USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 403 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 22 CYS SG : rot -114:sc= -4.95! USER MOD Set 1.2: A 30 LYS NZ :NH3+ -111:sc= -7.83 (180deg=-14.6!) USER MOD Set 1.3: A 37 CYS SG : rot -81:sc= -1.79! USER MOD Set 1.4: A 47 CYS SG : rot -63:sc= -1.18 USER MOD Set 2.1: A 44 ASN : amide:sc= -7.93! C(o=-13!,f=-22!) USER MOD Set 2.2: A 46 GLN : amide:sc= -4.97! C(o=-13!,f=-15!) USER MOD Set 3.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 3 LYS NZ :NH3+ -162:sc= -0.0275 (180deg=-0.463) USER MOD Set 4.2: A 4 CYS SG : rot -130:sc= -0.679 USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= -0.0793 (180deg=-0.536) USER MOD Single : A 6 LYS NZ :NH3+ -131:sc= -2.33! (180deg=-3.07!) USER MOD Single : A 10 ASN : amide:sc= -1.96! C(o=-2!,f=-6.3!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc=0.000591 USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.279) USER MOD Single : A 16 CYS SG : rot -140:sc= -2.7! USER MOD Single : A 17 GLN : amide:sc= -2.32! C(o=-2.3!,f=-3.3!) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 21 GLN : amide:sc= -0.154 K(o=-0.15,f=-1.4!) USER MOD Single : A 23 ASN : amide:sc= -4.77! C(o=-4.8!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 95:sc= -1.66! USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= -0.254 (180deg=-1.02) USER MOD Single : A 31 HIS : no HD1:sc= -0.0115 X(o=-0.011,f=0) USER MOD Single : A 34 SER OG : rot -95:sc= 0.583 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 140:sc= -3.61! USER MOD Single : A 52 CYS SG : rot 180:sc= -1.6! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -5.614 -6.447 11.575 1.00 1.00 N ATOM 2 CA ASP A 2 -6.626 -5.537 12.100 1.00 1.00 C ATOM 3 C ASP A 2 -7.459 -4.948 10.965 1.00 1.00 C ATOM 4 O ASP A 2 -7.014 -4.897 9.819 1.00 1.00 O ATOM 5 CB ASP A 2 -5.955 -4.405 12.882 1.00 1.00 C ATOM 6 CG ASP A 2 -5.298 -4.960 14.142 1.00 1.00 C ATOM 7 OD1 ASP A 2 -5.563 -6.104 14.470 1.00 1.00 O ATOM 8 OD2 ASP A 2 -4.539 -4.231 14.759 1.00 1.00 O ATOM 0 HA ASP A 2 -7.283 -6.099 12.764 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -5.208 -3.914 12.258 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.693 -3.649 13.150 1.00 1.00 H new ATOM 13 N LYS A 3 -8.668 -4.505 11.293 1.00 1.00 N ATOM 14 CA LYS A 3 -9.553 -3.922 10.292 1.00 1.00 C ATOM 15 C LYS A 3 -8.926 -2.671 9.687 1.00 1.00 C ATOM 16 O LYS A 3 -9.148 -2.358 8.518 1.00 1.00 O ATOM 17 CB LYS A 3 -10.898 -3.566 10.929 1.00 1.00 C ATOM 18 CG LYS A 3 -10.696 -2.462 11.968 1.00 1.00 C ATOM 19 CD LYS A 3 -12.000 -2.237 12.734 1.00 1.00 C ATOM 20 CE LYS A 3 -11.892 -0.955 13.562 1.00 1.00 C ATOM 21 NZ LYS A 3 -10.662 -1.009 14.402 1.00 1.00 N ATOM 0 H LYS A 3 -9.055 -4.538 12.236 1.00 1.00 H new ATOM 0 HA LYS A 3 -9.709 -4.655 9.500 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -11.599 -3.235 10.163 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -11.334 -4.447 11.400 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -9.900 -2.739 12.659 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -10.386 -1.539 11.478 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -12.835 -2.163 12.037 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -12.203 -3.087 13.385 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -11.859 -0.086 12.904 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -12.773 -0.842 14.194 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -10.735 -0.312 15.170 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -10.560 -1.961 14.807 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -9.831 -0.791 13.815 1.00 1.00 H new ATOM 35 N CYS A 4 -8.142 -1.960 10.491 1.00 1.00 N ATOM 36 CA CYS A 4 -7.489 -0.743 10.024 1.00 1.00 C ATOM 37 C CYS A 4 -6.721 -1.010 8.734 1.00 1.00 C ATOM 38 O CYS A 4 -6.337 -0.080 8.024 1.00 1.00 O ATOM 39 CB CYS A 4 -6.524 -0.226 11.093 1.00 1.00 C ATOM 40 SG CYS A 4 -7.265 -0.442 12.730 1.00 1.00 S ATOM 0 H CYS A 4 -7.945 -2.203 11.462 1.00 1.00 H new ATOM 0 HA CYS A 4 -8.256 0.007 9.831 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.578 -0.765 11.036 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -6.302 0.827 10.919 1.00 1.00 H new ATOM 0 HG CYS A 4 -7.187 0.674 13.392 1.00 1.00 H new ATOM 45 N LYS A 5 -6.500 -2.287 8.435 1.00 1.00 N ATOM 46 CA LYS A 5 -5.778 -2.663 7.224 1.00 1.00 C ATOM 47 C LYS A 5 -6.742 -3.047 6.103 1.00 1.00 C ATOM 48 O LYS A 5 -7.712 -3.771 6.325 1.00 1.00 O ATOM 49 CB LYS A 5 -4.851 -3.846 7.510 1.00 1.00 C ATOM 50 CG LYS A 5 -3.897 -3.492 8.651 1.00 1.00 C ATOM 51 CD LYS A 5 -2.963 -2.366 8.205 1.00 1.00 C ATOM 52 CE LYS A 5 -1.706 -2.370 9.078 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.870 -3.556 8.738 1.00 1.00 N ATOM 0 H LYS A 5 -6.807 -3.072 9.009 1.00 1.00 H new ATOM 0 HA LYS A 5 -5.193 -1.800 6.906 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.439 -4.725 7.775 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.283 -4.100 6.615 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.463 -3.183 9.530 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.316 -4.368 8.938 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.692 -2.498 7.158 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.471 -1.405 8.284 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -1.138 -1.453 8.920 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.982 -2.396 10.132 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.125 -3.356 8.966 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -1.193 -4.377 9.288 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.958 -3.763 7.723 1.00 1.00 H new ATOM 67 N LYS A 6 -6.456 -2.568 4.897 1.00 1.00 N ATOM 68 CA LYS A 6 -7.290 -2.877 3.742 1.00 1.00 C ATOM 69 C LYS A 6 -6.423 -2.954 2.492 1.00 1.00 C ATOM 70 O LYS A 6 -5.709 -2.009 2.162 1.00 1.00 O ATOM 71 CB LYS A 6 -8.374 -1.809 3.563 1.00 1.00 C ATOM 72 CG LYS A 6 -9.360 -1.883 4.733 1.00 1.00 C ATOM 73 CD LYS A 6 -10.607 -1.060 4.405 1.00 1.00 C ATOM 74 CE LYS A 6 -10.277 0.428 4.515 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.693 0.710 5.857 1.00 1.00 N ATOM 0 H LYS A 6 -5.657 -1.967 4.695 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.776 -3.839 3.905 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.920 -0.819 3.518 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.899 -1.963 2.620 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.636 -2.920 4.924 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.891 -1.505 5.642 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.956 -1.293 3.399 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.416 -1.316 5.090 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.573 0.714 3.733 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -11.178 1.023 4.366 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -10.176 1.527 6.281 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.815 -0.121 6.470 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.679 0.921 5.757 1.00 1.00 H new ATOM 89 N VAL A 7 -6.474 -4.094 1.813 1.00 1.00 N ATOM 90 CA VAL A 7 -5.684 -4.288 0.602 1.00 1.00 C ATOM 91 C VAL A 7 -6.353 -3.647 -0.611 1.00 1.00 C ATOM 92 O VAL A 7 -7.560 -3.778 -0.813 1.00 1.00 O ATOM 93 CB VAL A 7 -5.493 -5.784 0.344 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.507 -5.982 -0.810 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.943 -6.450 1.606 1.00 1.00 C ATOM 0 H VAL A 7 -7.050 -4.893 2.078 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.717 -3.808 0.753 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.451 -6.234 0.083 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.371 -7.048 -0.994 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -4.899 -5.506 -1.709 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.548 -5.533 -0.550 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.806 -7.516 1.425 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -3.985 -6.000 1.867 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -5.645 -6.309 2.427 1.00 1.00 H new ATOM 105 N TYR A 8 -5.552 -2.959 -1.421 1.00 1.00 N ATOM 106 CA TYR A 8 -6.068 -2.293 -2.610 1.00 1.00 C ATOM 107 C TYR A 8 -5.568 -2.994 -3.869 1.00 1.00 C ATOM 108 O TYR A 8 -4.625 -2.536 -4.514 1.00 1.00 O ATOM 109 CB TYR A 8 -5.625 -0.828 -2.629 1.00 1.00 C ATOM 110 CG TYR A 8 -6.662 0.017 -1.927 1.00 1.00 C ATOM 111 CD1 TYR A 8 -7.725 0.567 -2.653 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.562 0.248 -0.550 1.00 1.00 C ATOM 113 CE1 TYR A 8 -8.687 1.350 -2.002 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.523 1.030 0.102 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.586 1.581 -0.625 1.00 1.00 C ATOM 116 OH TYR A 8 -9.534 2.351 0.017 1.00 1.00 O ATOM 0 H TYR A 8 -4.548 -2.849 -1.275 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.157 -2.338 -2.585 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.659 -0.722 -2.136 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.497 -0.488 -3.657 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -7.803 0.388 -3.715 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -5.743 -0.178 0.010 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -9.506 1.775 -2.562 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.445 1.208 1.164 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.316 2.411 0.971 1.00 1.00 H new ATOM 126 N GLU A 9 -6.206 -4.110 -4.211 1.00 1.00 N ATOM 127 CA GLU A 9 -5.841 -4.849 -5.413 1.00 1.00 C ATOM 128 C GLU A 9 -6.082 -3.998 -6.653 1.00 1.00 C ATOM 129 O GLU A 9 -6.897 -3.078 -6.638 1.00 1.00 O ATOM 130 CB GLU A 9 -6.660 -6.137 -5.505 1.00 1.00 C ATOM 131 CG GLU A 9 -6.417 -6.980 -4.252 1.00 1.00 C ATOM 132 CD GLU A 9 -4.971 -7.461 -4.217 1.00 1.00 C ATOM 133 OE1 GLU A 9 -4.323 -7.401 -5.247 1.00 1.00 O ATOM 134 OE2 GLU A 9 -4.533 -7.882 -3.158 1.00 1.00 O ATOM 0 H GLU A 9 -6.972 -4.519 -3.677 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.782 -5.100 -5.357 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.720 -5.902 -5.599 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.378 -6.698 -6.396 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.634 -6.392 -3.361 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -7.093 -7.835 -4.243 1.00 1.00 H new ATOM 141 N ASN A 10 -5.371 -4.318 -7.726 1.00 1.00 N ATOM 142 CA ASN A 10 -5.516 -3.576 -8.969 1.00 1.00 C ATOM 143 C ASN A 10 -5.015 -2.153 -8.783 1.00 1.00 C ATOM 144 O ASN A 10 -5.698 -1.193 -9.146 1.00 1.00 O ATOM 145 CB ASN A 10 -6.984 -3.551 -9.402 1.00 1.00 C ATOM 146 CG ASN A 10 -7.625 -4.913 -9.155 1.00 1.00 C ATOM 147 OD1 ASN A 10 -6.941 -5.861 -8.771 1.00 1.00 O ATOM 148 ND2 ASN A 10 -8.906 -5.066 -9.351 1.00 1.00 N ATOM 0 H ASN A 10 -4.694 -5.080 -7.760 1.00 1.00 H new ATOM 0 HA ASN A 10 -4.926 -4.069 -9.742 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.522 -2.781 -8.848 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.056 -3.293 -10.459 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.342 -5.973 -9.186 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.471 -4.279 -9.669 1.00 1.00 H new ATOM 155 N TYR A 11 -3.822 -2.014 -8.206 1.00 1.00 N ATOM 156 CA TYR A 11 -3.269 -0.685 -7.981 1.00 1.00 C ATOM 157 C TYR A 11 -1.739 -0.678 -7.895 1.00 1.00 C ATOM 158 O TYR A 11 -1.077 0.001 -8.679 1.00 1.00 O ATOM 159 CB TYR A 11 -3.854 -0.095 -6.692 1.00 1.00 C ATOM 160 CG TYR A 11 -5.053 0.762 -7.033 1.00 1.00 C ATOM 161 CD1 TYR A 11 -4.886 2.125 -7.307 1.00 1.00 C ATOM 162 CD2 TYR A 11 -6.332 0.192 -7.072 1.00 1.00 C ATOM 163 CE1 TYR A 11 -5.998 2.918 -7.621 1.00 1.00 C ATOM 164 CE2 TYR A 11 -7.442 0.985 -7.386 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.275 2.348 -7.660 1.00 1.00 C ATOM 166 OH TYR A 11 -8.370 3.129 -7.967 1.00 1.00 O ATOM 0 H TYR A 11 -3.234 -2.787 -7.893 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.545 -0.078 -8.843 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.146 -0.895 -6.012 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.101 0.502 -6.177 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.900 2.565 -7.276 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -6.462 -0.859 -6.860 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.869 3.969 -7.833 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -8.428 0.545 -7.417 1.00 1.00 H new ATOM 0 HH TYR A 11 -9.180 2.577 -7.952 1.00 1.00 H new ATOM 176 N PRO A 12 -1.162 -1.429 -6.991 1.00 1.00 N ATOM 177 CA PRO A 12 0.311 -1.504 -6.814 1.00 1.00 C ATOM 178 C PRO A 12 0.994 -1.497 -8.178 1.00 1.00 C ATOM 179 O PRO A 12 0.535 -2.162 -9.106 1.00 1.00 O ATOM 180 CB PRO A 12 0.522 -2.849 -6.092 1.00 1.00 C ATOM 181 CG PRO A 12 -0.847 -3.457 -5.941 1.00 1.00 C ATOM 182 CD PRO A 12 -1.840 -2.295 -6.022 1.00 1.00 C ATOM 0 HA PRO A 12 0.728 -0.666 -6.256 1.00 1.00 H new ATOM 0 HB2 PRO A 12 1.178 -3.502 -6.667 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.993 -2.701 -5.120 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.038 -4.188 -6.727 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -0.938 -3.981 -4.990 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.823 -2.614 -6.368 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -1.984 -1.806 -5.059 1.00 1.00 H new ATOM 190 N VAL A 13 2.066 -0.724 -8.311 1.00 1.00 N ATOM 191 CA VAL A 13 2.769 -0.640 -9.588 1.00 1.00 C ATOM 192 C VAL A 13 4.280 -0.649 -9.396 1.00 1.00 C ATOM 193 O VAL A 13 4.778 -0.395 -8.300 1.00 1.00 O ATOM 194 CB VAL A 13 2.371 0.650 -10.302 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.598 1.846 -9.377 1.00 1.00 C ATOM 196 CG2 VAL A 13 3.213 0.816 -11.568 1.00 1.00 C ATOM 0 H VAL A 13 2.463 -0.154 -7.564 1.00 1.00 H new ATOM 0 HA VAL A 13 2.491 -1.510 -10.182 1.00 1.00 H new ATOM 0 HB VAL A 13 1.316 0.599 -10.571 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.312 2.763 -9.892 1.00 1.00 H new ATOM 0 HG12 VAL A 13 1.993 1.731 -8.478 1.00 1.00 H new ATOM 0 HG13 VAL A 13 3.651 1.898 -9.101 1.00 1.00 H new ATOM 0 HG21 VAL A 13 2.928 1.737 -12.076 1.00 1.00 H new ATOM 0 HG22 VAL A 13 4.268 0.862 -11.300 1.00 1.00 H new ATOM 0 HG23 VAL A 13 3.044 -0.032 -12.231 1.00 1.00 H new ATOM 206 N SER A 14 5.007 -0.922 -10.475 1.00 1.00 N ATOM 207 CA SER A 14 6.460 -0.959 -10.405 1.00 1.00 C ATOM 208 C SER A 14 6.955 0.250 -9.622 1.00 1.00 C ATOM 209 O SER A 14 7.964 0.182 -8.920 1.00 1.00 O ATOM 210 CB SER A 14 7.054 -0.946 -11.814 1.00 1.00 C ATOM 211 OG SER A 14 6.500 -2.015 -12.570 1.00 1.00 O ATOM 0 H SER A 14 4.618 -1.118 -11.397 1.00 1.00 H new ATOM 0 HA SER A 14 6.775 -1.873 -9.902 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.843 0.006 -12.301 1.00 1.00 H new ATOM 0 HB3 SER A 14 8.138 -1.045 -11.764 1.00 1.00 H new ATOM 0 HG SER A 14 6.878 -2.007 -13.474 1.00 1.00 H new ATOM 217 N LYS A 15 6.223 1.354 -9.743 1.00 1.00 N ATOM 218 CA LYS A 15 6.595 2.590 -9.065 1.00 1.00 C ATOM 219 C LYS A 15 6.395 2.439 -7.563 1.00 1.00 C ATOM 220 O LYS A 15 7.066 3.097 -6.767 1.00 1.00 O ATOM 221 CB LYS A 15 5.739 3.751 -9.581 1.00 1.00 C ATOM 222 CG LYS A 15 5.869 3.852 -11.102 1.00 1.00 C ATOM 223 CD LYS A 15 7.277 4.332 -11.464 1.00 1.00 C ATOM 224 CE LYS A 15 7.288 4.848 -12.904 1.00 1.00 C ATOM 225 NZ LYS A 15 6.787 3.783 -13.818 1.00 1.00 N ATOM 0 H LYS A 15 5.372 1.417 -10.302 1.00 1.00 H new ATOM 0 HA LYS A 15 7.645 2.800 -9.270 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.696 3.597 -9.305 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.057 4.684 -9.116 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.675 2.882 -11.559 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.125 4.544 -11.496 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.590 5.122 -10.781 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.990 3.515 -11.354 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.663 5.737 -12.988 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.299 5.141 -13.189 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.071 4.001 -14.794 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.190 2.866 -13.537 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 5.750 3.737 -13.762 1.00 1.00 H new ATOM 239 N CYS A 16 5.470 1.565 -7.180 1.00 1.00 N ATOM 240 CA CYS A 16 5.183 1.339 -5.771 1.00 1.00 C ATOM 241 C CYS A 16 6.377 0.678 -5.090 1.00 1.00 C ATOM 242 O CYS A 16 6.512 0.727 -3.868 1.00 1.00 O ATOM 243 CB CYS A 16 3.942 0.456 -5.621 1.00 1.00 C ATOM 244 SG CYS A 16 2.481 1.380 -6.157 1.00 1.00 S ATOM 0 H CYS A 16 4.910 1.005 -7.823 1.00 1.00 H new ATOM 0 HA CYS A 16 4.993 2.301 -5.295 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.052 -0.450 -6.217 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.828 0.143 -4.583 1.00 1.00 H new ATOM 0 HG CYS A 16 1.488 1.124 -5.358 1.00 1.00 H new ATOM 249 N GLN A 17 7.245 0.067 -5.890 1.00 1.00 N ATOM 250 CA GLN A 17 8.433 -0.581 -5.351 1.00 1.00 C ATOM 251 C GLN A 17 9.137 0.357 -4.378 1.00 1.00 C ATOM 252 O GLN A 17 10.064 -0.042 -3.673 1.00 1.00 O ATOM 253 CB GLN A 17 9.387 -0.957 -6.489 1.00 1.00 C ATOM 254 CG GLN A 17 10.002 0.313 -7.076 1.00 1.00 C ATOM 255 CD GLN A 17 10.656 0.004 -8.420 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.113 -0.766 -9.213 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.795 0.563 -8.723 1.00 1.00 N ATOM 0 H GLN A 17 7.149 0.008 -6.904 1.00 1.00 H new ATOM 0 HA GLN A 17 8.134 -1.487 -4.824 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.172 -1.616 -6.118 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.850 -1.505 -7.263 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.232 1.074 -7.203 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.742 0.720 -6.387 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.242 1.200 -8.064 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.239 0.363 -9.619 1.00 1.00 H new ATOM 266 N LEU A 18 8.684 1.606 -4.345 1.00 1.00 N ATOM 267 CA LEU A 18 9.264 2.601 -3.449 1.00 1.00 C ATOM 268 C LEU A 18 8.313 2.887 -2.293 1.00 1.00 C ATOM 269 O LEU A 18 7.263 3.502 -2.480 1.00 1.00 O ATOM 270 CB LEU A 18 9.542 3.899 -4.212 1.00 1.00 C ATOM 271 CG LEU A 18 10.454 3.609 -5.405 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.685 4.899 -6.196 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.796 3.075 -4.901 1.00 1.00 C ATOM 0 H LEU A 18 7.920 1.953 -4.926 1.00 1.00 H new ATOM 0 HA LEU A 18 10.201 2.207 -3.054 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.605 4.338 -4.556 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.012 4.627 -3.551 1.00 1.00 H new ATOM 0 HG LEU A 18 9.984 2.866 -6.050 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.335 4.693 -7.046 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.729 5.282 -6.554 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.155 5.642 -5.552 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.447 2.868 -5.750 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.265 3.819 -4.257 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.633 2.157 -4.336 1.00 1.00 H new ATOM 285 N ALA A 19 8.684 2.436 -1.100 1.00 1.00 N ATOM 286 CA ALA A 19 7.853 2.655 0.078 1.00 1.00 C ATOM 287 C ALA A 19 7.456 4.124 0.184 1.00 1.00 C ATOM 288 O ALA A 19 6.569 4.483 0.956 1.00 1.00 O ATOM 289 CB ALA A 19 8.609 2.233 1.338 1.00 1.00 C ATOM 0 H ALA A 19 9.547 1.921 -0.923 1.00 1.00 H new ATOM 0 HA ALA A 19 6.950 2.052 -0.018 1.00 1.00 H new ATOM 0 HB1 ALA A 19 7.980 2.400 2.213 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.865 1.176 1.272 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.522 2.822 1.429 1.00 1.00 H new ATOM 295 N ASN A 20 8.115 4.967 -0.605 1.00 1.00 N ATOM 296 CA ASN A 20 7.820 6.394 -0.591 1.00 1.00 C ATOM 297 C ASN A 20 6.629 6.688 -1.495 1.00 1.00 C ATOM 298 O ASN A 20 5.678 7.356 -1.092 1.00 1.00 O ATOM 299 CB ASN A 20 9.041 7.187 -1.066 1.00 1.00 C ATOM 300 CG ASN A 20 10.184 7.029 -0.070 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.963 7.069 1.141 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.400 6.851 -0.510 1.00 1.00 N ATOM 0 H ASN A 20 8.850 4.690 -1.256 1.00 1.00 H new ATOM 0 HA ASN A 20 7.576 6.694 0.428 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.353 6.836 -2.049 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.782 8.241 -1.171 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.171 6.745 0.150 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.580 6.818 -1.514 1.00 1.00 H new ATOM 309 N GLN A 21 6.687 6.173 -2.718 1.00 1.00 N ATOM 310 CA GLN A 21 5.600 6.363 -3.672 1.00 1.00 C ATOM 311 C GLN A 21 4.309 5.754 -3.134 1.00 1.00 C ATOM 312 O GLN A 21 3.221 6.290 -3.344 1.00 1.00 O ATOM 313 CB GLN A 21 5.958 5.697 -5.003 1.00 1.00 C ATOM 314 CG GLN A 21 7.160 6.407 -5.626 1.00 1.00 C ATOM 315 CD GLN A 21 6.732 7.751 -6.200 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.584 7.911 -6.617 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.589 8.734 -6.246 1.00 1.00 N ATOM 0 H GLN A 21 7.470 5.624 -3.071 1.00 1.00 H new ATOM 0 HA GLN A 21 5.453 7.432 -3.824 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.188 4.644 -4.844 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.107 5.738 -5.682 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.936 6.554 -4.874 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.591 5.787 -6.412 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.539 8.599 -5.900 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.309 9.637 -6.628 1.00 1.00 H new ATOM 326 N CYS A 22 4.445 4.624 -2.449 1.00 1.00 N ATOM 327 CA CYS A 22 3.289 3.910 -1.913 1.00 1.00 C ATOM 328 C CYS A 22 2.481 4.780 -0.953 1.00 1.00 C ATOM 329 O CYS A 22 1.294 5.020 -1.170 1.00 1.00 O ATOM 330 CB CYS A 22 3.754 2.656 -1.175 1.00 1.00 C ATOM 331 SG CYS A 22 4.504 1.507 -2.357 1.00 1.00 S ATOM 0 H CYS A 22 5.343 4.182 -2.251 1.00 1.00 H new ATOM 0 HA CYS A 22 2.649 3.642 -2.754 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.475 2.922 -0.402 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.910 2.181 -0.674 1.00 1.00 H new ATOM 0 HG CYS A 22 3.775 0.434 -2.442 1.00 1.00 H new ATOM 336 N ASN A 23 3.125 5.231 0.118 1.00 1.00 N ATOM 337 CA ASN A 23 2.437 6.025 1.133 1.00 1.00 C ATOM 338 C ASN A 23 1.968 7.368 0.576 1.00 1.00 C ATOM 339 O ASN A 23 0.854 7.808 0.859 1.00 1.00 O ATOM 340 CB ASN A 23 3.362 6.258 2.328 1.00 1.00 C ATOM 341 CG ASN A 23 4.373 7.353 2.006 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.960 7.361 0.924 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.617 8.282 2.890 1.00 1.00 N ATOM 0 H ASN A 23 4.113 5.063 0.306 1.00 1.00 H new ATOM 0 HA ASN A 23 1.557 5.466 1.451 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.775 6.541 3.202 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.883 5.334 2.579 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.295 9.016 2.685 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.130 8.274 3.786 1.00 1.00 H new ATOM 350 N TYR A 24 2.819 8.017 -0.210 1.00 1.00 N ATOM 351 CA TYR A 24 2.463 9.304 -0.800 1.00 1.00 C ATOM 352 C TYR A 24 1.313 9.147 -1.792 1.00 1.00 C ATOM 353 O TYR A 24 0.292 9.827 -1.687 1.00 1.00 O ATOM 354 CB TYR A 24 3.672 9.900 -1.518 1.00 1.00 C ATOM 355 CG TYR A 24 4.400 10.837 -0.584 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.045 12.191 -0.533 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.431 10.352 0.231 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.720 13.059 0.333 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.105 11.221 1.098 1.00 1.00 C ATOM 360 CZ TYR A 24 5.750 12.574 1.148 1.00 1.00 C ATOM 361 OH TYR A 24 6.415 13.431 2.003 1.00 1.00 O ATOM 0 H TYR A 24 3.750 7.679 -0.452 1.00 1.00 H new ATOM 0 HA TYR A 24 2.146 9.970 0.003 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.341 9.105 -1.847 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.350 10.436 -2.411 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.251 12.565 -1.162 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.706 9.308 0.191 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.446 14.103 0.373 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.899 10.847 1.728 1.00 1.00 H new ATOM 0 HH TYR A 24 7.100 12.934 2.497 1.00 1.00 H new ATOM 371 N ASP A 25 1.489 8.251 -2.755 1.00 1.00 N ATOM 372 CA ASP A 25 0.463 8.016 -3.767 1.00 1.00 C ATOM 373 C ASP A 25 -0.826 7.502 -3.132 1.00 1.00 C ATOM 374 O ASP A 25 -1.922 7.899 -3.529 1.00 1.00 O ATOM 375 CB ASP A 25 0.967 6.998 -4.789 1.00 1.00 C ATOM 376 CG ASP A 25 2.246 7.505 -5.444 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.483 8.701 -5.390 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.972 6.692 -5.991 1.00 1.00 O ATOM 0 H ASP A 25 2.326 7.678 -2.858 1.00 1.00 H new ATOM 0 HA ASP A 25 0.252 8.964 -4.262 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.154 6.042 -4.300 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.204 6.824 -5.548 1.00 1.00 H new ATOM 383 N CYS A 26 -0.693 6.620 -2.148 1.00 1.00 N ATOM 384 CA CYS A 26 -1.861 6.070 -1.473 1.00 1.00 C ATOM 385 C CYS A 26 -2.620 7.174 -0.741 1.00 1.00 C ATOM 386 O CYS A 26 -3.850 7.215 -0.764 1.00 1.00 O ATOM 387 CB CYS A 26 -1.429 4.989 -0.479 1.00 1.00 C ATOM 388 SG CYS A 26 -0.878 3.523 -1.388 1.00 1.00 S ATOM 0 H CYS A 26 0.202 6.274 -1.803 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.520 5.627 -2.220 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.624 5.362 0.154 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.259 4.732 0.179 1.00 1.00 H new ATOM 0 HG CYS A 26 0.413 3.562 -1.533 1.00 1.00 H new ATOM 393 N LYS A 27 -1.879 8.072 -0.101 1.00 1.00 N ATOM 394 CA LYS A 27 -2.495 9.179 0.617 1.00 1.00 C ATOM 395 C LYS A 27 -3.358 10.001 -0.336 1.00 1.00 C ATOM 396 O LYS A 27 -4.485 10.371 -0.011 1.00 1.00 O ATOM 397 CB LYS A 27 -1.411 10.069 1.230 1.00 1.00 C ATOM 398 CG LYS A 27 -0.899 9.434 2.526 1.00 1.00 C ATOM 399 CD LYS A 27 0.471 10.017 2.876 1.00 1.00 C ATOM 400 CE LYS A 27 0.353 11.533 3.046 1.00 1.00 C ATOM 401 NZ LYS A 27 -0.828 11.845 3.901 1.00 1.00 N ATOM 0 H LYS A 27 -0.860 8.055 -0.065 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.123 8.779 1.413 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.589 10.196 0.526 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.813 11.062 1.433 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.603 9.620 3.337 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.826 8.353 2.409 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.846 9.566 3.795 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.189 9.783 2.090 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.260 11.931 3.501 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.248 12.012 2.073 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.659 12.733 4.415 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.673 11.946 3.303 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.977 11.073 4.582 1.00 1.00 H new ATOM 415 N LEU A 28 -2.809 10.283 -1.513 1.00 1.00 N ATOM 416 CA LEU A 28 -3.517 11.070 -2.518 1.00 1.00 C ATOM 417 C LEU A 28 -4.662 10.274 -3.133 1.00 1.00 C ATOM 418 O LEU A 28 -5.736 10.817 -3.396 1.00 1.00 O ATOM 419 CB LEU A 28 -2.549 11.475 -3.632 1.00 1.00 C ATOM 420 CG LEU A 28 -1.397 12.291 -3.042 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.376 12.599 -4.139 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.940 13.605 -2.470 1.00 1.00 C ATOM 0 H LEU A 28 -1.877 9.979 -1.795 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.923 11.954 -2.027 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.161 10.587 -4.130 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -3.073 12.061 -4.387 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.918 11.719 -2.248 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.445 13.180 -3.719 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.012 11.666 -4.547 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.856 13.171 -4.933 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.119 14.186 -2.050 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.420 14.177 -3.264 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.668 13.388 -1.688 1.00 1.00 H new ATOM 434 N ASP A 29 -4.416 8.995 -3.396 1.00 1.00 N ATOM 435 CA ASP A 29 -5.420 8.149 -4.033 1.00 1.00 C ATOM 436 C ASP A 29 -6.195 7.284 -3.038 1.00 1.00 C ATOM 437 O ASP A 29 -7.421 7.365 -2.962 1.00 1.00 O ATOM 438 CB ASP A 29 -4.737 7.230 -5.047 1.00 1.00 C ATOM 439 CG ASP A 29 -4.160 8.052 -6.194 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.518 9.212 -6.303 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.368 7.508 -6.946 1.00 1.00 O ATOM 0 H ASP A 29 -3.537 8.524 -3.180 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.134 8.816 -4.515 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -3.943 6.664 -4.560 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.454 6.505 -5.433 1.00 1.00 H new ATOM 446 N LYS A 30 -5.489 6.421 -2.317 1.00 1.00 N ATOM 447 CA LYS A 30 -6.151 5.508 -1.386 1.00 1.00 C ATOM 448 C LYS A 30 -6.419 6.140 -0.021 1.00 1.00 C ATOM 449 O LYS A 30 -6.904 5.469 0.890 1.00 1.00 O ATOM 450 CB LYS A 30 -5.289 4.258 -1.220 1.00 1.00 C ATOM 451 CG LYS A 30 -5.296 3.471 -2.533 1.00 1.00 C ATOM 452 CD LYS A 30 -4.266 2.340 -2.459 1.00 1.00 C ATOM 453 CE LYS A 30 -4.075 1.735 -3.850 1.00 1.00 C ATOM 454 NZ LYS A 30 -3.322 0.454 -3.736 1.00 1.00 N ATOM 0 H LYS A 30 -4.474 6.332 -2.355 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.123 5.254 -1.808 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.269 4.536 -0.953 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -5.674 3.640 -0.409 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.289 3.061 -2.718 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.065 4.133 -3.367 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.317 2.722 -2.083 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.601 1.574 -1.760 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -5.044 1.559 -4.318 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.534 2.432 -4.490 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -2.374 0.571 -4.148 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.234 0.191 -2.734 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.832 -0.295 -4.247 1.00 1.00 H new ATOM 468 N HIS A 31 -6.124 7.423 0.115 1.00 1.00 N ATOM 469 CA HIS A 31 -6.376 8.119 1.374 1.00 1.00 C ATOM 470 C HIS A 31 -5.733 7.386 2.551 1.00 1.00 C ATOM 471 O HIS A 31 -6.070 7.641 3.708 1.00 1.00 O ATOM 472 CB HIS A 31 -7.883 8.222 1.605 1.00 1.00 C ATOM 473 CG HIS A 31 -8.546 8.762 0.364 1.00 1.00 C ATOM 474 ND1 HIS A 31 -8.522 10.110 0.040 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.256 8.149 -0.639 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.199 10.262 -1.114 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.667 9.098 -1.571 1.00 1.00 N ATOM 0 H HIS A 31 -5.715 8.001 -0.619 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.936 9.114 1.308 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.292 7.242 1.851 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -8.088 8.875 2.453 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.464 7.091 -0.696 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -9.346 11.210 -1.610 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -10.209 8.938 -2.420 1.00 1.00 H new ATOM 485 N ALA A 32 -4.802 6.485 2.254 1.00 1.00 N ATOM 486 CA ALA A 32 -4.113 5.747 3.308 1.00 1.00 C ATOM 487 C ALA A 32 -3.204 6.688 4.088 1.00 1.00 C ATOM 488 O ALA A 32 -2.731 7.687 3.550 1.00 1.00 O ATOM 489 CB ALA A 32 -3.285 4.612 2.702 1.00 1.00 C ATOM 0 H ALA A 32 -4.510 6.250 1.305 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.855 5.322 3.984 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.775 4.068 3.498 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.942 3.931 2.161 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.547 5.027 2.015 1.00 1.00 H new ATOM 495 N ARG A 33 -2.964 6.371 5.357 1.00 1.00 N ATOM 496 CA ARG A 33 -2.118 7.220 6.191 1.00 1.00 C ATOM 497 C ARG A 33 -0.638 6.981 5.908 1.00 1.00 C ATOM 498 O ARG A 33 0.148 7.925 5.836 1.00 1.00 O ATOM 499 CB ARG A 33 -2.391 6.946 7.669 1.00 1.00 C ATOM 500 CG ARG A 33 -3.875 7.175 7.963 1.00 1.00 C ATOM 501 CD ARG A 33 -4.121 8.664 8.216 1.00 1.00 C ATOM 502 NE ARG A 33 -3.272 9.140 9.302 1.00 1.00 N ATOM 503 CZ ARG A 33 -2.951 10.425 9.411 1.00 1.00 C ATOM 504 NH1 ARG A 33 -3.397 11.285 8.537 1.00 1.00 N ATOM 505 NH2 ARG A 33 -2.190 10.827 10.393 1.00 1.00 N ATOM 0 H ARG A 33 -3.337 5.545 5.825 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.357 8.256 5.953 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.114 5.922 7.918 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.781 7.601 8.290 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.480 6.833 7.123 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.179 6.592 8.833 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.916 9.233 7.309 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -5.169 8.829 8.466 1.00 1.00 H new ATOM 0 HE ARG A 33 -2.918 8.475 9.990 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.992 10.971 7.770 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -3.151 12.271 8.621 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -1.842 10.155 11.077 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -1.944 11.813 10.477 1.00 1.00 H new ATOM 519 N SER A 34 -0.262 5.715 5.769 1.00 1.00 N ATOM 520 CA SER A 34 1.137 5.370 5.536 1.00 1.00 C ATOM 521 C SER A 34 1.301 4.477 4.306 1.00 1.00 C ATOM 522 O SER A 34 2.422 4.208 3.873 1.00 1.00 O ATOM 523 CB SER A 34 1.688 4.649 6.760 1.00 1.00 C ATOM 524 OG SER A 34 3.092 4.852 6.834 1.00 1.00 O ATOM 0 H SER A 34 -0.897 4.918 5.813 1.00 1.00 H new ATOM 0 HA SER A 34 1.688 6.294 5.358 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.207 5.023 7.664 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.466 3.584 6.699 1.00 1.00 H new ATOM 0 HG SER A 34 3.554 4.097 6.414 1.00 1.00 H new ATOM 530 N GLY A 35 0.188 4.021 3.747 1.00 1.00 N ATOM 531 CA GLY A 35 0.240 3.155 2.573 1.00 1.00 C ATOM 532 C GLY A 35 1.520 2.324 2.564 1.00 1.00 C ATOM 533 O GLY A 35 2.586 2.813 2.185 1.00 1.00 O ATOM 0 H GLY A 35 -0.752 4.232 4.081 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.627 2.494 2.565 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.188 3.760 1.668 1.00 1.00 H new ATOM 537 N GLU A 36 1.409 1.066 2.977 1.00 1.00 N ATOM 538 CA GLU A 36 2.567 0.179 3.020 1.00 1.00 C ATOM 539 C GLU A 36 2.398 -0.949 2.007 1.00 1.00 C ATOM 540 O GLU A 36 1.348 -1.591 1.948 1.00 1.00 O ATOM 541 CB GLU A 36 2.736 -0.404 4.426 1.00 1.00 C ATOM 542 CG GLU A 36 2.965 0.732 5.425 1.00 1.00 C ATOM 543 CD GLU A 36 4.288 1.430 5.131 1.00 1.00 C ATOM 544 OE1 GLU A 36 5.105 0.842 4.441 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.467 2.541 5.600 1.00 1.00 O ATOM 0 H GLU A 36 0.535 0.639 3.285 1.00 1.00 H new ATOM 0 HA GLU A 36 3.458 0.754 2.768 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.849 -0.974 4.704 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.578 -1.095 4.446 1.00 1.00 H new ATOM 0 HG2 GLU A 36 2.146 1.449 5.366 1.00 1.00 H new ATOM 0 HG3 GLU A 36 2.971 0.337 6.441 1.00 1.00 H new ATOM 552 N CYS A 37 3.433 -1.178 1.206 1.00 1.00 N ATOM 553 CA CYS A 37 3.385 -2.227 0.192 1.00 1.00 C ATOM 554 C CYS A 37 4.315 -3.386 0.546 1.00 1.00 C ATOM 555 O CYS A 37 5.452 -3.180 0.972 1.00 1.00 O ATOM 556 CB CYS A 37 3.793 -1.649 -1.161 1.00 1.00 C ATOM 557 SG CYS A 37 2.449 -0.630 -1.816 1.00 1.00 S ATOM 0 H CYS A 37 4.309 -0.657 1.238 1.00 1.00 H new ATOM 0 HA CYS A 37 2.364 -2.607 0.147 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.698 -1.051 -1.054 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.024 -2.455 -1.857 1.00 1.00 H new ATOM 0 HG CYS A 37 1.556 -1.394 -2.371 1.00 1.00 H new ATOM 562 N PHE A 38 3.822 -4.608 0.353 1.00 1.00 N ATOM 563 CA PHE A 38 4.611 -5.798 0.646 1.00 1.00 C ATOM 564 C PHE A 38 4.591 -6.751 -0.545 1.00 1.00 C ATOM 565 O PHE A 38 3.765 -6.614 -1.446 1.00 1.00 O ATOM 566 CB PHE A 38 4.057 -6.512 1.880 1.00 1.00 C ATOM 567 CG PHE A 38 3.975 -5.540 3.031 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.822 -4.768 3.212 1.00 1.00 C ATOM 569 CD2 PHE A 38 5.050 -5.411 3.918 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.745 -3.865 4.279 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.973 -4.509 4.984 1.00 1.00 C ATOM 572 CZ PHE A 38 3.821 -3.736 5.165 1.00 1.00 C ATOM 0 H PHE A 38 2.885 -4.797 -0.003 1.00 1.00 H new ATOM 0 HA PHE A 38 5.638 -5.490 0.842 1.00 1.00 H new ATOM 0 HB2 PHE A 38 3.070 -6.920 1.664 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.698 -7.352 2.145 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.992 -4.869 2.529 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.939 -6.008 3.779 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.856 -3.268 4.419 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.803 -4.409 5.668 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.762 -3.040 5.988 1.00 1.00 H new ATOM 582 N TYR A 39 5.503 -7.717 -0.539 1.00 1.00 N ATOM 583 CA TYR A 39 5.573 -8.691 -1.622 1.00 1.00 C ATOM 584 C TYR A 39 4.766 -9.937 -1.268 1.00 1.00 C ATOM 585 O TYR A 39 4.913 -10.493 -0.180 1.00 1.00 O ATOM 586 CB TYR A 39 7.029 -9.080 -1.884 1.00 1.00 C ATOM 587 CG TYR A 39 7.837 -7.840 -2.180 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.146 -6.944 -1.151 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.276 -7.585 -3.485 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.895 -5.793 -1.426 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.024 -6.435 -3.761 1.00 1.00 C ATOM 592 CZ TYR A 39 9.334 -5.539 -2.731 1.00 1.00 C ATOM 593 OH TYR A 39 10.071 -4.404 -3.002 1.00 1.00 O ATOM 0 H TYR A 39 6.198 -7.846 0.196 1.00 1.00 H new ATOM 0 HA TYR A 39 5.153 -8.240 -2.521 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.440 -9.596 -1.016 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.086 -9.773 -2.724 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.807 -7.140 -0.144 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.037 -8.277 -4.279 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.134 -5.101 -0.632 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.362 -6.239 -4.768 1.00 1.00 H new ATOM 0 HH TYR A 39 10.296 -4.380 -3.955 1.00 1.00 H new ATOM 603 N ASP A 40 3.916 -10.369 -2.194 1.00 1.00 N ATOM 604 CA ASP A 40 3.089 -11.548 -1.966 1.00 1.00 C ATOM 605 C ASP A 40 3.673 -12.759 -2.685 1.00 1.00 C ATOM 606 O ASP A 40 4.757 -12.685 -3.265 1.00 1.00 O ATOM 607 CB ASP A 40 1.667 -11.293 -2.468 1.00 1.00 C ATOM 608 CG ASP A 40 1.672 -11.127 -3.984 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.741 -11.206 -4.565 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.605 -10.924 -4.541 1.00 1.00 O ATOM 0 H ASP A 40 3.782 -9.924 -3.102 1.00 1.00 H new ATOM 0 HA ASP A 40 3.066 -11.751 -0.895 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.019 -12.123 -2.187 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.261 -10.398 -1.997 1.00 1.00 H new ATOM 615 N GLU A 41 2.949 -13.873 -2.643 1.00 1.00 N ATOM 616 CA GLU A 41 3.406 -15.094 -3.297 1.00 1.00 C ATOM 617 C GLU A 41 3.417 -14.918 -4.811 1.00 1.00 C ATOM 618 O GLU A 41 4.227 -15.526 -5.511 1.00 1.00 O ATOM 619 CB GLU A 41 2.488 -16.260 -2.924 1.00 1.00 C ATOM 620 CG GLU A 41 2.581 -16.525 -1.420 1.00 1.00 C ATOM 621 CD GLU A 41 1.820 -15.449 -0.653 1.00 1.00 C ATOM 622 OE1 GLU A 41 0.993 -14.790 -1.260 1.00 1.00 O ATOM 623 OE2 GLU A 41 2.075 -15.300 0.530 1.00 1.00 O ATOM 0 H GLU A 41 2.051 -13.956 -2.167 1.00 1.00 H new ATOM 0 HA GLU A 41 4.420 -15.307 -2.960 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.459 -16.029 -3.200 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.774 -17.153 -3.479 1.00 1.00 H new ATOM 0 HG2 GLU A 41 2.169 -17.508 -1.189 1.00 1.00 H new ATOM 0 HG3 GLU A 41 3.625 -16.536 -1.108 1.00 1.00 H new ATOM 630 N LYS A 42 2.512 -14.080 -5.310 1.00 1.00 N ATOM 631 CA LYS A 42 2.429 -13.826 -6.744 1.00 1.00 C ATOM 632 C LYS A 42 3.604 -12.969 -7.207 1.00 1.00 C ATOM 633 O LYS A 42 3.667 -12.559 -8.366 1.00 1.00 O ATOM 634 CB LYS A 42 1.119 -13.108 -7.073 1.00 1.00 C ATOM 635 CG LYS A 42 -0.060 -13.916 -6.528 1.00 1.00 C ATOM 636 CD LYS A 42 -1.372 -13.237 -6.926 1.00 1.00 C ATOM 637 CE LYS A 42 -2.544 -13.950 -6.249 1.00 1.00 C ATOM 638 NZ LYS A 42 -3.780 -13.133 -6.404 1.00 1.00 N ATOM 0 H LYS A 42 1.831 -13.569 -4.747 1.00 1.00 H new ATOM 0 HA LYS A 42 2.462 -14.784 -7.263 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.121 -12.109 -6.637 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.021 -12.985 -8.152 1.00 1.00 H new ATOM 0 HG2 LYS A 42 -0.031 -14.932 -6.921 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.008 -13.992 -5.443 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.353 -12.187 -6.633 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.493 -13.264 -8.009 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.689 -14.935 -6.692 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.328 -14.104 -5.192 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -4.577 -13.618 -5.944 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -3.639 -12.202 -5.962 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -3.989 -13.008 -7.415 1.00 1.00 H new ATOM 652 N ARG A 43 4.528 -12.699 -6.292 1.00 1.00 N ATOM 653 CA ARG A 43 5.693 -11.883 -6.614 1.00 1.00 C ATOM 654 C ARG A 43 5.260 -10.474 -7.010 1.00 1.00 C ATOM 655 O ARG A 43 6.024 -9.727 -7.620 1.00 1.00 O ATOM 656 CB ARG A 43 6.484 -12.520 -7.759 1.00 1.00 C ATOM 657 CG ARG A 43 6.616 -14.025 -7.509 1.00 1.00 C ATOM 658 CD ARG A 43 7.223 -14.263 -6.125 1.00 1.00 C ATOM 659 NE ARG A 43 8.196 -13.221 -5.815 1.00 1.00 N ATOM 660 CZ ARG A 43 9.228 -13.461 -5.013 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.388 -14.647 -4.493 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.085 -12.512 -4.748 1.00 1.00 N ATOM 0 H ARG A 43 4.494 -13.030 -5.328 1.00 1.00 H new ATOM 0 HA ARG A 43 6.328 -11.824 -5.730 1.00 1.00 H new ATOM 0 HB2 ARG A 43 5.979 -12.341 -8.708 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.471 -12.064 -7.832 1.00 1.00 H new ATOM 0 HG2 ARG A 43 5.638 -14.502 -7.576 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.245 -14.478 -8.276 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.436 -14.271 -5.371 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.704 -15.241 -6.094 1.00 1.00 H new ATOM 0 HE ARG A 43 8.082 -12.292 -6.221 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.721 -15.390 -4.702 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.180 -14.831 -3.877 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.963 -11.586 -5.157 1.00 1.00 H new ATOM 0 HH22 ARG A 43 10.877 -12.697 -4.132 1.00 1.00 H new ATOM 676 N ASN A 44 4.028 -10.121 -6.655 1.00 1.00 N ATOM 677 CA ASN A 44 3.505 -8.796 -6.962 1.00 1.00 C ATOM 678 C ASN A 44 3.403 -7.961 -5.690 1.00 1.00 C ATOM 679 O ASN A 44 3.258 -8.501 -4.594 1.00 1.00 O ATOM 680 CB ASN A 44 2.122 -8.916 -7.612 1.00 1.00 C ATOM 681 CG ASN A 44 1.047 -8.450 -6.636 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.077 -8.808 -5.458 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.092 -7.665 -7.057 1.00 1.00 N ATOM 0 H ASN A 44 3.378 -10.730 -6.158 1.00 1.00 H new ATOM 0 HA ASN A 44 4.187 -8.304 -7.656 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.085 -8.316 -8.521 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.937 -9.950 -7.904 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.630 -7.348 -6.410 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.068 -7.369 -8.033 1.00 1.00 H new ATOM 690 N LEU A 45 3.486 -6.645 -5.843 1.00 1.00 N ATOM 691 CA LEU A 45 3.408 -5.747 -4.696 1.00 1.00 C ATOM 692 C LEU A 45 1.955 -5.512 -4.293 1.00 1.00 C ATOM 693 O LEU A 45 1.150 -5.022 -5.086 1.00 1.00 O ATOM 694 CB LEU A 45 4.071 -4.410 -5.036 1.00 1.00 C ATOM 695 CG LEU A 45 5.352 -4.663 -5.833 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.099 -3.344 -6.032 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.244 -5.641 -5.065 1.00 1.00 C ATOM 0 H LEU A 45 3.606 -6.178 -6.742 1.00 1.00 H new ATOM 0 HA LEU A 45 3.931 -6.210 -3.859 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.387 -3.790 -5.615 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.301 -3.863 -4.122 1.00 1.00 H new ATOM 0 HG LEU A 45 5.097 -5.086 -6.805 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.012 -3.525 -6.600 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.465 -2.645 -6.577 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.354 -2.920 -5.061 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.157 -5.822 -5.632 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.498 -5.216 -4.094 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.713 -6.582 -4.922 1.00 1.00 H new ATOM 709 N GLN A 46 1.626 -5.864 -3.054 1.00 1.00 N ATOM 710 CA GLN A 46 0.278 -5.650 -2.540 1.00 1.00 C ATOM 711 C GLN A 46 0.221 -4.384 -1.690 1.00 1.00 C ATOM 712 O GLN A 46 0.918 -4.269 -0.682 1.00 1.00 O ATOM 713 CB GLN A 46 -0.158 -6.853 -1.701 1.00 1.00 C ATOM 714 CG GLN A 46 -0.267 -8.087 -2.599 1.00 1.00 C ATOM 715 CD GLN A 46 -1.358 -7.878 -3.643 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.313 -7.139 -3.404 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.274 -8.491 -4.793 1.00 1.00 N ATOM 0 H GLN A 46 2.270 -6.296 -2.391 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.399 -5.534 -3.387 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.562 -7.033 -0.903 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.118 -6.650 -1.225 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.687 -8.274 -3.091 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.493 -8.967 -1.996 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.481 -9.103 -4.988 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.001 -8.358 -5.496 1.00 1.00 H new ATOM 726 N CYS A 47 -0.612 -3.436 -2.106 1.00 1.00 N ATOM 727 CA CYS A 47 -0.748 -2.177 -1.382 1.00 1.00 C ATOM 728 C CYS A 47 -1.707 -2.330 -0.204 1.00 1.00 C ATOM 729 O CYS A 47 -2.924 -2.379 -0.384 1.00 1.00 O ATOM 730 CB CYS A 47 -1.265 -1.088 -2.324 1.00 1.00 C ATOM 731 SG CYS A 47 -0.008 -0.724 -3.573 1.00 1.00 S ATOM 0 H CYS A 47 -1.200 -3.514 -2.936 1.00 1.00 H new ATOM 0 HA CYS A 47 0.233 -1.894 -0.999 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.187 -1.416 -2.805 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.503 -0.187 -1.759 1.00 1.00 H new ATOM 0 HG CYS A 47 1.054 -0.248 -2.994 1.00 1.00 H new ATOM 736 N ILE A 48 -1.151 -2.403 1.001 1.00 1.00 N ATOM 737 CA ILE A 48 -1.968 -2.537 2.201 1.00 1.00 C ATOM 738 C ILE A 48 -2.139 -1.186 2.887 1.00 1.00 C ATOM 739 O ILE A 48 -1.246 -0.723 3.598 1.00 1.00 O ATOM 740 CB ILE A 48 -1.317 -3.523 3.174 1.00 1.00 C ATOM 741 CG1 ILE A 48 -0.976 -4.819 2.434 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.290 -3.831 4.313 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.345 -5.812 3.411 1.00 1.00 C ATOM 0 H ILE A 48 -0.146 -2.372 1.172 1.00 1.00 H new ATOM 0 HA ILE A 48 -2.948 -2.912 1.906 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.406 -3.084 3.581 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -1.877 -5.247 1.994 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.288 -4.612 1.614 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -1.828 -4.533 5.007 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.537 -2.909 4.840 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.200 -4.270 3.905 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.102 -6.735 2.885 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.565 -5.382 3.830 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.048 -6.027 4.216 1.00 1.00 H new ATOM 755 N CYS A 49 -3.290 -0.558 2.671 1.00 1.00 N ATOM 756 CA CYS A 49 -3.562 0.747 3.266 1.00 1.00 C ATOM 757 C CYS A 49 -3.936 0.597 4.738 1.00 1.00 C ATOM 758 O CYS A 49 -4.722 -0.278 5.103 1.00 1.00 O ATOM 759 CB CYS A 49 -4.704 1.433 2.518 1.00 1.00 C ATOM 760 SG CYS A 49 -4.176 1.818 0.828 1.00 1.00 S ATOM 0 H CYS A 49 -4.045 -0.927 2.093 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.660 1.355 3.191 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.580 0.785 2.498 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.995 2.347 3.036 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.154 1.584 0.004 1.00 1.00 H new ATOM 765 N ASP A 50 -3.363 1.452 5.579 1.00 1.00 N ATOM 766 CA ASP A 50 -3.643 1.405 7.013 1.00 1.00 C ATOM 767 C ASP A 50 -4.423 2.634 7.461 1.00 1.00 C ATOM 768 O ASP A 50 -4.186 3.740 6.979 1.00 1.00 O ATOM 769 CB ASP A 50 -2.335 1.345 7.800 1.00 1.00 C ATOM 770 CG ASP A 50 -1.660 2.712 7.771 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.371 3.704 7.807 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.441 2.750 7.721 1.00 1.00 O ATOM 0 H ASP A 50 -2.707 2.181 5.297 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.240 0.513 7.204 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.531 1.046 8.830 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.674 0.592 7.370 1.00 1.00 H new ATOM 777 N TYR A 51 -5.345 2.435 8.400 1.00 1.00 N ATOM 778 CA TYR A 51 -6.138 3.545 8.917 1.00 1.00 C ATOM 779 C TYR A 51 -5.802 3.795 10.382 1.00 1.00 C ATOM 780 O TYR A 51 -6.340 3.136 11.269 1.00 1.00 O ATOM 781 CB TYR A 51 -7.636 3.249 8.795 1.00 1.00 C ATOM 782 CG TYR A 51 -8.066 3.360 7.355 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.552 2.473 6.403 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.982 4.348 6.970 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.955 2.572 5.066 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.385 4.446 5.633 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.871 3.558 4.681 1.00 1.00 C ATOM 788 OH TYR A 51 -9.267 3.654 3.364 1.00 1.00 O ATOM 0 H TYR A 51 -5.559 1.527 8.813 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.899 4.429 8.327 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.849 2.248 9.171 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -8.205 3.948 9.408 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.845 1.712 6.699 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.377 5.034 7.705 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.559 1.887 4.331 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.092 5.206 5.336 1.00 1.00 H new ATOM 0 HH TYR A 51 -9.907 4.390 3.268 1.00 1.00 H new ATOM 798 N CYS A 52 -4.916 4.752 10.628 1.00 1.00 N ATOM 799 CA CYS A 52 -4.572 5.126 11.994 1.00 1.00 C ATOM 800 C CYS A 52 -3.665 4.087 12.653 1.00 1.00 C ATOM 801 O CYS A 52 -2.790 4.431 13.449 1.00 1.00 O ATOM 802 CB CYS A 52 -5.851 5.280 12.816 1.00 1.00 C ATOM 803 SG CYS A 52 -7.141 6.016 11.782 1.00 1.00 S ATOM 0 H CYS A 52 -4.426 5.280 9.906 1.00 1.00 H new ATOM 0 HA CYS A 52 -4.030 6.071 11.958 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -6.177 4.309 13.188 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -5.664 5.908 13.687 1.00 1.00 H new ATOM 0 HG CYS A 52 -8.232 6.147 12.477 1.00 1.00 H new ATOM 808 N GLU A 53 -3.889 2.816 12.334 1.00 1.00 N ATOM 809 CA GLU A 53 -3.104 1.739 12.931 1.00 1.00 C ATOM 810 C GLU A 53 -2.270 1.020 11.875 1.00 1.00 C ATOM 811 O GLU A 53 -2.811 0.396 10.962 1.00 1.00 O ATOM 812 CB GLU A 53 -4.030 0.737 13.623 1.00 1.00 C ATOM 813 CG GLU A 53 -4.840 1.454 14.705 1.00 1.00 C ATOM 814 CD GLU A 53 -3.912 1.954 15.806 1.00 1.00 C ATOM 815 OE1 GLU A 53 -2.799 1.462 15.885 1.00 1.00 O ATOM 816 OE2 GLU A 53 -4.328 2.823 16.556 1.00 1.00 O ATOM 0 H GLU A 53 -4.601 2.507 11.672 1.00 1.00 H new ATOM 0 HA GLU A 53 -2.429 2.179 13.665 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.700 0.281 12.894 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -3.445 -0.069 14.066 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -5.384 2.292 14.268 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -5.583 0.775 15.124 1.00 1.00 H new ATOM 823 N TYR A 54 -0.950 1.111 12.009 1.00 1.00 N ATOM 824 CA TYR A 54 -0.049 0.467 11.061 1.00 1.00 C ATOM 825 C TYR A 54 -0.084 -1.047 11.233 1.00 1.00 C ATOM 826 CB TYR A 54 1.380 0.972 11.271 1.00 1.00 C ATOM 827 CG TYR A 54 1.353 2.456 11.549 1.00 1.00 C ATOM 828 CD1 TYR A 54 1.246 2.920 12.866 1.00 1.00 C ATOM 829 CD2 TYR A 54 1.437 3.367 10.490 1.00 1.00 C ATOM 830 CE1 TYR A 54 1.223 4.297 13.123 1.00 1.00 C ATOM 831 CE2 TYR A 54 1.413 4.744 10.747 1.00 1.00 C ATOM 832 CZ TYR A 54 1.306 5.209 12.062 1.00 1.00 C ATOM 833 OH TYR A 54 1.282 6.565 12.316 1.00 1.00 O ATOM 0 H TYR A 54 -0.484 1.621 12.759 1.00 1.00 H new ATOM 0 HA TYR A 54 -0.377 0.715 10.052 1.00 1.00 H new ATOM 0 HB2 TYR A 54 1.845 0.444 12.103 1.00 1.00 H new ATOM 0 HB3 TYR A 54 1.983 0.768 10.386 1.00 1.00 H new ATOM 0 HD1 TYR A 54 1.181 2.217 13.683 1.00 1.00 H new ATOM 0 HD2 TYR A 54 1.520 3.009 9.475 1.00 1.00 H new ATOM 0 HE1 TYR A 54 1.141 4.656 14.138 1.00 1.00 H new ATOM 0 HE2 TYR A 54 1.477 5.447 9.930 1.00 1.00 H new ATOM 0 HH TYR A 54 1.350 7.057 11.471 1.00 1.00 H new TER 843 TYR A 54