USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 376 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 45 THR OG1 : rot -59:sc= 1.61 USER MOD Set 1.2: A 47 HIS : no HE2:sc= -0.318 K(o=2.5,f=0.74) USER MOD Set 1.3: A 48 GLN : amide:sc= 1.25 K(o=2.5,f=-5.4!) USER MOD Set 2.1: A 25 THR OG1 : rot -74:sc= 1.73 USER MOD Set 2.2: A 27 LYS NZ :NH3+ -135:sc= 1.17 (180deg=-3.76!) USER MOD Set 2.3: A 29 THR OG1 : rot 74:sc= 2.17 USER MOD Set 3.1: A 7 LYS NZ :NH3+ -158:sc= 1.11 (180deg=0) USER MOD Set 3.2: A 20 TYR OH : rot 156:sc= 2.3 USER MOD Set 4.1: A 8 LYS NZ :NH3+ -156:sc= 3.08 (180deg=1.16) USER MOD Set 4.2: A 39 ASN : amide:sc= -3.36! C(o=0.37!,f=-10!) USER MOD Set 4.3: A 42 ASN : amide:sc= 0.644 K(o=0.37,f=-15!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0227) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -31:sc= 0.501 USER MOD Single : A 33 TYR OH : rot -130:sc= 1.23 USER MOD Single : A 41 ASN : amide:sc= 2.84 K(o=2.8,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 14 N ILE A 2 -11.170 -0.435 2.032 1.00 1.35 N ATOM 15 CA ILE A 2 -9.734 -0.586 2.247 1.00 1.13 C ATOM 16 C ILE A 2 -8.990 0.705 1.902 1.00 0.91 C ATOM 17 O ILE A 2 -7.932 0.982 2.456 1.00 0.98 O ATOM 18 CB ILE A 2 -9.189 -1.804 1.477 1.00 1.20 C ATOM 19 CG1 ILE A 2 -9.273 -1.667 -0.055 1.00 1.26 C ATOM 20 CG2 ILE A 2 -9.937 -3.074 1.911 1.00 1.62 C ATOM 21 CD1 ILE A 2 -8.063 -0.947 -0.661 1.00 2.75 C ATOM 0 HA ILE A 2 -9.560 -0.776 3.306 1.00 1.13 H new ATOM 0 HB ILE A 2 -8.130 -1.867 1.728 1.00 1.20 H new ATOM 0 HG12 ILE A 2 -9.358 -2.659 -0.499 1.00 1.26 H new ATOM 0 HG13 ILE A 2 -10.181 -1.123 -0.316 1.00 1.26 H new ATOM 0 HG21 ILE A 2 -9.547 -3.931 1.363 1.00 1.62 H new ATOM 0 HG22 ILE A 2 -9.796 -3.232 2.980 1.00 1.62 H new ATOM 0 HG23 ILE A 2 -11.000 -2.961 1.698 1.00 1.62 H new ATOM 0 HD11 ILE A 2 -8.182 -0.882 -1.743 1.00 2.75 H new ATOM 0 HD12 ILE A 2 -7.990 0.057 -0.243 1.00 2.75 H new ATOM 0 HD13 ILE A 2 -7.155 -1.503 -0.429 1.00 2.75 H new ATOM 33 N CYS A 3 -9.586 1.524 1.024 1.00 0.93 N ATOM 34 CA CYS A 3 -9.160 2.884 0.711 1.00 0.96 C ATOM 35 C CYS A 3 -8.727 3.648 1.972 1.00 0.78 C ATOM 36 O CYS A 3 -7.805 4.456 1.922 1.00 0.94 O ATOM 37 CB CYS A 3 -10.324 3.642 0.060 1.00 1.27 C ATOM 38 SG CYS A 3 -10.989 3.047 -1.520 1.00 1.68 S ATOM 0 H CYS A 3 -10.410 1.240 0.495 1.00 0.93 H new ATOM 0 HA CYS A 3 -8.308 2.818 0.034 1.00 0.96 H new ATOM 0 HB2 CYS A 3 -11.145 3.661 0.776 1.00 1.27 H new ATOM 0 HB3 CYS A 3 -10.004 4.674 -0.086 1.00 1.27 H new ATOM 43 N SER A 4 -9.415 3.416 3.096 1.00 0.71 N ATOM 44 CA SER A 4 -9.166 4.128 4.344 1.00 0.84 C ATOM 45 C SER A 4 -7.865 3.709 5.041 1.00 0.78 C ATOM 46 O SER A 4 -7.357 4.461 5.870 1.00 1.04 O ATOM 47 CB SER A 4 -10.360 3.942 5.295 1.00 1.03 C ATOM 48 OG SER A 4 -10.671 5.158 5.944 1.00 1.76 O ATOM 0 H SER A 4 -10.162 2.725 3.160 1.00 0.71 H new ATOM 0 HA SER A 4 -9.048 5.180 4.085 1.00 0.84 H new ATOM 0 HB2 SER A 4 -11.227 3.590 4.735 1.00 1.03 H new ATOM 0 HB3 SER A 4 -10.127 3.177 6.036 1.00 1.03 H new ATOM 0 HG SER A 4 -11.434 5.023 6.544 1.00 1.76 H new ATOM 54 N GLU A 5 -7.360 2.500 4.783 1.00 0.70 N ATOM 55 CA GLU A 5 -6.218 1.965 5.505 1.00 0.82 C ATOM 56 C GLU A 5 -4.939 2.693 5.072 1.00 0.87 C ATOM 57 O GLU A 5 -4.803 3.027 3.896 1.00 0.87 O ATOM 58 CB GLU A 5 -6.070 0.481 5.182 1.00 1.01 C ATOM 59 CG GLU A 5 -7.306 -0.383 5.457 1.00 1.53 C ATOM 60 CD GLU A 5 -7.157 -1.756 4.811 1.00 2.91 C ATOM 61 OE1 GLU A 5 -6.057 -2.035 4.282 1.00 3.56 O ATOM 62 OE2 GLU A 5 -8.140 -2.520 4.849 1.00 4.10 O ATOM 0 H GLU A 5 -7.733 1.873 4.071 1.00 0.70 H new ATOM 0 HA GLU A 5 -6.374 2.105 6.575 1.00 0.82 H new ATOM 0 HB2 GLU A 5 -5.806 0.381 4.129 1.00 1.01 H new ATOM 0 HB3 GLU A 5 -5.235 0.083 5.759 1.00 1.01 H new ATOM 0 HG2 GLU A 5 -7.446 -0.495 6.532 1.00 1.53 H new ATOM 0 HG3 GLU A 5 -8.196 0.112 5.069 1.00 1.53 H new ATOM 69 N PRO A 6 -3.979 2.924 5.977 1.00 1.24 N ATOM 70 CA PRO A 6 -2.764 3.649 5.650 1.00 1.33 C ATOM 71 C PRO A 6 -1.701 2.742 5.012 1.00 1.12 C ATOM 72 O PRO A 6 -1.784 1.510 5.052 1.00 1.27 O ATOM 73 CB PRO A 6 -2.285 4.198 6.997 1.00 1.93 C ATOM 74 CG PRO A 6 -2.702 3.097 7.973 1.00 2.16 C ATOM 75 CD PRO A 6 -4.045 2.639 7.401 1.00 1.74 C ATOM 0 HA PRO A 6 -2.944 4.431 4.912 1.00 1.33 H new ATOM 0 HB2 PRO A 6 -1.208 4.362 7.008 1.00 1.93 H new ATOM 0 HB3 PRO A 6 -2.755 5.152 7.237 1.00 1.93 H new ATOM 0 HG2 PRO A 6 -1.976 2.285 8.003 1.00 2.16 H new ATOM 0 HG3 PRO A 6 -2.802 3.473 8.991 1.00 2.16 H new ATOM 0 HD2 PRO A 6 -4.206 1.576 7.581 1.00 1.74 H new ATOM 0 HD3 PRO A 6 -4.873 3.171 7.870 1.00 1.74 H new ATOM 83 N LYS A 7 -0.656 3.390 4.487 1.00 1.03 N ATOM 84 CA LYS A 7 0.678 2.827 4.324 1.00 0.88 C ATOM 85 C LYS A 7 1.197 2.446 5.703 1.00 0.93 C ATOM 86 O LYS A 7 1.009 3.181 6.670 1.00 1.05 O ATOM 87 CB LYS A 7 1.566 3.903 3.680 1.00 0.84 C ATOM 88 CG LYS A 7 3.085 3.892 3.915 1.00 0.91 C ATOM 89 CD LYS A 7 3.706 5.281 3.627 1.00 1.48 C ATOM 90 CE LYS A 7 3.111 5.941 2.370 1.00 2.14 C ATOM 91 NZ LYS A 7 3.540 7.332 2.122 1.00 2.92 N ATOM 0 H LYS A 7 -0.723 4.352 4.155 1.00 1.03 H new ATOM 0 HA LYS A 7 0.674 1.941 3.689 1.00 0.88 H new ATOM 0 HB2 LYS A 7 1.405 3.853 2.603 1.00 0.84 H new ATOM 0 HB3 LYS A 7 1.194 4.872 4.014 1.00 0.84 H new ATOM 0 HG2 LYS A 7 3.294 3.604 4.945 1.00 0.91 H new ATOM 0 HG3 LYS A 7 3.550 3.143 3.274 1.00 0.91 H new ATOM 0 HD2 LYS A 7 3.546 5.932 4.486 1.00 1.48 H new ATOM 0 HD3 LYS A 7 4.784 5.175 3.503 1.00 1.48 H new ATOM 0 HE2 LYS A 7 3.377 5.337 1.503 1.00 2.14 H new ATOM 0 HE3 LYS A 7 2.024 5.923 2.451 1.00 2.14 H new ATOM 0 HZ1 LYS A 7 2.843 7.807 1.513 1.00 2.92 H new ATOM 0 HZ2 LYS A 7 3.612 7.840 3.027 1.00 2.92 H new ATOM 0 HZ3 LYS A 7 4.467 7.331 1.651 1.00 2.92 H new ATOM 105 N LYS A 8 1.878 1.307 5.778 1.00 0.96 N ATOM 106 CA LYS A 8 2.497 0.823 6.996 1.00 0.99 C ATOM 107 C LYS A 8 3.610 -0.168 6.652 1.00 1.04 C ATOM 108 O LYS A 8 3.425 -1.018 5.785 1.00 1.28 O ATOM 109 CB LYS A 8 1.441 0.276 7.967 1.00 1.11 C ATOM 110 CG LYS A 8 0.782 -1.059 7.620 1.00 1.80 C ATOM 111 CD LYS A 8 -0.296 -0.978 6.563 1.00 2.20 C ATOM 112 CE LYS A 8 0.164 -1.281 5.120 1.00 4.05 C ATOM 113 NZ LYS A 8 0.039 -2.713 4.791 1.00 5.08 N ATOM 0 H LYS A 8 2.014 0.688 4.979 1.00 0.96 H new ATOM 0 HA LYS A 8 2.973 1.647 7.528 1.00 0.99 H new ATOM 0 HB2 LYS A 8 1.907 0.176 8.947 1.00 1.11 H new ATOM 0 HB3 LYS A 8 0.654 1.024 8.063 1.00 1.11 H new ATOM 0 HG2 LYS A 8 1.553 -1.751 7.281 1.00 1.80 H new ATOM 0 HG3 LYS A 8 0.351 -1.482 8.527 1.00 1.80 H new ATOM 0 HD2 LYS A 8 -1.092 -1.675 6.826 1.00 2.20 H new ATOM 0 HD3 LYS A 8 -0.728 0.022 6.586 1.00 2.20 H new ATOM 0 HE2 LYS A 8 -0.430 -0.695 4.419 1.00 4.05 H new ATOM 0 HE3 LYS A 8 1.201 -0.970 4.997 1.00 4.05 H new ATOM 0 HZ1 LYS A 8 0.699 -2.952 4.024 1.00 5.08 H new ATOM 0 HZ2 LYS A 8 0.264 -3.283 5.631 1.00 5.08 H new ATOM 0 HZ3 LYS A 8 -0.934 -2.915 4.486 1.00 5.08 H new ATOM 127 N VAL A 9 4.771 -0.030 7.292 1.00 0.96 N ATOM 128 CA VAL A 9 5.966 -0.807 6.968 1.00 0.97 C ATOM 129 C VAL A 9 6.090 -2.020 7.908 1.00 1.34 C ATOM 130 O VAL A 9 6.700 -3.035 7.576 1.00 2.16 O ATOM 131 CB VAL A 9 7.191 0.126 7.080 1.00 0.76 C ATOM 132 CG1 VAL A 9 8.469 -0.550 6.572 1.00 0.86 C ATOM 133 CG2 VAL A 9 6.987 1.427 6.288 1.00 0.84 C ATOM 0 H VAL A 9 4.909 0.631 8.057 1.00 0.96 H new ATOM 0 HA VAL A 9 5.903 -1.198 5.952 1.00 0.97 H new ATOM 0 HB VAL A 9 7.297 0.355 8.140 1.00 0.76 H new ATOM 0 HG11 VAL A 9 9.308 0.139 6.668 1.00 0.86 H new ATOM 0 HG12 VAL A 9 8.666 -1.445 7.161 1.00 0.86 H new ATOM 0 HG13 VAL A 9 8.343 -0.825 5.525 1.00 0.86 H new ATOM 0 HG21 VAL A 9 7.870 2.058 6.391 1.00 0.84 H new ATOM 0 HG22 VAL A 9 6.830 1.191 5.235 1.00 0.84 H new ATOM 0 HG23 VAL A 9 6.116 1.956 6.675 1.00 0.84 H new ATOM 143 N GLY A 10 5.535 -1.900 9.119 1.00 1.16 N ATOM 144 CA GLY A 10 5.663 -2.921 10.145 1.00 1.65 C ATOM 145 C GLY A 10 7.107 -3.060 10.630 1.00 1.53 C ATOM 146 O GLY A 10 8.018 -2.377 10.165 1.00 2.10 O ATOM 0 H GLY A 10 4.986 -1.090 9.408 1.00 1.16 H new ATOM 0 HA2 GLY A 10 5.019 -2.672 10.988 1.00 1.65 H new ATOM 0 HA3 GLY A 10 5.318 -3.877 9.752 1.00 1.65 H new ATOM 150 N ARG A 11 7.328 -3.961 11.589 1.00 1.67 N ATOM 151 CA ARG A 11 8.640 -4.197 12.182 1.00 1.87 C ATOM 152 C ARG A 11 9.456 -5.120 11.259 1.00 1.46 C ATOM 153 O ARG A 11 9.951 -6.164 11.686 1.00 1.68 O ATOM 154 CB ARG A 11 8.430 -4.742 13.611 1.00 2.61 C ATOM 155 CG ARG A 11 9.499 -4.325 14.638 1.00 4.33 C ATOM 156 CD ARG A 11 10.894 -4.904 14.376 1.00 5.82 C ATOM 157 NE ARG A 11 10.843 -6.359 14.165 1.00 6.38 N ATOM 158 CZ ARG A 11 10.838 -7.317 15.104 1.00 6.88 C ATOM 159 NH1 ARG A 11 10.921 -6.989 16.398 1.00 6.87 N ATOM 160 NH2 ARG A 11 10.741 -8.599 14.737 1.00 7.97 N ATOM 0 H ARG A 11 6.593 -4.551 11.978 1.00 1.67 H new ATOM 0 HA ARG A 11 9.225 -3.282 12.275 1.00 1.87 H new ATOM 0 HB2 ARG A 11 7.456 -4.409 13.970 1.00 2.61 H new ATOM 0 HB3 ARG A 11 8.398 -5.831 13.566 1.00 2.61 H new ATOM 0 HG2 ARG A 11 9.568 -3.237 14.650 1.00 4.33 H new ATOM 0 HG3 ARG A 11 9.172 -4.635 15.630 1.00 4.33 H new ATOM 0 HD2 ARG A 11 11.330 -4.423 13.500 1.00 5.82 H new ATOM 0 HD3 ARG A 11 11.546 -4.680 15.220 1.00 5.82 H new ATOM 0 HE ARG A 11 10.807 -6.675 13.196 1.00 6.38 H new ATOM 0 HH11 ARG A 11 10.988 -6.009 16.672 1.00 6.87 H new ATOM 0 HH12 ARG A 11 10.917 -7.719 17.110 1.00 6.87 H new ATOM 0 HH21 ARG A 11 10.672 -8.843 13.749 1.00 7.97 H new ATOM 0 HH22 ARG A 11 10.737 -9.333 15.445 1.00 7.97 H new ATOM 174 N CYS A 12 9.578 -4.754 9.979 1.00 1.41 N ATOM 175 CA CYS A 12 10.272 -5.525 8.950 1.00 1.12 C ATOM 176 C CYS A 12 10.969 -4.526 8.026 1.00 1.22 C ATOM 177 O CYS A 12 10.480 -3.411 7.870 1.00 1.47 O ATOM 178 CB CYS A 12 9.297 -6.397 8.146 1.00 1.20 C ATOM 179 SG CYS A 12 8.482 -7.771 8.995 1.00 1.68 S ATOM 0 H CYS A 12 9.183 -3.884 9.622 1.00 1.41 H new ATOM 0 HA CYS A 12 10.991 -6.199 9.416 1.00 1.12 H new ATOM 0 HB2 CYS A 12 8.521 -5.746 7.745 1.00 1.20 H new ATOM 0 HB3 CYS A 12 9.841 -6.807 7.295 1.00 1.20 H new ATOM 184 N LYS A 13 12.131 -4.887 7.465 1.00 1.38 N ATOM 185 CA LYS A 13 12.985 -3.966 6.722 1.00 1.69 C ATOM 186 C LYS A 13 13.388 -4.534 5.354 1.00 1.68 C ATOM 187 O LYS A 13 14.528 -4.360 4.929 1.00 2.52 O ATOM 188 CB LYS A 13 14.236 -3.644 7.557 1.00 2.11 C ATOM 189 CG LYS A 13 13.950 -3.029 8.938 1.00 2.46 C ATOM 190 CD LYS A 13 13.895 -4.029 10.110 1.00 3.51 C ATOM 191 CE LYS A 13 15.110 -4.965 10.234 1.00 4.50 C ATOM 192 NZ LYS A 13 16.399 -4.255 10.101 1.00 4.96 N ATOM 0 H LYS A 13 12.503 -5.835 7.518 1.00 1.38 H new ATOM 0 HA LYS A 13 12.419 -3.053 6.537 1.00 1.69 H new ATOM 0 HB2 LYS A 13 14.809 -4.561 7.695 1.00 2.11 H new ATOM 0 HB3 LYS A 13 14.865 -2.956 6.992 1.00 2.11 H new ATOM 0 HG2 LYS A 13 14.719 -2.287 9.152 1.00 2.46 H new ATOM 0 HG3 LYS A 13 12.999 -2.499 8.891 1.00 2.46 H new ATOM 0 HD2 LYS A 13 13.793 -3.469 11.039 1.00 3.51 H new ATOM 0 HD3 LYS A 13 12.997 -4.638 10.004 1.00 3.51 H new ATOM 0 HE2 LYS A 13 15.077 -5.469 11.200 1.00 4.50 H new ATOM 0 HE3 LYS A 13 15.046 -5.738 9.468 1.00 4.50 H new ATOM 0 HZ1 LYS A 13 17.180 -4.918 10.277 1.00 4.96 H new ATOM 0 HZ2 LYS A 13 16.484 -3.867 9.140 1.00 4.96 H new ATOM 0 HZ3 LYS A 13 16.441 -3.479 10.793 1.00 4.96 H new ATOM 206 N GLY A 14 12.472 -5.213 4.663 1.00 1.11 N ATOM 207 CA GLY A 14 12.693 -5.704 3.312 1.00 1.13 C ATOM 208 C GLY A 14 12.128 -4.725 2.289 1.00 1.07 C ATOM 209 O GLY A 14 11.058 -4.140 2.473 1.00 1.55 O ATOM 0 H GLY A 14 11.548 -5.437 5.033 1.00 1.11 H new ATOM 0 HA2 GLY A 14 13.760 -5.844 3.140 1.00 1.13 H new ATOM 0 HA3 GLY A 14 12.220 -6.679 3.191 1.00 1.13 H new ATOM 213 N TYR A 15 12.852 -4.563 1.183 1.00 1.06 N ATOM 214 CA TYR A 15 12.506 -3.610 0.142 1.00 0.96 C ATOM 215 C TYR A 15 11.447 -4.235 -0.763 1.00 0.75 C ATOM 216 O TYR A 15 11.726 -4.658 -1.881 1.00 0.97 O ATOM 217 CB TYR A 15 13.762 -3.174 -0.621 1.00 1.18 C ATOM 218 CG TYR A 15 13.510 -2.053 -1.613 1.00 1.14 C ATOM 219 CD1 TYR A 15 13.305 -0.742 -1.146 1.00 1.08 C ATOM 220 CD2 TYR A 15 13.404 -2.327 -2.990 1.00 1.24 C ATOM 221 CE1 TYR A 15 12.972 0.284 -2.047 1.00 1.12 C ATOM 222 CE2 TYR A 15 13.060 -1.302 -3.889 1.00 1.28 C ATOM 223 CZ TYR A 15 12.840 0.003 -3.416 1.00 1.23 C ATOM 224 OH TYR A 15 12.484 0.997 -4.276 1.00 1.35 O ATOM 0 H TYR A 15 13.700 -5.095 0.987 1.00 1.06 H new ATOM 0 HA TYR A 15 12.084 -2.704 0.576 1.00 0.96 H new ATOM 0 HB2 TYR A 15 14.518 -2.852 0.095 1.00 1.18 H new ATOM 0 HB3 TYR A 15 14.171 -4.033 -1.152 1.00 1.18 H new ATOM 0 HD1 TYR A 15 13.404 -0.523 -0.093 1.00 1.08 H new ATOM 0 HD2 TYR A 15 13.587 -3.326 -3.356 1.00 1.24 H new ATOM 0 HE1 TYR A 15 12.817 1.290 -1.686 1.00 1.12 H new ATOM 0 HE2 TYR A 15 12.965 -1.518 -4.943 1.00 1.28 H new ATOM 0 HH TYR A 15 12.437 0.640 -5.187 1.00 1.35 H new ATOM 234 N PHE A 16 10.221 -4.291 -0.248 1.00 0.48 N ATOM 235 CA PHE A 16 9.055 -4.780 -0.968 1.00 0.38 C ATOM 236 C PHE A 16 8.224 -3.584 -1.446 1.00 0.37 C ATOM 237 O PHE A 16 7.331 -3.158 -0.713 1.00 0.41 O ATOM 238 CB PHE A 16 8.231 -5.682 -0.040 1.00 0.50 C ATOM 239 CG PHE A 16 8.983 -6.872 0.522 1.00 0.55 C ATOM 240 CD1 PHE A 16 9.342 -7.947 -0.312 1.00 0.70 C ATOM 241 CD2 PHE A 16 9.290 -6.922 1.893 1.00 0.67 C ATOM 242 CE1 PHE A 16 9.983 -9.075 0.231 1.00 0.79 C ATOM 243 CE2 PHE A 16 9.909 -8.058 2.440 1.00 0.74 C ATOM 244 CZ PHE A 16 10.258 -9.135 1.608 1.00 0.74 C ATOM 0 H PHE A 16 10.009 -3.990 0.703 1.00 0.48 H new ATOM 0 HA PHE A 16 9.361 -5.363 -1.837 1.00 0.38 H new ATOM 0 HB2 PHE A 16 7.857 -5.081 0.789 1.00 0.50 H new ATOM 0 HB3 PHE A 16 7.361 -6.045 -0.588 1.00 0.50 H new ATOM 0 HD1 PHE A 16 9.125 -7.906 -1.369 1.00 0.70 H new ATOM 0 HD2 PHE A 16 9.049 -6.083 2.529 1.00 0.67 H new ATOM 0 HE1 PHE A 16 10.264 -9.896 -0.411 1.00 0.79 H new ATOM 0 HE2 PHE A 16 10.116 -8.104 3.499 1.00 0.74 H new ATOM 0 HZ PHE A 16 10.737 -10.008 2.026 1.00 0.74 H new ATOM 254 N PRO A 17 8.479 -3.015 -2.636 1.00 0.41 N ATOM 255 CA PRO A 17 7.663 -1.928 -3.150 1.00 0.44 C ATOM 256 C PRO A 17 6.245 -2.442 -3.419 1.00 0.46 C ATOM 257 O PRO A 17 6.058 -3.385 -4.194 1.00 0.55 O ATOM 258 CB PRO A 17 8.363 -1.444 -4.423 1.00 0.51 C ATOM 259 CG PRO A 17 9.136 -2.675 -4.896 1.00 0.55 C ATOM 260 CD PRO A 17 9.524 -3.362 -3.587 1.00 0.48 C ATOM 0 HA PRO A 17 7.563 -1.101 -2.447 1.00 0.44 H new ATOM 0 HB2 PRO A 17 7.646 -1.108 -5.172 1.00 0.51 H new ATOM 0 HB3 PRO A 17 9.029 -0.605 -4.221 1.00 0.51 H new ATOM 0 HG2 PRO A 17 8.522 -3.320 -5.524 1.00 0.55 H new ATOM 0 HG3 PRO A 17 10.013 -2.400 -5.483 1.00 0.55 H new ATOM 0 HD2 PRO A 17 9.592 -4.442 -3.717 1.00 0.48 H new ATOM 0 HD3 PRO A 17 10.499 -3.020 -3.239 1.00 0.48 H new ATOM 268 N ARG A 18 5.256 -1.850 -2.744 1.00 0.47 N ATOM 269 CA ARG A 18 3.827 -1.998 -2.981 1.00 0.44 C ATOM 270 C ARG A 18 3.253 -0.650 -3.394 1.00 0.34 C ATOM 271 O ARG A 18 3.951 0.361 -3.408 1.00 0.31 O ATOM 272 CB ARG A 18 3.111 -2.460 -1.698 1.00 0.54 C ATOM 273 CG ARG A 18 3.418 -3.898 -1.293 1.00 0.72 C ATOM 274 CD ARG A 18 3.049 -4.843 -2.438 1.00 0.45 C ATOM 275 NE ARG A 18 4.239 -5.109 -3.242 1.00 1.40 N ATOM 276 CZ ARG A 18 4.493 -6.126 -4.067 1.00 2.04 C ATOM 277 NH1 ARG A 18 3.776 -7.248 -4.048 1.00 2.50 N ATOM 278 NH2 ARG A 18 5.477 -5.990 -4.951 1.00 3.37 N ATOM 0 H ARG A 18 5.450 -1.215 -1.969 1.00 0.47 H new ATOM 0 HA ARG A 18 3.676 -2.741 -3.764 1.00 0.44 H new ATOM 0 HB2 ARG A 18 3.391 -1.796 -0.880 1.00 0.54 H new ATOM 0 HB3 ARG A 18 2.035 -2.356 -1.838 1.00 0.54 H new ATOM 0 HG2 ARG A 18 4.476 -4.000 -1.050 1.00 0.72 H new ATOM 0 HG3 ARG A 18 2.858 -4.161 -0.396 1.00 0.72 H new ATOM 0 HD2 ARG A 18 2.647 -5.775 -2.041 1.00 0.45 H new ATOM 0 HD3 ARG A 18 2.269 -4.398 -3.056 1.00 0.45 H new ATOM 0 HE ARG A 18 4.984 -4.417 -3.161 1.00 1.40 H new ATOM 0 HH11 ARG A 18 3.005 -7.349 -3.388 1.00 2.50 H new ATOM 0 HH12 ARG A 18 3.998 -8.006 -4.693 1.00 2.50 H new ATOM 0 HH21 ARG A 18 6.015 -5.124 -4.986 1.00 3.37 H new ATOM 0 HH22 ARG A 18 5.693 -6.751 -5.594 1.00 3.37 H new ATOM 292 N PHE A 19 1.955 -0.656 -3.681 1.00 0.34 N ATOM 293 CA PHE A 19 1.125 0.512 -3.895 1.00 0.31 C ATOM 294 C PHE A 19 0.061 0.549 -2.810 1.00 0.34 C ATOM 295 O PHE A 19 -0.509 -0.491 -2.474 1.00 0.40 O ATOM 296 CB PHE A 19 0.457 0.463 -5.274 1.00 0.30 C ATOM 297 CG PHE A 19 1.338 0.959 -6.399 1.00 0.30 C ATOM 298 CD1 PHE A 19 2.311 0.110 -6.952 1.00 0.34 C ATOM 299 CD2 PHE A 19 1.195 2.272 -6.885 1.00 0.34 C ATOM 300 CE1 PHE A 19 3.116 0.558 -8.012 1.00 0.40 C ATOM 301 CE2 PHE A 19 2.012 2.727 -7.933 1.00 0.38 C ATOM 302 CZ PHE A 19 2.965 1.866 -8.506 1.00 0.40 C ATOM 0 H PHE A 19 1.431 -1.526 -3.774 1.00 0.34 H new ATOM 0 HA PHE A 19 1.745 1.408 -3.853 1.00 0.31 H new ATOM 0 HB2 PHE A 19 0.157 -0.563 -5.486 1.00 0.30 H new ATOM 0 HB3 PHE A 19 -0.453 1.062 -5.247 1.00 0.30 H new ATOM 0 HD1 PHE A 19 2.440 -0.889 -6.561 1.00 0.34 H new ATOM 0 HD2 PHE A 19 0.456 2.930 -6.452 1.00 0.34 H new ATOM 0 HE1 PHE A 19 3.851 -0.102 -8.448 1.00 0.40 H new ATOM 0 HE2 PHE A 19 1.908 3.738 -8.299 1.00 0.38 H new ATOM 0 HZ PHE A 19 3.580 2.209 -9.325 1.00 0.40 H new ATOM 312 N TYR A 20 -0.218 1.747 -2.299 1.00 0.38 N ATOM 313 CA TYR A 20 -1.384 2.028 -1.485 1.00 0.40 C ATOM 314 C TYR A 20 -2.175 3.113 -2.203 1.00 0.38 C ATOM 315 O TYR A 20 -1.600 3.976 -2.868 1.00 0.45 O ATOM 316 CB TYR A 20 -1.001 2.473 -0.061 1.00 0.49 C ATOM 317 CG TYR A 20 -0.391 3.861 0.085 1.00 0.49 C ATOM 318 CD1 TYR A 20 0.835 4.165 -0.530 1.00 0.50 C ATOM 319 CD2 TYR A 20 -1.013 4.835 0.891 1.00 0.55 C ATOM 320 CE1 TYR A 20 1.387 5.450 -0.422 1.00 0.55 C ATOM 321 CE2 TYR A 20 -0.428 6.107 1.040 1.00 0.60 C ATOM 322 CZ TYR A 20 0.727 6.442 0.315 1.00 0.61 C ATOM 323 OH TYR A 20 1.361 7.633 0.532 1.00 0.72 O ATOM 0 H TYR A 20 0.377 2.562 -2.446 1.00 0.38 H new ATOM 0 HA TYR A 20 -1.981 1.124 -1.363 1.00 0.40 H new ATOM 0 HB2 TYR A 20 -1.895 2.428 0.561 1.00 0.49 H new ATOM 0 HB3 TYR A 20 -0.295 1.748 0.343 1.00 0.49 H new ATOM 0 HD1 TYR A 20 1.357 3.403 -1.090 1.00 0.50 H new ATOM 0 HD2 TYR A 20 -1.940 4.606 1.395 1.00 0.55 H new ATOM 0 HE1 TYR A 20 2.324 5.676 -0.909 1.00 0.55 H new ATOM 0 HE2 TYR A 20 -0.869 6.827 1.714 1.00 0.60 H new ATOM 0 HH TYR A 20 0.695 8.331 0.707 1.00 0.72 H new ATOM 333 N PHE A 21 -3.492 3.076 -2.055 1.00 0.37 N ATOM 334 CA PHE A 21 -4.322 4.236 -2.270 1.00 0.39 C ATOM 335 C PHE A 21 -3.981 5.225 -1.162 1.00 0.38 C ATOM 336 O PHE A 21 -4.361 5.020 -0.009 1.00 0.41 O ATOM 337 CB PHE A 21 -5.799 3.847 -2.231 1.00 0.43 C ATOM 338 CG PHE A 21 -6.715 5.039 -2.399 1.00 0.50 C ATOM 339 CD1 PHE A 21 -6.989 5.549 -3.681 1.00 0.81 C ATOM 340 CD2 PHE A 21 -7.333 5.613 -1.273 1.00 0.58 C ATOM 341 CE1 PHE A 21 -7.964 6.548 -3.838 1.00 0.99 C ATOM 342 CE2 PHE A 21 -8.320 6.598 -1.435 1.00 0.65 C ATOM 343 CZ PHE A 21 -8.652 7.050 -2.722 1.00 0.79 C ATOM 0 H PHE A 21 -4.007 2.239 -1.783 1.00 0.37 H new ATOM 0 HA PHE A 21 -4.140 4.681 -3.248 1.00 0.39 H new ATOM 0 HB2 PHE A 21 -6.002 3.123 -3.020 1.00 0.43 H new ATOM 0 HB3 PHE A 21 -6.017 3.355 -1.283 1.00 0.43 H new ATOM 0 HD1 PHE A 21 -6.452 5.174 -4.540 1.00 0.81 H new ATOM 0 HD2 PHE A 21 -7.047 5.295 -0.281 1.00 0.58 H new ATOM 0 HE1 PHE A 21 -8.186 6.932 -4.823 1.00 0.99 H new ATOM 0 HE2 PHE A 21 -8.823 7.007 -0.571 1.00 0.65 H new ATOM 0 HZ PHE A 21 -9.435 7.782 -2.853 1.00 0.79 H new ATOM 353 N ASP A 22 -3.245 6.270 -1.520 1.00 0.40 N ATOM 354 CA ASP A 22 -3.017 7.426 -0.688 1.00 0.48 C ATOM 355 C ASP A 22 -4.315 8.216 -0.653 1.00 0.47 C ATOM 356 O ASP A 22 -4.667 8.870 -1.634 1.00 0.51 O ATOM 357 CB ASP A 22 -1.881 8.253 -1.292 1.00 0.54 C ATOM 358 CG ASP A 22 -1.576 9.453 -0.427 1.00 0.68 C ATOM 359 OD1 ASP A 22 -2.394 10.396 -0.482 1.00 1.94 O ATOM 360 OD2 ASP A 22 -0.516 9.413 0.233 1.00 1.41 O ATOM 0 H ASP A 22 -2.780 6.330 -2.426 1.00 0.40 H new ATOM 0 HA ASP A 22 -2.729 7.149 0.326 1.00 0.48 H new ATOM 0 HB2 ASP A 22 -0.989 7.635 -1.393 1.00 0.54 H new ATOM 0 HB3 ASP A 22 -2.157 8.581 -2.294 1.00 0.54 H new ATOM 365 N SER A 23 -5.048 8.116 0.456 1.00 0.59 N ATOM 366 CA SER A 23 -6.347 8.754 0.592 1.00 0.72 C ATOM 367 C SER A 23 -6.239 10.256 0.853 1.00 0.95 C ATOM 368 O SER A 23 -7.269 10.926 0.826 1.00 1.17 O ATOM 369 CB SER A 23 -7.174 8.072 1.689 1.00 0.85 C ATOM 370 OG SER A 23 -8.514 8.520 1.609 1.00 1.03 O ATOM 0 H SER A 23 -4.755 7.591 1.280 1.00 0.59 H new ATOM 0 HA SER A 23 -6.859 8.634 -0.363 1.00 0.72 H new ATOM 0 HB2 SER A 23 -7.133 6.989 1.572 1.00 0.85 H new ATOM 0 HB3 SER A 23 -6.759 8.303 2.670 1.00 0.85 H new ATOM 0 HG SER A 23 -8.531 9.443 1.280 1.00 1.03 H new ATOM 376 N GLU A 24 -5.041 10.785 1.118 1.00 1.00 N ATOM 377 CA GLU A 24 -4.844 12.208 1.293 1.00 1.32 C ATOM 378 C GLU A 24 -4.958 12.862 -0.086 1.00 1.27 C ATOM 379 O GLU A 24 -5.691 13.831 -0.270 1.00 1.55 O ATOM 380 CB GLU A 24 -3.463 12.423 1.922 1.00 1.49 C ATOM 381 CG GLU A 24 -3.438 11.986 3.392 1.00 1.80 C ATOM 382 CD GLU A 24 -2.030 12.074 3.969 1.00 2.99 C ATOM 383 OE1 GLU A 24 -1.448 13.175 3.872 1.00 4.19 O ATOM 384 OE2 GLU A 24 -1.561 11.038 4.490 1.00 3.55 O ATOM 0 H GLU A 24 -4.189 10.232 1.215 1.00 1.00 H new ATOM 0 HA GLU A 24 -5.588 12.656 1.952 1.00 1.32 H new ATOM 0 HB2 GLU A 24 -2.716 11.861 1.362 1.00 1.49 H new ATOM 0 HB3 GLU A 24 -3.190 13.476 1.850 1.00 1.49 H new ATOM 0 HG2 GLU A 24 -4.112 12.616 3.973 1.00 1.80 H new ATOM 0 HG3 GLU A 24 -3.805 10.963 3.476 1.00 1.80 H new ATOM 391 N THR A 25 -4.246 12.300 -1.066 1.00 0.97 N ATOM 392 CA THR A 25 -4.262 12.760 -2.450 1.00 0.91 C ATOM 393 C THR A 25 -5.313 12.033 -3.301 1.00 0.91 C ATOM 394 O THR A 25 -5.601 12.456 -4.419 1.00 1.19 O ATOM 395 CB THR A 25 -2.855 12.645 -3.054 1.00 0.80 C ATOM 396 OG1 THR A 25 -2.317 11.346 -2.938 1.00 0.73 O ATOM 397 CG2 THR A 25 -1.884 13.612 -2.375 1.00 1.19 C ATOM 0 H THR A 25 -3.633 11.499 -0.914 1.00 0.97 H new ATOM 0 HA THR A 25 -4.557 13.809 -2.452 1.00 0.91 H new ATOM 0 HB THR A 25 -2.970 12.890 -4.110 1.00 0.80 H new ATOM 0 HG1 THR A 25 -2.047 11.185 -2.010 1.00 0.73 H new ATOM 0 HG21 THR A 25 -0.895 13.509 -2.823 1.00 1.19 H new ATOM 0 HG22 THR A 25 -2.237 14.635 -2.507 1.00 1.19 H new ATOM 0 HG23 THR A 25 -1.826 13.382 -1.311 1.00 1.19 H new ATOM 405 N GLY A 26 -5.868 10.925 -2.807 1.00 0.75 N ATOM 406 CA GLY A 26 -6.788 10.073 -3.546 1.00 0.79 C ATOM 407 C GLY A 26 -6.081 9.381 -4.714 1.00 0.70 C ATOM 408 O GLY A 26 -6.685 9.162 -5.770 1.00 0.99 O ATOM 0 H GLY A 26 -5.683 10.592 -1.861 1.00 0.75 H new ATOM 0 HA2 GLY A 26 -7.211 9.323 -2.877 1.00 0.79 H new ATOM 0 HA3 GLY A 26 -7.619 10.670 -3.922 1.00 0.79 H new ATOM 412 N LYS A 27 -4.801 9.051 -4.531 1.00 0.51 N ATOM 413 CA LYS A 27 -3.903 8.570 -5.574 1.00 0.60 C ATOM 414 C LYS A 27 -3.408 7.175 -5.226 1.00 0.39 C ATOM 415 O LYS A 27 -2.867 6.974 -4.144 1.00 0.51 O ATOM 416 CB LYS A 27 -2.647 9.441 -5.597 1.00 0.95 C ATOM 417 CG LYS A 27 -2.765 10.814 -6.252 1.00 1.52 C ATOM 418 CD LYS A 27 -1.427 11.595 -6.292 1.00 2.59 C ATOM 419 CE LYS A 27 -0.139 10.904 -5.783 1.00 4.33 C ATOM 420 NZ LYS A 27 -0.159 10.543 -4.345 1.00 5.29 N ATOM 0 H LYS A 27 -4.349 9.115 -3.619 1.00 0.51 H new ATOM 0 HA LYS A 27 -4.444 8.588 -6.520 1.00 0.60 H new ATOM 0 HB2 LYS A 27 -2.316 9.584 -4.568 1.00 0.95 H new ATOM 0 HB3 LYS A 27 -1.861 8.888 -6.111 1.00 0.95 H new ATOM 0 HG2 LYS A 27 -3.136 10.692 -7.270 1.00 1.52 H new ATOM 0 HG3 LYS A 27 -3.505 11.404 -5.711 1.00 1.52 H new ATOM 0 HD2 LYS A 27 -1.253 11.896 -7.325 1.00 2.59 H new ATOM 0 HD3 LYS A 27 -1.562 12.508 -5.712 1.00 2.59 H new ATOM 0 HE2 LYS A 27 0.028 10.000 -6.369 1.00 4.33 H new ATOM 0 HE3 LYS A 27 0.709 11.564 -5.967 1.00 4.33 H new ATOM 0 HZ1 LYS A 27 0.744 10.814 -3.906 1.00 5.29 H new ATOM 0 HZ2 LYS A 27 -0.938 11.044 -3.872 1.00 5.29 H new ATOM 0 HZ3 LYS A 27 -0.297 9.517 -4.247 1.00 5.29 H new ATOM 434 N CYS A 28 -3.426 6.243 -6.174 1.00 0.32 N ATOM 435 CA CYS A 28 -2.570 5.076 -6.052 1.00 0.34 C ATOM 436 C CYS A 28 -1.120 5.545 -6.110 1.00 0.38 C ATOM 437 O CYS A 28 -0.733 6.255 -7.035 1.00 0.51 O ATOM 438 CB CYS A 28 -2.891 4.071 -7.146 1.00 0.39 C ATOM 439 SG CYS A 28 -4.503 3.289 -6.927 1.00 0.40 S ATOM 0 H CYS A 28 -4.008 6.272 -7.011 1.00 0.32 H new ATOM 0 HA CYS A 28 -2.739 4.569 -5.102 1.00 0.34 H new ATOM 0 HB2 CYS A 28 -2.864 4.573 -8.113 1.00 0.39 H new ATOM 0 HB3 CYS A 28 -2.119 3.302 -7.164 1.00 0.39 H new ATOM 444 N THR A 29 -0.352 5.200 -5.081 1.00 0.34 N ATOM 445 CA THR A 29 0.946 5.772 -4.761 1.00 0.40 C ATOM 446 C THR A 29 1.830 4.635 -4.236 1.00 0.38 C ATOM 447 O THR A 29 1.312 3.768 -3.537 1.00 0.37 O ATOM 448 CB THR A 29 0.719 6.839 -3.676 1.00 0.45 C ATOM 449 OG1 THR A 29 -0.208 7.822 -4.109 1.00 0.56 O ATOM 450 CG2 THR A 29 2.006 7.551 -3.267 1.00 0.45 C ATOM 0 H THR A 29 -0.634 4.479 -4.417 1.00 0.34 H new ATOM 0 HA THR A 29 1.429 6.232 -5.623 1.00 0.40 H new ATOM 0 HB THR A 29 0.328 6.298 -2.814 1.00 0.45 H new ATOM 0 HG1 THR A 29 -1.113 7.447 -4.094 1.00 0.56 H new ATOM 0 HG21 THR A 29 1.784 8.292 -2.499 1.00 0.45 H new ATOM 0 HG22 THR A 29 2.715 6.823 -2.874 1.00 0.45 H new ATOM 0 HG23 THR A 29 2.439 8.047 -4.136 1.00 0.45 H new ATOM 458 N PRO A 30 3.130 4.594 -4.564 1.00 0.41 N ATOM 459 CA PRO A 30 4.021 3.543 -4.095 1.00 0.39 C ATOM 460 C PRO A 30 4.362 3.710 -2.607 1.00 0.43 C ATOM 461 O PRO A 30 4.353 4.824 -2.084 1.00 0.50 O ATOM 462 CB PRO A 30 5.266 3.647 -4.979 1.00 0.45 C ATOM 463 CG PRO A 30 5.298 5.127 -5.361 1.00 0.52 C ATOM 464 CD PRO A 30 3.821 5.488 -5.476 1.00 0.48 C ATOM 0 HA PRO A 30 3.558 2.559 -4.171 1.00 0.39 H new ATOM 0 HB2 PRO A 30 6.167 3.350 -4.443 1.00 0.45 H new ATOM 0 HB3 PRO A 30 5.191 3.006 -5.857 1.00 0.45 H new ATOM 0 HG2 PRO A 30 5.802 5.728 -4.604 1.00 0.52 H new ATOM 0 HG3 PRO A 30 5.827 5.289 -6.300 1.00 0.52 H new ATOM 0 HD2 PRO A 30 3.650 6.531 -5.208 1.00 0.48 H new ATOM 0 HD3 PRO A 30 3.464 5.359 -6.498 1.00 0.48 H new ATOM 472 N PHE A 31 4.694 2.609 -1.924 1.00 0.42 N ATOM 473 CA PHE A 31 5.256 2.600 -0.576 1.00 0.47 C ATOM 474 C PHE A 31 6.074 1.318 -0.412 1.00 0.47 C ATOM 475 O PHE A 31 5.868 0.368 -1.162 1.00 0.49 O ATOM 476 CB PHE A 31 4.150 2.715 0.487 1.00 0.46 C ATOM 477 CG PHE A 31 3.437 1.421 0.840 1.00 0.44 C ATOM 478 CD1 PHE A 31 2.438 0.915 -0.008 1.00 0.48 C ATOM 479 CD2 PHE A 31 3.729 0.749 2.043 1.00 0.48 C ATOM 480 CE1 PHE A 31 1.639 -0.163 0.410 1.00 0.54 C ATOM 481 CE2 PHE A 31 2.946 -0.345 2.447 1.00 0.53 C ATOM 482 CZ PHE A 31 1.892 -0.794 1.638 1.00 0.54 C ATOM 0 H PHE A 31 4.574 1.672 -2.309 1.00 0.42 H new ATOM 0 HA PHE A 31 5.905 3.464 -0.434 1.00 0.47 H new ATOM 0 HB2 PHE A 31 4.587 3.127 1.396 1.00 0.46 H new ATOM 0 HB3 PHE A 31 3.408 3.433 0.137 1.00 0.46 H new ATOM 0 HD1 PHE A 31 2.284 1.355 -0.982 1.00 0.48 H new ATOM 0 HD2 PHE A 31 4.556 1.075 2.656 1.00 0.48 H new ATOM 0 HE1 PHE A 31 0.828 -0.507 -0.215 1.00 0.54 H new ATOM 0 HE2 PHE A 31 3.156 -0.842 3.383 1.00 0.53 H new ATOM 0 HZ PHE A 31 1.277 -1.622 1.959 1.00 0.54 H new ATOM 492 N ILE A 32 7.004 1.278 0.544 1.00 0.49 N ATOM 493 CA ILE A 32 7.770 0.069 0.836 1.00 0.50 C ATOM 494 C ILE A 32 7.032 -0.659 1.958 1.00 0.48 C ATOM 495 O ILE A 32 6.826 -0.094 3.030 1.00 0.49 O ATOM 496 CB ILE A 32 9.235 0.407 1.182 1.00 0.55 C ATOM 497 CG1 ILE A 32 10.083 0.661 -0.081 1.00 0.80 C ATOM 498 CG2 ILE A 32 9.917 -0.746 1.940 1.00 0.66 C ATOM 499 CD1 ILE A 32 9.533 1.728 -1.032 1.00 0.68 C ATOM 0 H ILE A 32 7.245 2.076 1.132 1.00 0.49 H new ATOM 0 HA ILE A 32 7.836 -0.585 -0.034 1.00 0.50 H new ATOM 0 HB ILE A 32 9.187 1.305 1.798 1.00 0.55 H new ATOM 0 HG12 ILE A 32 11.086 0.955 0.228 1.00 0.80 H new ATOM 0 HG13 ILE A 32 10.179 -0.276 -0.629 1.00 0.80 H new ATOM 0 HG21 ILE A 32 10.947 -0.473 2.167 1.00 0.66 H new ATOM 0 HG22 ILE A 32 9.380 -0.939 2.868 1.00 0.66 H new ATOM 0 HG23 ILE A 32 9.908 -1.644 1.322 1.00 0.66 H new ATOM 0 HD11 ILE A 32 10.200 1.832 -1.888 1.00 0.68 H new ATOM 0 HD12 ILE A 32 8.543 1.431 -1.378 1.00 0.68 H new ATOM 0 HD13 ILE A 32 9.464 2.681 -0.508 1.00 0.68 H new ATOM 511 N TYR A 33 6.609 -1.897 1.702 1.00 0.52 N ATOM 512 CA TYR A 33 5.800 -2.669 2.631 1.00 0.53 C ATOM 513 C TYR A 33 6.611 -3.184 3.821 1.00 0.94 C ATOM 514 O TYR A 33 6.037 -3.481 4.862 1.00 2.74 O ATOM 515 CB TYR A 33 5.069 -3.779 1.865 1.00 0.57 C ATOM 516 CG TYR A 33 4.456 -4.879 2.711 1.00 0.68 C ATOM 517 CD1 TYR A 33 3.565 -4.558 3.752 1.00 0.76 C ATOM 518 CD2 TYR A 33 4.833 -6.219 2.505 1.00 1.03 C ATOM 519 CE1 TYR A 33 3.028 -5.577 4.556 1.00 0.98 C ATOM 520 CE2 TYR A 33 4.338 -7.227 3.347 1.00 1.28 C ATOM 521 CZ TYR A 33 3.447 -6.903 4.384 1.00 1.16 C ATOM 522 OH TYR A 33 3.096 -7.843 5.305 1.00 1.53 O ATOM 0 H TYR A 33 6.823 -2.392 0.836 1.00 0.52 H new ATOM 0 HA TYR A 33 5.048 -2.017 3.075 1.00 0.53 H new ATOM 0 HB2 TYR A 33 4.278 -3.322 1.270 1.00 0.57 H new ATOM 0 HB3 TYR A 33 5.771 -4.234 1.166 1.00 0.57 H new ATOM 0 HD1 TYR A 33 3.294 -3.528 3.933 1.00 0.76 H new ATOM 0 HD2 TYR A 33 5.504 -6.472 1.698 1.00 1.03 H new ATOM 0 HE1 TYR A 33 2.291 -5.338 5.308 1.00 0.98 H new ATOM 0 HE2 TYR A 33 4.642 -8.252 3.198 1.00 1.28 H new ATOM 0 HH TYR A 33 3.891 -8.347 5.577 1.00 1.53 H new ATOM 532 N GLY A 34 7.930 -3.332 3.696 1.00 0.95 N ATOM 533 CA GLY A 34 8.788 -3.703 4.812 1.00 0.97 C ATOM 534 C GLY A 34 8.768 -5.209 5.030 1.00 1.03 C ATOM 535 O GLY A 34 9.821 -5.835 5.111 1.00 1.42 O ATOM 0 H GLY A 34 8.430 -3.197 2.817 1.00 0.95 H new ATOM 0 HA2 GLY A 34 9.808 -3.372 4.618 1.00 0.97 H new ATOM 0 HA3 GLY A 34 8.455 -3.195 5.717 1.00 0.97 H new ATOM 539 N GLY A 35 7.574 -5.799 5.098 1.00 1.21 N ATOM 540 CA GLY A 35 7.394 -7.243 5.197 1.00 1.42 C ATOM 541 C GLY A 35 6.233 -7.640 6.105 1.00 1.33 C ATOM 542 O GLY A 35 5.601 -8.668 5.863 1.00 1.54 O ATOM 0 H GLY A 35 6.696 -5.279 5.086 1.00 1.21 H new ATOM 0 HA2 GLY A 35 7.224 -7.651 4.201 1.00 1.42 H new ATOM 0 HA3 GLY A 35 8.313 -7.693 5.574 1.00 1.42 H new ATOM 546 N CYS A 36 5.937 -6.848 7.141 1.00 1.43 N ATOM 547 CA CYS A 36 4.862 -7.138 8.085 1.00 1.52 C ATOM 548 C CYS A 36 3.939 -5.920 8.154 1.00 1.76 C ATOM 549 O CYS A 36 4.189 -4.904 7.513 1.00 2.33 O ATOM 550 CB CYS A 36 5.382 -7.532 9.483 1.00 2.03 C ATOM 551 SG CYS A 36 6.958 -6.911 10.127 1.00 2.27 S ATOM 0 H CYS A 36 6.441 -5.985 7.346 1.00 1.43 H new ATOM 0 HA CYS A 36 4.310 -8.007 7.727 1.00 1.52 H new ATOM 0 HB2 CYS A 36 4.613 -7.242 10.199 1.00 2.03 H new ATOM 0 HB3 CYS A 36 5.441 -8.620 9.502 1.00 2.03 H new ATOM 556 N GLY A 37 2.845 -6.026 8.914 1.00 1.75 N ATOM 557 CA GLY A 37 1.814 -5.000 8.947 1.00 2.11 C ATOM 558 C GLY A 37 0.972 -5.067 7.674 1.00 1.68 C ATOM 559 O GLY A 37 0.663 -4.050 7.053 1.00 2.75 O ATOM 0 H GLY A 37 2.655 -6.825 9.519 1.00 1.75 H new ATOM 0 HA2 GLY A 37 1.178 -5.139 9.821 1.00 2.11 H new ATOM 0 HA3 GLY A 37 2.272 -4.015 9.039 1.00 2.11 H new ATOM 563 N GLY A 38 0.603 -6.276 7.254 1.00 1.35 N ATOM 564 CA GLY A 38 -0.283 -6.450 6.117 1.00 2.11 C ATOM 565 C GLY A 38 -1.639 -5.804 6.404 1.00 1.84 C ATOM 566 O GLY A 38 -2.081 -5.750 7.550 1.00 2.00 O ATOM 0 H GLY A 38 0.907 -7.147 7.688 1.00 1.35 H new ATOM 0 HA2 GLY A 38 0.161 -6.002 5.228 1.00 2.11 H new ATOM 0 HA3 GLY A 38 -0.414 -7.512 5.907 1.00 2.11 H new ATOM 570 N ASN A 39 -2.281 -5.285 5.359 1.00 1.62 N ATOM 571 CA ASN A 39 -3.657 -4.807 5.370 1.00 1.43 C ATOM 572 C ASN A 39 -4.155 -4.943 3.932 1.00 1.34 C ATOM 573 O ASN A 39 -3.433 -5.498 3.101 1.00 1.41 O ATOM 574 CB ASN A 39 -3.787 -3.388 5.964 1.00 1.25 C ATOM 575 CG ASN A 39 -3.113 -2.279 5.154 1.00 1.12 C ATOM 576 OD1 ASN A 39 -2.597 -2.511 4.065 1.00 1.42 O ATOM 577 ND2 ASN A 39 -2.923 -1.104 5.755 1.00 0.90 N ATOM 0 H ASN A 39 -1.837 -5.183 4.447 1.00 1.62 H new ATOM 0 HA ASN A 39 -4.287 -5.399 6.035 1.00 1.43 H new ATOM 0 HB2 ASN A 39 -4.846 -3.150 6.066 1.00 1.25 H new ATOM 0 HB3 ASN A 39 -3.363 -3.391 6.968 1.00 1.25 H new ATOM 0 HD21 ASN A 39 -2.346 -0.391 5.310 1.00 0.90 H new ATOM 0 HD22 ASN A 39 -3.355 -0.918 6.660 1.00 0.90 H new ATOM 584 N GLY A 40 -5.360 -4.469 3.631 1.00 1.30 N ATOM 585 CA GLY A 40 -5.912 -4.541 2.292 1.00 1.30 C ATOM 586 C GLY A 40 -5.155 -3.595 1.367 1.00 0.93 C ATOM 587 O GLY A 40 -4.829 -3.953 0.237 1.00 0.85 O ATOM 0 H GLY A 40 -5.977 -4.025 4.311 1.00 1.30 H new ATOM 0 HA2 GLY A 40 -5.845 -5.562 1.916 1.00 1.30 H new ATOM 0 HA3 GLY A 40 -6.969 -4.277 2.310 1.00 1.30 H new ATOM 591 N ASN A 41 -4.880 -2.378 1.843 1.00 0.81 N ATOM 592 CA ASN A 41 -4.284 -1.317 1.041 1.00 0.62 C ATOM 593 C ASN A 41 -2.786 -1.555 0.808 1.00 0.50 C ATOM 594 O ASN A 41 -1.936 -0.837 1.334 1.00 0.52 O ATOM 595 CB ASN A 41 -4.579 0.038 1.698 1.00 0.65 C ATOM 596 CG ASN A 41 -4.480 1.192 0.709 1.00 0.78 C ATOM 597 OD1 ASN A 41 -4.383 0.971 -0.494 1.00 1.72 O ATOM 598 ND2 ASN A 41 -4.532 2.432 1.188 1.00 0.45 N ATOM 0 H ASN A 41 -5.069 -2.103 2.807 1.00 0.81 H new ATOM 0 HA ASN A 41 -4.734 -1.317 0.048 1.00 0.62 H new ATOM 0 HB2 ASN A 41 -5.579 0.019 2.132 1.00 0.65 H new ATOM 0 HB3 ASN A 41 -3.879 0.203 2.517 1.00 0.65 H new ATOM 0 HD21 ASN A 41 -4.491 3.227 0.550 1.00 0.45 H new ATOM 0 HD22 ASN A 41 -4.613 2.588 2.193 1.00 0.45 H new ATOM 605 N ASN A 42 -2.460 -2.604 0.047 1.00 0.50 N ATOM 606 CA ASN A 42 -1.137 -3.220 0.040 1.00 0.44 C ATOM 607 C ASN A 42 -0.924 -3.992 -1.265 1.00 0.51 C ATOM 608 O ASN A 42 -0.730 -5.208 -1.261 1.00 0.95 O ATOM 609 CB ASN A 42 -1.046 -4.136 1.268 1.00 0.63 C ATOM 610 CG ASN A 42 0.382 -4.508 1.630 1.00 0.82 C ATOM 611 OD1 ASN A 42 0.894 -4.028 2.639 1.00 2.05 O ATOM 612 ND2 ASN A 42 1.031 -5.351 0.838 1.00 1.10 N ATOM 0 H ASN A 42 -3.119 -3.053 -0.589 1.00 0.50 H new ATOM 0 HA ASN A 42 -0.351 -2.467 0.093 1.00 0.44 H new ATOM 0 HB2 ASN A 42 -1.513 -3.640 2.119 1.00 0.63 H new ATOM 0 HB3 ASN A 42 -1.615 -5.046 1.078 1.00 0.63 H new ATOM 0 HD21 ASN A 42 1.989 -5.622 1.058 1.00 1.10 H new ATOM 0 HD22 ASN A 42 0.572 -5.728 0.009 1.00 1.10 H new ATOM 619 N PHE A 43 -0.979 -3.285 -2.391 1.00 0.34 N ATOM 620 CA PHE A 43 -1.196 -3.877 -3.707 1.00 0.35 C ATOM 621 C PHE A 43 0.099 -3.929 -4.495 1.00 0.31 C ATOM 622 O PHE A 43 0.876 -2.989 -4.422 1.00 0.36 O ATOM 623 CB PHE A 43 -2.196 -3.009 -4.465 1.00 0.40 C ATOM 624 CG PHE A 43 -3.572 -3.003 -3.842 1.00 0.53 C ATOM 625 CD1 PHE A 43 -4.354 -4.171 -3.863 1.00 0.78 C ATOM 626 CD2 PHE A 43 -4.000 -1.884 -3.104 1.00 0.51 C ATOM 627 CE1 PHE A 43 -5.578 -4.207 -3.178 1.00 0.93 C ATOM 628 CE2 PHE A 43 -5.277 -1.881 -2.525 1.00 0.67 C ATOM 629 CZ PHE A 43 -6.049 -3.055 -2.528 1.00 0.85 C ATOM 0 H PHE A 43 -0.873 -2.271 -2.415 1.00 0.34 H new ATOM 0 HA PHE A 43 -1.571 -4.893 -3.583 1.00 0.35 H new ATOM 0 HB2 PHE A 43 -1.820 -1.987 -4.509 1.00 0.40 H new ATOM 0 HB3 PHE A 43 -2.271 -3.365 -5.492 1.00 0.40 H new ATOM 0 HD1 PHE A 43 -4.013 -5.040 -4.406 1.00 0.78 H new ATOM 0 HD2 PHE A 43 -3.348 -1.031 -2.984 1.00 0.51 H new ATOM 0 HE1 PHE A 43 -6.156 -5.119 -3.151 1.00 0.93 H new ATOM 0 HE2 PHE A 43 -5.666 -0.978 -2.078 1.00 0.67 H new ATOM 0 HZ PHE A 43 -7.007 -3.071 -2.029 1.00 0.85 H new ATOM 639 N GLU A 44 0.355 -4.984 -5.272 1.00 0.39 N ATOM 640 CA GLU A 44 1.590 -5.029 -6.042 1.00 0.40 C ATOM 641 C GLU A 44 1.622 -3.895 -7.075 1.00 0.34 C ATOM 642 O GLU A 44 2.656 -3.254 -7.251 1.00 0.47 O ATOM 643 CB GLU A 44 1.792 -6.417 -6.664 1.00 0.62 C ATOM 644 CG GLU A 44 3.124 -6.517 -7.422 1.00 0.92 C ATOM 645 CD GLU A 44 3.747 -7.895 -7.269 1.00 1.53 C ATOM 646 OE1 GLU A 44 3.286 -8.816 -7.968 1.00 2.65 O ATOM 647 OE2 GLU A 44 4.631 -8.000 -6.385 1.00 2.34 O ATOM 0 H GLU A 44 -0.257 -5.792 -5.381 1.00 0.39 H new ATOM 0 HA GLU A 44 2.435 -4.865 -5.374 1.00 0.40 H new ATOM 0 HB2 GLU A 44 1.763 -7.174 -5.880 1.00 0.62 H new ATOM 0 HB3 GLU A 44 0.969 -6.632 -7.346 1.00 0.62 H new ATOM 0 HG2 GLU A 44 2.960 -6.306 -8.479 1.00 0.92 H new ATOM 0 HG3 GLU A 44 3.814 -5.760 -7.049 1.00 0.92 H new ATOM 654 N THR A 45 0.491 -3.642 -7.744 1.00 0.41 N ATOM 655 CA THR A 45 0.396 -2.689 -8.843 1.00 0.46 C ATOM 656 C THR A 45 -0.571 -1.536 -8.541 1.00 0.37 C ATOM 657 O THR A 45 -1.571 -1.704 -7.836 1.00 0.33 O ATOM 658 CB THR A 45 -0.033 -3.431 -10.121 1.00 0.56 C ATOM 659 OG1 THR A 45 -1.300 -4.040 -9.954 1.00 0.57 O ATOM 660 CG2 THR A 45 0.978 -4.513 -10.511 1.00 0.64 C ATOM 0 H THR A 45 -0.393 -4.103 -7.530 1.00 0.41 H new ATOM 0 HA THR A 45 1.380 -2.240 -8.983 1.00 0.46 H new ATOM 0 HB THR A 45 -0.083 -2.684 -10.913 1.00 0.56 H new ATOM 0 HG1 THR A 45 -1.261 -4.677 -9.210 1.00 0.57 H new ATOM 0 HG21 THR A 45 0.641 -5.015 -11.418 1.00 0.64 H new ATOM 0 HG22 THR A 45 1.951 -4.055 -10.690 1.00 0.64 H new ATOM 0 HG23 THR A 45 1.062 -5.240 -9.703 1.00 0.64 H new ATOM 668 N LEU A 46 -0.312 -0.378 -9.164 1.00 0.36 N ATOM 669 CA LEU A 46 -1.301 0.684 -9.339 1.00 0.32 C ATOM 670 C LEU A 46 -2.580 0.099 -9.920 1.00 0.30 C ATOM 671 O LEU A 46 -3.663 0.403 -9.438 1.00 0.30 O ATOM 672 CB LEU A 46 -0.731 1.824 -10.213 1.00 0.39 C ATOM 673 CG LEU A 46 -1.706 2.505 -11.198 1.00 0.42 C ATOM 674 CD1 LEU A 46 -2.693 3.422 -10.477 1.00 0.44 C ATOM 675 CD2 LEU A 46 -0.931 3.360 -12.201 1.00 0.55 C ATOM 0 H LEU A 46 0.600 -0.154 -9.563 1.00 0.36 H new ATOM 0 HA LEU A 46 -1.541 1.121 -8.370 1.00 0.32 H new ATOM 0 HB2 LEU A 46 -0.328 2.590 -9.550 1.00 0.39 H new ATOM 0 HB3 LEU A 46 0.106 1.426 -10.786 1.00 0.39 H new ATOM 0 HG LEU A 46 -2.253 1.708 -11.702 1.00 0.42 H new ATOM 0 HD11 LEU A 46 -3.361 3.882 -11.205 1.00 0.44 H new ATOM 0 HD12 LEU A 46 -3.278 2.839 -9.765 1.00 0.44 H new ATOM 0 HD13 LEU A 46 -2.145 4.200 -9.946 1.00 0.44 H new ATOM 0 HD21 LEU A 46 -1.629 3.835 -12.890 1.00 0.55 H new ATOM 0 HD22 LEU A 46 -0.369 4.127 -11.668 1.00 0.55 H new ATOM 0 HD23 LEU A 46 -0.241 2.728 -12.761 1.00 0.55 H new ATOM 687 N HIS A 47 -2.452 -0.730 -10.958 1.00 0.34 N ATOM 688 CA HIS A 47 -3.576 -1.430 -11.564 1.00 0.39 C ATOM 689 C HIS A 47 -4.476 -2.045 -10.482 1.00 0.38 C ATOM 690 O HIS A 47 -5.682 -1.805 -10.479 1.00 0.40 O ATOM 691 CB HIS A 47 -3.052 -2.455 -12.586 1.00 0.47 C ATOM 692 CG HIS A 47 -3.773 -3.777 -12.579 1.00 0.60 C ATOM 693 ND1 HIS A 47 -3.317 -4.918 -11.962 1.00 2.01 N ATOM 694 CD2 HIS A 47 -5.061 -4.006 -12.981 1.00 1.27 C ATOM 695 CE1 HIS A 47 -4.308 -5.826 -12.018 1.00 1.74 C ATOM 696 NE2 HIS A 47 -5.391 -5.315 -12.623 1.00 0.79 N ATOM 0 H HIS A 47 -1.556 -0.933 -11.402 1.00 0.34 H new ATOM 0 HA HIS A 47 -4.206 -0.729 -12.111 1.00 0.39 H new ATOM 0 HB2 HIS A 47 -3.125 -2.022 -13.584 1.00 0.47 H new ATOM 0 HB3 HIS A 47 -1.994 -2.633 -12.392 1.00 0.47 H new ATOM 0 HD1 HIS A 47 -2.398 -5.051 -11.540 1.00 2.01 H new ATOM 0 HD2 HIS A 47 -5.706 -3.301 -13.484 1.00 1.27 H new ATOM 0 HE1 HIS A 47 -4.241 -6.831 -11.628 1.00 1.74 H new ATOM 704 N GLN A 48 -3.894 -2.809 -9.555 1.00 0.39 N ATOM 705 CA GLN A 48 -4.664 -3.425 -8.483 1.00 0.43 C ATOM 706 C GLN A 48 -5.247 -2.350 -7.573 1.00 0.39 C ATOM 707 O GLN A 48 -6.452 -2.329 -7.351 1.00 0.49 O ATOM 708 CB GLN A 48 -3.787 -4.377 -7.675 1.00 0.52 C ATOM 709 CG GLN A 48 -3.597 -5.720 -8.379 1.00 1.19 C ATOM 710 CD GLN A 48 -2.367 -6.430 -7.831 1.00 1.56 C ATOM 711 OE1 GLN A 48 -1.300 -5.823 -7.767 1.00 2.38 O ATOM 712 NE2 GLN A 48 -2.487 -7.692 -7.434 1.00 1.72 N ATOM 0 H GLN A 48 -2.895 -3.013 -9.529 1.00 0.39 H new ATOM 0 HA GLN A 48 -5.480 -3.996 -8.925 1.00 0.43 H new ATOM 0 HB2 GLN A 48 -2.814 -3.916 -7.505 1.00 0.52 H new ATOM 0 HB3 GLN A 48 -4.237 -4.542 -6.696 1.00 0.52 H new ATOM 0 HG2 GLN A 48 -4.480 -6.343 -8.235 1.00 1.19 H new ATOM 0 HG3 GLN A 48 -3.488 -5.564 -9.452 1.00 1.19 H new ATOM 0 HE21 GLN A 48 -3.388 -8.164 -7.502 1.00 1.72 H new ATOM 0 HE22 GLN A 48 -1.678 -8.189 -7.061 1.00 1.72 H new ATOM 721 N CYS A 49 -4.401 -1.463 -7.040 1.00 0.33 N ATOM 722 CA CYS A 49 -4.861 -0.411 -6.135 1.00 0.36 C ATOM 723 C CYS A 49 -6.081 0.320 -6.700 1.00 0.41 C ATOM 724 O CYS A 49 -7.094 0.492 -6.022 1.00 0.52 O ATOM 725 CB CYS A 49 -3.711 0.551 -5.824 1.00 0.36 C ATOM 726 SG CYS A 49 -4.238 2.160 -5.199 1.00 0.43 S ATOM 0 H CYS A 49 -3.397 -1.454 -7.220 1.00 0.33 H new ATOM 0 HA CYS A 49 -5.181 -0.871 -5.200 1.00 0.36 H new ATOM 0 HB2 CYS A 49 -3.053 0.087 -5.090 1.00 0.36 H new ATOM 0 HB3 CYS A 49 -3.123 0.701 -6.729 1.00 0.36 H new ATOM 731 N ARG A 50 -5.983 0.710 -7.969 1.00 0.40 N ATOM 732 CA ARG A 50 -7.048 1.320 -8.731 1.00 0.45 C ATOM 733 C ARG A 50 -8.249 0.377 -8.740 1.00 0.51 C ATOM 734 O ARG A 50 -9.291 0.735 -8.206 1.00 0.63 O ATOM 735 CB ARG A 50 -6.515 1.648 -10.136 1.00 0.43 C ATOM 736 CG ARG A 50 -7.555 2.303 -11.053 1.00 0.59 C ATOM 737 CD ARG A 50 -6.970 2.544 -12.452 1.00 1.23 C ATOM 738 NE ARG A 50 -5.963 3.617 -12.463 1.00 1.21 N ATOM 739 CZ ARG A 50 -5.363 4.075 -13.575 1.00 2.26 C ATOM 740 NH1 ARG A 50 -5.635 3.509 -14.757 1.00 3.24 N ATOM 741 NH2 ARG A 50 -4.499 5.095 -13.506 1.00 2.67 N ATOM 0 H ARG A 50 -5.123 0.602 -8.507 1.00 0.40 H new ATOM 0 HA ARG A 50 -7.385 2.257 -8.287 1.00 0.45 H new ATOM 0 HB2 ARG A 50 -5.656 2.312 -10.043 1.00 0.43 H new ATOM 0 HB3 ARG A 50 -6.159 0.730 -10.603 1.00 0.43 H new ATOM 0 HG2 ARG A 50 -8.436 1.665 -11.127 1.00 0.59 H new ATOM 0 HG3 ARG A 50 -7.882 3.249 -10.622 1.00 0.59 H new ATOM 0 HD2 ARG A 50 -6.518 1.622 -12.817 1.00 1.23 H new ATOM 0 HD3 ARG A 50 -7.776 2.799 -13.141 1.00 1.23 H new ATOM 0 HE ARG A 50 -5.704 4.039 -11.571 1.00 1.21 H new ATOM 0 HH11 ARG A 50 -6.295 2.733 -14.811 1.00 3.24 H new ATOM 0 HH12 ARG A 50 -5.182 3.853 -15.604 1.00 3.24 H new ATOM 0 HH21 ARG A 50 -4.293 5.529 -12.606 1.00 2.67 H new ATOM 0 HH22 ARG A 50 -4.047 5.438 -14.353 1.00 2.67 H new ATOM 755 N ALA A 51 -8.091 -0.818 -9.317 1.00 0.49 N ATOM 756 CA ALA A 51 -9.163 -1.792 -9.474 1.00 0.58 C ATOM 757 C ALA A 51 -9.940 -2.029 -8.174 1.00 0.62 C ATOM 758 O ALA A 51 -11.168 -2.060 -8.196 1.00 0.74 O ATOM 759 CB ALA A 51 -8.591 -3.102 -10.030 1.00 0.61 C ATOM 0 H ALA A 51 -7.198 -1.136 -9.693 1.00 0.49 H new ATOM 0 HA ALA A 51 -9.883 -1.385 -10.184 1.00 0.58 H new ATOM 0 HB1 ALA A 51 -9.394 -3.829 -10.147 1.00 0.61 H new ATOM 0 HB2 ALA A 51 -8.128 -2.915 -10.999 1.00 0.61 H new ATOM 0 HB3 ALA A 51 -7.844 -3.494 -9.340 1.00 0.61 H new ATOM 765 N ILE A 52 -9.242 -2.214 -7.049 1.00 0.57 N ATOM 766 CA ILE A 52 -9.897 -2.463 -5.773 1.00 0.63 C ATOM 767 C ILE A 52 -10.492 -1.162 -5.218 1.00 0.74 C ATOM 768 O ILE A 52 -11.679 -1.126 -4.902 1.00 0.88 O ATOM 769 CB ILE A 52 -8.962 -3.171 -4.763 1.00 0.63 C ATOM 770 CG1 ILE A 52 -8.661 -4.640 -5.131 1.00 0.84 C ATOM 771 CG2 ILE A 52 -9.653 -3.215 -3.389 1.00 0.77 C ATOM 772 CD1 ILE A 52 -7.628 -4.856 -6.235 1.00 1.64 C ATOM 0 H ILE A 52 -8.223 -2.195 -7.002 1.00 0.57 H new ATOM 0 HA ILE A 52 -10.720 -3.157 -5.943 1.00 0.63 H new ATOM 0 HB ILE A 52 -8.031 -2.604 -4.765 1.00 0.63 H new ATOM 0 HG12 ILE A 52 -8.318 -5.155 -4.234 1.00 0.84 H new ATOM 0 HG13 ILE A 52 -9.593 -5.116 -5.435 1.00 0.84 H new ATOM 0 HG21 ILE A 52 -9.002 -3.712 -2.670 1.00 0.77 H new ATOM 0 HG22 ILE A 52 -9.857 -2.199 -3.052 1.00 0.77 H new ATOM 0 HG23 ILE A 52 -10.590 -3.765 -3.471 1.00 0.77 H new ATOM 0 HD11 ILE A 52 -7.498 -5.924 -6.408 1.00 1.64 H new ATOM 0 HD12 ILE A 52 -7.971 -4.379 -7.153 1.00 1.64 H new ATOM 0 HD13 ILE A 52 -6.676 -4.419 -5.933 1.00 1.64 H new ATOM 784 N CYS A 53 -9.680 -0.115 -5.018 1.00 0.88 N ATOM 785 CA CYS A 53 -10.149 1.070 -4.301 1.00 1.03 C ATOM 786 C CYS A 53 -10.915 2.012 -5.229 1.00 1.13 C ATOM 787 O CYS A 53 -12.081 2.314 -4.980 1.00 1.36 O ATOM 788 CB CYS A 53 -9.003 1.802 -3.598 1.00 1.08 C ATOM 789 SG CYS A 53 -9.514 3.409 -2.944 1.00 1.63 S ATOM 0 H CYS A 53 -8.713 -0.067 -5.338 1.00 0.88 H new ATOM 0 HA CYS A 53 -10.837 0.726 -3.528 1.00 1.03 H new ATOM 0 HB2 CYS A 53 -8.626 1.184 -2.783 1.00 1.08 H new ATOM 0 HB3 CYS A 53 -8.180 1.942 -4.299 1.00 1.08 H new