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 44 ASN : amide:sc= -2.41! C(o=-7.5!,f=-11!) USER MOD Set 1.2: A 46 GLN :FLIP amide:sc= -5.14! C(o=-12!,f=-7.5!) USER MOD Set 2.1: A 22 CYS SG : rot 62:sc= -3.5! USER MOD Set 2.2: A 37 CYS SG : rot 124:sc= -0.133 USER MOD Set 2.3: A 47 CYS SG : rot -34:sc= -0.792! USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 30 LYS NZ :NH3+ 160:sc= 1.33 (180deg=0.441) USER MOD Single : A 3 LYS NZ :NH3+ -165:sc=-0.00807 (180deg=-0.266) USER MOD Single : A 4 CYS SG : rot -12:sc= -0.27 USER MOD Single : A 5 LYS NZ :NH3+ -178:sc= -0.919 (180deg=-0.94) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 30:sc= -0.467 USER MOD Single : A 10 ASN : amide:sc= -2.06! C(o=-2.1!,f=-6!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.0339 (180deg=-0.591) USER MOD Single : A 16 CYS SG : rot -129:sc= 0.0535 USER MOD Single : A 17 GLN : amide:sc= -2.54! C(o=-2.5!,f=-4!) USER MOD Single : A 20 ASN : amide:sc=-0.00398 K(o=-0.004,f=-0.66) USER MOD Single : A 21 GLN : amide:sc= -0.115 K(o=-0.11,f=-1!) USER MOD Single : A 23 ASN : amide:sc= -4.68! C(o=-4.7!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 93:sc= -0.554! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -71:sc= 0.253 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -162:sc= -0.0799 (180deg=-0.624) USER MOD Single : A 49 CYS SG : rot 134:sc= -0.643 USER MOD Single : A 51 TYR OH : rot -101:sc= 0.243 USER MOD Single : A 52 CYS SG : rot 180:sc= -7.27! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -8.009 -7.008 11.941 1.00 1.00 N ATOM 2 CA ASP A 2 -7.690 -5.585 11.981 1.00 1.00 C ATOM 3 C ASP A 2 -8.265 -4.872 10.761 1.00 1.00 C ATOM 4 O ASP A 2 -7.622 -4.798 9.714 1.00 1.00 O ATOM 5 CB ASP A 2 -6.173 -5.390 12.021 1.00 1.00 C ATOM 6 CG ASP A 2 -5.520 -6.137 10.865 1.00 1.00 C ATOM 7 OD1 ASP A 2 -6.248 -6.689 10.056 1.00 1.00 O ATOM 8 OD2 ASP A 2 -4.303 -6.148 10.805 1.00 1.00 O ATOM 0 HA ASP A 2 -8.134 -5.158 12.880 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -5.933 -4.328 11.960 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -5.776 -5.753 12.969 1.00 1.00 H new ATOM 13 N LYS A 3 -9.477 -4.348 10.904 1.00 1.00 N ATOM 14 CA LYS A 3 -10.130 -3.649 9.802 1.00 1.00 C ATOM 15 C LYS A 3 -9.269 -2.486 9.321 1.00 1.00 C ATOM 16 O LYS A 3 -9.275 -2.146 8.138 1.00 1.00 O ATOM 17 CB LYS A 3 -11.495 -3.126 10.253 1.00 1.00 C ATOM 18 CG LYS A 3 -12.417 -4.305 10.568 1.00 1.00 C ATOM 19 CD LYS A 3 -13.818 -3.786 10.896 1.00 1.00 C ATOM 20 CE LYS A 3 -14.715 -4.957 11.303 1.00 1.00 C ATOM 21 NZ LYS A 3 -14.938 -5.842 10.125 1.00 1.00 N ATOM 0 H LYS A 3 -10.024 -4.393 11.764 1.00 1.00 H new ATOM 0 HA LYS A 3 -10.264 -4.350 8.978 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -11.381 -2.495 11.134 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -11.935 -2.506 9.472 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -12.460 -4.984 9.717 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -12.022 -4.874 11.410 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -13.767 -3.056 11.704 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -14.240 -3.275 10.030 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -14.251 -5.521 12.113 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -15.669 -4.586 11.679 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -15.734 -6.483 10.318 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -15.156 -5.261 9.291 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -14.080 -6.401 9.943 1.00 1.00 H new ATOM 35 N CYS A 4 -8.531 -1.880 10.246 1.00 1.00 N ATOM 36 CA CYS A 4 -7.669 -0.755 9.903 1.00 1.00 C ATOM 37 C CYS A 4 -6.846 -1.070 8.660 1.00 1.00 C ATOM 38 O CYS A 4 -6.308 -0.170 8.015 1.00 1.00 O ATOM 39 CB CYS A 4 -6.732 -0.442 11.072 1.00 1.00 C ATOM 40 SG CYS A 4 -7.630 -0.623 12.633 1.00 1.00 S ATOM 0 H CYS A 4 -8.512 -2.146 11.230 1.00 1.00 H new ATOM 0 HA CYS A 4 -8.298 0.112 9.698 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.874 -1.114 11.054 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -6.344 0.572 10.979 1.00 1.00 H new ATOM 0 HG CYS A 4 -8.904 -0.721 12.392 1.00 1.00 H new ATOM 45 N LYS A 5 -6.749 -2.355 8.330 1.00 1.00 N ATOM 46 CA LYS A 5 -5.990 -2.777 7.156 1.00 1.00 C ATOM 47 C LYS A 5 -6.911 -3.028 5.965 1.00 1.00 C ATOM 48 O LYS A 5 -7.893 -3.763 6.069 1.00 1.00 O ATOM 49 CB LYS A 5 -5.214 -4.058 7.466 1.00 1.00 C ATOM 50 CG LYS A 5 -4.260 -3.817 8.636 1.00 1.00 C ATOM 51 CD LYS A 5 -3.122 -2.900 8.187 1.00 1.00 C ATOM 52 CE LYS A 5 -1.934 -3.057 9.139 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.794 -2.230 8.652 1.00 1.00 N ATOM 0 H LYS A 5 -7.182 -3.116 8.853 1.00 1.00 H new ATOM 0 HA LYS A 5 -5.297 -1.975 6.901 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.907 -4.863 7.710 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.653 -4.376 6.587 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.797 -3.365 9.470 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.858 -4.765 8.992 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.821 -3.148 7.169 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.459 -1.863 8.176 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -2.217 -2.748 10.145 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.638 -4.104 9.199 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.024 -2.363 9.280 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.541 -2.522 7.686 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -1.069 -1.227 8.649 1.00 1.00 H new ATOM 67 N LYS A 6 -6.576 -2.424 4.830 1.00 1.00 N ATOM 68 CA LYS A 6 -7.366 -2.597 3.617 1.00 1.00 C ATOM 69 C LYS A 6 -6.437 -2.724 2.417 1.00 1.00 C ATOM 70 O LYS A 6 -5.689 -1.801 2.099 1.00 1.00 O ATOM 71 CB LYS A 6 -8.316 -1.409 3.422 1.00 1.00 C ATOM 72 CG LYS A 6 -9.441 -1.482 4.459 1.00 1.00 C ATOM 73 CD LYS A 6 -10.288 -0.212 4.385 1.00 1.00 C ATOM 74 CE LYS A 6 -10.914 -0.099 2.995 1.00 1.00 C ATOM 75 NZ LYS A 6 -12.124 0.768 3.065 1.00 1.00 N ATOM 0 H LYS A 6 -5.766 -1.813 4.725 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.963 -3.504 3.710 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.770 -0.471 3.527 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.733 -1.424 2.415 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -10.063 -2.358 4.275 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -9.021 -1.594 5.459 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -11.068 -0.237 5.146 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -9.671 0.663 4.590 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -10.193 0.320 2.293 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -11.183 -1.088 2.624 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -12.551 0.846 2.120 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -12.813 0.350 3.723 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -11.854 1.714 3.402 1.00 1.00 H new ATOM 89 N VAL A 7 -6.476 -3.881 1.767 1.00 1.00 N ATOM 90 CA VAL A 7 -5.629 -4.123 0.603 1.00 1.00 C ATOM 91 C VAL A 7 -6.264 -3.573 -0.673 1.00 1.00 C ATOM 92 O VAL A 7 -7.431 -3.835 -0.964 1.00 1.00 O ATOM 93 CB VAL A 7 -5.385 -5.623 0.442 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.354 -5.858 -0.663 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.861 -6.196 1.759 1.00 1.00 C ATOM 0 H VAL A 7 -7.080 -4.662 2.023 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.683 -3.607 0.765 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.319 -6.117 0.176 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.181 -6.928 -0.777 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -4.727 -5.449 -1.602 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.419 -5.365 -0.399 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.686 -7.266 1.646 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -3.927 -5.702 2.025 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -5.596 -6.029 2.546 1.00 1.00 H new ATOM 105 N TYR A 8 -5.478 -2.818 -1.435 1.00 1.00 N ATOM 106 CA TYR A 8 -5.966 -2.224 -2.674 1.00 1.00 C ATOM 107 C TYR A 8 -5.237 -2.824 -3.872 1.00 1.00 C ATOM 108 O TYR A 8 -4.256 -2.262 -4.359 1.00 1.00 O ATOM 109 CB TYR A 8 -5.757 -0.709 -2.652 1.00 1.00 C ATOM 110 CG TYR A 8 -6.851 -0.064 -1.833 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.044 0.332 -2.447 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.671 0.134 -0.458 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.059 0.928 -1.687 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.686 0.729 0.301 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.879 1.126 -0.312 1.00 1.00 C ATOM 116 OH TYR A 8 -9.878 1.713 0.436 1.00 1.00 O ATOM 0 H TYR A 8 -4.505 -2.604 -1.217 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.031 -2.437 -2.762 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.782 -0.471 -2.228 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.767 -0.314 -3.668 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.183 0.178 -3.507 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -5.750 -0.172 0.016 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -9.980 1.235 -2.161 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.548 0.882 1.361 1.00 1.00 H new ATOM 0 HH TYR A 8 -10.750 1.503 0.040 1.00 1.00 H new ATOM 126 N GLU A 9 -5.722 -3.970 -4.340 1.00 1.00 N ATOM 127 CA GLU A 9 -5.131 -4.621 -5.503 1.00 1.00 C ATOM 128 C GLU A 9 -5.399 -3.806 -6.761 1.00 1.00 C ATOM 129 O GLU A 9 -6.217 -2.886 -6.755 1.00 1.00 O ATOM 130 CB GLU A 9 -5.709 -6.027 -5.666 1.00 1.00 C ATOM 131 CG GLU A 9 -5.521 -6.807 -4.364 1.00 1.00 C ATOM 132 CD GLU A 9 -6.609 -6.426 -3.366 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.499 -5.683 -3.744 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.535 -6.884 -2.237 1.00 1.00 O ATOM 0 H GLU A 9 -6.517 -4.464 -3.935 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.054 -4.691 -5.351 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -6.768 -5.970 -5.919 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -5.212 -6.543 -6.487 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -5.558 -7.878 -4.563 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -4.539 -6.595 -3.942 1.00 1.00 H new ATOM 141 N ASN A 10 -4.708 -4.154 -7.840 1.00 1.00 N ATOM 142 CA ASN A 10 -4.888 -3.454 -9.101 1.00 1.00 C ATOM 143 C ASN A 10 -4.401 -2.019 -8.970 1.00 1.00 C ATOM 144 O ASN A 10 -4.422 -1.258 -9.938 1.00 1.00 O ATOM 145 CB ASN A 10 -6.365 -3.459 -9.504 1.00 1.00 C ATOM 146 CG ASN A 10 -6.995 -4.805 -9.163 1.00 1.00 C ATOM 147 OD1 ASN A 10 -6.294 -5.737 -8.771 1.00 1.00 O ATOM 148 ND2 ASN A 10 -8.285 -4.961 -9.289 1.00 1.00 N ATOM 0 H ASN A 10 -4.024 -4.910 -7.865 1.00 1.00 H new ATOM 0 HA ASN A 10 -4.308 -3.965 -9.870 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -6.894 -2.659 -8.986 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -6.459 -3.264 -10.572 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -8.715 -5.858 -9.062 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -8.863 -4.186 -9.614 1.00 1.00 H new ATOM 155 N TYR A 11 -3.966 -1.648 -7.766 1.00 1.00 N ATOM 156 CA TYR A 11 -3.484 -0.288 -7.550 1.00 1.00 C ATOM 157 C TYR A 11 -1.964 -0.214 -7.368 1.00 1.00 C ATOM 158 O TYR A 11 -1.369 0.845 -7.560 1.00 1.00 O ATOM 159 CB TYR A 11 -4.176 0.314 -6.323 1.00 1.00 C ATOM 160 CG TYR A 11 -5.418 1.058 -6.762 1.00 1.00 C ATOM 161 CD1 TYR A 11 -5.340 2.415 -7.098 1.00 1.00 C ATOM 162 CD2 TYR A 11 -6.645 0.389 -6.831 1.00 1.00 C ATOM 163 CE1 TYR A 11 -6.492 3.103 -7.503 1.00 1.00 C ATOM 164 CE2 TYR A 11 -7.796 1.077 -7.235 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.719 2.435 -7.571 1.00 1.00 C ATOM 166 OH TYR A 11 -8.853 3.113 -7.971 1.00 1.00 O ATOM 0 H TYR A 11 -3.938 -2.254 -6.946 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.728 0.282 -8.446 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.441 -0.474 -5.618 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.497 0.991 -5.804 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.393 2.931 -7.045 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -6.704 -0.658 -6.573 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -6.432 4.150 -7.763 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -8.743 0.561 -7.288 1.00 1.00 H new ATOM 0 HH TYR A 11 -9.619 2.502 -7.964 1.00 1.00 H new ATOM 176 N PRO A 12 -1.323 -1.304 -7.032 1.00 1.00 N ATOM 177 CA PRO A 12 0.146 -1.349 -6.809 1.00 1.00 C ATOM 178 C PRO A 12 0.868 -1.396 -8.152 1.00 1.00 C ATOM 179 O PRO A 12 0.401 -2.048 -9.085 1.00 1.00 O ATOM 180 CB PRO A 12 0.353 -2.655 -6.017 1.00 1.00 C ATOM 181 CG PRO A 12 -0.767 -3.571 -6.432 1.00 1.00 C ATOM 182 CD PRO A 12 -1.933 -2.666 -6.833 1.00 1.00 C ATOM 0 HA PRO A 12 0.536 -0.480 -6.279 1.00 1.00 H new ATOM 0 HB2 PRO A 12 1.323 -3.098 -6.241 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.328 -2.469 -4.943 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.463 -4.205 -7.264 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.052 -4.233 -5.614 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.411 -3.021 -7.746 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -2.700 -2.645 -6.059 1.00 1.00 H new ATOM 190 N VAL A 13 1.983 -0.684 -8.262 1.00 1.00 N ATOM 191 CA VAL A 13 2.731 -0.661 -9.516 1.00 1.00 C ATOM 192 C VAL A 13 4.228 -0.809 -9.276 1.00 1.00 C ATOM 193 O VAL A 13 4.714 -0.585 -8.167 1.00 1.00 O ATOM 194 CB VAL A 13 2.475 0.662 -10.235 1.00 1.00 C ATOM 195 CG1 VAL A 13 3.158 0.648 -11.604 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.971 0.864 -10.417 1.00 1.00 C ATOM 0 H VAL A 13 2.386 -0.123 -7.512 1.00 1.00 H new ATOM 0 HA VAL A 13 2.393 -1.500 -10.124 1.00 1.00 H new ATOM 0 HB VAL A 13 2.882 1.479 -9.638 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.972 1.594 -12.113 1.00 1.00 H new ATOM 0 HG12 VAL A 13 4.231 0.511 -11.474 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.757 -0.170 -12.202 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.790 1.808 -10.930 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.563 0.045 -11.010 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.486 0.883 -9.441 1.00 1.00 H new ATOM 206 N SER A 14 4.959 -1.165 -10.327 1.00 1.00 N ATOM 207 CA SER A 14 6.404 -1.298 -10.221 1.00 1.00 C ATOM 208 C SER A 14 6.967 -0.080 -9.500 1.00 1.00 C ATOM 209 O SER A 14 8.011 -0.153 -8.850 1.00 1.00 O ATOM 210 CB SER A 14 7.024 -1.412 -11.613 1.00 1.00 C ATOM 211 OG SER A 14 6.433 -2.504 -12.306 1.00 1.00 O ATOM 0 H SER A 14 4.578 -1.364 -11.252 1.00 1.00 H new ATOM 0 HA SER A 14 6.644 -2.199 -9.657 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.869 -0.487 -12.169 1.00 1.00 H new ATOM 0 HB3 SER A 14 8.101 -1.558 -11.532 1.00 1.00 H new ATOM 0 HG SER A 14 6.829 -2.577 -13.200 1.00 1.00 H new ATOM 217 N LYS A 15 6.254 1.038 -9.614 1.00 1.00 N ATOM 218 CA LYS A 15 6.677 2.276 -8.972 1.00 1.00 C ATOM 219 C LYS A 15 6.475 2.176 -7.464 1.00 1.00 C ATOM 220 O LYS A 15 7.172 2.830 -6.689 1.00 1.00 O ATOM 221 CB LYS A 15 5.868 3.456 -9.519 1.00 1.00 C ATOM 222 CG LYS A 15 6.167 3.638 -11.009 1.00 1.00 C ATOM 223 CD LYS A 15 5.455 4.892 -11.523 1.00 1.00 C ATOM 224 CE LYS A 15 5.620 4.990 -13.041 1.00 1.00 C ATOM 225 NZ LYS A 15 4.895 3.864 -13.694 1.00 1.00 N ATOM 0 H LYS A 15 5.385 1.110 -10.143 1.00 1.00 H new ATOM 0 HA LYS A 15 7.734 2.437 -9.185 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.803 3.279 -9.371 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.119 4.366 -8.974 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.242 3.727 -11.167 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.834 2.763 -11.567 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.397 4.854 -11.264 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.869 5.779 -11.044 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.231 5.943 -13.399 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.677 4.958 -13.305 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.684 4.113 -14.681 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 5.488 3.010 -13.672 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.006 3.682 -13.185 1.00 1.00 H new ATOM 239 N CYS A 16 5.515 1.351 -7.058 1.00 1.00 N ATOM 240 CA CYS A 16 5.218 1.182 -5.641 1.00 1.00 C ATOM 241 C CYS A 16 6.394 0.521 -4.931 1.00 1.00 C ATOM 242 O CYS A 16 6.522 0.610 -3.710 1.00 1.00 O ATOM 243 CB CYS A 16 3.957 0.331 -5.467 1.00 1.00 C ATOM 244 SG CYS A 16 2.513 1.282 -6.003 1.00 1.00 S ATOM 0 H CYS A 16 4.934 0.794 -7.684 1.00 1.00 H new ATOM 0 HA CYS A 16 5.048 2.164 -5.199 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.040 -0.586 -6.051 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.845 0.036 -4.424 1.00 1.00 H new ATOM 0 HG CYS A 16 1.603 1.249 -5.075 1.00 1.00 H new ATOM 249 N GLN A 17 7.254 -0.133 -5.705 1.00 1.00 N ATOM 250 CA GLN A 17 8.432 -0.777 -5.137 1.00 1.00 C ATOM 251 C GLN A 17 9.145 0.186 -4.196 1.00 1.00 C ATOM 252 O GLN A 17 10.076 -0.195 -3.487 1.00 1.00 O ATOM 253 CB GLN A 17 9.383 -1.208 -6.257 1.00 1.00 C ATOM 254 CG GLN A 17 9.995 0.031 -6.910 1.00 1.00 C ATOM 255 CD GLN A 17 10.657 -0.347 -8.231 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.136 -1.182 -8.971 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.780 0.223 -8.573 1.00 1.00 N ATOM 0 H GLN A 17 7.159 -0.230 -6.716 1.00 1.00 H new ATOM 0 HA GLN A 17 8.119 -1.658 -4.577 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.170 -1.847 -5.855 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.844 -1.795 -7.000 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.222 0.780 -7.083 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.730 0.479 -6.241 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.209 0.914 -7.958 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.229 -0.023 -9.455 1.00 1.00 H new ATOM 266 N LEU A 18 8.696 1.438 -4.197 1.00 1.00 N ATOM 267 CA LEU A 18 9.285 2.456 -3.334 1.00 1.00 C ATOM 268 C LEU A 18 8.342 2.782 -2.183 1.00 1.00 C ATOM 269 O LEU A 18 7.304 3.414 -2.379 1.00 1.00 O ATOM 270 CB LEU A 18 9.567 3.729 -4.138 1.00 1.00 C ATOM 271 CG LEU A 18 10.438 3.392 -5.348 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.652 4.652 -6.190 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.793 2.865 -4.869 1.00 1.00 C ATOM 0 H LEU A 18 7.930 1.770 -4.783 1.00 1.00 H new ATOM 0 HA LEU A 18 10.221 2.069 -2.931 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.630 4.178 -4.466 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.070 4.464 -3.509 1.00 1.00 H new ATOM 0 HG LEU A 18 9.943 2.631 -5.951 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.273 4.412 -7.053 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.688 5.030 -6.531 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.147 5.413 -5.587 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.415 2.624 -5.731 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.287 3.627 -4.266 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.643 1.968 -4.268 1.00 1.00 H new ATOM 285 N ALA A 19 8.705 2.345 -0.981 1.00 1.00 N ATOM 286 CA ALA A 19 7.881 2.602 0.193 1.00 1.00 C ATOM 287 C ALA A 19 7.477 4.071 0.249 1.00 1.00 C ATOM 288 O ALA A 19 6.593 4.452 1.016 1.00 1.00 O ATOM 289 CB ALA A 19 8.646 2.226 1.463 1.00 1.00 C ATOM 0 H ALA A 19 9.557 1.816 -0.796 1.00 1.00 H new ATOM 0 HA ALA A 19 6.980 1.993 0.124 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.022 2.422 2.335 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.905 1.168 1.432 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.557 2.820 1.528 1.00 1.00 H new ATOM 295 N ASN A 20 8.124 4.888 -0.573 1.00 1.00 N ATOM 296 CA ASN A 20 7.824 6.315 -0.605 1.00 1.00 C ATOM 297 C ASN A 20 6.609 6.570 -1.489 1.00 1.00 C ATOM 298 O ASN A 20 5.681 7.279 -1.100 1.00 1.00 O ATOM 299 CB ASN A 20 9.028 7.093 -1.141 1.00 1.00 C ATOM 300 CG ASN A 20 10.198 6.977 -0.168 1.00 1.00 C ATOM 301 OD1 ASN A 20 10.008 7.070 1.046 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.401 6.778 -0.630 1.00 1.00 N ATOM 0 H ASN A 20 8.854 4.591 -1.221 1.00 1.00 H new ATOM 0 HA ASN A 20 7.606 6.653 0.408 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.317 6.705 -2.118 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.762 8.141 -1.280 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.188 6.699 0.014 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.555 6.701 -1.635 1.00 1.00 H new ATOM 309 N GLN A 21 6.620 5.978 -2.678 1.00 1.00 N ATOM 310 CA GLN A 21 5.508 6.129 -3.609 1.00 1.00 C ATOM 311 C GLN A 21 4.235 5.537 -3.014 1.00 1.00 C ATOM 312 O GLN A 21 3.139 6.058 -3.217 1.00 1.00 O ATOM 313 CB GLN A 21 5.833 5.414 -4.923 1.00 1.00 C ATOM 314 CG GLN A 21 6.992 6.127 -5.623 1.00 1.00 C ATOM 315 CD GLN A 21 6.521 7.468 -6.173 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.359 7.609 -6.557 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.358 8.467 -6.233 1.00 1.00 N ATOM 0 H GLN A 21 7.382 5.392 -3.019 1.00 1.00 H new ATOM 0 HA GLN A 21 5.353 7.191 -3.798 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.097 4.375 -4.727 1.00 1.00 H new ATOM 0 HB3 GLN A 21 4.956 5.404 -5.570 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.813 6.280 -4.922 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.376 5.507 -6.433 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.319 8.347 -5.914 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.051 9.368 -6.599 1.00 1.00 H new ATOM 326 N CYS A 22 4.394 4.434 -2.289 1.00 1.00 N ATOM 327 CA CYS A 22 3.256 3.740 -1.692 1.00 1.00 C ATOM 328 C CYS A 22 2.449 4.657 -0.777 1.00 1.00 C ATOM 329 O CYS A 22 1.253 4.859 -0.985 1.00 1.00 O ATOM 330 CB CYS A 22 3.750 2.540 -0.885 1.00 1.00 C ATOM 331 SG CYS A 22 5.098 1.729 -1.779 1.00 1.00 S ATOM 0 H CYS A 22 5.298 4.001 -2.100 1.00 1.00 H new ATOM 0 HA CYS A 22 2.608 3.411 -2.504 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.094 2.865 0.097 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.933 1.837 -0.721 1.00 1.00 H new ATOM 0 HG CYS A 22 6.093 2.556 -1.908 1.00 1.00 H new ATOM 336 N ASN A 23 3.104 5.192 0.248 1.00 1.00 N ATOM 337 CA ASN A 23 2.421 6.039 1.222 1.00 1.00 C ATOM 338 C ASN A 23 1.950 7.351 0.595 1.00 1.00 C ATOM 339 O ASN A 23 0.841 7.810 0.865 1.00 1.00 O ATOM 340 CB ASN A 23 3.350 6.334 2.398 1.00 1.00 C ATOM 341 CG ASN A 23 4.386 7.382 2.004 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.964 7.307 0.920 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.658 8.357 2.825 1.00 1.00 N ATOM 0 H ASN A 23 4.099 5.056 0.426 1.00 1.00 H new ATOM 0 HA ASN A 23 1.542 5.499 1.574 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.769 6.689 3.249 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.851 5.419 2.713 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.351 9.060 2.570 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.178 8.417 3.723 1.00 1.00 H new ATOM 350 N TYR A 24 2.795 7.951 -0.235 1.00 1.00 N ATOM 351 CA TYR A 24 2.439 9.208 -0.888 1.00 1.00 C ATOM 352 C TYR A 24 1.283 9.003 -1.863 1.00 1.00 C ATOM 353 O TYR A 24 0.278 9.713 -1.807 1.00 1.00 O ATOM 354 CB TYR A 24 3.645 9.762 -1.643 1.00 1.00 C ATOM 355 CG TYR A 24 4.380 10.748 -0.764 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.028 12.102 -0.786 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.412 10.305 0.073 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.709 13.015 0.029 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.092 11.218 0.888 1.00 1.00 C ATOM 360 CZ TYR A 24 5.741 12.572 0.866 1.00 1.00 C ATOM 361 OH TYR A 24 6.411 13.472 1.669 1.00 1.00 O ATOM 0 H TYR A 24 3.721 7.594 -0.471 1.00 1.00 H new ATOM 0 HA TYR A 24 2.130 9.916 -0.119 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.311 8.949 -1.932 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.320 10.250 -2.562 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.232 12.443 -1.431 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.683 9.260 0.090 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.438 14.060 0.012 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.888 10.877 1.534 1.00 1.00 H new ATOM 0 HH TYR A 24 7.096 13.001 2.188 1.00 1.00 H new ATOM 371 N ASP A 25 1.436 8.035 -2.758 1.00 1.00 N ATOM 372 CA ASP A 25 0.401 7.747 -3.747 1.00 1.00 C ATOM 373 C ASP A 25 -0.890 7.288 -3.074 1.00 1.00 C ATOM 374 O ASP A 25 -1.984 7.691 -3.471 1.00 1.00 O ATOM 375 CB ASP A 25 0.889 6.663 -4.707 1.00 1.00 C ATOM 376 CG ASP A 25 2.163 7.120 -5.407 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.460 8.302 -5.342 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.822 6.282 -5.999 1.00 1.00 O ATOM 0 H ASP A 25 2.261 7.438 -2.821 1.00 1.00 H new ATOM 0 HA ASP A 25 0.195 8.664 -4.300 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.077 5.739 -4.160 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.117 6.445 -5.445 1.00 1.00 H new ATOM 383 N CYS A 26 -0.760 6.444 -2.057 1.00 1.00 N ATOM 384 CA CYS A 26 -1.930 5.947 -1.343 1.00 1.00 C ATOM 385 C CYS A 26 -2.670 7.100 -0.669 1.00 1.00 C ATOM 386 O CYS A 26 -3.898 7.166 -0.706 1.00 1.00 O ATOM 387 CB CYS A 26 -1.503 4.919 -0.293 1.00 1.00 C ATOM 388 SG CYS A 26 -0.980 3.396 -1.120 1.00 1.00 S ATOM 0 H CYS A 26 0.133 6.093 -1.711 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.600 5.471 -2.059 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.687 5.317 0.310 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.330 4.712 0.386 1.00 1.00 H new ATOM 0 HG CYS A 26 0.304 3.430 -1.320 1.00 1.00 H new ATOM 393 N LYS A 27 -1.914 8.010 -0.065 1.00 1.00 N ATOM 394 CA LYS A 27 -2.512 9.166 0.589 1.00 1.00 C ATOM 395 C LYS A 27 -3.377 9.936 -0.402 1.00 1.00 C ATOM 396 O LYS A 27 -4.483 10.369 -0.078 1.00 1.00 O ATOM 397 CB LYS A 27 -1.412 10.081 1.135 1.00 1.00 C ATOM 398 CG LYS A 27 -0.888 9.519 2.459 1.00 1.00 C ATOM 399 CD LYS A 27 0.464 10.156 2.786 1.00 1.00 C ATOM 400 CE LYS A 27 0.281 11.660 3.002 1.00 1.00 C ATOM 401 NZ LYS A 27 1.503 12.219 3.649 1.00 1.00 N ATOM 0 H LYS A 27 -0.896 7.970 -0.015 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.136 8.823 1.414 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.598 10.159 0.414 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.803 11.087 1.285 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.600 9.721 3.259 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.784 8.436 2.391 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.887 9.698 3.680 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.168 9.978 1.973 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.101 12.156 2.048 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.592 11.845 3.627 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.381 13.241 3.797 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.655 11.752 4.566 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.327 12.054 3.036 1.00 1.00 H new ATOM 415 N LEU A 28 -2.857 10.102 -1.614 1.00 1.00 N ATOM 416 CA LEU A 28 -3.577 10.815 -2.664 1.00 1.00 C ATOM 417 C LEU A 28 -4.742 9.986 -3.193 1.00 1.00 C ATOM 418 O LEU A 28 -5.772 10.529 -3.592 1.00 1.00 O ATOM 419 CB LEU A 28 -2.628 11.121 -3.825 1.00 1.00 C ATOM 420 CG LEU A 28 -1.468 11.988 -3.328 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.423 12.124 -4.436 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.994 13.376 -2.952 1.00 1.00 C ATOM 0 H LEU A 28 -1.940 9.753 -1.894 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.965 11.739 -2.235 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.245 10.193 -4.249 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -3.166 11.637 -4.621 1.00 1.00 H new ATOM 0 HG LEU A 28 -1.014 11.521 -2.454 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.403 12.741 -4.083 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -0.049 11.137 -4.706 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.878 12.591 -5.310 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.169 13.994 -2.598 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.448 13.842 -3.827 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.740 13.281 -2.163 1.00 1.00 H new ATOM 434 N ASP A 29 -4.558 8.670 -3.229 1.00 1.00 N ATOM 435 CA ASP A 29 -5.583 7.780 -3.767 1.00 1.00 C ATOM 436 C ASP A 29 -6.444 7.132 -2.681 1.00 1.00 C ATOM 437 O ASP A 29 -7.662 7.315 -2.657 1.00 1.00 O ATOM 438 CB ASP A 29 -4.914 6.673 -4.583 1.00 1.00 C ATOM 439 CG ASP A 29 -4.244 7.262 -5.816 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.500 8.418 -6.111 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.481 6.549 -6.449 1.00 1.00 O ATOM 0 H ASP A 29 -3.717 8.199 -2.896 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.239 8.392 -4.387 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.175 6.155 -3.971 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.656 5.932 -4.882 1.00 1.00 H new ATOM 446 N LYS A 30 -5.823 6.335 -1.820 1.00 1.00 N ATOM 447 CA LYS A 30 -6.575 5.618 -0.791 1.00 1.00 C ATOM 448 C LYS A 30 -6.577 6.337 0.556 1.00 1.00 C ATOM 449 O LYS A 30 -7.086 5.807 1.544 1.00 1.00 O ATOM 450 CB LYS A 30 -5.986 4.217 -0.633 1.00 1.00 C ATOM 451 CG LYS A 30 -5.722 3.627 -2.020 1.00 1.00 C ATOM 452 CD LYS A 30 -7.006 3.670 -2.849 1.00 1.00 C ATOM 453 CE LYS A 30 -6.835 2.806 -4.098 1.00 1.00 C ATOM 454 NZ LYS A 30 -8.153 2.636 -4.772 1.00 1.00 N ATOM 0 H LYS A 30 -4.817 6.169 -1.810 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.614 5.567 -1.117 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.060 4.261 -0.060 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.674 3.580 -0.078 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -4.934 4.189 -2.522 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.371 2.599 -1.928 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -7.847 3.309 -2.256 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.234 4.697 -3.133 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.124 3.272 -4.780 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -6.426 1.833 -3.826 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.003 2.356 -5.762 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.700 1.899 -4.283 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.677 3.534 -4.741 1.00 1.00 H new ATOM 468 N HIS A 31 -6.028 7.541 0.595 1.00 1.00 N ATOM 469 CA HIS A 31 -6.010 8.316 1.833 1.00 1.00 C ATOM 470 C HIS A 31 -5.398 7.512 2.979 1.00 1.00 C ATOM 471 O HIS A 31 -5.755 7.707 4.143 1.00 1.00 O ATOM 472 CB HIS A 31 -7.438 8.716 2.203 1.00 1.00 C ATOM 473 CG HIS A 31 -8.112 9.337 1.008 1.00 1.00 C ATOM 474 ND1 HIS A 31 -7.881 10.650 0.626 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.014 8.838 0.098 1.00 1.00 C ATOM 476 CE1 HIS A 31 -8.628 10.894 -0.466 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.337 9.823 -0.830 1.00 1.00 N ATOM 0 H HIS A 31 -5.593 8.002 -0.204 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.400 9.205 1.671 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -7.997 7.841 2.535 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.426 9.421 3.034 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.411 7.834 0.103 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -8.651 11.841 -0.985 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.978 9.744 -1.619 1.00 1.00 H new ATOM 485 N ALA A 32 -4.469 6.620 2.653 1.00 1.00 N ATOM 486 CA ALA A 32 -3.805 5.822 3.678 1.00 1.00 C ATOM 487 C ALA A 32 -2.836 6.695 4.465 1.00 1.00 C ATOM 488 O ALA A 32 -2.281 7.652 3.929 1.00 1.00 O ATOM 489 CB ALA A 32 -3.047 4.659 3.032 1.00 1.00 C ATOM 0 H ALA A 32 -4.161 6.432 1.699 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.558 5.420 4.355 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.555 4.070 3.806 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.747 4.027 2.485 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.298 5.050 2.344 1.00 1.00 H new ATOM 495 N ARG A 33 -2.635 6.366 5.737 1.00 1.00 N ATOM 496 CA ARG A 33 -1.738 7.153 6.578 1.00 1.00 C ATOM 497 C ARG A 33 -0.275 6.853 6.265 1.00 1.00 C ATOM 498 O ARG A 33 0.554 7.760 6.207 1.00 1.00 O ATOM 499 CB ARG A 33 -2.000 6.853 8.054 1.00 1.00 C ATOM 500 CG ARG A 33 -3.409 7.322 8.424 1.00 1.00 C ATOM 501 CD ARG A 33 -3.554 7.348 9.947 1.00 1.00 C ATOM 502 NE ARG A 33 -4.936 7.629 10.318 1.00 1.00 N ATOM 503 CZ ARG A 33 -5.236 8.168 11.495 1.00 1.00 C ATOM 504 NH1 ARG A 33 -4.284 8.455 12.342 1.00 1.00 N ATOM 505 NH2 ARG A 33 -6.480 8.412 11.805 1.00 1.00 N ATOM 0 H ARG A 33 -3.073 5.572 6.204 1.00 1.00 H new ATOM 0 HA ARG A 33 -1.933 8.205 6.370 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.899 5.784 8.243 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.261 7.358 8.676 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -3.593 8.315 8.013 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.152 6.654 7.988 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.246 6.390 10.365 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.895 8.107 10.369 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.686 7.408 9.663 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.312 8.265 12.100 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -4.513 8.869 13.246 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.224 8.189 11.143 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.709 8.826 12.709 1.00 1.00 H new ATOM 519 N SER A 34 0.038 5.574 6.084 1.00 1.00 N ATOM 520 CA SER A 34 1.414 5.172 5.811 1.00 1.00 C ATOM 521 C SER A 34 1.518 4.346 4.530 1.00 1.00 C ATOM 522 O SER A 34 2.617 4.028 4.077 1.00 1.00 O ATOM 523 CB SER A 34 1.940 4.351 6.984 1.00 1.00 C ATOM 524 OG SER A 34 3.357 4.447 7.027 1.00 1.00 O ATOM 0 H SER A 34 -0.633 4.806 6.121 1.00 1.00 H new ATOM 0 HA SER A 34 2.010 6.075 5.679 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.511 4.714 7.918 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.638 3.309 6.878 1.00 1.00 H new ATOM 0 HG SER A 34 3.742 3.946 6.277 1.00 1.00 H new ATOM 530 N GLY A 35 0.377 4.001 3.948 1.00 1.00 N ATOM 531 CA GLY A 35 0.370 3.207 2.725 1.00 1.00 C ATOM 532 C GLY A 35 1.700 2.482 2.535 1.00 1.00 C ATOM 533 O GLY A 35 2.698 3.090 2.145 1.00 1.00 O ATOM 0 H GLY A 35 -0.547 4.255 4.298 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.442 2.481 2.764 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.179 3.854 1.869 1.00 1.00 H new ATOM 537 N GLU A 36 1.705 1.182 2.806 1.00 1.00 N ATOM 538 CA GLU A 36 2.923 0.387 2.677 1.00 1.00 C ATOM 539 C GLU A 36 2.684 -0.781 1.725 1.00 1.00 C ATOM 540 O GLU A 36 1.620 -1.399 1.740 1.00 1.00 O ATOM 541 CB GLU A 36 3.362 -0.139 4.047 1.00 1.00 C ATOM 542 CG GLU A 36 3.651 1.043 4.977 1.00 1.00 C ATOM 543 CD GLU A 36 4.845 1.837 4.458 1.00 1.00 C ATOM 544 OE1 GLU A 36 5.590 1.294 3.659 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.996 2.976 4.867 1.00 1.00 O ATOM 0 H GLU A 36 0.886 0.658 3.114 1.00 1.00 H new ATOM 0 HA GLU A 36 3.713 1.021 2.274 1.00 1.00 H new ATOM 0 HB2 GLU A 36 2.582 -0.769 4.474 1.00 1.00 H new ATOM 0 HB3 GLU A 36 4.252 -0.760 3.942 1.00 1.00 H new ATOM 0 HG2 GLU A 36 2.775 1.688 5.041 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.855 0.682 5.985 1.00 1.00 H new ATOM 552 N CYS A 37 3.678 -1.070 0.891 1.00 1.00 N ATOM 553 CA CYS A 37 3.564 -2.164 -0.068 1.00 1.00 C ATOM 554 C CYS A 37 4.463 -3.338 0.315 1.00 1.00 C ATOM 555 O CYS A 37 5.643 -3.160 0.617 1.00 1.00 O ATOM 556 CB CYS A 37 3.952 -1.668 -1.459 1.00 1.00 C ATOM 557 SG CYS A 37 2.706 -0.499 -2.055 1.00 1.00 S ATOM 0 H CYS A 37 4.565 -0.567 0.859 1.00 1.00 H new ATOM 0 HA CYS A 37 2.530 -2.508 -0.065 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.930 -1.187 -1.425 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.034 -2.510 -2.147 1.00 1.00 H new ATOM 0 HG CYS A 37 3.277 0.630 -2.352 1.00 1.00 H new ATOM 562 N PHE A 38 3.892 -4.540 0.294 1.00 1.00 N ATOM 563 CA PHE A 38 4.643 -5.741 0.640 1.00 1.00 C ATOM 564 C PHE A 38 4.583 -6.749 -0.502 1.00 1.00 C ATOM 565 O PHE A 38 3.743 -6.641 -1.395 1.00 1.00 O ATOM 566 CB PHE A 38 4.071 -6.375 1.910 1.00 1.00 C ATOM 567 CG PHE A 38 4.016 -5.344 3.010 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.875 -4.549 3.164 1.00 1.00 C ATOM 569 CD2 PHE A 38 5.106 -5.182 3.872 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.824 -3.590 4.184 1.00 1.00 C ATOM 571 CE2 PHE A 38 5.055 -4.224 4.892 1.00 1.00 C ATOM 572 CZ PHE A 38 3.913 -3.429 5.048 1.00 1.00 C ATOM 0 H PHE A 38 2.918 -4.707 0.042 1.00 1.00 H new ATOM 0 HA PHE A 38 5.681 -5.459 0.815 1.00 1.00 H new ATOM 0 HB2 PHE A 38 3.073 -6.767 1.715 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.690 -7.218 2.218 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.035 -4.674 2.497 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.986 -5.796 3.751 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.944 -2.975 4.304 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.896 -4.098 5.558 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.873 -2.691 5.836 1.00 1.00 H new ATOM 582 N TYR A 39 5.477 -7.731 -0.468 1.00 1.00 N ATOM 583 CA TYR A 39 5.507 -8.760 -1.500 1.00 1.00 C ATOM 584 C TYR A 39 4.666 -9.960 -1.080 1.00 1.00 C ATOM 585 O TYR A 39 4.905 -10.559 -0.032 1.00 1.00 O ATOM 586 CB TYR A 39 6.949 -9.207 -1.753 1.00 1.00 C ATOM 587 CG TYR A 39 7.804 -8.002 -2.063 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.143 -7.104 -1.044 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.258 -7.782 -3.369 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.935 -5.987 -1.330 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.050 -6.664 -3.655 1.00 1.00 C ATOM 592 CZ TYR A 39 9.389 -5.766 -2.636 1.00 1.00 C ATOM 593 OH TYR A 39 10.170 -4.665 -2.920 1.00 1.00 O ATOM 0 H TYR A 39 6.186 -7.836 0.258 1.00 1.00 H new ATOM 0 HA TYR A 39 5.093 -8.342 -2.417 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.338 -9.727 -0.878 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.982 -9.912 -2.583 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.793 -7.274 -0.037 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.997 -8.475 -4.155 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.196 -5.295 -0.543 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.400 -6.494 -4.663 1.00 1.00 H new ATOM 0 HH TYR A 39 10.399 -4.663 -3.873 1.00 1.00 H new ATOM 603 N ASP A 40 3.681 -10.304 -1.903 1.00 1.00 N ATOM 604 CA ASP A 40 2.810 -11.434 -1.604 1.00 1.00 C ATOM 605 C ASP A 40 3.274 -12.680 -2.350 1.00 1.00 C ATOM 606 O ASP A 40 4.316 -12.672 -3.005 1.00 1.00 O ATOM 607 CB ASP A 40 1.371 -11.105 -2.007 1.00 1.00 C ATOM 608 CG ASP A 40 0.715 -10.243 -0.932 1.00 1.00 C ATOM 609 OD1 ASP A 40 1.428 -9.501 -0.279 1.00 1.00 O ATOM 610 OD2 ASP A 40 -0.492 -10.339 -0.780 1.00 1.00 O ATOM 0 H ASP A 40 3.467 -9.821 -2.775 1.00 1.00 H new ATOM 0 HA ASP A 40 2.853 -11.628 -0.532 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.363 -10.580 -2.962 1.00 1.00 H new ATOM 0 HB3 ASP A 40 0.803 -12.025 -2.144 1.00 1.00 H new ATOM 615 N GLU A 41 2.493 -13.752 -2.246 1.00 1.00 N ATOM 616 CA GLU A 41 2.838 -15.003 -2.912 1.00 1.00 C ATOM 617 C GLU A 41 2.813 -14.826 -4.427 1.00 1.00 C ATOM 618 O GLU A 41 3.532 -15.510 -5.154 1.00 1.00 O ATOM 619 CB GLU A 41 1.850 -16.099 -2.509 1.00 1.00 C ATOM 620 CG GLU A 41 1.960 -16.361 -1.006 1.00 1.00 C ATOM 621 CD GLU A 41 1.290 -15.231 -0.230 1.00 1.00 C ATOM 622 OE1 GLU A 41 0.473 -14.540 -0.815 1.00 1.00 O ATOM 623 OE2 GLU A 41 1.602 -15.076 0.939 1.00 1.00 O ATOM 0 H GLU A 41 1.625 -13.780 -1.712 1.00 1.00 H new ATOM 0 HA GLU A 41 3.844 -15.291 -2.606 1.00 1.00 H new ATOM 0 HB2 GLU A 41 0.834 -15.798 -2.762 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.059 -17.013 -3.064 1.00 1.00 H new ATOM 0 HG2 GLU A 41 1.489 -17.312 -0.759 1.00 1.00 H new ATOM 0 HG3 GLU A 41 3.008 -16.440 -0.718 1.00 1.00 H new ATOM 630 N LYS A 42 1.979 -13.902 -4.895 1.00 1.00 N ATOM 631 CA LYS A 42 1.868 -13.641 -6.326 1.00 1.00 C ATOM 632 C LYS A 42 3.128 -12.959 -6.848 1.00 1.00 C ATOM 633 O LYS A 42 3.219 -12.620 -8.028 1.00 1.00 O ATOM 634 CB LYS A 42 0.657 -12.747 -6.602 1.00 1.00 C ATOM 635 CG LYS A 42 -0.549 -13.258 -5.811 1.00 1.00 C ATOM 636 CD LYS A 42 -0.900 -14.673 -6.276 1.00 1.00 C ATOM 637 CE LYS A 42 -2.305 -15.037 -5.790 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.522 -14.473 -4.428 1.00 1.00 N ATOM 0 H LYS A 42 1.375 -13.326 -4.309 1.00 1.00 H new ATOM 0 HA LYS A 42 1.744 -14.595 -6.839 1.00 1.00 H new ATOM 0 HB2 LYS A 42 0.880 -11.718 -6.320 1.00 1.00 H new ATOM 0 HB3 LYS A 42 0.430 -12.743 -7.668 1.00 1.00 H new ATOM 0 HG2 LYS A 42 -0.324 -13.259 -4.744 1.00 1.00 H new ATOM 0 HG3 LYS A 42 -1.401 -12.594 -5.956 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -0.853 -14.732 -7.363 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -0.173 -15.386 -5.887 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -3.053 -14.646 -6.480 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.425 -16.120 -5.770 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.324 -14.957 -3.976 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -1.666 -14.612 -3.854 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.728 -13.456 -4.502 1.00 1.00 H new ATOM 652 N ARG A 43 4.095 -12.755 -5.959 1.00 1.00 N ATOM 653 CA ARG A 43 5.345 -12.109 -6.340 1.00 1.00 C ATOM 654 C ARG A 43 5.081 -10.684 -6.817 1.00 1.00 C ATOM 655 O ARG A 43 5.933 -10.063 -7.454 1.00 1.00 O ATOM 656 CB ARG A 43 6.036 -12.906 -7.449 1.00 1.00 C ATOM 657 CG ARG A 43 6.158 -14.370 -7.023 1.00 1.00 C ATOM 658 CD ARG A 43 6.401 -15.244 -8.255 1.00 1.00 C ATOM 659 NE ARG A 43 5.317 -15.075 -9.216 1.00 1.00 N ATOM 660 CZ ARG A 43 5.252 -15.817 -10.317 1.00 1.00 C ATOM 661 NH1 ARG A 43 6.164 -16.721 -10.549 1.00 1.00 N ATOM 662 NH2 ARG A 43 4.273 -15.646 -11.163 1.00 1.00 N ATOM 0 H ARG A 43 4.038 -13.025 -4.977 1.00 1.00 H new ATOM 0 HA ARG A 43 5.997 -12.075 -5.467 1.00 1.00 H new ATOM 0 HB2 ARG A 43 5.465 -12.832 -8.375 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.024 -12.491 -7.649 1.00 1.00 H new ATOM 0 HG2 ARG A 43 6.978 -14.486 -6.315 1.00 1.00 H new ATOM 0 HG3 ARG A 43 5.249 -14.688 -6.513 1.00 1.00 H new ATOM 0 HD2 ARG A 43 7.351 -14.977 -8.717 1.00 1.00 H new ATOM 0 HD3 ARG A 43 6.474 -16.290 -7.959 1.00 1.00 H new ATOM 0 HE ARG A 43 4.596 -14.375 -9.040 1.00 1.00 H new ATOM 0 HH11 ARG A 43 6.927 -16.858 -9.886 1.00 1.00 H new ATOM 0 HH12 ARG A 43 6.114 -17.290 -11.394 1.00 1.00 H new ATOM 0 HH21 ARG A 43 3.557 -14.943 -10.979 1.00 1.00 H new ATOM 0 HH22 ARG A 43 4.224 -16.216 -12.008 1.00 1.00 H new ATOM 676 N ASN A 44 3.895 -10.173 -6.504 1.00 1.00 N ATOM 677 CA ASN A 44 3.530 -8.816 -6.892 1.00 1.00 C ATOM 678 C ASN A 44 3.388 -7.935 -5.655 1.00 1.00 C ATOM 679 O ASN A 44 3.130 -8.429 -4.558 1.00 1.00 O ATOM 680 CB ASN A 44 2.210 -8.830 -7.670 1.00 1.00 C ATOM 681 CG ASN A 44 1.061 -8.424 -6.753 1.00 1.00 C ATOM 682 OD1 ASN A 44 0.975 -8.895 -5.618 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.167 -7.575 -7.179 1.00 1.00 N ATOM 0 H ASN A 44 3.174 -10.675 -5.986 1.00 1.00 H new ATOM 0 HA ASN A 44 4.317 -8.411 -7.528 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.270 -8.146 -8.517 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.028 -9.825 -8.076 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.605 -7.300 -6.572 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.240 -7.186 -8.119 1.00 1.00 H new ATOM 690 N LEU A 45 3.560 -6.631 -5.840 1.00 1.00 N ATOM 691 CA LEU A 45 3.452 -5.692 -4.729 1.00 1.00 C ATOM 692 C LEU A 45 1.989 -5.400 -4.409 1.00 1.00 C ATOM 693 O LEU A 45 1.224 -4.984 -5.280 1.00 1.00 O ATOM 694 CB LEU A 45 4.174 -4.389 -5.077 1.00 1.00 C ATOM 695 CG LEU A 45 5.480 -4.708 -5.807 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.220 -3.407 -6.125 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.359 -5.589 -4.916 1.00 1.00 C ATOM 0 H LEU A 45 3.773 -6.202 -6.741 1.00 1.00 H new ATOM 0 HA LEU A 45 3.917 -6.142 -3.852 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.538 -3.765 -5.704 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.381 -3.822 -4.169 1.00 1.00 H new ATOM 0 HG LEU A 45 5.257 -5.235 -6.735 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.150 -3.635 -6.645 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.595 -2.778 -6.759 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.443 -2.879 -5.198 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.290 -5.817 -5.435 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.581 -5.062 -3.988 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.833 -6.517 -4.689 1.00 1.00 H new ATOM 709 N GLN A 46 1.607 -5.619 -3.154 1.00 1.00 N ATOM 710 CA GLN A 46 0.244 -5.338 -2.720 1.00 1.00 C ATOM 711 C GLN A 46 0.208 -4.101 -1.828 1.00 1.00 C ATOM 712 O GLN A 46 0.925 -4.021 -0.831 1.00 1.00 O ATOM 713 CB GLN A 46 -0.318 -6.540 -1.957 1.00 1.00 C ATOM 714 CG GLN A 46 -0.395 -7.747 -2.894 1.00 1.00 C ATOM 715 CD GLN A 46 -1.378 -7.468 -4.025 1.00 1.00 C ATOM 716 OE1 GLN A 46 -1.323 -8.181 -5.116 1.00 1.00 O flip ATOM 717 NE2 GLN A 46 -2.221 -6.577 -3.911 1.00 1.00 N flip ATOM 0 H GLN A 46 2.218 -5.988 -2.425 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.367 -5.150 -3.603 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.316 -6.770 -1.101 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.308 -6.306 -1.566 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.592 -7.963 -3.304 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.709 -8.630 -2.338 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -2.263 -6.020 -3.057 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.877 -6.396 -4.670 1.00 1.00 H new ATOM 726 N CYS A 47 -0.630 -3.137 -2.196 1.00 1.00 N ATOM 727 CA CYS A 47 -0.748 -1.902 -1.428 1.00 1.00 C ATOM 728 C CYS A 47 -1.689 -2.090 -0.240 1.00 1.00 C ATOM 729 O CYS A 47 -2.906 -2.168 -0.407 1.00 1.00 O ATOM 730 CB CYS A 47 -1.274 -0.780 -2.324 1.00 1.00 C ATOM 731 SG CYS A 47 0.031 -0.254 -3.460 1.00 1.00 S ATOM 0 H CYS A 47 -1.234 -3.186 -3.016 1.00 1.00 H new ATOM 0 HA CYS A 47 0.240 -1.637 -1.052 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.142 -1.125 -2.885 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.602 0.062 -1.715 1.00 1.00 H new ATOM 0 HG CYS A 47 1.185 -0.353 -2.870 1.00 1.00 H new ATOM 736 N ILE A 48 -1.117 -2.160 0.957 1.00 1.00 N ATOM 737 CA ILE A 48 -1.916 -2.333 2.165 1.00 1.00 C ATOM 738 C ILE A 48 -2.102 -1.000 2.882 1.00 1.00 C ATOM 739 O ILE A 48 -1.201 -0.526 3.574 1.00 1.00 O ATOM 740 CB ILE A 48 -1.234 -3.328 3.107 1.00 1.00 C ATOM 741 CG1 ILE A 48 -0.855 -4.591 2.330 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.195 -3.697 4.239 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.288 -5.633 3.296 1.00 1.00 C ATOM 0 H ILE A 48 -0.111 -2.100 1.117 1.00 1.00 H new ATOM 0 HA ILE A 48 -2.894 -2.718 1.876 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.335 -2.875 3.524 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -1.730 -4.992 1.818 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.118 -4.352 1.563 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -1.711 -4.406 4.911 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.466 -2.799 4.793 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.094 -4.150 3.820 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.018 -6.533 2.743 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.597 -5.230 3.788 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.039 -5.880 4.046 1.00 1.00 H new ATOM 755 N CYS A 49 -3.276 -0.401 2.712 1.00 1.00 N ATOM 756 CA CYS A 49 -3.571 0.878 3.351 1.00 1.00 C ATOM 757 C CYS A 49 -3.932 0.672 4.819 1.00 1.00 C ATOM 758 O CYS A 49 -4.756 -0.179 5.153 1.00 1.00 O ATOM 759 CB CYS A 49 -4.730 1.565 2.632 1.00 1.00 C ATOM 760 SG CYS A 49 -4.264 1.903 0.916 1.00 1.00 S ATOM 0 H CYS A 49 -4.034 -0.776 2.142 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.682 1.507 3.291 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.616 0.931 2.661 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.987 2.495 3.140 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.229 1.539 0.125 1.00 1.00 H new ATOM 765 N ASP A 50 -3.304 1.453 5.693 1.00 1.00 N ATOM 766 CA ASP A 50 -3.564 1.347 7.127 1.00 1.00 C ATOM 767 C ASP A 50 -4.280 2.586 7.650 1.00 1.00 C ATOM 768 O ASP A 50 -3.946 3.709 7.277 1.00 1.00 O ATOM 769 CB ASP A 50 -2.249 1.185 7.887 1.00 1.00 C ATOM 770 CG ASP A 50 -1.520 2.524 7.932 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.188 3.538 8.059 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.302 2.518 7.845 1.00 1.00 O ATOM 0 H ASP A 50 -2.616 2.162 5.437 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.200 0.476 7.284 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.443 0.830 8.899 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.625 0.435 7.400 1.00 1.00 H new ATOM 777 N TYR A 51 -5.252 2.375 8.531 1.00 1.00 N ATOM 778 CA TYR A 51 -5.988 3.491 9.118 1.00 1.00 C ATOM 779 C TYR A 51 -5.699 3.585 10.609 1.00 1.00 C ATOM 780 O TYR A 51 -6.322 2.895 11.414 1.00 1.00 O ATOM 781 CB TYR A 51 -7.496 3.320 8.914 1.00 1.00 C ATOM 782 CG TYR A 51 -7.847 3.544 7.465 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.600 2.541 6.524 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.426 4.755 7.064 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.931 2.746 5.180 1.00 1.00 C ATOM 786 CE2 TYR A 51 -8.757 4.961 5.719 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.509 3.955 4.776 1.00 1.00 C ATOM 788 OH TYR A 51 -8.835 4.157 3.451 1.00 1.00 O ATOM 0 H TYR A 51 -5.547 1.453 8.852 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.662 4.404 8.620 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.802 2.320 9.221 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -8.039 4.026 9.542 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -7.154 1.608 6.834 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.617 5.530 7.792 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.740 1.970 4.453 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -9.203 5.894 5.409 1.00 1.00 H new ATOM 0 HH TYR A 51 -8.146 4.709 3.025 1.00 1.00 H new ATOM 798 N CYS A 52 -4.756 4.445 10.973 1.00 1.00 N ATOM 799 CA CYS A 52 -4.451 4.677 12.381 1.00 1.00 C ATOM 800 C CYS A 52 -3.628 3.535 12.978 1.00 1.00 C ATOM 801 O CYS A 52 -2.747 3.762 13.808 1.00 1.00 O ATOM 802 CB CYS A 52 -5.754 4.829 13.164 1.00 1.00 C ATOM 803 SG CYS A 52 -6.959 5.724 12.153 1.00 1.00 S ATOM 0 H CYS A 52 -4.193 4.990 10.320 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.859 5.589 12.451 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -6.146 3.848 13.434 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -5.572 5.367 14.094 1.00 1.00 H new ATOM 0 HG CYS A 52 -8.070 5.853 12.815 1.00 1.00 H new ATOM 808 N GLU A 53 -3.931 2.308 12.566 1.00 1.00 N ATOM 809 CA GLU A 53 -3.233 1.141 13.100 1.00 1.00 C ATOM 810 C GLU A 53 -2.406 0.457 12.017 1.00 1.00 C ATOM 811 O GLU A 53 -2.937 0.035 10.990 1.00 1.00 O ATOM 812 CB GLU A 53 -4.243 0.147 13.679 1.00 1.00 C ATOM 813 CG GLU A 53 -4.982 0.796 14.851 1.00 1.00 C ATOM 814 CD GLU A 53 -4.016 1.045 16.004 1.00 1.00 C ATOM 815 OE1 GLU A 53 -2.943 0.462 15.988 1.00 1.00 O ATOM 816 OE2 GLU A 53 -4.362 1.813 16.886 1.00 1.00 O ATOM 0 H GLU A 53 -4.647 2.096 11.872 1.00 1.00 H new ATOM 0 HA GLU A 53 -2.560 1.479 13.888 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.954 -0.156 12.910 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -3.731 -0.755 14.013 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -5.431 1.737 14.532 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -5.796 0.150 15.181 1.00 1.00 H new ATOM 823 N TYR A 54 -1.103 0.347 12.256 1.00 1.00 N ATOM 824 CA TYR A 54 -0.209 -0.292 11.297 1.00 1.00 C ATOM 825 C TYR A 54 0.923 -1.013 12.020 1.00 1.00 C ATOM 826 CB TYR A 54 0.375 0.755 10.348 1.00 1.00 C ATOM 827 CG TYR A 54 1.356 1.624 11.097 1.00 1.00 C ATOM 828 CD1 TYR A 54 0.914 2.789 11.735 1.00 1.00 C ATOM 829 CD2 TYR A 54 2.708 1.264 11.153 1.00 1.00 C ATOM 830 CE1 TYR A 54 1.824 3.594 12.430 1.00 1.00 C ATOM 831 CE2 TYR A 54 3.618 2.070 11.848 1.00 1.00 C ATOM 832 CZ TYR A 54 3.176 3.235 12.487 1.00 1.00 C ATOM 833 OH TYR A 54 4.073 4.030 13.172 1.00 1.00 O ATOM 0 H TYR A 54 -0.645 0.690 13.100 1.00 1.00 H new ATOM 0 HA TYR A 54 -0.782 -1.021 10.724 1.00 1.00 H new ATOM 0 HB2 TYR A 54 0.873 0.265 9.511 1.00 1.00 H new ATOM 0 HB3 TYR A 54 -0.424 1.368 9.930 1.00 1.00 H new ATOM 0 HD1 TYR A 54 -0.129 3.067 11.691 1.00 1.00 H new ATOM 0 HD2 TYR A 54 3.049 0.365 10.660 1.00 1.00 H new ATOM 0 HE1 TYR A 54 1.483 4.493 12.923 1.00 1.00 H new ATOM 0 HE2 TYR A 54 4.661 1.793 11.891 1.00 1.00 H new ATOM 0 HH TYR A 54 4.969 3.637 13.114 1.00 1.00 H new TER 843 TYR A 54