 3.914 -3.764 8.261 1.00 0.00 C ATOM 253 C ILE A 35 4.742 -4.636 7.316 1.00 0.00 C ATOM 254 O ILE A 35 4.188 -5.376 6.504 1.00 0.00 O ATOM 255 CB ILE A 35 3.748 -4.360 9.660 1.00 0.00 C ATOM 256 CG1 ILE A 35 2.593 -3.692 10.408 1.00 0.00 C ATOM 257 CG2 ILE A 35 5.058 -4.285 10.447 1.00 0.00 C ATOM 258 CD1 ILE A 35 2.773 -3.818 11.922 1.00 0.00 C ATOM 0 H ILE A 35 1.821 -3.805 8.223 1.00 0.00 H new ATOM 0 HA ILE A 35 4.463 -2.832 8.400 1.00 0.00 H new ATOM 0 HB ILE A 35 3.495 -5.415 9.553 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.537 -2.639 10.131 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.650 -4.150 10.111 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.912 -4.715 11.438 1.00 0.00 H new ATOM 0 HG22 ILE A 35 5.832 -4.843 9.919 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.364 -3.244 10.545 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.938 -3.335 12.429 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.804 -4.872 12.198 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.705 -3.337 12.219 1.00 0.00 H new ATOM 259 N GLY A 36 6.055 -4.522 7.454 1.00 0.00 N ATOM 260 CA GLY A 36 6.964 -5.291 6.621 1.00 0.00 C ATOM 261 C GLY A 36 6.423 -5.424 5.196 1.00 0.00 C ATOM 262 O GLY A 36 6.693 -6.412 4.516 1.00 0.00 O ATOM 0 H GLY A 36 6.511 -3.909 8.130 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.940 -4.807 6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.109 -6.281 7.053 1.00 0.00 H new ATOM 263 N TYR A 37 5.671 -4.415 4.786 1.00 0.00 N ATOM 264 CA TYR A 37 5.091 -4.405 3.453 1.00 0.00 C ATOM 265 C TYR A 37 4.891 -2.975 2.951 1.00 0.00 C ATOM 266 O TYR A 37 4.153 -2.199 3.555 1.00 0.00 O ATOM 267 CB TYR A 37 3.724 -5.081 3.586 1.00 0.00 C ATOM 268 CG TYR A 37 3.743 -6.584 3.293 1.00 0.00 C ATOM 269 CD1 TYR A 37 4.144 -7.471 4.271 1.00 0.00 C ATOM 270 CD2 TYR A 37 3.359 -7.049 2.052 1.00 0.00 C ATOM 271 CE1 TYR A 37 4.162 -8.886 3.996 1.00 0.00 C ATOM 272 CE2 TYR A 37 3.376 -8.463 1.777 1.00 0.00 C ATOM 273 CZ TYR A 37 3.777 -9.311 2.764 1.00 0.00 C ATOM 274 OH TYR A 37 3.793 -10.646 2.505 1.00 0.00 O ATOM 0 H TYR A 37 5.449 -3.597 5.353 1.00 0.00 H new ATOM 0 HA TYR A 37 5.745 -4.915 2.746 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.348 -4.923 4.597 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.023 -4.597 2.906 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.444 -7.105 5.242 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.046 -6.353 1.287 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.474 -9.592 4.751 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.078 -8.842 0.811 1.00 0.00 H new ATOM 0 HH TYR A 37 3.492 -10.805 1.586 1.00 0.00 H new ATOM 275 N SER A 38 5.564 -2.668 1.852 1.00 0.00 N ATOM 276 CA SER A 38 5.470 -1.343 1.262 1.00 0.00 C ATOM 277 C SER A 38 5.923 -1.389 -0.200 1.00 0.00 C ATOM 278 O SER A 38 6.214 -2.460 -0.730 1.00 0.00 O ATOM 279 CB SER A 38 6.307 -0.331 2.046 1.00 0.00 C ATOM 280 OG SER A 38 5.871 -0.210 3.396 1.00 0.00 O ATOM 0 H SER A 38 6.177 -3.314 1.354 1.00 0.00 H new ATOM 0 HA SER A 38 4.429 -1.022 1.304 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.353 -0.635 2.029 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.250 0.642 1.558 1.00 0.00 H new ATOM 0 HG SER A 38 4.991 -0.629 3.494 1.00 0.00 H new ATOM 281 N GLY A 39 5.968 -0.213 -0.808 1.00 0.00 N ATOM 282 CA GLY A 39 6.380 -0.104 -2.197 1.00 0.00 C ATOM 283 C GLY A 39 5.183 0.188 -3.104 1.00 0.00 C ATOM 284 O GLY A 39 4.840 -0.621 -3.966 1.00 0.00 O ATOM 0 H GLY A 39 5.726 0.673 -0.364 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.120 0.690 -2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.861 -1.030 -2.511 1.00 0.00 H new ATOM 285 N ASP A 40 4.581 1.347 -2.879 1.00 0.00 N ATOM 286 CA ASP A 40 3.430 1.757 -3.665 1.00 0.00 C ATOM 287 C ASP A 40 2.245 0.843 -3.341 1.00 0.00 C ATOM 288 O ASP A 40 1.254 1.287 -2.763 1.00 0.00 O ATOM 289 CB ASP A 40 3.718 1.645 -5.164 1.00 0.00 C ATOM 290 CG ASP A 40 3.262 2.842 -5.999 1.00 0.00 C ATOM 291 OD1 ASP A 40 3.232 3.984 -5.517 1.00 0.00 O ATOM 292 OD2 ASP A 40 2.925 2.562 -7.212 1.00 0.00 O ATOM 0 H ASP A 40 4.869 2.015 -2.164 1.00 0.00 H new ATOM 0 HA ASP A 40 3.205 2.795 -3.418 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.791 1.511 -5.304 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.232 0.748 -5.546 1.00 0.00 H new ATOM 293 N ARG A 41 2.389 -0.418 -3.726 1.00 0.00 N ATOM 294 CA ARG A 41 1.343 -1.397 -3.484 1.00 0.00 C ATOM 295 C ARG A 41 1.646 -2.194 -2.215 1.00 0.00 C ATOM 296 O ARG A 41 0.986 -2.016 -1.193 1.00 0.00 O ATOM 297 CB ARG A 41 1.208 -2.360 -4.665 1.00 0.00 C ATOM 298 CG ARG A 41 1.769 -1.741 -5.946 1.00 0.00 C ATOM 299 CD ARG A 41 1.062 -2.305 -7.181 1.00 0.00 C ATOM 300 NE ARG A 41 2.051 -2.576 -8.249 1.00 0.00 N ATOM 301 CZ ARG A 41 2.273 -1.759 -9.302 1.00 0.00 C ATOM 302 NH1 ARG A 41 1.564 -1.928 -10.403 1.00 0.00 N ATOM 303 NH2 ARG A 41 3.204 -0.783 -9.227 1.00 0.00 N ATOM 0 H ARG A 41 3.213 -0.783 -4.203 1.00 0.00 H new ATOM 0 HA ARG A 41 0.404 -0.857 -3.361 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.736 -3.288 -4.444 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.159 -2.617 -4.811 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.647 -0.658 -5.915 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.839 -1.939 -6.012 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.534 -3.223 -6.921 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.314 -1.597 -7.537 1.00 0.00 H new ATOM 0 HE ARG A 41 2.599 -3.434 -8.186 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.862 -2.666 -10.449 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.719 -1.320 -11.207 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.745 -0.659 -8.371 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.366 -0.170 -10.026 1.00 0.00 H new ATOM 304 N CYS A 42 2.648 -3.056 -2.320 1.00 0.00 N ATOM 305 CA CYS A 42 3.048 -3.882 -1.194 1.00 0.00 C ATOM 306 C CYS A 42 3.773 -5.115 -1.736 1.00 0.00 C ATOM 307 O CYS A 42 3.501 -6.237 -1.309 1.00 0.00 O ATOM 308 CB CYS A 42 1.852 -4.260 -0.319 1.00 0.00 C ATOM 309 SG CYS A 42 1.717 -3.319 1.245 1.00 0.00 S ATOM 0 H CYS A 42 3.195 -3.200 -3.169 1.00 0.00 H new ATOM 0 HA CYS A 42 3.724 -3.321 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.938 -4.114 -0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.914 -5.322 -0.083 1.00 0.00 H new ATOM 0 HG CYS A 42 2.768 -2.568 1.391 1.00 0.00 H new ATOM 310 N GLN A 43 4.682 -4.867 -2.667 1.00 0.00 N ATOM 311 CA GLN A 43 5.447 -5.944 -3.271 1.00 0.00 C ATOM 312 C GLN A 43 6.753 -6.162 -2.505 1.00 0.00 C ATOM 313 O GLN A 43 7.365 -7.225 -2.602 1.00 0.00 O ATOM 314 CB GLN A 43 5.722 -5.659 -4.750 1.00 0.00 C ATOM 315 CG GLN A 43 6.650 -4.455 -4.914 1.00 0.00 C ATOM 316 CD GLN A 43 6.127 -3.503 -5.989 1.00 0.00 C ATOM 317 OE1 GLN A 43 4.962 -3.515 -6.356 1.00 0.00 O ATOM 318 NE2 GLN A 43 7.048 -2.675 -6.474 1.00 0.00 N ATOM 0 H GLN A 43 4.906 -3.936 -3.018 1.00 0.00 H new ATOM 0 HA GLN A 43 4.857 -6.859 -3.213 1.00 0.00 H new ATOM 0 HB2 GLN A 43 6.173 -6.536 -5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 43 4.782 -5.471 -5.269 1.00 0.00 H new ATOM 0 HG2 GLN A 43 6.736 -3.926 -3.965 1.00 0.00 H new ATOM 0 HG3 GLN A 43 7.650 -4.796 -5.181 1.00 0.00 H new ATOM 0 HE21 GLN A 43 8.005 -2.716 -6.124 1.00 0.00 H new ATOM 0 HE22 GLN A 43 6.797 -1.999 -7.196 1.00 0.00 H new ATOM 319 N THR A 44 7.142 -5.138 -1.759 1.00 0.00 N ATOM 320 CA THR A 44 8.364 -5.204 -0.975 1.00 0.00 C ATOM 321 C THR A 44 8.055 -5.632 0.460 1.00 0.00 C ATOM 322 O THR A 44 7.414 -4.893 1.207 1.00 0.00 O ATOM 323 CB THR A 44 9.060 -3.844 -1.068 1.00 0.00 C ATOM 324 OG1 THR A 44 9.316 -3.679 -2.461 1.00 0.00 O ATOM 325 CG2 THR A 44 10.451 -3.853 -0.432 1.00 0.00 C ATOM 0 H THR A 44 6.632 -4.258 -1.681 1.00 0.00 H new ATOM 0 HA THR A 44 9.044 -5.960 -1.366 1.00 0.00 H new ATOM 0 HB THR A 44 8.444 -3.088 -0.582 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.765 -2.821 -2.612 1.00 0.00 H new ATOM 0 HG21 THR A 44 10.900 -2.864 -0.525 1.00 0.00 H new ATOM 0 HG22 THR A 44 10.367 -4.115 0.623 1.00 0.00 H new ATOM 0 HG23 THR A 44 11.078 -4.586 -0.939 1.00 0.00 H new ATOM 326 N ARG A 45 8.525 -6.821 0.805 1.00 0.00 N ATOM 327 CA ARG A 45 8.306 -7.357 2.137 1.00 0.00 C ATOM 328 C ARG A 45 9.471 -6.983 3.057 1.00 0.00 C ATOM 329 O ARG A 45 10.527 -7.616 3.013 1.00 0.00 O ATOM 330 CB ARG A 45 8.159 -8.878 2.103 1.00 0.00 C ATOM 331 CG ARG A 45 6.716 -9.295 2.392 1.00 0.00 C ATOM 332 CD ARG A 45 6.672 -10.553 3.264 1.00 0.00 C ATOM 333 NE ARG A 45 7.120 -11.727 2.481 1.00 0.00 N ATOM 334 CZ ARG A 45 6.285 -12.555 1.817 1.00 0.00 C ATOM 335 NH1 ARG A 45 5.688 -13.582 2.456 1.00 0.00 N ATOM 336 NH2 ARG A 45 6.063 -12.345 0.533 1.00 0.00 N ATOM 0 H ARG A 45 9.058 -7.430 0.184 1.00 0.00 H new ATOM 0 HA ARG A 45 7.382 -6.924 2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.462 -9.255 1.126 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.826 -9.328 2.838 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.192 -8.482 2.894 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.192 -9.480 1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.311 -10.423 4.137 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.659 -10.716 3.632 1.00 0.00 H new ATOM 0 HE ARG A 45 8.120 -11.922 2.441 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.866 -13.738 3.448 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.059 -14.203 1.947 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.519 -11.567 0.057 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.435 -12.961 0.017 1.00 0.00 H new