USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=23 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 16 CYS SG : rot -147:sc= -0.421 USER MOD Set 1.2: A 22 CYS SG : rot -100:sc= -3.05! USER MOD Set 1.3: A 37 CYS SG : rot 113:sc= -3.3! USER MOD Set 1.4: A 47 CYS SG : rot 133:sc= 0.931 USER MOD Single : A 3 LYS NZ :NH3+ 156:sc= -1.34 (180deg=-2.02) USER MOD Single : A 4 CYS SG : rot -140:sc= -0.199 USER MOD Single : A 5 LYS NZ :NH3+ 148:sc= -0.234 (180deg=-1.26!) USER MOD Single : A 6 LYS NZ :NH3+ -124:sc= -1.77! (180deg=-2.86!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.11 K(o=-0.11,f=-2.2!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc=-0.00108 USER MOD Single : A 15 LYS NZ :NH3+ 138:sc= -3.18! (180deg=-5.91!) USER MOD Single : A 17 GLN : amide:sc= -0.726 K(o=-0.73,f=-1.5) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 21 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.44) USER MOD Single : A 23 ASN : amide:sc= -5.34! C(o=-5.3!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 90:sc= -0.45! USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= -0.293 (180deg=-1.01) USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -2.75! (180deg=-3.62!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 129:sc= -1.93! USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.158) USER MOD Single : A 44 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.64) USER MOD Single : A 46 GLN : amide:sc= -0.809 K(o=-0.81,f=-4.4!) USER MOD Single : A 49 CYS SG : rot 116:sc= -4.42! USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= -2.27! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -11.767 -5.574 10.007 1.00 1.00 N ATOM 2 CA ASP A 2 -11.813 -4.472 10.962 1.00 1.00 C ATOM 3 C ASP A 2 -10.406 -4.089 11.407 1.00 1.00 C ATOM 4 O ASP A 2 -10.231 -3.326 12.357 1.00 1.00 O ATOM 5 CB ASP A 2 -12.644 -4.874 12.183 1.00 1.00 C ATOM 6 CG ASP A 2 -12.009 -6.075 12.875 1.00 1.00 C ATOM 7 OD1 ASP A 2 -10.870 -6.379 12.561 1.00 1.00 O ATOM 8 OD2 ASP A 2 -12.671 -6.672 13.708 1.00 1.00 O ATOM 0 HA ASP A 2 -12.274 -3.613 10.475 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -12.712 -4.037 12.878 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -13.661 -5.117 11.877 1.00 1.00 H new ATOM 13 N LYS A 3 -9.405 -4.622 10.714 1.00 1.00 N ATOM 14 CA LYS A 3 -8.016 -4.327 11.047 1.00 1.00 C ATOM 15 C LYS A 3 -7.565 -3.040 10.368 1.00 1.00 C ATOM 16 O LYS A 3 -8.030 -2.706 9.278 1.00 1.00 O ATOM 17 CB LYS A 3 -7.117 -5.484 10.605 1.00 1.00 C ATOM 18 CG LYS A 3 -7.471 -6.741 11.404 1.00 1.00 C ATOM 19 CD LYS A 3 -6.737 -7.945 10.812 1.00 1.00 C ATOM 20 CE LYS A 3 -5.229 -7.697 10.857 1.00 1.00 C ATOM 21 NZ LYS A 3 -4.877 -7.005 12.130 1.00 1.00 N ATOM 0 H LYS A 3 -9.528 -5.256 9.924 1.00 1.00 H new ATOM 0 HA LYS A 3 -7.939 -4.200 12.127 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -7.244 -5.670 9.539 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -6.070 -5.225 10.760 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -7.193 -6.610 12.450 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -8.548 -6.910 11.379 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -6.985 -8.847 11.372 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -7.058 -8.110 9.784 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -4.692 -8.643 10.784 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -4.924 -7.090 10.004 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -3.880 -7.190 12.361 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -5.023 -5.981 12.020 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -5.482 -7.361 12.897 1.00 1.00 H new ATOM 35 N CYS A 4 -6.658 -2.320 11.020 1.00 1.00 N ATOM 36 CA CYS A 4 -6.150 -1.070 10.467 1.00 1.00 C ATOM 37 C CYS A 4 -5.622 -1.284 9.053 1.00 1.00 C ATOM 38 O CYS A 4 -5.622 -0.365 8.234 1.00 1.00 O ATOM 39 CB CYS A 4 -5.028 -0.526 11.355 1.00 1.00 C ATOM 40 SG CYS A 4 -5.500 -0.685 13.094 1.00 1.00 S ATOM 0 H CYS A 4 -6.262 -2.578 11.924 1.00 1.00 H new ATOM 0 HA CYS A 4 -6.968 -0.351 10.431 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.104 -1.073 11.167 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -4.834 0.519 11.114 1.00 1.00 H new ATOM 0 HG CYS A 4 -5.122 0.375 13.745 1.00 1.00 H new ATOM 45 N LYS A 5 -5.170 -2.503 8.774 1.00 1.00 N ATOM 46 CA LYS A 5 -4.629 -2.822 7.456 1.00 1.00 C ATOM 47 C LYS A 5 -5.723 -3.328 6.519 1.00 1.00 C ATOM 48 O LYS A 5 -6.459 -4.258 6.850 1.00 1.00 O ATOM 49 CB LYS A 5 -3.544 -3.893 7.579 1.00 1.00 C ATOM 50 CG LYS A 5 -2.498 -3.455 8.604 1.00 1.00 C ATOM 51 CD LYS A 5 -1.712 -2.263 8.056 1.00 1.00 C ATOM 52 CE LYS A 5 -0.414 -2.098 8.850 1.00 1.00 C ATOM 53 NZ LYS A 5 0.424 -3.319 8.689 1.00 1.00 N ATOM 0 H LYS A 5 -5.167 -3.280 9.435 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.204 -1.908 7.041 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -3.989 -4.841 7.882 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.071 -4.058 6.611 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.984 -3.184 9.541 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -1.821 -4.280 8.823 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -1.488 -2.416 7.000 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -2.311 -1.355 8.126 1.00 1.00 H new ATOM 0 HE2 LYS A 5 0.131 -1.221 8.500 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.638 -1.934 9.904 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 1.430 -3.057 8.724 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 0.214 -3.988 9.457 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 0.215 -3.766 7.773 1.00 1.00 H new ATOM 67 N LYS A 6 -5.812 -2.718 5.341 1.00 1.00 N ATOM 68 CA LYS A 6 -6.790 -3.134 4.344 1.00 1.00 C ATOM 69 C LYS A 6 -6.127 -3.197 2.974 1.00 1.00 C ATOM 70 O LYS A 6 -5.436 -2.264 2.566 1.00 1.00 O ATOM 71 CB LYS A 6 -7.971 -2.157 4.311 1.00 1.00 C ATOM 72 CG LYS A 6 -8.813 -2.336 5.578 1.00 1.00 C ATOM 73 CD LYS A 6 -10.179 -1.677 5.382 1.00 1.00 C ATOM 74 CE LYS A 6 -10.024 -0.157 5.451 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.370 0.218 6.736 1.00 1.00 N ATOM 0 H LYS A 6 -5.221 -1.937 5.055 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.167 -4.122 4.609 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.608 -1.132 4.244 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.582 -2.337 3.426 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -8.937 -3.396 5.798 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.302 -1.891 6.432 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.600 -1.967 4.420 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -10.873 -2.018 6.150 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.427 0.197 4.610 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -11.000 0.323 5.374 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.973 0.893 7.249 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.232 -0.634 7.317 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.448 0.657 6.541 1.00 1.00 H new ATOM 89 N VAL A 7 -6.326 -4.309 2.277 1.00 1.00 N ATOM 90 CA VAL A 7 -5.720 -4.496 0.962 1.00 1.00 C ATOM 91 C VAL A 7 -6.382 -3.607 -0.089 1.00 1.00 C ATOM 92 O VAL A 7 -7.607 -3.507 -0.154 1.00 1.00 O ATOM 93 CB VAL A 7 -5.844 -5.959 0.538 1.00 1.00 C ATOM 94 CG1 VAL A 7 -7.310 -6.284 0.244 1.00 1.00 C ATOM 95 CG2 VAL A 7 -5.008 -6.196 -0.720 1.00 1.00 C ATOM 0 H VAL A 7 -6.898 -5.091 2.596 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.669 -4.217 1.035 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.484 -6.602 1.342 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -7.398 -7.328 -0.058 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.907 -6.114 1.140 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.671 -5.642 -0.559 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -5.095 -7.239 -1.024 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.368 -5.553 -1.523 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.963 -5.965 -0.511 1.00 1.00 H new ATOM 105 N TYR A 8 -5.557 -2.972 -0.917 1.00 1.00 N ATOM 106 CA TYR A 8 -6.063 -2.101 -1.971 1.00 1.00 C ATOM 107 C TYR A 8 -5.378 -2.419 -3.295 1.00 1.00 C ATOM 108 O TYR A 8 -4.479 -1.700 -3.729 1.00 1.00 O ATOM 109 CB TYR A 8 -5.820 -0.634 -1.606 1.00 1.00 C ATOM 110 CG TYR A 8 -7.016 -0.100 -0.854 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.077 0.487 -1.552 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.062 -0.194 0.542 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.186 0.981 -0.855 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.171 0.300 1.240 1.00 1.00 C ATOM 115 CZ TYR A 8 -9.234 0.887 0.541 1.00 1.00 C ATOM 116 OH TYR A 8 -10.326 1.374 1.229 1.00 1.00 O ATOM 0 H TYR A 8 -4.540 -3.044 -0.878 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.135 -2.272 -2.075 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.922 -0.544 -0.995 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.652 -0.046 -2.508 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.040 0.559 -2.629 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.243 -0.647 1.080 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.004 1.435 -1.394 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -8.207 0.229 2.317 1.00 1.00 H new ATOM 0 HH TYR A 8 -10.199 1.228 2.190 1.00 1.00 H new ATOM 126 N GLU A 9 -5.808 -3.505 -3.931 1.00 1.00 N ATOM 127 CA GLU A 9 -5.245 -3.899 -5.217 1.00 1.00 C ATOM 128 C GLU A 9 -5.527 -2.835 -6.269 1.00 1.00 C ATOM 129 O GLU A 9 -5.509 -1.639 -5.977 1.00 1.00 O ATOM 130 CB GLU A 9 -5.840 -5.235 -5.662 1.00 1.00 C ATOM 131 CG GLU A 9 -5.668 -6.263 -4.543 1.00 1.00 C ATOM 132 CD GLU A 9 -6.813 -6.144 -3.543 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.625 -5.248 -3.708 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.860 -6.949 -2.628 1.00 1.00 O ATOM 0 H GLU A 9 -6.539 -4.123 -3.580 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.166 -4.006 -5.105 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -6.897 -5.114 -5.901 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -5.346 -5.582 -6.569 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -5.644 -7.269 -4.963 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -4.715 -6.106 -4.037 1.00 1.00 H new ATOM 141 N ASN A 10 -5.793 -3.278 -7.491 1.00 1.00 N ATOM 142 CA ASN A 10 -6.081 -2.355 -8.576 1.00 1.00 C ATOM 143 C ASN A 10 -5.072 -1.216 -8.567 1.00 1.00 C ATOM 144 O ASN A 10 -5.270 -0.198 -9.231 1.00 1.00 O ATOM 145 CB ASN A 10 -7.496 -1.788 -8.429 1.00 1.00 C ATOM 146 CG ASN A 10 -8.512 -2.925 -8.397 1.00 1.00 C ATOM 147 OD1 ASN A 10 -8.167 -4.075 -8.664 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.752 -2.669 -8.081 1.00 1.00 N ATOM 0 H ASN A 10 -5.815 -4.264 -7.753 1.00 1.00 H new ATOM 0 HA ASN A 10 -6.011 -2.894 -9.521 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.568 -1.199 -7.514 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.716 -1.116 -9.259 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.438 -3.424 -8.055 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -10.035 -1.714 -7.860 1.00 1.00 H new ATOM 155 N TYR A 11 -3.993 -1.386 -7.805 1.00 1.00 N ATOM 156 CA TYR A 11 -2.976 -0.344 -7.735 1.00 1.00 C ATOM 157 C TYR A 11 -1.586 -0.886 -7.384 1.00 1.00 C ATOM 158 O TYR A 11 -0.818 -0.218 -6.693 1.00 1.00 O ATOM 159 CB TYR A 11 -3.388 0.711 -6.702 1.00 1.00 C ATOM 160 CG TYR A 11 -4.404 1.646 -7.318 1.00 1.00 C ATOM 161 CD1 TYR A 11 -5.770 1.355 -7.223 1.00 1.00 C ATOM 162 CD2 TYR A 11 -3.978 2.804 -7.981 1.00 1.00 C ATOM 163 CE1 TYR A 11 -6.711 2.223 -7.793 1.00 1.00 C ATOM 164 CE2 TYR A 11 -4.920 3.671 -8.550 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.286 3.380 -8.456 1.00 1.00 C ATOM 166 OH TYR A 11 -7.214 4.236 -9.017 1.00 1.00 O ATOM 0 H TYR A 11 -3.804 -2.215 -7.241 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.907 0.098 -8.729 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -3.809 0.228 -5.820 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.514 1.272 -6.371 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.098 0.463 -6.711 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.924 3.028 -8.054 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -7.765 1.999 -7.721 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -4.592 4.564 -9.061 1.00 1.00 H new ATOM 0 HH TYR A 11 -6.751 4.990 -9.437 1.00 1.00 H new ATOM 176 N PRO A 12 -1.234 -2.053 -7.858 1.00 1.00 N ATOM 177 CA PRO A 12 0.118 -2.638 -7.663 1.00 1.00 C ATOM 178 C PRO A 12 1.046 -2.173 -8.782 1.00 1.00 C ATOM 179 O PRO A 12 0.809 -2.479 -9.952 1.00 1.00 O ATOM 180 CB PRO A 12 -0.129 -4.157 -7.737 1.00 1.00 C ATOM 181 CG PRO A 12 -1.597 -4.323 -8.024 1.00 1.00 C ATOM 182 CD PRO A 12 -2.063 -3.003 -8.643 1.00 1.00 C ATOM 0 HA PRO A 12 0.592 -2.343 -6.727 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.476 -4.613 -8.520 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.143 -4.643 -6.800 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.768 -5.155 -8.707 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -2.150 -4.541 -7.110 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.861 -2.949 -9.713 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.132 -2.833 -8.511 1.00 1.00 H new ATOM 190 N VAL A 13 2.078 -1.414 -8.434 1.00 1.00 N ATOM 191 CA VAL A 13 2.986 -0.883 -9.446 1.00 1.00 C ATOM 192 C VAL A 13 4.441 -1.025 -9.020 1.00 1.00 C ATOM 193 O VAL A 13 4.768 -0.908 -7.839 1.00 1.00 O ATOM 194 CB VAL A 13 2.682 0.596 -9.675 1.00 1.00 C ATOM 195 CG1 VAL A 13 3.309 1.058 -10.990 1.00 1.00 C ATOM 196 CG2 VAL A 13 1.168 0.806 -9.729 1.00 1.00 C ATOM 0 H VAL A 13 2.306 -1.155 -7.474 1.00 1.00 H new ATOM 0 HA VAL A 13 2.836 -1.453 -10.363 1.00 1.00 H new ATOM 0 HB VAL A 13 3.101 1.178 -8.854 1.00 1.00 H new ATOM 0 HG11 VAL A 13 3.088 2.114 -11.147 1.00 1.00 H new ATOM 0 HG12 VAL A 13 4.389 0.915 -10.948 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.898 0.475 -11.814 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.953 1.862 -9.892 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.748 0.219 -10.546 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.723 0.487 -8.787 1.00 1.00 H new ATOM 206 N SER A 14 5.317 -1.258 -9.993 1.00 1.00 N ATOM 207 CA SER A 14 6.739 -1.378 -9.703 1.00 1.00 C ATOM 208 C SER A 14 7.204 -0.139 -8.951 1.00 1.00 C ATOM 209 O SER A 14 8.085 -0.208 -8.094 1.00 1.00 O ATOM 210 CB SER A 14 7.529 -1.525 -11.003 1.00 1.00 C ATOM 211 OG SER A 14 7.462 -0.309 -11.736 1.00 1.00 O ATOM 0 H SER A 14 5.070 -1.366 -10.977 1.00 1.00 H new ATOM 0 HA SER A 14 6.909 -2.262 -9.089 1.00 1.00 H new ATOM 0 HB2 SER A 14 8.567 -1.774 -10.784 1.00 1.00 H new ATOM 0 HB3 SER A 14 7.123 -2.344 -11.597 1.00 1.00 H new ATOM 0 HG SER A 14 7.970 -0.401 -12.569 1.00 1.00 H new ATOM 217 N LYS A 15 6.589 0.998 -9.275 1.00 1.00 N ATOM 218 CA LYS A 15 6.923 2.254 -8.617 1.00 1.00 C ATOM 219 C LYS A 15 6.674 2.141 -7.119 1.00 1.00 C ATOM 220 O LYS A 15 7.311 2.826 -6.318 1.00 1.00 O ATOM 221 CB LYS A 15 6.071 3.390 -9.192 1.00 1.00 C ATOM 222 CG LYS A 15 6.425 3.606 -10.666 1.00 1.00 C ATOM 223 CD LYS A 15 5.948 4.990 -11.109 1.00 1.00 C ATOM 224 CE LYS A 15 4.424 5.069 -10.996 1.00 1.00 C ATOM 225 NZ LYS A 15 4.042 5.268 -9.569 1.00 1.00 N ATOM 0 H LYS A 15 5.861 1.072 -9.986 1.00 1.00 H new ATOM 0 HA LYS A 15 7.977 2.470 -8.791 1.00 1.00 H new ATOM 0 HB2 LYS A 15 5.013 3.149 -9.094 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.243 4.307 -8.629 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.502 3.518 -10.809 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.958 2.835 -11.280 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.409 5.760 -10.490 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.257 5.180 -12.137 1.00 1.00 H new ATOM 0 HE2 LYS A 15 4.046 5.891 -11.603 1.00 1.00 H new ATOM 0 HE3 LYS A 15 3.972 4.155 -11.381 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 3.277 5.970 -9.509 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 3.716 4.366 -9.168 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.866 5.608 -9.033 1.00 1.00 H new ATOM 239 N CYS A 16 5.744 1.266 -6.746 1.00 1.00 N ATOM 240 CA CYS A 16 5.424 1.061 -5.339 1.00 1.00 C ATOM 241 C CYS A 16 6.629 0.487 -4.604 1.00 1.00 C ATOM 242 O CYS A 16 6.764 0.651 -3.391 1.00 1.00 O ATOM 243 CB CYS A 16 4.229 0.115 -5.205 1.00 1.00 C ATOM 244 SG CYS A 16 2.866 0.720 -6.232 1.00 1.00 S ATOM 0 H CYS A 16 5.203 0.692 -7.393 1.00 1.00 H new ATOM 0 HA CYS A 16 5.166 2.022 -4.894 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.512 -0.892 -5.513 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.915 0.054 -4.163 1.00 1.00 H new ATOM 0 HG CYS A 16 1.733 0.427 -5.666 1.00 1.00 H new ATOM 249 N GLN A 17 7.506 -0.184 -5.346 1.00 1.00 N ATOM 250 CA GLN A 17 8.703 -0.762 -4.751 1.00 1.00 C ATOM 251 C GLN A 17 9.332 0.232 -3.781 1.00 1.00 C ATOM 252 O GLN A 17 10.150 -0.137 -2.938 1.00 1.00 O ATOM 253 CB GLN A 17 9.710 -1.124 -5.846 1.00 1.00 C ATOM 254 CG GLN A 17 10.297 0.157 -6.441 1.00 1.00 C ATOM 255 CD GLN A 17 11.004 -0.153 -7.756 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.507 -0.944 -8.557 1.00 1.00 O ATOM 257 NE2 GLN A 17 12.142 0.428 -8.025 1.00 1.00 N ATOM 0 H GLN A 17 7.411 -0.339 -6.350 1.00 1.00 H new ATOM 0 HA GLN A 17 8.427 -1.666 -4.208 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.506 -1.744 -5.433 1.00 1.00 H new ATOM 0 HB3 GLN A 17 9.222 -1.709 -6.625 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.504 0.886 -6.608 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.999 0.605 -5.738 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.550 1.083 -7.358 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.623 0.227 -8.902 1.00 1.00 H new ATOM 266 N LEU A 18 8.937 1.496 -3.909 1.00 1.00 N ATOM 267 CA LEU A 18 9.453 2.544 -3.036 1.00 1.00 C ATOM 268 C LEU A 18 8.470 2.822 -1.906 1.00 1.00 C ATOM 269 O LEU A 18 7.436 3.456 -2.115 1.00 1.00 O ATOM 270 CB LEU A 18 9.687 3.828 -3.835 1.00 1.00 C ATOM 271 CG LEU A 18 10.661 3.551 -4.982 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.851 4.825 -5.809 1.00 1.00 C ATOM 273 CD2 LEU A 18 12.010 3.112 -4.410 1.00 1.00 C ATOM 0 H LEU A 18 8.265 1.817 -4.605 1.00 1.00 H new ATOM 0 HA LEU A 18 10.399 2.206 -2.613 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.741 4.200 -4.230 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.088 4.605 -3.184 1.00 1.00 H new ATOM 0 HG LEU A 18 10.259 2.761 -5.616 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.545 4.628 -6.626 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.891 5.141 -6.216 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.253 5.614 -5.174 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.704 2.914 -5.227 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.411 3.903 -3.776 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.877 2.206 -3.819 1.00 1.00 H new ATOM 285 N ALA A 19 8.795 2.344 -0.710 1.00 1.00 N ATOM 286 CA ALA A 19 7.931 2.556 0.445 1.00 1.00 C ATOM 287 C ALA A 19 7.471 4.009 0.506 1.00 1.00 C ATOM 288 O ALA A 19 6.501 4.334 1.190 1.00 1.00 O ATOM 289 CB ALA A 19 8.676 2.196 1.731 1.00 1.00 C ATOM 0 H ALA A 19 9.643 1.812 -0.516 1.00 1.00 H new ATOM 0 HA ALA A 19 7.056 1.913 0.345 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.022 2.358 2.588 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.976 1.149 1.696 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.561 2.824 1.827 1.00 1.00 H new ATOM 295 N ASN A 20 8.169 4.876 -0.220 1.00 1.00 N ATOM 296 CA ASN A 20 7.820 6.291 -0.242 1.00 1.00 C ATOM 297 C ASN A 20 6.641 6.520 -1.180 1.00 1.00 C ATOM 298 O ASN A 20 5.677 7.201 -0.829 1.00 1.00 O ATOM 299 CB ASN A 20 9.020 7.121 -0.703 1.00 1.00 C ATOM 300 CG ASN A 20 10.150 7.013 0.315 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.906 7.054 1.521 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.379 6.875 -0.101 1.00 1.00 N ATOM 0 H ASN A 20 8.973 4.626 -0.796 1.00 1.00 H new ATOM 0 HA ASN A 20 7.541 6.602 0.765 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.362 6.771 -1.677 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.727 8.164 -0.824 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.140 6.801 0.574 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.578 6.841 -1.101 1.00 1.00 H new ATOM 309 N GLN A 21 6.723 5.937 -2.371 1.00 1.00 N ATOM 310 CA GLN A 21 5.649 6.061 -3.350 1.00 1.00 C ATOM 311 C GLN A 21 4.358 5.465 -2.799 1.00 1.00 C ATOM 312 O GLN A 21 3.270 5.992 -3.027 1.00 1.00 O ATOM 313 CB GLN A 21 6.037 5.327 -4.637 1.00 1.00 C ATOM 314 CG GLN A 21 7.164 6.085 -5.341 1.00 1.00 C ATOM 315 CD GLN A 21 6.623 7.372 -5.950 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.566 7.365 -6.582 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.287 8.484 -5.798 1.00 1.00 N ATOM 0 H GLN A 21 7.517 5.377 -2.681 1.00 1.00 H new ATOM 0 HA GLN A 21 5.491 7.118 -3.563 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.358 4.311 -4.406 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.173 5.246 -5.296 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.958 6.315 -4.631 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.603 5.461 -6.119 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.162 8.488 -5.274 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.931 9.350 -6.203 1.00 1.00 H new ATOM 326 N CYS A 22 4.493 4.354 -2.082 1.00 1.00 N ATOM 327 CA CYS A 22 3.336 3.660 -1.521 1.00 1.00 C ATOM 328 C CYS A 22 2.476 4.590 -0.670 1.00 1.00 C ATOM 329 O CYS A 22 1.287 4.766 -0.939 1.00 1.00 O ATOM 330 CB CYS A 22 3.806 2.490 -0.658 1.00 1.00 C ATOM 331 SG CYS A 22 4.963 1.470 -1.607 1.00 1.00 S ATOM 0 H CYS A 22 5.390 3.914 -1.875 1.00 1.00 H new ATOM 0 HA CYS A 22 2.732 3.301 -2.354 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.288 2.861 0.246 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.952 1.892 -0.341 1.00 1.00 H new ATOM 0 HG CYS A 22 4.343 0.424 -2.066 1.00 1.00 H new ATOM 336 N ASN A 23 3.074 5.166 0.366 1.00 1.00 N ATOM 337 CA ASN A 23 2.334 6.031 1.281 1.00 1.00 C ATOM 338 C ASN A 23 1.895 7.325 0.600 1.00 1.00 C ATOM 339 O ASN A 23 0.761 7.770 0.776 1.00 1.00 O ATOM 340 CB ASN A 23 3.197 6.357 2.501 1.00 1.00 C ATOM 341 CG ASN A 23 4.205 7.448 2.157 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.843 7.397 1.105 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.393 8.435 2.990 1.00 1.00 N ATOM 0 H ASN A 23 4.062 5.052 0.594 1.00 1.00 H new ATOM 0 HA ASN A 23 1.438 5.495 1.595 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.564 6.684 3.326 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.720 5.461 2.835 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.069 9.166 2.770 1.00 1.00 H new ATOM 0 HD22 ASN A 23 3.863 8.475 3.861 1.00 1.00 H new ATOM 350 N TYR A 24 2.792 7.928 -0.171 1.00 1.00 N ATOM 351 CA TYR A 24 2.467 9.167 -0.871 1.00 1.00 C ATOM 352 C TYR A 24 1.361 8.938 -1.897 1.00 1.00 C ATOM 353 O TYR A 24 0.349 9.639 -1.900 1.00 1.00 O ATOM 354 CB TYR A 24 3.709 9.707 -1.579 1.00 1.00 C ATOM 355 CG TYR A 24 4.395 10.718 -0.692 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.039 12.070 -0.767 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.387 10.305 0.207 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.675 13.008 0.055 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.021 11.242 1.030 1.00 1.00 C ATOM 360 CZ TYR A 24 5.666 12.595 0.953 1.00 1.00 C ATOM 361 OH TYR A 24 6.291 13.519 1.765 1.00 1.00 O ATOM 0 H TYR A 24 3.740 7.585 -0.327 1.00 1.00 H new ATOM 0 HA TYR A 24 2.119 9.891 -0.135 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.392 8.890 -1.812 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.429 10.169 -2.526 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.274 12.389 -1.459 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.663 9.262 0.265 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.401 14.051 -0.004 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.784 10.922 1.724 1.00 1.00 H new ATOM 0 HH TYR A 24 6.952 13.065 2.329 1.00 1.00 H new ATOM 371 N ASP A 25 1.564 7.958 -2.768 1.00 1.00 N ATOM 372 CA ASP A 25 0.582 7.648 -3.802 1.00 1.00 C ATOM 373 C ASP A 25 -0.743 7.206 -3.185 1.00 1.00 C ATOM 374 O ASP A 25 -1.811 7.649 -3.608 1.00 1.00 O ATOM 375 CB ASP A 25 1.116 6.539 -4.708 1.00 1.00 C ATOM 376 CG ASP A 25 2.416 6.986 -5.367 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.706 8.170 -5.317 1.00 1.00 O ATOM 378 OD2 ASP A 25 3.101 6.137 -5.913 1.00 1.00 O ATOM 0 H ASP A 25 2.395 7.366 -2.781 1.00 1.00 H new ATOM 0 HA ASP A 25 0.408 8.551 -4.387 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.286 5.633 -4.126 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.377 6.294 -5.471 1.00 1.00 H new ATOM 383 N CYS A 26 -0.671 6.331 -2.188 1.00 1.00 N ATOM 384 CA CYS A 26 -1.876 5.850 -1.525 1.00 1.00 C ATOM 385 C CYS A 26 -2.682 7.022 -0.974 1.00 1.00 C ATOM 386 O CYS A 26 -3.899 7.085 -1.144 1.00 1.00 O ATOM 387 CB CYS A 26 -1.502 4.895 -0.390 1.00 1.00 C ATOM 388 SG CYS A 26 -0.962 3.313 -1.086 1.00 1.00 S ATOM 0 H CYS A 26 0.200 5.944 -1.824 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.487 5.317 -2.254 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.707 5.328 0.217 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.358 4.742 0.268 1.00 1.00 H new ATOM 0 HG CYS A 26 0.322 3.342 -1.285 1.00 1.00 H new ATOM 393 N LYS A 27 -1.995 7.953 -0.322 1.00 1.00 N ATOM 394 CA LYS A 27 -2.658 9.129 0.227 1.00 1.00 C ATOM 395 C LYS A 27 -3.410 9.864 -0.877 1.00 1.00 C ATOM 396 O LYS A 27 -4.538 10.319 -0.681 1.00 1.00 O ATOM 397 CB LYS A 27 -1.622 10.063 0.857 1.00 1.00 C ATOM 398 CG LYS A 27 -1.168 9.493 2.203 1.00 1.00 C ATOM 399 CD LYS A 27 0.159 10.137 2.611 1.00 1.00 C ATOM 400 CE LYS A 27 -0.026 11.650 2.741 1.00 1.00 C ATOM 401 NZ LYS A 27 -1.268 11.933 3.514 1.00 1.00 N ATOM 0 H LYS A 27 -0.988 7.917 -0.162 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.367 8.812 0.992 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.766 10.175 0.191 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.050 11.056 0.997 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.925 9.683 2.964 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.052 8.412 2.131 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.502 9.719 3.558 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.926 9.916 1.869 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.836 12.091 3.242 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.088 12.106 1.753 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.228 12.900 3.893 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.094 11.840 2.889 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.350 11.256 4.299 1.00 1.00 H new ATOM 415 N LEU A 28 -2.771 9.975 -2.036 1.00 1.00 N ATOM 416 CA LEU A 28 -3.374 10.651 -3.180 1.00 1.00 C ATOM 417 C LEU A 28 -4.527 9.836 -3.757 1.00 1.00 C ATOM 418 O LEU A 28 -5.526 10.393 -4.212 1.00 1.00 O ATOM 419 CB LEU A 28 -2.322 10.853 -4.274 1.00 1.00 C ATOM 420 CG LEU A 28 -1.216 11.778 -3.759 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.077 11.826 -4.780 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.779 13.188 -3.559 1.00 1.00 C ATOM 0 H LEU A 28 -1.836 9.606 -2.209 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.756 11.612 -2.837 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -1.899 9.892 -4.568 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.785 11.282 -5.163 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.840 11.399 -2.809 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.711 12.484 -4.415 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.325 10.823 -4.924 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.455 12.205 -5.729 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -0.991 13.846 -3.192 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.156 13.567 -4.509 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.592 13.156 -2.833 1.00 1.00 H new ATOM 434 N ASP A 29 -4.365 8.517 -3.772 1.00 1.00 N ATOM 435 CA ASP A 29 -5.378 7.640 -4.351 1.00 1.00 C ATOM 436 C ASP A 29 -6.325 7.046 -3.307 1.00 1.00 C ATOM 437 O ASP A 29 -7.538 7.241 -3.383 1.00 1.00 O ATOM 438 CB ASP A 29 -4.689 6.493 -5.091 1.00 1.00 C ATOM 439 CG ASP A 29 -3.940 7.027 -6.306 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.139 8.184 -6.639 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.178 6.272 -6.887 1.00 1.00 O ATOM 0 H ASP A 29 -3.550 8.035 -3.394 1.00 1.00 H new ATOM 0 HA ASP A 29 -5.975 8.251 -5.028 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -3.996 5.983 -4.422 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.429 5.757 -5.405 1.00 1.00 H new ATOM 446 N LYS A 30 -5.779 6.280 -2.369 1.00 1.00 N ATOM 447 CA LYS A 30 -6.615 5.610 -1.374 1.00 1.00 C ATOM 448 C LYS A 30 -6.750 6.405 -0.077 1.00 1.00 C ATOM 449 O LYS A 30 -7.416 5.961 0.858 1.00 1.00 O ATOM 450 CB LYS A 30 -6.026 4.231 -1.079 1.00 1.00 C ATOM 451 CG LYS A 30 -5.628 3.567 -2.400 1.00 1.00 C ATOM 452 CD LYS A 30 -6.837 3.525 -3.337 1.00 1.00 C ATOM 453 CE LYS A 30 -6.562 2.546 -4.479 1.00 1.00 C ATOM 454 NZ LYS A 30 -5.269 2.895 -5.133 1.00 1.00 N ATOM 0 H LYS A 30 -4.778 6.108 -2.275 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.618 5.522 -1.792 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.157 4.324 -0.427 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.755 3.615 -0.552 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -4.813 4.121 -2.866 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.263 2.557 -2.216 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -7.727 3.218 -2.787 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.036 4.520 -3.736 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.525 1.526 -4.097 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.372 2.584 -5.207 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -5.201 2.408 -6.049 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -5.222 3.923 -5.283 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.480 2.598 -4.524 1.00 1.00 H new ATOM 468 N HIS A 31 -6.141 7.580 -0.026 1.00 1.00 N ATOM 469 CA HIS A 31 -6.225 8.414 1.169 1.00 1.00 C ATOM 470 C HIS A 31 -5.721 7.668 2.403 1.00 1.00 C ATOM 471 O HIS A 31 -6.068 8.016 3.533 1.00 1.00 O ATOM 472 CB HIS A 31 -7.677 8.838 1.393 1.00 1.00 C ATOM 473 CG HIS A 31 -8.244 9.384 0.109 1.00 1.00 C ATOM 474 ND1 HIS A 31 -9.293 8.769 -0.557 1.00 1.00 N ATOM 475 CD2 HIS A 31 -7.919 10.486 -0.644 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.559 9.497 -1.658 1.00 1.00 C ATOM 477 NE2 HIS A 31 -8.750 10.555 -1.759 1.00 1.00 N ATOM 0 H HIS A 31 -5.589 7.976 -0.787 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.595 9.291 1.017 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.268 7.987 1.731 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.730 9.594 2.177 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.137 11.192 -0.407 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.332 9.255 -2.372 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -8.743 11.261 -2.495 1.00 1.00 H new ATOM 485 N ALA A 32 -4.895 6.648 2.187 1.00 1.00 N ATOM 486 CA ALA A 32 -4.350 5.879 3.300 1.00 1.00 C ATOM 487 C ALA A 32 -3.492 6.779 4.180 1.00 1.00 C ATOM 488 O ALA A 32 -3.041 7.835 3.740 1.00 1.00 O ATOM 489 CB ALA A 32 -3.508 4.715 2.774 1.00 1.00 C ATOM 0 H ALA A 32 -4.592 6.338 1.264 1.00 1.00 H new ATOM 0 HA ALA A 32 -5.175 5.481 3.890 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -3.106 4.148 3.614 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -4.131 4.063 2.161 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.686 5.103 2.172 1.00 1.00 H new ATOM 495 N ARG A 33 -3.270 6.363 5.422 1.00 1.00 N ATOM 496 CA ARG A 33 -2.470 7.164 6.347 1.00 1.00 C ATOM 497 C ARG A 33 -0.978 7.002 6.073 1.00 1.00 C ATOM 498 O ARG A 33 -0.234 7.982 6.047 1.00 1.00 O ATOM 499 CB ARG A 33 -2.757 6.748 7.789 1.00 1.00 C ATOM 500 CG ARG A 33 -4.263 6.837 8.052 1.00 1.00 C ATOM 501 CD ARG A 33 -4.682 8.305 8.124 1.00 1.00 C ATOM 502 NE ARG A 33 -6.006 8.424 8.725 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.775 9.482 8.490 1.00 1.00 C ATOM 504 NH1 ARG A 33 -6.349 10.437 7.709 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.957 9.565 9.038 1.00 1.00 N ATOM 0 H ARG A 33 -3.626 5.489 5.809 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.744 8.209 6.199 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.405 5.731 7.963 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.217 7.395 8.480 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.812 6.330 7.259 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.511 6.331 8.985 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.957 8.869 8.711 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.689 8.738 7.124 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.347 7.682 9.336 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.426 10.371 7.279 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.939 11.249 7.528 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.291 8.818 9.647 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.547 10.377 8.857 1.00 1.00 H new ATOM 519 N SER A 34 -0.543 5.759 5.889 1.00 1.00 N ATOM 520 CA SER A 34 0.871 5.487 5.658 1.00 1.00 C ATOM 521 C SER A 34 1.081 4.580 4.446 1.00 1.00 C ATOM 522 O SER A 34 2.218 4.289 4.071 1.00 1.00 O ATOM 523 CB SER A 34 1.465 4.822 6.896 1.00 1.00 C ATOM 524 OG SER A 34 0.440 4.616 7.857 1.00 1.00 O ATOM 0 H SER A 34 -1.142 4.933 5.895 1.00 1.00 H new ATOM 0 HA SER A 34 1.369 6.436 5.459 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.923 3.870 6.627 1.00 1.00 H new ATOM 0 HB3 SER A 34 2.253 5.448 7.316 1.00 1.00 H new ATOM 0 HG SER A 34 0.452 3.682 8.153 1.00 1.00 H new ATOM 530 N GLY A 35 -0.010 4.135 3.837 1.00 1.00 N ATOM 531 CA GLY A 35 0.085 3.257 2.677 1.00 1.00 C ATOM 532 C GLY A 35 1.291 2.327 2.792 1.00 1.00 C ATOM 533 O GLY A 35 2.430 2.745 2.577 1.00 1.00 O ATOM 0 H GLY A 35 -0.962 4.364 4.123 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.827 2.667 2.588 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.168 3.855 1.769 1.00 1.00 H new ATOM 537 N GLU A 36 1.033 1.068 3.126 1.00 1.00 N ATOM 538 CA GLU A 36 2.105 0.089 3.271 1.00 1.00 C ATOM 539 C GLU A 36 1.988 -0.980 2.190 1.00 1.00 C ATOM 540 O GLU A 36 0.930 -1.585 2.015 1.00 1.00 O ATOM 541 CB GLU A 36 2.044 -0.562 4.656 1.00 1.00 C ATOM 542 CG GLU A 36 2.292 0.500 5.730 1.00 1.00 C ATOM 543 CD GLU A 36 3.719 1.029 5.623 1.00 1.00 C ATOM 544 OE1 GLU A 36 4.527 0.373 4.986 1.00 1.00 O ATOM 545 OE2 GLU A 36 3.982 2.082 6.179 1.00 1.00 O ATOM 0 H GLU A 36 0.097 0.702 3.301 1.00 1.00 H new ATOM 0 HA GLU A 36 3.062 0.600 3.163 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.070 -1.028 4.808 1.00 1.00 H new ATOM 0 HB3 GLU A 36 2.791 -1.352 4.731 1.00 1.00 H new ATOM 0 HG2 GLU A 36 1.582 1.319 5.614 1.00 1.00 H new ATOM 0 HG3 GLU A 36 2.127 0.074 6.719 1.00 1.00 H new ATOM 552 N CYS A 37 3.077 -1.201 1.461 1.00 1.00 N ATOM 553 CA CYS A 37 3.082 -2.192 0.390 1.00 1.00 C ATOM 554 C CYS A 37 3.809 -3.466 0.812 1.00 1.00 C ATOM 555 O CYS A 37 4.858 -3.412 1.456 1.00 1.00 O ATOM 556 CB CYS A 37 3.763 -1.607 -0.845 1.00 1.00 C ATOM 557 SG CYS A 37 2.632 -0.470 -1.683 1.00 1.00 S ATOM 0 H CYS A 37 3.962 -0.711 1.591 1.00 1.00 H new ATOM 0 HA CYS A 37 2.047 -2.448 0.163 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.674 -1.082 -0.556 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.058 -2.408 -1.523 1.00 1.00 H new ATOM 0 HG CYS A 37 3.085 0.744 -1.584 1.00 1.00 H new ATOM 562 N PHE A 38 3.248 -4.611 0.432 1.00 1.00 N ATOM 563 CA PHE A 38 3.849 -5.897 0.766 1.00 1.00 C ATOM 564 C PHE A 38 4.013 -6.745 -0.489 1.00 1.00 C ATOM 565 O PHE A 38 3.378 -6.486 -1.511 1.00 1.00 O ATOM 566 CB PHE A 38 2.975 -6.644 1.776 1.00 1.00 C ATOM 567 CG PHE A 38 2.861 -5.834 3.043 1.00 1.00 C ATOM 568 CD1 PHE A 38 1.906 -4.816 3.137 1.00 1.00 C ATOM 569 CD2 PHE A 38 3.710 -6.100 4.124 1.00 1.00 C ATOM 570 CE1 PHE A 38 1.799 -4.062 4.313 1.00 1.00 C ATOM 571 CE2 PHE A 38 3.604 -5.347 5.299 1.00 1.00 C ATOM 572 CZ PHE A 38 2.649 -4.328 5.394 1.00 1.00 C ATOM 0 H PHE A 38 2.383 -4.674 -0.105 1.00 1.00 H new ATOM 0 HA PHE A 38 4.829 -5.715 1.206 1.00 1.00 H new ATOM 0 HB2 PHE A 38 1.985 -6.821 1.355 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.407 -7.620 1.994 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.251 -4.611 2.303 1.00 1.00 H new ATOM 0 HD2 PHE A 38 4.447 -6.886 4.051 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.062 -3.276 4.386 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.259 -5.552 6.133 1.00 1.00 H new ATOM 0 HZ PHE A 38 2.568 -3.747 6.301 1.00 1.00 H new ATOM 582 N TYR A 39 4.866 -7.760 -0.406 1.00 1.00 N ATOM 583 CA TYR A 39 5.102 -8.641 -1.543 1.00 1.00 C ATOM 584 C TYR A 39 4.171 -9.846 -1.485 1.00 1.00 C ATOM 585 O TYR A 39 4.055 -10.503 -0.451 1.00 1.00 O ATOM 586 CB TYR A 39 6.557 -9.116 -1.544 1.00 1.00 C ATOM 587 CG TYR A 39 7.478 -7.923 -1.624 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.674 -7.114 -0.498 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.135 -7.624 -2.823 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.527 -6.007 -0.571 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.988 -6.517 -2.898 1.00 1.00 C ATOM 592 CZ TYR A 39 9.185 -5.708 -1.771 1.00 1.00 C ATOM 593 OH TYR A 39 10.026 -4.617 -1.844 1.00 1.00 O ATOM 0 H TYR A 39 5.402 -7.992 0.430 1.00 1.00 H new ATOM 0 HA TYR A 39 4.903 -8.085 -2.459 1.00 1.00 H new ATOM 0 HB2 TYR A 39 6.764 -9.688 -0.640 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.733 -9.781 -2.389 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.167 -7.344 0.427 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.984 -8.248 -3.691 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.678 -5.383 0.298 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.494 -6.286 -3.824 1.00 1.00 H new ATOM 0 HH TYR A 39 10.402 -4.554 -2.747 1.00 1.00 H new ATOM 603 N ASP A 40 3.509 -10.131 -2.602 1.00 1.00 N ATOM 604 CA ASP A 40 2.591 -11.263 -2.666 1.00 1.00 C ATOM 605 C ASP A 40 3.267 -12.464 -3.318 1.00 1.00 C ATOM 606 O ASP A 40 4.444 -12.410 -3.672 1.00 1.00 O ATOM 607 CB ASP A 40 1.345 -10.880 -3.467 1.00 1.00 C ATOM 608 CG ASP A 40 1.735 -10.525 -4.898 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.855 -10.825 -5.278 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.907 -9.959 -5.593 1.00 1.00 O ATOM 0 H ASP A 40 3.590 -9.599 -3.468 1.00 1.00 H new ATOM 0 HA ASP A 40 2.302 -11.530 -1.650 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.635 -11.707 -3.469 1.00 1.00 H new ATOM 0 HB3 ASP A 40 0.846 -10.033 -2.996 1.00 1.00 H new ATOM 615 N GLU A 41 2.514 -13.549 -3.474 1.00 1.00 N ATOM 616 CA GLU A 41 3.050 -14.758 -4.087 1.00 1.00 C ATOM 617 C GLU A 41 3.422 -14.501 -5.542 1.00 1.00 C ATOM 618 O GLU A 41 4.346 -15.114 -6.076 1.00 1.00 O ATOM 619 CB GLU A 41 2.017 -15.884 -4.013 1.00 1.00 C ATOM 620 CG GLU A 41 1.720 -16.213 -2.550 1.00 1.00 C ATOM 621 CD GLU A 41 2.962 -16.791 -1.883 1.00 1.00 C ATOM 622 OE1 GLU A 41 3.851 -17.219 -2.601 1.00 1.00 O ATOM 623 OE2 GLU A 41 3.007 -16.799 -0.664 1.00 1.00 O ATOM 0 H GLU A 41 1.538 -13.615 -3.186 1.00 1.00 H new ATOM 0 HA GLU A 41 3.947 -15.052 -3.541 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.101 -15.585 -4.522 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.392 -16.769 -4.526 1.00 1.00 H new ATOM 0 HG2 GLU A 41 1.400 -15.313 -2.024 1.00 1.00 H new ATOM 0 HG3 GLU A 41 0.899 -16.927 -2.489 1.00 1.00 H new ATOM 630 N LYS A 42 2.695 -13.587 -6.181 1.00 1.00 N ATOM 631 CA LYS A 42 2.956 -13.255 -7.577 1.00 1.00 C ATOM 632 C LYS A 42 4.147 -12.309 -7.691 1.00 1.00 C ATOM 633 O LYS A 42 4.423 -11.770 -8.762 1.00 1.00 O ATOM 634 CB LYS A 42 1.722 -12.592 -8.194 1.00 1.00 C ATOM 635 CG LYS A 42 0.502 -13.494 -7.999 1.00 1.00 C ATOM 636 CD LYS A 42 -0.708 -12.874 -8.701 1.00 1.00 C ATOM 637 CE LYS A 42 -1.962 -13.686 -8.371 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.397 -13.384 -6.979 1.00 1.00 N ATOM 0 H LYS A 42 1.926 -13.067 -5.757 1.00 1.00 H new ATOM 0 HA LYS A 42 3.184 -14.177 -8.112 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.547 -11.622 -7.729 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.887 -12.411 -9.256 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.702 -14.486 -8.404 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.295 -13.619 -6.936 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -0.837 -11.840 -8.381 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -0.547 -12.856 -9.779 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.760 -13.444 -9.073 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -1.757 -14.751 -8.476 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.369 -13.725 -6.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -1.762 -13.859 -6.306 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.364 -12.357 -6.820 1.00 1.00 H new ATOM 652 N ARG A 43 4.845 -12.110 -6.579 1.00 1.00 N ATOM 653 CA ARG A 43 5.999 -11.219 -6.562 1.00 1.00 C ATOM 654 C ARG A 43 5.578 -9.798 -6.917 1.00 1.00 C ATOM 655 O ARG A 43 6.410 -8.960 -7.268 1.00 1.00 O ATOM 656 CB ARG A 43 7.058 -11.708 -7.556 1.00 1.00 C ATOM 657 CG ARG A 43 7.218 -13.224 -7.422 1.00 1.00 C ATOM 658 CD ARG A 43 7.522 -13.580 -5.966 1.00 1.00 C ATOM 659 NE ARG A 43 8.340 -12.540 -5.352 1.00 1.00 N ATOM 660 CZ ARG A 43 9.188 -12.823 -4.369 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.305 -14.051 -3.940 1.00 1.00 N ATOM 662 NH2 ARG A 43 9.909 -11.875 -3.834 1.00 1.00 N ATOM 0 H ARG A 43 4.634 -12.550 -5.683 1.00 1.00 H new ATOM 0 HA ARG A 43 6.423 -11.222 -5.558 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.764 -11.451 -8.574 1.00 1.00 H new ATOM 0 HB3 ARG A 43 8.010 -11.212 -7.364 1.00 1.00 H new ATOM 0 HG2 ARG A 43 6.307 -13.726 -7.747 1.00 1.00 H new ATOM 0 HG3 ARG A 43 8.023 -13.574 -8.068 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.591 -13.696 -5.411 1.00 1.00 H new ATOM 0 HD3 ARG A 43 8.042 -14.537 -5.919 1.00 1.00 H new ATOM 0 HE ARG A 43 8.260 -11.579 -5.683 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.745 -14.793 -4.360 1.00 1.00 H new ATOM 0 HH12 ARG A 43 9.956 -14.268 -3.185 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.822 -10.916 -4.171 1.00 1.00 H new ATOM 0 HH22 ARG A 43 10.560 -12.093 -3.079 1.00 1.00 H new ATOM 676 N ASN A 44 4.279 -9.533 -6.823 1.00 1.00 N ATOM 677 CA ASN A 44 3.753 -8.207 -7.126 1.00 1.00 C ATOM 678 C ASN A 44 3.620 -7.389 -5.847 1.00 1.00 C ATOM 679 O ASN A 44 3.413 -7.939 -4.766 1.00 1.00 O ATOM 680 CB ASN A 44 2.385 -8.329 -7.806 1.00 1.00 C ATOM 681 CG ASN A 44 2.416 -7.639 -9.165 1.00 1.00 C ATOM 682 OD1 ASN A 44 3.397 -7.759 -9.901 1.00 1.00 O ATOM 683 ND2 ASN A 44 1.396 -6.922 -9.547 1.00 1.00 N ATOM 0 H ASN A 44 3.575 -10.215 -6.541 1.00 1.00 H new ATOM 0 HA ASN A 44 4.445 -7.702 -7.800 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.123 -9.380 -7.928 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.616 -7.879 -7.178 1.00 1.00 H new ATOM 0 HD21 ASN A 44 1.409 -6.460 -10.456 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.585 -6.824 -8.937 1.00 1.00 H new ATOM 690 N LEU A 45 3.744 -6.072 -5.977 1.00 1.00 N ATOM 691 CA LEU A 45 3.643 -5.188 -4.821 1.00 1.00 C ATOM 692 C LEU A 45 2.188 -4.810 -4.558 1.00 1.00 C ATOM 693 O LEU A 45 1.602 -4.006 -5.285 1.00 1.00 O ATOM 694 CB LEU A 45 4.469 -3.922 -5.059 1.00 1.00 C ATOM 695 CG LEU A 45 5.873 -4.310 -5.527 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.672 -3.046 -5.849 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.582 -5.090 -4.416 1.00 1.00 C ATOM 0 H LEU A 45 3.913 -5.596 -6.863 1.00 1.00 H new ATOM 0 HA LEU A 45 4.030 -5.715 -3.949 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.985 -3.294 -5.807 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.529 -3.336 -4.142 1.00 1.00 H new ATOM 0 HG LEU A 45 5.799 -4.931 -6.420 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.672 -3.323 -6.182 1.00 1.00 H new ATOM 0 HD12 LEU A 45 6.168 -2.488 -6.638 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.746 -2.425 -4.956 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.583 -5.367 -4.748 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.655 -4.468 -3.524 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.014 -5.991 -4.184 1.00 1.00 H new ATOM 709 N GLN A 46 1.610 -5.394 -3.512 1.00 1.00 N ATOM 710 CA GLN A 46 0.223 -5.112 -3.160 1.00 1.00 C ATOM 711 C GLN A 46 0.139 -3.906 -2.228 1.00 1.00 C ATOM 712 O GLN A 46 0.762 -3.885 -1.167 1.00 1.00 O ATOM 713 CB GLN A 46 -0.400 -6.333 -2.480 1.00 1.00 C ATOM 714 CG GLN A 46 -0.594 -7.446 -3.512 1.00 1.00 C ATOM 715 CD GLN A 46 -1.697 -7.063 -4.492 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.390 -6.066 -4.290 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.903 -7.801 -5.549 1.00 1.00 N ATOM 0 H GLN A 46 2.077 -6.061 -2.898 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.326 -4.886 -4.074 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.243 -6.680 -1.671 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.358 -6.065 -2.033 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.338 -7.620 -4.050 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.851 -8.378 -3.009 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -1.328 -8.627 -5.714 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.639 -7.552 -6.209 1.00 1.00 H new ATOM 726 N CYS A 47 -0.634 -2.904 -2.635 1.00 1.00 N ATOM 727 CA CYS A 47 -0.790 -1.696 -1.833 1.00 1.00 C ATOM 728 C CYS A 47 -1.846 -1.899 -0.750 1.00 1.00 C ATOM 729 O CYS A 47 -3.040 -1.987 -1.040 1.00 1.00 O ATOM 730 CB CYS A 47 -1.196 -0.526 -2.730 1.00 1.00 C ATOM 731 SG CYS A 47 -0.038 -0.396 -4.114 1.00 1.00 S ATOM 0 H CYS A 47 -1.159 -2.904 -3.510 1.00 1.00 H new ATOM 0 HA CYS A 47 0.164 -1.476 -1.354 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.209 -0.674 -3.103 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.200 0.401 -2.157 1.00 1.00 H new ATOM 0 HG CYS A 47 -0.702 -0.264 -5.224 1.00 1.00 H new ATOM 736 N ILE A 48 -1.401 -1.969 0.501 1.00 1.00 N ATOM 737 CA ILE A 48 -2.318 -2.153 1.619 1.00 1.00 C ATOM 738 C ILE A 48 -2.465 -0.858 2.411 1.00 1.00 C ATOM 739 O ILE A 48 -1.547 -0.445 3.120 1.00 1.00 O ATOM 740 CB ILE A 48 -1.804 -3.259 2.543 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.517 -4.519 1.722 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.865 -3.572 3.599 1.00 1.00 C ATOM 743 CD1 ILE A 48 -1.145 -5.667 2.661 1.00 1.00 C ATOM 0 H ILE A 48 -0.418 -1.902 0.764 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.292 -2.436 1.220 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.888 -2.927 3.032 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.393 -4.788 1.131 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.704 -4.331 1.020 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.501 -4.360 4.258 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -3.072 -2.676 4.184 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.780 -3.904 3.108 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.941 -6.564 2.076 1.00 1.00 H new ATOM 0 HD12 ILE A 48 -0.257 -5.396 3.232 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.972 -5.860 3.345 1.00 1.00 H new ATOM 755 N CYS A 49 -3.625 -0.221 2.286 1.00 1.00 N ATOM 756 CA CYS A 49 -3.880 1.030 2.994 1.00 1.00 C ATOM 757 C CYS A 49 -4.041 0.776 4.490 1.00 1.00 C ATOM 758 O CYS A 49 -4.886 -0.017 4.908 1.00 1.00 O ATOM 759 CB CYS A 49 -5.146 1.687 2.449 1.00 1.00 C ATOM 760 SG CYS A 49 -4.993 1.908 0.659 1.00 1.00 S ATOM 0 H CYS A 49 -4.398 -0.547 1.706 1.00 1.00 H new ATOM 0 HA CYS A 49 -3.029 1.694 2.839 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -6.015 1.070 2.676 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -5.305 2.651 2.932 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.894 1.192 0.055 1.00 1.00 H new ATOM 765 N ASP A 50 -3.221 1.449 5.291 1.00 1.00 N ATOM 766 CA ASP A 50 -3.280 1.289 6.742 1.00 1.00 C ATOM 767 C ASP A 50 -3.975 2.474 7.398 1.00 1.00 C ATOM 768 O ASP A 50 -3.863 3.607 6.931 1.00 1.00 O ATOM 769 CB ASP A 50 -1.869 1.172 7.314 1.00 1.00 C ATOM 770 CG ASP A 50 -1.153 2.512 7.179 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.809 3.530 7.330 1.00 1.00 O ATOM 772 OD2 ASP A 50 0.042 2.502 6.935 1.00 1.00 O ATOM 0 H ASP A 50 -2.512 2.106 4.964 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.848 0.382 6.952 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -1.913 0.875 8.362 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.314 0.396 6.786 1.00 1.00 H new ATOM 777 N TYR A 51 -4.677 2.211 8.497 1.00 1.00 N ATOM 778 CA TYR A 51 -5.356 3.277 9.227 1.00 1.00 C ATOM 779 C TYR A 51 -4.672 3.517 10.565 1.00 1.00 C ATOM 780 O TYR A 51 -4.941 2.819 11.541 1.00 1.00 O ATOM 781 CB TYR A 51 -6.825 2.920 9.476 1.00 1.00 C ATOM 782 CG TYR A 51 -7.604 3.024 8.190 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.254 2.230 7.095 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.684 3.913 8.096 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.981 2.322 5.903 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.410 4.006 6.903 1.00 1.00 C ATOM 787 CZ TYR A 51 -9.059 3.210 5.806 1.00 1.00 C ATOM 788 OH TYR A 51 -9.775 3.301 4.631 1.00 1.00 O ATOM 0 H TYR A 51 -4.790 1.280 8.898 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.307 4.181 8.619 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -6.900 1.909 9.876 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.249 3.590 10.223 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.422 1.545 7.169 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.955 4.525 8.943 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.710 1.708 5.057 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.241 4.692 6.829 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.490 3.963 4.734 1.00 1.00 H new ATOM 798 N CYS A 52 -3.792 4.510 10.607 1.00 1.00 N ATOM 799 CA CYS A 52 -3.093 4.844 11.843 1.00 1.00 C ATOM 800 C CYS A 52 -1.975 3.847 12.147 1.00 1.00 C ATOM 801 O CYS A 52 -0.799 4.211 12.179 1.00 1.00 O ATOM 802 CB CYS A 52 -4.088 4.861 13.002 1.00 1.00 C ATOM 803 SG CYS A 52 -5.664 5.539 12.426 1.00 1.00 S ATOM 0 H CYS A 52 -3.546 5.094 9.807 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.642 5.828 11.718 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -4.232 3.852 13.388 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -3.698 5.463 13.823 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.515 5.553 13.408 1.00 1.00 H new ATOM 808 N GLU A 53 -2.347 2.593 12.387 1.00 1.00 N ATOM 809 CA GLU A 53 -1.361 1.560 12.697 1.00 1.00 C ATOM 810 C GLU A 53 -0.689 1.049 11.427 1.00 1.00 C ATOM 811 O GLU A 53 -1.334 0.436 10.575 1.00 1.00 O ATOM 812 CB GLU A 53 -2.034 0.396 13.425 1.00 1.00 C ATOM 813 CG GLU A 53 -2.640 0.897 14.739 1.00 1.00 C ATOM 814 CD GLU A 53 -1.534 1.360 15.681 1.00 1.00 C ATOM 815 OE1 GLU A 53 -0.398 0.975 15.461 1.00 1.00 O ATOM 816 OE2 GLU A 53 -1.841 2.091 16.608 1.00 1.00 O ATOM 0 H GLU A 53 -3.314 2.269 12.373 1.00 1.00 H new ATOM 0 HA GLU A 53 -0.599 2.000 13.340 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -2.811 -0.039 12.797 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -1.307 -0.391 13.624 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -3.328 1.719 14.541 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -3.219 0.102 15.208 1.00 1.00 H new ATOM 823 N TYR A 54 0.611 1.303 11.309 1.00 1.00 N ATOM 824 CA TYR A 54 1.363 0.863 10.140 1.00 1.00 C ATOM 825 C TYR A 54 1.893 -0.552 10.346 1.00 1.00 C ATOM 826 CB TYR A 54 2.534 1.815 9.882 1.00 1.00 C ATOM 827 CG TYR A 54 3.559 1.660 10.980 1.00 1.00 C ATOM 828 CD1 TYR A 54 3.475 2.451 12.132 1.00 1.00 C ATOM 829 CD2 TYR A 54 4.595 0.728 10.845 1.00 1.00 C ATOM 830 CE1 TYR A 54 4.425 2.308 13.150 1.00 1.00 C ATOM 831 CE2 TYR A 54 5.545 0.585 11.863 1.00 1.00 C ATOM 832 CZ TYR A 54 5.461 1.375 13.016 1.00 1.00 C ATOM 833 OH TYR A 54 6.397 1.235 14.019 1.00 1.00 O ATOM 0 H TYR A 54 1.162 1.808 12.004 1.00 1.00 H new ATOM 0 HA TYR A 54 0.695 0.868 9.279 1.00 1.00 H new ATOM 0 HB2 TYR A 54 2.986 1.599 8.914 1.00 1.00 H new ATOM 0 HB3 TYR A 54 2.178 2.845 9.844 1.00 1.00 H new ATOM 0 HD1 TYR A 54 2.677 3.172 12.235 1.00 1.00 H new ATOM 0 HD2 TYR A 54 4.661 0.119 9.955 1.00 1.00 H new ATOM 0 HE1 TYR A 54 4.359 2.917 14.039 1.00 1.00 H new ATOM 0 HE2 TYR A 54 6.343 -0.135 11.759 1.00 1.00 H new ATOM 0 HH TYR A 54 7.045 0.545 13.767 1.00 1.00 H new TER 843 TYR A 54