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 16 CYS SG : rot -156:sc= 2.27 USER MOD Set 1.2: A 22 CYS SG : rot -127:sc= -3.75! USER MOD Set 1.3: A 37 CYS SG : rot 129:sc= -0.897! USER MOD Set 1.4: A 47 CYS SG : rot -40:sc= 1.6 USER MOD Set 2.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 30 LYS NZ :NH3+ 141:sc= 0.334! (180deg=-1.29!) USER MOD Set 3.1: A 14 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 17 GLN :FLIP amide:sc= -1.2 F(o=-1.8,f=-1.2) USER MOD Set 4.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 CYS SG : rot -130:sc= -0.585 USER MOD Single : A 5 LYS NZ :NH3+ 150:sc= -0.139 (180deg=-1.13) USER MOD Single : A 6 LYS NZ :NH3+ -124:sc= -2.14! (180deg=-3.07!) USER MOD Single : A 10 ASN : amide:sc= -3.67! C(o=-3.7!,f=-8.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 21 GLN : amide:sc= -0.706 K(o=-0.71,f=-3.3!) USER MOD Single : A 23 ASN : amide:sc= -5.03! C(o=-5!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 93:sc= -0.57! USER MOD Single : A 27 LYS NZ :NH3+ -132:sc= -2.74! (180deg=-5.55!) USER MOD Single : A 31 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.029) USER MOD Single : A 34 SER OG : rot 148:sc= 0.00629 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -127:sc= -2.03 (180deg=-4.4!) USER MOD Single : A 44 ASN : amide:sc= -0.125 X(o=-0.13,f=-0.57) USER MOD Single : A 46 GLN : amide:sc= -0.23 K(o=-0.23,f=-2.7!) USER MOD Single : A 49 CYS SG : rot 113:sc= -0.677 USER MOD Single : A 52 CYS SG : rot 180:sc= -1.82! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -12.398 -5.550 10.432 1.00 1.00 N ATOM 2 CA ASP A 2 -12.239 -4.120 10.662 1.00 1.00 C ATOM 3 C ASP A 2 -10.824 -3.807 11.139 1.00 1.00 C ATOM 4 O ASP A 2 -10.633 -3.067 12.104 1.00 1.00 O ATOM 5 CB ASP A 2 -13.248 -3.645 11.710 1.00 1.00 C ATOM 6 CG ASP A 2 -14.665 -3.756 11.158 1.00 1.00 C ATOM 7 OD1 ASP A 2 -14.800 -3.948 9.961 1.00 1.00 O ATOM 8 OD2 ASP A 2 -15.594 -3.649 11.940 1.00 1.00 O ATOM 0 HA ASP A 2 -12.417 -3.598 9.722 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -13.154 -4.244 12.615 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -13.037 -2.612 11.988 1.00 1.00 H new ATOM 13 N LYS A 3 -9.835 -4.374 10.456 1.00 1.00 N ATOM 14 CA LYS A 3 -8.442 -4.149 10.820 1.00 1.00 C ATOM 15 C LYS A 3 -7.923 -2.865 10.181 1.00 1.00 C ATOM 16 O LYS A 3 -8.357 -2.482 9.094 1.00 1.00 O ATOM 17 CB LYS A 3 -7.585 -5.332 10.364 1.00 1.00 C ATOM 18 CG LYS A 3 -8.013 -6.593 11.117 1.00 1.00 C ATOM 19 CD LYS A 3 -7.082 -7.750 10.748 1.00 1.00 C ATOM 20 CE LYS A 3 -7.583 -9.038 11.402 1.00 1.00 C ATOM 21 NZ LYS A 3 -6.548 -10.101 11.263 1.00 1.00 N ATOM 0 H LYS A 3 -9.971 -4.988 9.653 1.00 1.00 H new ATOM 0 HA LYS A 3 -8.380 -4.053 11.904 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -7.695 -5.482 9.290 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -6.531 -5.124 10.550 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -7.981 -6.416 12.192 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -9.043 -6.847 10.866 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -7.046 -7.870 9.665 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -6.066 -7.533 11.079 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -7.800 -8.863 12.456 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -8.514 -9.358 10.934 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -6.888 -10.977 11.708 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -6.362 -10.274 10.255 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -5.671 -9.794 11.729 1.00 1.00 H new ATOM 35 N CYS A 4 -6.993 -2.205 10.863 1.00 1.00 N ATOM 36 CA CYS A 4 -6.423 -0.964 10.351 1.00 1.00 C ATOM 37 C CYS A 4 -5.841 -1.176 8.958 1.00 1.00 C ATOM 38 O CYS A 4 -5.734 -0.237 8.170 1.00 1.00 O ATOM 39 CB CYS A 4 -5.325 -0.467 11.294 1.00 1.00 C ATOM 40 SG CYS A 4 -5.864 -0.667 13.010 1.00 1.00 S ATOM 0 H CYS A 4 -6.620 -2.505 11.764 1.00 1.00 H new ATOM 0 HA CYS A 4 -7.216 -0.219 10.291 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.405 -1.026 11.124 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.104 0.581 11.091 1.00 1.00 H new ATOM 0 HG CYS A 4 -5.683 0.447 13.654 1.00 1.00 H new ATOM 45 N LYS A 5 -5.463 -2.416 8.663 1.00 1.00 N ATOM 46 CA LYS A 5 -4.883 -2.738 7.362 1.00 1.00 C ATOM 47 C LYS A 5 -5.957 -3.196 6.377 1.00 1.00 C ATOM 48 O LYS A 5 -6.778 -4.056 6.694 1.00 1.00 O ATOM 49 CB LYS A 5 -3.840 -3.847 7.511 1.00 1.00 C ATOM 50 CG LYS A 5 -2.781 -3.427 8.531 1.00 1.00 C ATOM 51 CD LYS A 5 -1.958 -2.268 7.967 1.00 1.00 C ATOM 52 CE LYS A 5 -0.639 -2.157 8.734 1.00 1.00 C ATOM 53 NZ LYS A 5 0.172 -3.388 8.509 1.00 1.00 N ATOM 0 H LYS A 5 -5.546 -3.208 9.300 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.413 -1.834 6.976 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.321 -4.771 7.832 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.371 -4.050 6.548 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -3.259 -3.127 9.464 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.130 -4.270 8.763 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -1.762 -2.429 6.907 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -2.518 -1.337 8.049 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.086 -1.278 8.402 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.835 -2.027 9.798 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 1.183 -3.152 8.563 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.058 -4.093 9.238 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.043 -3.778 7.569 1.00 1.00 H new ATOM 67 N LYS A 6 -5.931 -2.624 5.178 1.00 1.00 N ATOM 68 CA LYS A 6 -6.887 -2.994 4.142 1.00 1.00 C ATOM 69 C LYS A 6 -6.178 -3.060 2.795 1.00 1.00 C ATOM 70 O LYS A 6 -5.422 -2.159 2.436 1.00 1.00 O ATOM 71 CB LYS A 6 -8.034 -1.978 4.082 1.00 1.00 C ATOM 72 CG LYS A 6 -8.878 -2.090 5.354 1.00 1.00 C ATOM 73 CD LYS A 6 -10.196 -1.340 5.162 1.00 1.00 C ATOM 74 CE LYS A 6 -9.944 0.165 5.251 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.279 0.481 6.547 1.00 1.00 N ATOM 0 H LYS A 6 -5.262 -1.906 4.901 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.305 -3.972 4.380 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.636 -0.968 3.984 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.653 -2.163 3.204 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.074 -3.138 5.582 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.333 -1.676 6.202 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.631 -1.590 4.194 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -10.914 -1.645 5.923 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.318 0.490 4.420 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -10.886 0.708 5.171 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.842 1.187 7.063 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.202 -0.385 7.118 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.328 0.862 6.366 1.00 1.00 H new ATOM 89 N VAL A 7 -6.412 -4.143 2.062 1.00 1.00 N ATOM 90 CA VAL A 7 -5.780 -4.326 0.760 1.00 1.00 C ATOM 91 C VAL A 7 -6.524 -3.566 -0.335 1.00 1.00 C ATOM 92 O VAL A 7 -7.752 -3.609 -0.415 1.00 1.00 O ATOM 93 CB VAL A 7 -5.740 -5.813 0.409 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.860 -6.025 -0.824 1.00 1.00 C ATOM 95 CG2 VAL A 7 -5.164 -6.598 1.588 1.00 1.00 C ATOM 0 H VAL A 7 -7.031 -4.903 2.345 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.766 -3.930 0.822 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.750 -6.163 0.197 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.832 -7.086 -1.073 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.270 -5.465 -1.665 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.849 -5.675 -0.614 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -5.135 -7.659 1.339 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -4.154 -6.247 1.800 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -5.792 -6.448 2.466 1.00 1.00 H new ATOM 105 N TYR A 8 -5.765 -2.880 -1.185 1.00 1.00 N ATOM 106 CA TYR A 8 -6.354 -2.113 -2.277 1.00 1.00 C ATOM 107 C TYR A 8 -5.746 -2.537 -3.609 1.00 1.00 C ATOM 108 O TYR A 8 -4.858 -1.868 -4.139 1.00 1.00 O ATOM 109 CB TYR A 8 -6.119 -0.617 -2.058 1.00 1.00 C ATOM 110 CG TYR A 8 -7.201 -0.066 -1.160 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.386 0.431 -1.714 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.019 -0.054 0.228 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.390 0.940 -0.882 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.023 0.455 1.062 1.00 1.00 C ATOM 115 CZ TYR A 8 -9.208 0.952 0.507 1.00 1.00 C ATOM 116 OH TYR A 8 -10.198 1.454 1.328 1.00 1.00 O ATOM 0 H TYR A 8 -4.747 -2.840 -1.139 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.426 -2.308 -2.297 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -5.140 -0.453 -1.608 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -6.123 -0.093 -3.014 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.526 0.422 -2.785 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.104 -0.437 0.656 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.304 1.323 -1.311 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.883 0.464 2.133 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.913 1.387 2.263 1.00 1.00 H new ATOM 126 N GLU A 9 -6.227 -3.654 -4.145 1.00 1.00 N ATOM 127 CA GLU A 9 -5.740 -4.149 -5.427 1.00 1.00 C ATOM 128 C GLU A 9 -6.005 -3.127 -6.524 1.00 1.00 C ATOM 129 O GLU A 9 -6.685 -2.126 -6.304 1.00 1.00 O ATOM 130 CB GLU A 9 -6.426 -5.470 -5.774 1.00 1.00 C ATOM 131 CG GLU A 9 -6.128 -6.499 -4.683 1.00 1.00 C ATOM 132 CD GLU A 9 -7.039 -6.267 -3.484 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.939 -5.451 -3.597 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.824 -6.910 -2.470 1.00 1.00 O ATOM 0 H GLU A 9 -6.950 -4.231 -3.714 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.665 -4.314 -5.350 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.502 -5.321 -5.865 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.072 -5.834 -6.739 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.275 -7.507 -5.072 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -5.085 -6.425 -4.377 1.00 1.00 H new ATOM 141 N ASN A 10 -5.469 -3.392 -7.709 1.00 1.00 N ATOM 142 CA ASN A 10 -5.653 -2.486 -8.833 1.00 1.00 C ATOM 143 C ASN A 10 -4.778 -1.255 -8.654 1.00 1.00 C ATOM 144 O ASN A 10 -4.735 -0.384 -9.523 1.00 1.00 O ATOM 145 CB ASN A 10 -7.120 -2.064 -8.937 1.00 1.00 C ATOM 146 CG ASN A 10 -8.027 -3.226 -8.547 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.557 -4.349 -8.370 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.308 -3.020 -8.400 1.00 1.00 N ATOM 0 H ASN A 10 -4.909 -4.219 -7.915 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.366 -3.002 -9.749 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.308 -1.211 -8.285 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.343 -1.744 -9.955 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.922 -3.791 -8.138 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.695 -2.088 -8.547 1.00 1.00 H new ATOM 155 N TYR A 11 -4.087 -1.179 -7.517 1.00 1.00 N ATOM 156 CA TYR A 11 -3.213 -0.039 -7.269 1.00 1.00 C ATOM 157 C TYR A 11 -1.767 -0.447 -6.963 1.00 1.00 C ATOM 158 O TYR A 11 -0.952 0.394 -6.590 1.00 1.00 O ATOM 159 CB TYR A 11 -3.766 0.791 -6.104 1.00 1.00 C ATOM 160 CG TYR A 11 -4.858 1.703 -6.613 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.146 1.199 -6.833 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.584 3.055 -6.863 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.158 2.045 -7.304 1.00 1.00 C ATOM 164 CE2 TYR A 11 -5.597 3.900 -7.333 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.883 3.396 -7.553 1.00 1.00 C ATOM 166 OH TYR A 11 -7.881 4.229 -8.016 1.00 1.00 O ATOM 0 H TYR A 11 -4.114 -1.875 -6.772 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.193 0.550 -8.186 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.158 0.133 -5.328 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.968 1.379 -5.650 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.359 0.158 -6.639 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.591 3.445 -6.693 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.151 1.656 -7.475 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.385 4.941 -7.526 1.00 1.00 H new ATOM 0 HH TYR A 11 -7.523 5.133 -8.135 1.00 1.00 H new ATOM 176 N PRO A 12 -1.425 -1.698 -7.134 1.00 1.00 N ATOM 177 CA PRO A 12 -0.044 -2.202 -6.908 1.00 1.00 C ATOM 178 C PRO A 12 0.811 -1.927 -8.140 1.00 1.00 C ATOM 179 O PRO A 12 0.495 -2.395 -9.233 1.00 1.00 O ATOM 180 CB PRO A 12 -0.243 -3.715 -6.693 1.00 1.00 C ATOM 181 CG PRO A 12 -1.453 -4.093 -7.503 1.00 1.00 C ATOM 182 CD PRO A 12 -2.323 -2.837 -7.583 1.00 1.00 C ATOM 0 HA PRO A 12 0.465 -1.729 -6.068 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.634 -4.274 -7.018 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.393 -3.943 -5.638 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.165 -4.431 -8.498 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.996 -4.913 -7.033 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.687 -2.675 -8.598 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.199 -2.924 -6.940 1.00 1.00 H new ATOM 190 N VAL A 13 1.872 -1.146 -7.974 1.00 1.00 N ATOM 191 CA VAL A 13 2.720 -0.790 -9.109 1.00 1.00 C ATOM 192 C VAL A 13 4.198 -0.900 -8.759 1.00 1.00 C ATOM 193 O VAL A 13 4.586 -0.737 -7.602 1.00 1.00 O ATOM 194 CB VAL A 13 2.420 0.647 -9.536 1.00 1.00 C ATOM 195 CG1 VAL A 13 3.070 0.930 -10.890 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.908 0.845 -9.642 1.00 1.00 C ATOM 0 H VAL A 13 2.164 -0.752 -7.080 1.00 1.00 H new ATOM 0 HA VAL A 13 2.504 -1.486 -9.920 1.00 1.00 H new ATOM 0 HB VAL A 13 2.824 1.334 -8.793 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.854 1.955 -11.190 1.00 1.00 H new ATOM 0 HG12 VAL A 13 4.149 0.795 -10.811 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.672 0.242 -11.636 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.696 1.870 -9.946 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.502 0.155 -10.382 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.447 0.651 -8.673 1.00 1.00 H new ATOM 206 N SER A 14 5.023 -1.158 -9.769 1.00 1.00 N ATOM 207 CA SER A 14 6.458 -1.252 -9.552 1.00 1.00 C ATOM 208 C SER A 14 6.932 -0.022 -8.791 1.00 1.00 C ATOM 209 O SER A 14 7.863 -0.091 -7.989 1.00 1.00 O ATOM 210 CB SER A 14 7.186 -1.345 -10.895 1.00 1.00 C ATOM 211 OG SER A 14 8.566 -1.596 -10.666 1.00 1.00 O ATOM 0 H SER A 14 4.725 -1.304 -10.734 1.00 1.00 H new ATOM 0 HA SER A 14 6.678 -2.148 -8.971 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.755 -2.143 -11.500 1.00 1.00 H new ATOM 0 HB3 SER A 14 7.061 -0.418 -11.454 1.00 1.00 H new ATOM 0 HG SER A 14 9.034 -1.657 -11.525 1.00 1.00 H new ATOM 217 N LYS A 15 6.269 1.105 -9.044 1.00 1.00 N ATOM 218 CA LYS A 15 6.604 2.352 -8.368 1.00 1.00 C ATOM 219 C LYS A 15 6.427 2.192 -6.863 1.00 1.00 C ATOM 220 O LYS A 15 7.091 2.865 -6.075 1.00 1.00 O ATOM 221 CB LYS A 15 5.702 3.482 -8.872 1.00 1.00 C ATOM 222 CG LYS A 15 6.068 3.829 -10.317 1.00 1.00 C ATOM 223 CD LYS A 15 5.128 4.920 -10.836 1.00 1.00 C ATOM 224 CE LYS A 15 5.325 6.198 -10.019 1.00 1.00 C ATOM 225 NZ LYS A 15 4.935 7.378 -10.842 1.00 1.00 N ATOM 0 H LYS A 15 5.500 1.178 -9.710 1.00 1.00 H new ATOM 0 HA LYS A 15 7.643 2.599 -8.584 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.657 3.179 -8.814 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.815 4.361 -8.237 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.102 4.170 -10.369 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.993 2.941 -10.945 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.328 5.115 -11.890 1.00 1.00 H new ATOM 0 HD3 LYS A 15 4.093 4.586 -10.764 1.00 1.00 H new ATOM 0 HE2 LYS A 15 4.723 6.159 -9.111 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.366 6.286 -9.707 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.069 8.248 -10.287 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 5.528 7.417 -11.696 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 3.936 7.294 -11.118 1.00 1.00 H new ATOM 239 N CYS A 16 5.529 1.294 -6.472 1.00 1.00 N ATOM 240 CA CYS A 16 5.274 1.050 -5.059 1.00 1.00 C ATOM 241 C CYS A 16 6.516 0.466 -4.395 1.00 1.00 C ATOM 242 O CYS A 16 6.707 0.602 -3.186 1.00 1.00 O ATOM 243 CB CYS A 16 4.094 0.088 -4.896 1.00 1.00 C ATOM 244 SG CYS A 16 2.648 0.764 -5.751 1.00 1.00 S ATOM 0 H CYS A 16 4.970 0.727 -7.109 1.00 1.00 H new ATOM 0 HA CYS A 16 5.028 1.997 -4.578 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.348 -0.890 -5.305 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.871 -0.056 -3.839 1.00 1.00 H new ATOM 0 HG CYS A 16 1.565 0.274 -5.225 1.00 1.00 H new ATOM 249 N GLN A 17 7.362 -0.179 -5.192 1.00 1.00 N ATOM 250 CA GLN A 17 8.593 -0.755 -4.669 1.00 1.00 C ATOM 251 C GLN A 17 9.267 0.232 -3.724 1.00 1.00 C ATOM 252 O GLN A 17 10.143 -0.137 -2.942 1.00 1.00 O ATOM 253 CB GLN A 17 9.540 -1.100 -5.822 1.00 1.00 C ATOM 254 CG GLN A 17 10.114 0.189 -6.411 1.00 1.00 C ATOM 255 CD GLN A 17 10.652 -0.070 -7.814 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.195 0.628 -8.817 1.00 1.00 O flip ATOM 257 NE2 GLN A 17 11.510 -0.933 -8.002 1.00 1.00 N flip ATOM 0 H GLN A 17 7.219 -0.315 -6.193 1.00 1.00 H new ATOM 0 HA GLN A 17 8.353 -1.666 -4.121 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.347 -1.741 -5.465 1.00 1.00 H new ATOM 0 HB3 GLN A 17 9.006 -1.658 -6.591 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.342 0.958 -6.445 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.912 0.567 -5.771 1.00 1.00 H new ATOM 0 HE21 GLN A 17 11.866 -1.478 -7.217 1.00 1.00 H new ATOM 0 HE22 GLN A 17 11.865 -1.103 -8.943 1.00 1.00 H new ATOM 266 N LEU A 18 8.847 1.492 -3.805 1.00 1.00 N ATOM 267 CA LEU A 18 9.396 2.531 -2.943 1.00 1.00 C ATOM 268 C LEU A 18 8.411 2.871 -1.832 1.00 1.00 C ATOM 269 O LEU A 18 7.405 3.539 -2.067 1.00 1.00 O ATOM 270 CB LEU A 18 9.695 3.791 -3.762 1.00 1.00 C ATOM 271 CG LEU A 18 11.010 3.611 -4.523 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.996 4.486 -5.778 1.00 1.00 C ATOM 273 CD2 LEU A 18 12.177 4.027 -3.626 1.00 1.00 C ATOM 0 H LEU A 18 8.132 1.816 -4.456 1.00 1.00 H new ATOM 0 HA LEU A 18 10.320 2.160 -2.500 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.882 3.983 -4.462 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.760 4.657 -3.104 1.00 1.00 H new ATOM 0 HG LEU A 18 11.125 2.566 -4.810 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.933 4.358 -6.321 1.00 1.00 H new ATOM 0 HD12 LEU A 18 10.163 4.192 -6.417 1.00 1.00 H new ATOM 0 HD13 LEU A 18 10.882 5.531 -5.491 1.00 1.00 H new ATOM 0 HD21 LEU A 18 13.115 3.899 -4.167 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.062 5.073 -3.341 1.00 1.00 H new ATOM 0 HD23 LEU A 18 12.187 3.406 -2.730 1.00 1.00 H new ATOM 285 N ALA A 19 8.703 2.404 -0.623 1.00 1.00 N ATOM 286 CA ALA A 19 7.833 2.672 0.517 1.00 1.00 C ATOM 287 C ALA A 19 7.396 4.132 0.522 1.00 1.00 C ATOM 288 O ALA A 19 6.436 4.500 1.198 1.00 1.00 O ATOM 289 CB ALA A 19 8.562 2.346 1.820 1.00 1.00 C ATOM 0 H ALA A 19 9.527 1.843 -0.408 1.00 1.00 H new ATOM 0 HA ALA A 19 6.948 2.041 0.433 1.00 1.00 H new ATOM 0 HB1 ALA A 19 7.905 2.549 2.665 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.845 1.293 1.825 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.457 2.963 1.900 1.00 1.00 H new ATOM 295 N ASN A 20 8.101 4.958 -0.243 1.00 1.00 N ATOM 296 CA ASN A 20 7.775 6.376 -0.318 1.00 1.00 C ATOM 297 C ASN A 20 6.595 6.589 -1.259 1.00 1.00 C ATOM 298 O ASN A 20 5.646 7.301 -0.933 1.00 1.00 O ATOM 299 CB ASN A 20 8.986 7.168 -0.818 1.00 1.00 C ATOM 300 CG ASN A 20 10.117 7.090 0.203 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.876 7.193 1.406 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.343 6.912 -0.208 1.00 1.00 N ATOM 0 H ASN A 20 8.896 4.673 -0.815 1.00 1.00 H new ATOM 0 HA ASN A 20 7.507 6.729 0.678 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.321 6.770 -1.776 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.707 8.208 -0.985 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.105 6.858 0.468 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.539 6.827 -1.205 1.00 1.00 H new ATOM 309 N GLN A 21 6.660 5.955 -2.425 1.00 1.00 N ATOM 310 CA GLN A 21 5.585 6.061 -3.405 1.00 1.00 C ATOM 311 C GLN A 21 4.286 5.503 -2.829 1.00 1.00 C ATOM 312 O GLN A 21 3.209 6.058 -3.043 1.00 1.00 O ATOM 313 CB GLN A 21 5.956 5.278 -4.666 1.00 1.00 C ATOM 314 CG GLN A 21 7.082 6.002 -5.406 1.00 1.00 C ATOM 315 CD GLN A 21 6.554 7.292 -6.023 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.353 7.561 -5.968 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.383 8.110 -6.610 1.00 1.00 N ATOM 0 H GLN A 21 7.441 5.366 -2.714 1.00 1.00 H new ATOM 0 HA GLN A 21 5.443 7.113 -3.654 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.272 4.269 -4.400 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.085 5.179 -5.314 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.897 6.225 -4.717 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.490 5.357 -6.184 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.377 7.884 -6.654 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.038 8.975 -7.025 1.00 1.00 H new ATOM 326 N CYS A 22 4.403 4.393 -2.107 1.00 1.00 N ATOM 327 CA CYS A 22 3.238 3.731 -1.528 1.00 1.00 C ATOM 328 C CYS A 22 2.380 4.699 -0.719 1.00 1.00 C ATOM 329 O CYS A 22 1.200 4.893 -1.015 1.00 1.00 O ATOM 330 CB CYS A 22 3.692 2.591 -0.618 1.00 1.00 C ATOM 331 SG CYS A 22 4.871 1.545 -1.510 1.00 1.00 S ATOM 0 H CYS A 22 5.292 3.933 -1.909 1.00 1.00 H new ATOM 0 HA CYS A 22 2.637 3.345 -2.351 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.154 2.993 0.284 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.833 2.000 -0.300 1.00 1.00 H new ATOM 0 HG CYS A 22 4.475 0.308 -1.463 1.00 1.00 H new ATOM 336 N ASN A 23 2.970 5.290 0.314 1.00 1.00 N ATOM 337 CA ASN A 23 2.228 6.188 1.195 1.00 1.00 C ATOM 338 C ASN A 23 1.821 7.474 0.477 1.00 1.00 C ATOM 339 O ASN A 23 0.692 7.941 0.621 1.00 1.00 O ATOM 340 CB ASN A 23 3.074 6.529 2.422 1.00 1.00 C ATOM 341 CG ASN A 23 4.153 7.542 2.055 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.799 7.414 1.015 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.391 8.546 2.854 1.00 1.00 N ATOM 0 H ASN A 23 3.952 5.166 0.562 1.00 1.00 H new ATOM 0 HA ASN A 23 1.318 5.673 1.505 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.438 6.934 3.210 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.535 5.624 2.818 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.113 9.226 2.617 1.00 1.00 H new ATOM 0 HD22 ASN A 23 3.855 8.651 3.715 1.00 1.00 H new ATOM 350 N TYR A 24 2.743 8.044 -0.291 1.00 1.00 N ATOM 351 CA TYR A 24 2.454 9.277 -1.018 1.00 1.00 C ATOM 352 C TYR A 24 1.357 9.053 -2.055 1.00 1.00 C ATOM 353 O TYR A 24 0.370 9.788 -2.098 1.00 1.00 O ATOM 354 CB TYR A 24 3.717 9.777 -1.718 1.00 1.00 C ATOM 355 CG TYR A 24 4.412 10.790 -0.840 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.090 12.148 -0.947 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.379 10.371 0.083 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.734 13.088 -0.133 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.023 11.310 0.898 1.00 1.00 C ATOM 360 CZ TYR A 24 5.700 12.668 0.790 1.00 1.00 C ATOM 361 OH TYR A 24 6.334 13.594 1.593 1.00 1.00 O ATOM 0 H TYR A 24 3.686 7.679 -0.426 1.00 1.00 H new ATOM 0 HA TYR A 24 2.111 10.022 -0.300 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.385 8.941 -1.926 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.460 10.227 -2.677 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.344 12.471 -1.658 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.628 9.323 0.166 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.486 14.136 -0.217 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.768 10.987 1.610 1.00 1.00 H new ATOM 0 HH TYR A 24 6.974 13.137 2.177 1.00 1.00 H new ATOM 371 N ASP A 25 1.540 8.037 -2.890 1.00 1.00 N ATOM 372 CA ASP A 25 0.564 7.727 -3.930 1.00 1.00 C ATOM 373 C ASP A 25 -0.772 7.305 -3.321 1.00 1.00 C ATOM 374 O ASP A 25 -1.827 7.788 -3.730 1.00 1.00 O ATOM 375 CB ASP A 25 1.094 6.603 -4.820 1.00 1.00 C ATOM 376 CG ASP A 25 2.395 7.036 -5.484 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.692 8.219 -5.449 1.00 1.00 O ATOM 378 OD2 ASP A 25 3.077 6.178 -6.021 1.00 1.00 O ATOM 0 H ASP A 25 2.349 7.417 -2.869 1.00 1.00 H new ATOM 0 HA ASP A 25 0.405 8.626 -4.525 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.261 5.705 -4.226 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.355 6.350 -5.580 1.00 1.00 H new ATOM 383 N CYS A 26 -0.721 6.405 -2.346 1.00 1.00 N ATOM 384 CA CYS A 26 -1.938 5.940 -1.692 1.00 1.00 C ATOM 385 C CYS A 26 -2.680 7.113 -1.056 1.00 1.00 C ATOM 386 O CYS A 26 -3.899 7.228 -1.181 1.00 1.00 O ATOM 387 CB CYS A 26 -1.592 4.901 -0.624 1.00 1.00 C ATOM 388 SG CYS A 26 -0.972 3.399 -1.422 1.00 1.00 S ATOM 0 H CYS A 26 0.140 5.987 -1.994 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.584 5.481 -2.441 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.841 5.300 0.057 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.474 4.671 -0.026 1.00 1.00 H new ATOM 0 HG CYS A 26 0.324 3.456 -1.506 1.00 1.00 H new ATOM 393 N LYS A 27 -1.936 7.984 -0.384 1.00 1.00 N ATOM 394 CA LYS A 27 -2.534 9.156 0.240 1.00 1.00 C ATOM 395 C LYS A 27 -3.343 9.938 -0.789 1.00 1.00 C ATOM 396 O LYS A 27 -4.454 10.389 -0.513 1.00 1.00 O ATOM 397 CB LYS A 27 -1.436 10.053 0.822 1.00 1.00 C ATOM 398 CG LYS A 27 -1.028 9.530 2.202 1.00 1.00 C ATOM 399 CD LYS A 27 0.323 10.131 2.597 1.00 1.00 C ATOM 400 CE LYS A 27 0.186 11.649 2.732 1.00 1.00 C ATOM 401 NZ LYS A 27 0.209 12.271 1.377 1.00 1.00 N ATOM 0 H LYS A 27 -0.927 7.902 -0.258 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.196 8.831 1.043 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.573 10.067 0.157 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.794 11.079 0.902 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.785 9.793 2.941 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.963 8.442 2.186 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.663 9.701 3.539 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.075 9.888 1.846 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.745 11.897 3.242 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.999 12.046 3.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.873 13.071 1.374 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.513 11.565 0.676 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.744 12.611 1.135 1.00 1.00 H new ATOM 415 N LEU A 28 -2.768 10.093 -1.977 1.00 1.00 N ATOM 416 CA LEU A 28 -3.434 10.812 -3.060 1.00 1.00 C ATOM 417 C LEU A 28 -4.602 10.009 -3.620 1.00 1.00 C ATOM 418 O LEU A 28 -5.606 10.574 -4.050 1.00 1.00 O ATOM 419 CB LEU A 28 -2.437 11.080 -4.191 1.00 1.00 C ATOM 420 CG LEU A 28 -1.323 12.000 -3.689 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.230 12.106 -4.754 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.896 13.393 -3.410 1.00 1.00 C ATOM 0 H LEU A 28 -1.844 9.732 -2.215 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.813 11.750 -2.655 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.014 10.140 -4.546 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.947 11.539 -5.037 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.901 11.589 -2.772 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.564 12.762 -4.396 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.180 11.116 -4.955 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.654 12.516 -5.671 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.102 14.048 -3.052 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.319 13.803 -4.327 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.676 13.321 -2.652 1.00 1.00 H new ATOM 434 N ASP A 29 -4.448 8.688 -3.647 1.00 1.00 N ATOM 435 CA ASP A 29 -5.477 7.821 -4.211 1.00 1.00 C ATOM 436 C ASP A 29 -6.415 7.236 -3.156 1.00 1.00 C ATOM 437 O ASP A 29 -7.625 7.454 -3.204 1.00 1.00 O ATOM 438 CB ASP A 29 -4.811 6.669 -4.964 1.00 1.00 C ATOM 439 CG ASP A 29 -4.071 7.199 -6.186 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.288 8.347 -6.534 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.297 6.448 -6.758 1.00 1.00 O ATOM 0 H ASP A 29 -3.628 8.198 -3.288 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.078 8.439 -4.878 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.115 6.148 -4.306 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.563 5.943 -5.272 1.00 1.00 H new ATOM 446 N LYS A 30 -5.866 6.448 -2.237 1.00 1.00 N ATOM 447 CA LYS A 30 -6.694 5.784 -1.231 1.00 1.00 C ATOM 448 C LYS A 30 -6.705 6.516 0.109 1.00 1.00 C ATOM 449 O LYS A 30 -7.322 6.051 1.068 1.00 1.00 O ATOM 450 CB LYS A 30 -6.189 4.355 -1.039 1.00 1.00 C ATOM 451 CG LYS A 30 -5.992 3.707 -2.411 1.00 1.00 C ATOM 452 CD LYS A 30 -7.308 3.749 -3.193 1.00 1.00 C ATOM 453 CE LYS A 30 -7.237 2.764 -4.360 1.00 1.00 C ATOM 454 NZ LYS A 30 -8.517 2.803 -5.122 1.00 1.00 N ATOM 0 H LYS A 30 -4.867 6.254 -2.166 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.721 5.786 -1.595 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.250 4.359 -0.486 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.903 3.779 -0.450 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.212 4.231 -2.963 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.660 2.675 -2.293 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -8.141 3.494 -2.538 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.491 4.757 -3.564 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.404 3.019 -5.015 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.053 1.756 -3.988 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.317 2.729 -6.140 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -9.120 2.008 -4.829 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -9.008 3.699 -4.930 1.00 1.00 H new ATOM 468 N HIS A 31 -6.045 7.663 0.173 1.00 1.00 N ATOM 469 CA HIS A 31 -6.020 8.444 1.406 1.00 1.00 C ATOM 470 C HIS A 31 -5.439 7.633 2.563 1.00 1.00 C ATOM 471 O HIS A 31 -5.788 7.855 3.724 1.00 1.00 O ATOM 472 CB HIS A 31 -7.441 8.882 1.760 1.00 1.00 C ATOM 473 CG HIS A 31 -8.117 9.433 0.532 1.00 1.00 C ATOM 474 ND1 HIS A 31 -7.919 10.735 0.099 1.00 1.00 N ATOM 475 CD2 HIS A 31 -8.993 8.871 -0.365 1.00 1.00 C ATOM 476 CE1 HIS A 31 -8.659 10.912 -1.011 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.334 9.807 -1.338 1.00 1.00 N ATOM 0 H HIS A 31 -5.525 8.072 -0.603 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.386 9.316 1.245 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.007 8.036 2.151 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.415 9.638 2.544 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.361 7.857 -0.322 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -8.702 11.835 -1.569 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.964 9.677 -2.130 1.00 1.00 H new ATOM 485 N ALA A 32 -4.545 6.700 2.249 1.00 1.00 N ATOM 486 CA ALA A 32 -3.919 5.884 3.283 1.00 1.00 C ATOM 487 C ALA A 32 -3.050 6.759 4.176 1.00 1.00 C ATOM 488 O ALA A 32 -2.565 7.804 3.746 1.00 1.00 O ATOM 489 CB ALA A 32 -3.065 4.787 2.644 1.00 1.00 C ATOM 0 H ALA A 32 -4.241 6.492 1.298 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.699 5.419 3.885 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.603 4.184 3.426 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.695 4.152 2.021 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.288 5.242 2.030 1.00 1.00 H new ATOM 495 N ARG A 33 -2.856 6.335 5.421 1.00 1.00 N ATOM 496 CA ARG A 33 -2.056 7.117 6.361 1.00 1.00 C ATOM 497 C ARG A 33 -0.564 6.891 6.140 1.00 1.00 C ATOM 498 O ARG A 33 0.221 7.839 6.131 1.00 1.00 O ATOM 499 CB ARG A 33 -2.408 6.735 7.798 1.00 1.00 C ATOM 500 CG ARG A 33 -3.920 6.861 8.000 1.00 1.00 C ATOM 501 CD ARG A 33 -4.303 8.340 8.084 1.00 1.00 C ATOM 502 NE ARG A 33 -5.670 8.481 8.570 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.708 8.149 7.808 1.00 1.00 C ATOM 504 NH1 ARG A 33 -6.511 7.689 6.603 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.922 8.284 8.264 1.00 1.00 N ATOM 0 H ARG A 33 -3.235 5.467 5.800 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.282 8.169 6.189 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.086 5.714 8.004 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.881 7.383 8.498 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.449 6.384 7.175 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.220 6.345 8.912 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.617 8.863 8.750 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.209 8.803 7.102 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.833 8.840 9.511 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.561 7.584 6.246 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.307 7.434 6.018 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.076 8.644 9.206 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.718 8.029 7.679 1.00 1.00 H new ATOM 519 N SER A 34 -0.174 5.630 5.985 1.00 1.00 N ATOM 520 CA SER A 34 1.235 5.296 5.815 1.00 1.00 C ATOM 521 C SER A 34 1.462 4.395 4.601 1.00 1.00 C ATOM 522 O SER A 34 2.602 4.085 4.255 1.00 1.00 O ATOM 523 CB SER A 34 1.740 4.590 7.069 1.00 1.00 C ATOM 524 OG SER A 34 2.801 5.344 7.638 1.00 1.00 O ATOM 0 H SER A 34 -0.807 4.830 5.974 1.00 1.00 H new ATOM 0 HA SER A 34 1.784 6.224 5.652 1.00 1.00 H new ATOM 0 HB2 SER A 34 0.930 4.480 7.790 1.00 1.00 H new ATOM 0 HB3 SER A 34 2.084 3.586 6.821 1.00 1.00 H new ATOM 0 HG SER A 34 2.791 5.239 8.612 1.00 1.00 H new ATOM 530 N GLY A 35 0.378 3.976 3.959 1.00 1.00 N ATOM 531 CA GLY A 35 0.489 3.103 2.796 1.00 1.00 C ATOM 532 C GLY A 35 1.604 2.078 2.985 1.00 1.00 C ATOM 533 O GLY A 35 2.786 2.406 2.871 1.00 1.00 O ATOM 0 H GLY A 35 -0.577 4.223 4.219 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.458 2.589 2.631 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.687 3.700 1.906 1.00 1.00 H new ATOM 537 N GLU A 36 1.220 0.837 3.267 1.00 1.00 N ATOM 538 CA GLU A 36 2.197 -0.227 3.476 1.00 1.00 C ATOM 539 C GLU A 36 2.111 -1.244 2.343 1.00 1.00 C ATOM 540 O GLU A 36 1.054 -1.824 2.096 1.00 1.00 O ATOM 541 CB GLU A 36 1.948 -0.920 4.818 1.00 1.00 C ATOM 542 CG GLU A 36 2.118 0.091 5.954 1.00 1.00 C ATOM 543 CD GLU A 36 3.567 0.557 6.026 1.00 1.00 C ATOM 544 OE1 GLU A 36 4.416 -0.119 5.467 1.00 1.00 O ATOM 545 OE2 GLU A 36 3.810 1.584 6.640 1.00 1.00 O ATOM 0 H GLU A 36 0.247 0.544 3.356 1.00 1.00 H new ATOM 0 HA GLU A 36 3.195 0.212 3.487 1.00 1.00 H new ATOM 0 HB2 GLU A 36 0.943 -1.342 4.840 1.00 1.00 H new ATOM 0 HB3 GLU A 36 2.645 -1.748 4.947 1.00 1.00 H new ATOM 0 HG2 GLU A 36 1.460 0.945 5.793 1.00 1.00 H new ATOM 0 HG3 GLU A 36 1.826 -0.362 6.901 1.00 1.00 H new ATOM 552 N CYS A 37 3.227 -1.447 1.650 1.00 1.00 N ATOM 553 CA CYS A 37 3.265 -2.389 0.536 1.00 1.00 C ATOM 554 C CYS A 37 4.037 -3.655 0.903 1.00 1.00 C ATOM 555 O CYS A 37 5.087 -3.593 1.545 1.00 1.00 O ATOM 556 CB CYS A 37 3.925 -1.729 -0.671 1.00 1.00 C ATOM 557 SG CYS A 37 2.745 -0.619 -1.477 1.00 1.00 S ATOM 0 H CYS A 37 4.112 -0.976 1.838 1.00 1.00 H new ATOM 0 HA CYS A 37 2.239 -2.669 0.297 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.807 -1.172 -0.356 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.263 -2.490 -1.375 1.00 1.00 H new ATOM 0 HG CYS A 37 3.287 0.552 -1.632 1.00 1.00 H new ATOM 562 N PHE A 38 3.511 -4.802 0.482 1.00 1.00 N ATOM 563 CA PHE A 38 4.155 -6.080 0.762 1.00 1.00 C ATOM 564 C PHE A 38 4.277 -6.902 -0.516 1.00 1.00 C ATOM 565 O PHE A 38 3.616 -6.615 -1.514 1.00 1.00 O ATOM 566 CB PHE A 38 3.348 -6.865 1.798 1.00 1.00 C ATOM 567 CG PHE A 38 3.216 -6.048 3.060 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.209 -5.082 3.165 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.101 -6.257 4.124 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.087 -4.324 4.335 1.00 1.00 C ATOM 571 CE2 PHE A 38 3.979 -5.500 5.295 1.00 1.00 C ATOM 572 CZ PHE A 38 2.971 -4.532 5.401 1.00 1.00 C ATOM 0 H PHE A 38 2.645 -4.872 -0.052 1.00 1.00 H new ATOM 0 HA PHE A 38 5.151 -5.883 1.158 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.361 -7.103 1.401 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.840 -7.813 2.016 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.526 -4.922 2.344 1.00 1.00 H new ATOM 0 HD2 PHE A 38 4.878 -7.002 4.041 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.310 -3.578 4.416 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.661 -5.662 6.116 1.00 1.00 H new ATOM 0 HZ PHE A 38 2.876 -3.947 6.304 1.00 1.00 H new ATOM 582 N TYR A 39 5.123 -7.925 -0.478 1.00 1.00 N ATOM 583 CA TYR A 39 5.319 -8.783 -1.641 1.00 1.00 C ATOM 584 C TYR A 39 4.360 -9.969 -1.595 1.00 1.00 C ATOM 585 O TYR A 39 4.208 -10.614 -0.559 1.00 1.00 O ATOM 586 CB TYR A 39 6.761 -9.292 -1.680 1.00 1.00 C ATOM 587 CG TYR A 39 7.707 -8.119 -1.770 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.024 -7.385 -0.621 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.267 -7.765 -3.003 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.901 -6.298 -0.704 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.144 -6.677 -3.087 1.00 1.00 C ATOM 592 CZ TYR A 39 9.461 -5.943 -1.938 1.00 1.00 C ATOM 593 OH TYR A 39 10.325 -4.870 -2.021 1.00 1.00 O ATOM 0 H TYR A 39 5.680 -8.179 0.338 1.00 1.00 H new ATOM 0 HA TYR A 39 5.118 -8.199 -2.539 1.00 1.00 H new ATOM 0 HB2 TYR A 39 6.975 -9.878 -0.786 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.902 -9.953 -2.535 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.591 -7.658 0.330 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.023 -8.331 -3.890 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.146 -5.733 0.183 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.576 -6.404 -4.038 1.00 1.00 H new ATOM 0 HH TYR A 39 10.623 -4.761 -2.948 1.00 1.00 H new ATOM 603 N ASP A 40 3.716 -10.247 -2.723 1.00 1.00 N ATOM 604 CA ASP A 40 2.776 -11.360 -2.799 1.00 1.00 C ATOM 605 C ASP A 40 3.394 -12.532 -3.554 1.00 1.00 C ATOM 606 O ASP A 40 4.552 -12.476 -3.966 1.00 1.00 O ATOM 607 CB ASP A 40 1.496 -10.914 -3.507 1.00 1.00 C ATOM 608 CG ASP A 40 1.813 -10.481 -4.935 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.917 -10.747 -5.382 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.948 -9.890 -5.560 1.00 1.00 O ATOM 0 H ASP A 40 3.826 -9.722 -3.591 1.00 1.00 H new ATOM 0 HA ASP A 40 2.538 -11.680 -1.785 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.773 -11.730 -3.518 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.037 -10.089 -2.962 1.00 1.00 H new ATOM 615 N GLU A 41 2.613 -13.593 -3.731 1.00 1.00 N ATOM 616 CA GLU A 41 3.094 -14.773 -4.439 1.00 1.00 C ATOM 617 C GLU A 41 3.360 -14.447 -5.904 1.00 1.00 C ATOM 618 O GLU A 41 4.235 -15.041 -6.535 1.00 1.00 O ATOM 619 CB GLU A 41 2.061 -15.897 -4.344 1.00 1.00 C ATOM 620 CG GLU A 41 1.872 -16.298 -2.880 1.00 1.00 C ATOM 621 CD GLU A 41 3.156 -16.915 -2.338 1.00 1.00 C ATOM 622 OE1 GLU A 41 3.987 -17.307 -3.142 1.00 1.00 O ATOM 623 OE2 GLU A 41 3.291 -16.987 -1.127 1.00 1.00 O ATOM 0 H GLU A 41 1.652 -13.660 -3.397 1.00 1.00 H new ATOM 0 HA GLU A 41 4.026 -15.097 -3.975 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.112 -15.569 -4.767 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.390 -16.757 -4.928 1.00 1.00 H new ATOM 0 HG2 GLU A 41 1.600 -15.424 -2.287 1.00 1.00 H new ATOM 0 HG3 GLU A 41 1.052 -17.010 -2.793 1.00 1.00 H new ATOM 630 N LYS A 42 2.598 -13.498 -6.441 1.00 1.00 N ATOM 631 CA LYS A 42 2.758 -13.099 -7.835 1.00 1.00 C ATOM 632 C LYS A 42 3.932 -12.136 -7.986 1.00 1.00 C ATOM 633 O LYS A 42 4.108 -11.516 -9.035 1.00 1.00 O ATOM 634 CB LYS A 42 1.481 -12.421 -8.335 1.00 1.00 C ATOM 635 CG LYS A 42 0.284 -13.342 -8.096 1.00 1.00 C ATOM 636 CD LYS A 42 -1.011 -12.578 -8.375 1.00 1.00 C ATOM 637 CE LYS A 42 -1.018 -12.097 -9.827 1.00 1.00 C ATOM 638 NZ LYS A 42 -0.284 -10.803 -9.926 1.00 1.00 N ATOM 0 H LYS A 42 1.869 -12.994 -5.936 1.00 1.00 H new ATOM 0 HA LYS A 42 2.953 -13.993 -8.427 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.333 -11.474 -7.816 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.570 -12.192 -9.397 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.350 -14.216 -8.743 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.290 -13.705 -7.068 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.872 -13.221 -8.190 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.097 -11.727 -7.699 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -0.551 -12.842 -10.470 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.043 -11.973 -10.175 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -0.886 -10.098 -10.397 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -0.040 -10.468 -8.972 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 0.587 -10.939 -10.478 1.00 1.00 H new ATOM 652 N ARG A 43 4.730 -12.014 -6.930 1.00 1.00 N ATOM 653 CA ARG A 43 5.880 -11.118 -6.953 1.00 1.00 C ATOM 654 C ARG A 43 5.425 -9.678 -7.171 1.00 1.00 C ATOM 655 O ARG A 43 6.235 -8.797 -7.462 1.00 1.00 O ATOM 656 CB ARG A 43 6.848 -11.528 -8.066 1.00 1.00 C ATOM 657 CG ARG A 43 7.140 -13.027 -7.959 1.00 1.00 C ATOM 658 CD ARG A 43 7.784 -13.516 -9.257 1.00 1.00 C ATOM 659 NE ARG A 43 6.920 -13.219 -10.394 1.00 1.00 N ATOM 660 CZ ARG A 43 7.174 -13.718 -11.600 1.00 1.00 C ATOM 661 NH1 ARG A 43 8.208 -14.494 -11.781 1.00 1.00 N ATOM 662 NH2 ARG A 43 6.387 -13.437 -12.602 1.00 1.00 N ATOM 0 H ARG A 43 4.603 -12.520 -6.054 1.00 1.00 H new ATOM 0 HA ARG A 43 6.391 -11.187 -5.993 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.417 -11.299 -9.041 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.774 -10.959 -7.985 1.00 1.00 H new ATOM 0 HG2 ARG A 43 7.804 -13.220 -7.116 1.00 1.00 H new ATOM 0 HG3 ARG A 43 6.217 -13.575 -7.770 1.00 1.00 H new ATOM 0 HD2 ARG A 43 8.753 -13.036 -9.393 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.965 -14.589 -9.199 1.00 1.00 H new ATOM 0 HE ARG A 43 6.107 -12.618 -10.262 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.821 -14.718 -10.997 1.00 1.00 H new ATOM 0 HH12 ARG A 43 8.403 -14.877 -12.706 1.00 1.00 H new ATOM 0 HH21 ARG A 43 5.576 -12.834 -12.460 1.00 1.00 H new ATOM 0 HH22 ARG A 43 6.582 -13.820 -13.527 1.00 1.00 H new ATOM 676 N ASN A 44 4.124 -9.448 -7.026 1.00 1.00 N ATOM 677 CA ASN A 44 3.571 -8.110 -7.191 1.00 1.00 C ATOM 678 C ASN A 44 3.504 -7.397 -5.845 1.00 1.00 C ATOM 679 O ASN A 44 3.294 -8.028 -4.809 1.00 1.00 O ATOM 680 CB ASN A 44 2.167 -8.193 -7.799 1.00 1.00 C ATOM 681 CG ASN A 44 2.081 -7.307 -9.037 1.00 1.00 C ATOM 682 OD1 ASN A 44 3.010 -7.277 -9.845 1.00 1.00 O ATOM 683 ND2 ASN A 44 1.017 -6.579 -9.235 1.00 1.00 N ATOM 0 H ASN A 44 3.437 -10.166 -6.796 1.00 1.00 H new ATOM 0 HA ASN A 44 4.220 -7.546 -7.861 1.00 1.00 H new ATOM 0 HB2 ASN A 44 1.937 -9.225 -8.064 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.425 -7.879 -7.065 1.00 1.00 H new ATOM 0 HD21 ASN A 44 0.953 -5.983 -10.060 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.249 -6.606 -8.564 1.00 1.00 H new ATOM 690 N LEU A 45 3.691 -6.082 -5.866 1.00 1.00 N ATOM 691 CA LEU A 45 3.641 -5.294 -4.638 1.00 1.00 C ATOM 692 C LEU A 45 2.201 -4.930 -4.289 1.00 1.00 C ATOM 693 O LEU A 45 1.598 -4.062 -4.921 1.00 1.00 O ATOM 694 CB LEU A 45 4.470 -4.019 -4.805 1.00 1.00 C ATOM 695 CG LEU A 45 5.836 -4.371 -5.394 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.610 -3.087 -5.696 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.623 -5.213 -4.385 1.00 1.00 C ATOM 0 H LEU A 45 3.877 -5.542 -6.711 1.00 1.00 H new ATOM 0 HA LEU A 45 4.055 -5.893 -3.826 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.950 -3.318 -5.458 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.594 -3.525 -3.841 1.00 1.00 H new ATOM 0 HG LEU A 45 5.699 -4.937 -6.315 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.584 -3.339 -6.116 1.00 1.00 H new ATOM 0 HD12 LEU A 45 6.051 -2.485 -6.412 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.748 -2.520 -4.775 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.598 -5.465 -4.803 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.759 -4.645 -3.465 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.073 -6.129 -4.168 1.00 1.00 H new ATOM 709 N GLN A 46 1.656 -5.599 -3.277 1.00 1.00 N ATOM 710 CA GLN A 46 0.279 -5.353 -2.865 1.00 1.00 C ATOM 711 C GLN A 46 0.195 -4.105 -1.990 1.00 1.00 C ATOM 712 O GLN A 46 0.821 -4.033 -0.933 1.00 1.00 O ATOM 713 CB GLN A 46 -0.257 -6.560 -2.091 1.00 1.00 C ATOM 714 CG GLN A 46 -0.495 -7.720 -3.061 1.00 1.00 C ATOM 715 CD GLN A 46 -1.681 -7.408 -3.967 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.744 -7.014 -3.485 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.564 -7.562 -5.257 1.00 1.00 N ATOM 0 H GLN A 46 2.143 -6.310 -2.731 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.326 -5.196 -3.758 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.454 -6.856 -1.320 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.186 -6.298 -1.585 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.398 -7.891 -3.663 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.684 -8.638 -2.504 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.683 -7.888 -5.654 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.354 -7.356 -5.869 1.00 1.00 H new ATOM 726 N CYS A 47 -0.582 -3.126 -2.441 1.00 1.00 N ATOM 727 CA CYS A 47 -0.743 -1.883 -1.694 1.00 1.00 C ATOM 728 C CYS A 47 -1.764 -2.054 -0.572 1.00 1.00 C ATOM 729 O CYS A 47 -2.969 -2.114 -0.821 1.00 1.00 O ATOM 730 CB CYS A 47 -1.199 -0.766 -2.634 1.00 1.00 C ATOM 731 SG CYS A 47 0.149 -0.340 -3.764 1.00 1.00 S ATOM 0 H CYS A 47 -1.107 -3.168 -3.314 1.00 1.00 H new ATOM 0 HA CYS A 47 0.219 -1.621 -1.254 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.074 -1.087 -3.199 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.495 0.110 -2.058 1.00 1.00 H new ATOM 0 HG CYS A 47 1.277 -0.352 -3.118 1.00 1.00 H new ATOM 736 N ILE A 48 -1.275 -2.128 0.661 1.00 1.00 N ATOM 737 CA ILE A 48 -2.156 -2.285 1.813 1.00 1.00 C ATOM 738 C ILE A 48 -2.269 -0.975 2.585 1.00 1.00 C ATOM 739 O ILE A 48 -1.363 -0.602 3.328 1.00 1.00 O ATOM 740 CB ILE A 48 -1.619 -3.377 2.740 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.327 -4.640 1.926 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.664 -3.694 3.812 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.915 -5.771 2.869 1.00 1.00 C ATOM 0 H ILE A 48 -0.282 -2.082 0.888 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.144 -2.569 1.451 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.702 -3.031 3.216 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.210 -4.931 1.356 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.533 -4.445 1.205 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.282 -4.472 4.473 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.874 -2.796 4.392 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.581 -4.041 3.335 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.707 -6.670 2.289 1.00 1.00 H new ATOM 0 HD12 ILE A 48 -0.020 -5.479 3.419 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.724 -5.971 3.572 1.00 1.00 H new ATOM 755 N CYS A 49 -3.389 -0.281 2.403 1.00 1.00 N ATOM 756 CA CYS A 49 -3.609 0.990 3.088 1.00 1.00 C ATOM 757 C CYS A 49 -3.859 0.759 4.576 1.00 1.00 C ATOM 758 O CYS A 49 -4.748 -0.002 4.956 1.00 1.00 O ATOM 759 CB CYS A 49 -4.808 1.710 2.475 1.00 1.00 C ATOM 760 SG CYS A 49 -4.501 2.009 0.716 1.00 1.00 S ATOM 0 H CYS A 49 -4.152 -0.573 1.793 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.717 1.605 2.971 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.709 1.109 2.601 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.980 2.655 2.990 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.324 1.297 0.005 1.00 1.00 H new ATOM 765 N ASP A 50 -3.061 1.418 5.412 1.00 1.00 N ATOM 766 CA ASP A 50 -3.202 1.275 6.860 1.00 1.00 C ATOM 767 C ASP A 50 -3.895 2.487 7.468 1.00 1.00 C ATOM 768 O ASP A 50 -3.713 3.613 7.006 1.00 1.00 O ATOM 769 CB ASP A 50 -1.828 1.124 7.508 1.00 1.00 C ATOM 770 CG ASP A 50 -1.067 2.442 7.400 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.698 3.479 7.514 1.00 1.00 O ATOM 772 OD2 ASP A 50 0.138 2.395 7.212 1.00 1.00 O ATOM 0 H ASP A 50 -2.317 2.050 5.117 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.807 0.387 7.046 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -1.937 0.839 8.555 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.268 0.327 7.018 1.00 1.00 H new ATOM 777 N TYR A 51 -4.676 2.254 8.519 1.00 1.00 N ATOM 778 CA TYR A 51 -5.364 3.347 9.199 1.00 1.00 C ATOM 779 C TYR A 51 -4.769 3.562 10.583 1.00 1.00 C ATOM 780 O TYR A 51 -5.141 2.883 11.539 1.00 1.00 O ATOM 781 CB TYR A 51 -6.860 3.045 9.343 1.00 1.00 C ATOM 782 CG TYR A 51 -7.543 3.194 8.007 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.157 2.387 6.932 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.569 4.133 7.845 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.795 2.519 5.694 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.208 4.266 6.606 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.820 3.458 5.530 1.00 1.00 C ATOM 788 OH TYR A 51 -9.449 3.588 4.309 1.00 1.00 O ATOM 0 H TYR A 51 -4.847 1.330 8.915 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.237 4.247 8.598 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.001 2.033 9.723 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.309 3.723 10.069 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.366 1.662 7.058 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.868 4.755 8.676 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.496 1.896 4.864 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -9.999 4.991 6.480 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.137 4.284 4.368 1.00 1.00 H new ATOM 798 N CYS A 52 -3.850 4.514 10.688 1.00 1.00 N ATOM 799 CA CYS A 52 -3.237 4.831 11.973 1.00 1.00 C ATOM 800 C CYS A 52 -2.198 3.785 12.378 1.00 1.00 C ATOM 801 O CYS A 52 -1.014 4.095 12.511 1.00 1.00 O ATOM 802 CB CYS A 52 -4.322 4.913 13.046 1.00 1.00 C ATOM 803 SG CYS A 52 -5.808 5.665 12.338 1.00 1.00 S ATOM 0 H CYS A 52 -3.514 5.076 9.906 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.727 5.790 11.876 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -4.550 3.917 13.426 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -3.969 5.503 13.892 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.735 5.735 13.247 1.00 1.00 H new ATOM 808 N GLU A 53 -2.649 2.553 12.589 1.00 1.00 N ATOM 809 CA GLU A 53 -1.745 1.480 12.999 1.00 1.00 C ATOM 810 C GLU A 53 -0.975 0.929 11.803 1.00 1.00 C ATOM 811 O GLU A 53 -1.569 0.471 10.827 1.00 1.00 O ATOM 812 CB GLU A 53 -2.538 0.353 13.662 1.00 1.00 C ATOM 813 CG GLU A 53 -3.271 0.898 14.889 1.00 1.00 C ATOM 814 CD GLU A 53 -2.264 1.340 15.946 1.00 1.00 C ATOM 815 OE1 GLU A 53 -1.123 0.917 15.861 1.00 1.00 O ATOM 816 OE2 GLU A 53 -2.649 2.096 16.823 1.00 1.00 O ATOM 0 H GLU A 53 -3.624 2.273 12.485 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.031 1.891 13.712 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.253 -0.067 12.955 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -1.867 -0.455 13.955 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -3.902 1.739 14.602 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -3.929 0.132 15.300 1.00 1.00 H new ATOM 823 N TYR A 54 0.351 0.975 11.889 1.00 1.00 N ATOM 824 CA TYR A 54 1.196 0.467 10.813 1.00 1.00 C ATOM 825 C TYR A 54 2.571 0.083 11.348 1.00 1.00 C ATOM 826 CB TYR A 54 1.349 1.530 9.724 1.00 1.00 C ATOM 827 CG TYR A 54 2.292 2.609 10.202 1.00 1.00 C ATOM 828 CD1 TYR A 54 3.672 2.468 10.014 1.00 1.00 C ATOM 829 CD2 TYR A 54 1.785 3.750 10.834 1.00 1.00 C ATOM 830 CE1 TYR A 54 4.545 3.469 10.458 1.00 1.00 C ATOM 831 CE2 TYR A 54 2.657 4.751 11.278 1.00 1.00 C ATOM 832 CZ TYR A 54 4.038 4.610 11.090 1.00 1.00 C ATOM 833 OH TYR A 54 4.898 5.596 11.527 1.00 1.00 O ATOM 0 H TYR A 54 0.861 1.356 12.686 1.00 1.00 H new ATOM 0 HA TYR A 54 0.722 -0.420 10.391 1.00 1.00 H new ATOM 0 HB2 TYR A 54 1.732 1.077 8.810 1.00 1.00 H new ATOM 0 HB3 TYR A 54 0.378 1.962 9.483 1.00 1.00 H new ATOM 0 HD1 TYR A 54 4.063 1.587 9.527 1.00 1.00 H new ATOM 0 HD2 TYR A 54 0.720 3.858 10.979 1.00 1.00 H new ATOM 0 HE1 TYR A 54 5.610 3.360 10.313 1.00 1.00 H new ATOM 0 HE2 TYR A 54 2.265 5.632 11.765 1.00 1.00 H new ATOM 0 HH TYR A 54 4.383 6.319 11.942 1.00 1.00 H new TER 843 TYR A 54