USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 333 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 6 CYS SG : rot 180:sc= 0.0781 USER MOD Set 1.2: A 9 CYS SG : rot -109:sc= -1.01! USER MOD Set 1.3: A 39 CYS SG : rot 74:sc= -4.53! USER MOD Set 1.4: A 42 CYS SG : rot 80:sc= -1.53! USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 160:sc= -0.214 USER MOD Single : A 11 TYR OH : rot 155:sc= -0.743 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0501 USER MOD Single : A 22 ASN : amide:sc= -0.607 X(o=-0.61,f=-0.31) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 110:sc= 0.276 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.114) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.258 -7.820 2.247 1.00 0.00 N ATOM 40 CA LYS A 3 -0.238 -7.049 1.557 1.00 0.00 C ATOM 41 C LYS A 3 -0.669 -6.821 0.107 1.00 0.00 C ATOM 42 O LYS A 3 -0.895 -7.776 -0.634 1.00 0.00 O ATOM 43 CB LYS A 3 1.128 -7.725 1.694 1.00 0.00 C ATOM 44 CG LYS A 3 1.893 -7.178 2.901 1.00 0.00 C ATOM 45 CD LYS A 3 1.634 -8.030 4.145 1.00 0.00 C ATOM 46 CE LYS A 3 2.760 -7.862 5.168 1.00 0.00 C ATOM 47 NZ LYS A 3 2.755 -8.985 6.133 1.00 0.00 N ATOM 0 HA LYS A 3 -0.129 -6.066 2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.996 -8.802 1.801 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.710 -7.564 0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.961 -7.162 2.683 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.591 -6.148 3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.683 -7.744 4.595 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.549 -9.079 3.861 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.721 -7.819 4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.639 -6.918 5.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.525 -8.856 6.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.844 -9.008 6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.893 -9.881 5.623 1.00 0.00 H new ATOM 60 N TYR A 4 -0.771 -5.551 -0.254 1.00 0.00 N ATOM 61 CA TYR A 4 -1.171 -5.185 -1.602 1.00 0.00 C ATOM 62 C TYR A 4 0.032 -4.722 -2.425 1.00 0.00 C ATOM 63 O TYR A 4 1.177 -4.912 -2.018 1.00 0.00 O ATOM 64 CB TYR A 4 -2.150 -4.019 -1.450 1.00 0.00 C ATOM 65 CG TYR A 4 -2.982 -4.068 -0.167 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.465 -3.568 1.011 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.250 -4.612 -0.188 1.00 0.00 C ATOM 68 CE1 TYR A 4 -3.248 -3.614 2.219 1.00 0.00 C ATOM 69 CE2 TYR A 4 -5.033 -4.658 1.020 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.494 -4.157 2.163 1.00 0.00 C ATOM 71 OH TYR A 4 -5.234 -4.201 3.304 1.00 0.00 O ATOM 0 H TYR A 4 -0.583 -4.762 0.364 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.614 -6.038 -2.115 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.591 -3.083 -1.473 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.823 -4.009 -2.307 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.473 -3.142 1.027 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.655 -5.003 -1.110 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.855 -3.227 3.147 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.027 -5.081 1.018 1.00 0.00 H new ATOM 0 HH TYR A 4 -6.102 -4.614 3.115 1.00 0.00 H new ATOM 81 N VAL A 5 -0.268 -4.123 -3.568 1.00 0.00 N ATOM 82 CA VAL A 5 0.775 -3.631 -4.451 1.00 0.00 C ATOM 83 C VAL A 5 0.244 -2.435 -5.245 1.00 0.00 C ATOM 84 O VAL A 5 -0.967 -2.236 -5.338 1.00 0.00 O ATOM 85 CB VAL A 5 1.281 -4.764 -5.346 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.322 -5.012 -6.512 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.695 -4.474 -5.852 1.00 0.00 C ATOM 0 H VAL A 5 -1.219 -3.967 -3.903 1.00 0.00 H new ATOM 0 HA VAL A 5 1.631 -3.284 -3.873 1.00 0.00 H new ATOM 0 HB VAL A 5 1.320 -5.673 -4.745 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.705 -5.822 -7.132 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.659 -5.285 -6.124 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.236 -4.106 -7.111 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.030 -5.295 -6.486 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.693 -3.549 -6.428 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.371 -4.371 -5.003 1.00 0.00 H new ATOM 97 N CYS A 6 1.175 -1.670 -5.796 1.00 0.00 N ATOM 98 CA CYS A 6 0.815 -0.500 -6.578 1.00 0.00 C ATOM 99 C CYS A 6 0.728 -0.913 -8.048 1.00 0.00 C ATOM 100 O CYS A 6 1.529 -1.720 -8.518 1.00 0.00 O ATOM 101 CB CYS A 6 1.804 0.648 -6.365 1.00 0.00 C ATOM 102 SG CYS A 6 1.663 2.016 -7.572 1.00 0.00 S ATOM 0 H CYS A 6 2.178 -1.838 -5.716 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.154 -0.124 -6.250 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.661 1.051 -5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.817 0.248 -6.407 1.00 0.00 H new ATOM 0 HG CYS A 6 2.544 2.931 -7.296 1.00 0.00 H new ATOM 107 N THR A 7 -0.250 -0.340 -8.734 1.00 0.00 N ATOM 108 CA THR A 7 -0.452 -0.639 -10.141 1.00 0.00 C ATOM 109 C THR A 7 0.659 -0.010 -10.984 1.00 0.00 C ATOM 110 O THR A 7 1.444 -0.719 -11.612 1.00 0.00 O ATOM 111 CB THR A 7 -1.853 -0.162 -10.529 1.00 0.00 C ATOM 112 OG1 THR A 7 -1.809 1.248 -10.329 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.927 -0.644 -9.552 1.00 0.00 C ATOM 0 H THR A 7 -0.911 0.330 -8.341 1.00 0.00 H new ATOM 0 HA THR A 7 -0.394 -1.711 -10.330 1.00 0.00 H new ATOM 0 HB THR A 7 -2.091 -0.515 -11.533 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.528 1.674 -10.841 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.902 -0.278 -9.873 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.937 -1.734 -9.531 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.708 -0.264 -8.554 1.00 0.00 H new ATOM 121 N VAL A 8 0.689 1.315 -10.972 1.00 0.00 N ATOM 122 CA VAL A 8 1.691 2.048 -11.728 1.00 0.00 C ATOM 123 C VAL A 8 3.024 1.299 -11.659 1.00 0.00 C ATOM 124 O VAL A 8 3.476 0.737 -12.655 1.00 0.00 O ATOM 125 CB VAL A 8 1.785 3.486 -11.214 1.00 0.00 C ATOM 126 CG1 VAL A 8 2.807 4.290 -12.021 1.00 0.00 C ATOM 127 CG2 VAL A 8 0.415 4.166 -11.232 1.00 0.00 C ATOM 0 H VAL A 8 0.036 1.900 -10.451 1.00 0.00 H new ATOM 0 HA VAL A 8 1.408 2.111 -12.779 1.00 0.00 H new ATOM 0 HB VAL A 8 2.127 3.450 -10.180 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.855 5.309 -11.636 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.788 3.823 -11.934 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.507 4.312 -13.069 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.511 5.187 -10.862 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.031 4.184 -12.252 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.275 3.612 -10.595 1.00 0.00 H new ATOM 137 N CYS A 9 3.615 1.317 -10.473 1.00 0.00 N ATOM 138 CA CYS A 9 4.887 0.647 -10.262 1.00 0.00 C ATOM 139 C CYS A 9 4.613 -0.709 -9.610 1.00 0.00 C ATOM 140 O CYS A 9 3.523 -1.262 -9.753 1.00 0.00 O ATOM 141 CB CYS A 9 5.843 1.500 -9.424 1.00 0.00 C ATOM 142 SG CYS A 9 5.614 1.356 -7.615 1.00 0.00 S ATOM 0 H CYS A 9 3.237 1.785 -9.649 1.00 0.00 H new ATOM 0 HA CYS A 9 5.384 0.495 -11.220 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.867 1.220 -9.670 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.721 2.545 -9.710 1.00 0.00 H new ATOM 0 HG CYS A 9 5.091 2.454 -7.155 1.00 0.00 H new ATOM 147 N GLY A 10 5.620 -1.207 -8.907 1.00 0.00 N ATOM 148 CA GLY A 10 5.501 -2.488 -8.233 1.00 0.00 C ATOM 149 C GLY A 10 5.963 -2.387 -6.778 1.00 0.00 C ATOM 150 O GLY A 10 6.972 -2.980 -6.400 1.00 0.00 O ATOM 0 H GLY A 10 6.522 -0.746 -8.790 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.465 -2.826 -8.267 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.097 -3.235 -8.757 1.00 0.00 H new ATOM 154 N TYR A 11 5.202 -1.631 -6.000 1.00 0.00 N ATOM 155 CA TYR A 11 5.520 -1.445 -4.595 1.00 0.00 C ATOM 156 C TYR A 11 4.501 -2.156 -3.702 1.00 0.00 C ATOM 157 O TYR A 11 3.300 -1.910 -3.807 1.00 0.00 O ATOM 158 CB TYR A 11 5.439 0.062 -4.340 1.00 0.00 C ATOM 159 CG TYR A 11 5.354 0.439 -2.860 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.309 -0.019 -1.975 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.322 1.237 -2.410 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.228 0.336 -0.582 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.242 1.592 -1.016 1.00 0.00 C ATOM 164 CZ TYR A 11 5.199 1.124 -0.171 1.00 0.00 C ATOM 165 OH TYR A 11 5.123 1.460 1.145 1.00 0.00 O ATOM 0 H TYR A 11 4.366 -1.140 -6.317 1.00 0.00 H new ATOM 0 HA TYR A 11 6.504 -1.856 -4.367 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.315 0.542 -4.777 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.566 0.461 -4.857 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.117 -0.643 -2.327 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.575 1.595 -3.102 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.968 -0.016 0.121 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.440 2.216 -0.650 1.00 0.00 H new ATOM 0 HH TYR A 11 4.626 2.299 1.240 1.00 0.00 H new ATOM 175 N GLU A 12 5.017 -3.024 -2.845 1.00 0.00 N ATOM 176 CA GLU A 12 4.166 -3.773 -1.935 1.00 0.00 C ATOM 177 C GLU A 12 4.177 -3.129 -0.547 1.00 0.00 C ATOM 178 O GLU A 12 5.240 -2.911 0.032 1.00 0.00 O ATOM 179 CB GLU A 12 4.598 -5.239 -1.862 1.00 0.00 C ATOM 180 CG GLU A 12 5.982 -5.372 -1.223 1.00 0.00 C ATOM 181 CD GLU A 12 6.795 -6.477 -1.900 1.00 0.00 C ATOM 182 OE1 GLU A 12 6.756 -6.609 -3.132 1.00 0.00 O ATOM 183 OE2 GLU A 12 7.487 -7.214 -1.098 1.00 0.00 O ATOM 0 H GLU A 12 6.013 -3.226 -2.761 1.00 0.00 H new ATOM 0 HA GLU A 12 3.146 -3.747 -2.318 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.870 -5.808 -1.283 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.614 -5.668 -2.864 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.515 -4.424 -1.301 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.876 -5.592 -0.161 1.00 0.00 H new ATOM 191 N TYR A 13 2.981 -2.842 -0.054 1.00 0.00 N ATOM 192 CA TYR A 13 2.839 -2.227 1.255 1.00 0.00 C ATOM 193 C TYR A 13 2.602 -3.284 2.335 1.00 0.00 C ATOM 194 O TYR A 13 1.929 -4.284 2.092 1.00 0.00 O ATOM 195 CB TYR A 13 1.609 -1.322 1.165 1.00 0.00 C ATOM 196 CG TYR A 13 1.098 -0.829 2.520 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.914 -0.062 3.327 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.178 -1.151 2.936 1.00 0.00 C ATOM 199 CE1 TYR A 13 1.433 0.402 4.602 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.658 -0.687 4.211 1.00 0.00 C ATOM 201 CZ TYR A 13 0.171 0.067 4.982 1.00 0.00 C ATOM 202 OH TYR A 13 -0.283 0.505 6.186 1.00 0.00 O ATOM 0 H TYR A 13 2.101 -3.024 -0.537 1.00 0.00 H new ATOM 0 HA TYR A 13 3.743 -1.679 1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.850 -0.460 0.544 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.808 -1.864 0.662 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.913 0.190 3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.816 -1.751 2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.061 1.003 5.243 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.654 -0.932 4.548 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.201 0.190 6.324 1.00 0.00 H new ATOM 212 N ASP A 14 3.168 -3.027 3.505 1.00 0.00 N ATOM 213 CA ASP A 14 3.027 -3.944 4.623 1.00 0.00 C ATOM 214 C ASP A 14 2.138 -3.305 5.692 1.00 0.00 C ATOM 215 O ASP A 14 2.569 -2.396 6.400 1.00 0.00 O ATOM 216 CB ASP A 14 4.384 -4.251 5.258 1.00 0.00 C ATOM 217 CG ASP A 14 5.006 -5.586 4.842 1.00 0.00 C ATOM 218 OD1 ASP A 14 5.153 -6.505 5.661 1.00 0.00 O ATOM 219 OD2 ASP A 14 5.352 -5.662 3.601 1.00 0.00 O ATOM 0 H ASP A 14 3.726 -2.196 3.703 1.00 0.00 H new ATOM 0 HA ASP A 14 2.587 -4.868 4.248 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.077 -3.449 5.003 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.271 -4.242 6.342 1.00 0.00 H new ATOM 225 N PRO A 15 0.882 -3.818 5.776 1.00 0.00 N ATOM 226 CA PRO A 15 -0.071 -3.308 6.747 1.00 0.00 C ATOM 227 C PRO A 15 0.263 -3.802 8.156 1.00 0.00 C ATOM 228 O PRO A 15 -0.022 -3.121 9.140 1.00 0.00 O ATOM 229 CB PRO A 15 -1.428 -3.787 6.256 1.00 0.00 C ATOM 230 CG PRO A 15 -1.144 -4.930 5.296 1.00 0.00 C ATOM 231 CD PRO A 15 0.337 -4.894 4.954 1.00 0.00 C ATOM 0 HA PRO A 15 -0.051 -2.221 6.824 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.049 -4.121 7.088 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.969 -2.983 5.757 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.408 -5.885 5.751 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.747 -4.829 4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.818 -5.846 5.178 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.494 -4.700 3.893 1.00 0.00 H new ATOM 239 N ALA A 16 0.863 -4.982 8.208 1.00 0.00 N ATOM 240 CA ALA A 16 1.239 -5.575 9.480 1.00 0.00 C ATOM 241 C ALA A 16 2.493 -4.878 10.011 1.00 0.00 C ATOM 242 O ALA A 16 2.965 -5.191 11.103 1.00 0.00 O ATOM 243 CB ALA A 16 1.439 -7.081 9.302 1.00 0.00 C ATOM 0 H ALA A 16 1.098 -5.544 7.390 1.00 0.00 H new ATOM 0 HA ALA A 16 0.448 -5.437 10.217 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.721 -7.526 10.256 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.511 -7.532 8.951 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.228 -7.259 8.571 1.00 0.00 H new ATOM 249 N GLU A 17 2.997 -3.947 9.214 1.00 0.00 N ATOM 250 CA GLU A 17 4.187 -3.204 9.591 1.00 0.00 C ATOM 251 C GLU A 17 3.870 -1.711 9.693 1.00 0.00 C ATOM 252 O GLU A 17 4.104 -1.092 10.730 1.00 0.00 O ATOM 253 CB GLU A 17 5.327 -3.457 8.602 1.00 0.00 C ATOM 254 CG GLU A 17 6.664 -2.981 9.174 1.00 0.00 C ATOM 255 CD GLU A 17 7.606 -4.161 9.419 1.00 0.00 C ATOM 256 OE1 GLU A 17 7.164 -5.221 9.885 1.00 0.00 O ATOM 257 OE2 GLU A 17 8.840 -3.948 9.107 1.00 0.00 O ATOM 0 H GLU A 17 2.603 -3.691 8.309 1.00 0.00 H new ATOM 0 HA GLU A 17 4.515 -3.553 10.570 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.384 -4.521 8.371 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.123 -2.938 7.665 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.129 -2.277 8.484 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.494 -2.446 10.109 1.00 0.00 H new ATOM 265 N GLY A 18 3.343 -1.175 8.601 1.00 0.00 N ATOM 266 CA GLY A 18 2.992 0.234 8.555 1.00 0.00 C ATOM 267 C GLY A 18 3.759 0.954 7.443 1.00 0.00 C ATOM 268 O GLY A 18 3.933 0.412 6.353 1.00 0.00 O ATOM 0 H GLY A 18 3.151 -1.691 7.742 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.920 0.340 8.390 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.214 0.699 9.515 1.00 0.00 H new ATOM 272 N ASP A 19 4.196 2.165 7.758 1.00 0.00 N ATOM 273 CA ASP A 19 4.940 2.964 6.800 1.00 0.00 C ATOM 274 C ASP A 19 5.341 4.290 7.451 1.00 0.00 C ATOM 275 O ASP A 19 4.484 5.048 7.902 1.00 0.00 O ATOM 276 CB ASP A 19 4.090 3.280 5.568 1.00 0.00 C ATOM 277 CG ASP A 19 4.837 3.219 4.234 1.00 0.00 C ATOM 278 OD1 ASP A 19 4.786 2.206 3.520 1.00 0.00 O ATOM 279 OD2 ASP A 19 5.501 4.282 3.932 1.00 0.00 O ATOM 0 H ASP A 19 4.049 2.612 8.663 1.00 0.00 H new ATOM 0 HA ASP A 19 5.818 2.394 6.495 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.255 2.580 5.532 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.665 4.277 5.684 1.00 0.00 H new ATOM 285 N PRO A 20 6.679 4.535 7.479 1.00 0.00 N ATOM 286 CA PRO A 20 7.203 5.755 8.067 1.00 0.00 C ATOM 287 C PRO A 20 6.968 6.953 7.144 1.00 0.00 C ATOM 288 O PRO A 20 6.680 8.054 7.611 1.00 0.00 O ATOM 289 CB PRO A 20 8.677 5.473 8.310 1.00 0.00 C ATOM 290 CG PRO A 20 9.025 4.284 7.429 1.00 0.00 C ATOM 291 CD PRO A 20 7.723 3.659 6.954 1.00 0.00 C ATOM 0 HA PRO A 20 6.703 6.022 8.998 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.287 6.339 8.056 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.864 5.249 9.360 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.628 4.602 6.579 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.617 3.557 7.985 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.684 3.604 5.866 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.612 2.642 7.329 1.00 0.00 H new ATOM 299 N ASP A 21 7.101 6.698 5.851 1.00 0.00 N ATOM 300 CA ASP A 21 6.906 7.742 4.859 1.00 0.00 C ATOM 301 C ASP A 21 5.717 8.613 5.267 1.00 0.00 C ATOM 302 O ASP A 21 5.794 9.839 5.216 1.00 0.00 O ATOM 303 CB ASP A 21 6.604 7.144 3.483 1.00 0.00 C ATOM 304 CG ASP A 21 7.272 7.859 2.307 1.00 0.00 C ATOM 305 OD1 ASP A 21 8.383 7.502 1.889 1.00 0.00 O ATOM 306 OD2 ASP A 21 6.593 8.836 1.806 1.00 0.00 O ATOM 0 H ASP A 21 7.341 5.784 5.467 1.00 0.00 H new ATOM 0 HA ASP A 21 7.822 8.330 4.804 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.918 6.100 3.480 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.525 7.153 3.329 1.00 0.00 H new ATOM 312 N ASN A 22 4.643 7.945 5.664 1.00 0.00 N ATOM 313 CA ASN A 22 3.439 8.643 6.081 1.00 0.00 C ATOM 314 C ASN A 22 3.129 8.290 7.537 1.00 0.00 C ATOM 315 O ASN A 22 1.965 8.199 7.923 1.00 0.00 O ATOM 316 CB ASN A 22 2.239 8.228 5.228 1.00 0.00 C ATOM 317 CG ASN A 22 2.147 9.080 3.960 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.275 9.919 3.807 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.094 8.818 3.063 1.00 0.00 N ATOM 0 H ASN A 22 4.582 6.928 5.706 1.00 0.00 H new ATOM 0 HA ASN A 22 3.611 9.713 5.964 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.327 7.176 4.958 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.322 8.333 5.808 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.120 9.333 2.183 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.794 8.102 3.255 1.00 0.00 H new ATOM 326 N GLY A 23 4.191 8.100 8.306 1.00 0.00 N ATOM 327 CA GLY A 23 4.047 7.759 9.711 1.00 0.00 C ATOM 328 C GLY A 23 2.846 6.837 9.931 1.00 0.00 C ATOM 329 O GLY A 23 1.726 7.307 10.126 1.00 0.00 O ATOM 0 H GLY A 23 5.155 8.176 7.982 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.955 7.270 10.065 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.924 8.669 10.299 1.00 0.00 H new ATOM 333 N VAL A 24 3.120 5.541 9.892 1.00 0.00 N ATOM 334 CA VAL A 24 2.076 4.550 10.085 1.00 0.00 C ATOM 335 C VAL A 24 2.556 3.498 11.086 1.00 0.00 C ATOM 336 O VAL A 24 3.755 3.252 11.207 1.00 0.00 O ATOM 337 CB VAL A 24 1.668 3.950 8.737 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.931 2.623 8.928 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.821 4.937 7.932 1.00 0.00 C ATOM 0 H VAL A 24 4.050 5.155 9.730 1.00 0.00 H new ATOM 0 HA VAL A 24 1.183 5.013 10.504 1.00 0.00 H new ATOM 0 HB VAL A 24 2.577 3.749 8.170 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.652 2.218 7.955 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.582 1.916 9.442 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.033 2.788 9.523 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.544 4.486 6.979 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.081 5.184 8.492 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.395 5.846 7.751 1.00 0.00 H new ATOM 349 N LYS A 25 1.595 2.905 11.780 1.00 0.00 N ATOM 350 CA LYS A 25 1.905 1.885 12.767 1.00 0.00 C ATOM 351 C LYS A 25 1.658 0.502 12.160 1.00 0.00 C ATOM 352 O LYS A 25 0.990 0.380 11.135 1.00 0.00 O ATOM 353 CB LYS A 25 1.127 2.137 14.060 1.00 0.00 C ATOM 354 CG LYS A 25 1.929 3.017 15.021 1.00 0.00 C ATOM 355 CD LYS A 25 1.044 3.539 16.155 1.00 0.00 C ATOM 356 CE LYS A 25 0.852 2.473 17.235 1.00 0.00 C ATOM 357 NZ LYS A 25 1.236 3.004 18.562 1.00 0.00 N ATOM 0 H LYS A 25 0.601 3.112 11.678 1.00 0.00 H new ATOM 0 HA LYS A 25 2.959 1.929 13.042 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.176 2.618 13.829 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.895 1.186 14.540 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.759 2.445 15.436 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.361 3.856 14.476 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.496 4.429 16.593 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.074 3.837 15.757 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.189 2.149 17.254 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.455 1.596 17.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.099 2.267 19.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.235 3.291 18.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.643 3.827 18.791 1.00 0.00 H new ATOM 370 N PRO A 26 2.226 -0.532 12.837 1.00 0.00 N ATOM 371 CA PRO A 26 2.074 -1.902 12.376 1.00 0.00 C ATOM 372 C PRO A 26 0.670 -2.429 12.677 1.00 0.00 C ATOM 373 O PRO A 26 0.024 -1.981 13.623 1.00 0.00 O ATOM 374 CB PRO A 26 3.167 -2.680 13.089 1.00 0.00 C ATOM 375 CG PRO A 26 3.590 -1.820 14.269 1.00 0.00 C ATOM 376 CD PRO A 26 3.024 -0.426 14.055 1.00 0.00 C ATOM 0 HA PRO A 26 2.177 -1.997 11.295 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.800 -3.650 13.425 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.009 -2.870 12.423 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.219 -2.243 15.202 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.677 -1.783 14.345 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.414 -0.112 14.902 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.819 0.311 13.944 1.00 0.00 H new ATOM 384 N GLY A 27 0.239 -3.375 11.854 1.00 0.00 N ATOM 385 CA GLY A 27 -1.077 -3.968 12.021 1.00 0.00 C ATOM 386 C GLY A 27 -2.153 -3.113 11.350 1.00 0.00 C ATOM 387 O GLY A 27 -3.312 -3.517 11.271 1.00 0.00 O ATOM 0 H GLY A 27 0.778 -3.745 11.071 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.085 -4.970 11.593 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.300 -4.073 13.083 1.00 0.00 H new ATOM 391 N THR A 28 -1.731 -1.947 10.883 1.00 0.00 N ATOM 392 CA THR A 28 -2.645 -1.031 10.221 1.00 0.00 C ATOM 393 C THR A 28 -3.009 -1.553 8.830 1.00 0.00 C ATOM 394 O THR A 28 -2.216 -2.250 8.198 1.00 0.00 O ATOM 395 CB THR A 28 -1.993 0.353 10.199 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.902 0.716 11.574 1.00 0.00 O ATOM 397 CG2 THR A 28 -2.906 1.421 9.592 1.00 0.00 C ATOM 0 H THR A 28 -0.769 -1.615 10.950 1.00 0.00 H new ATOM 0 HA THR A 28 -3.588 -0.954 10.762 1.00 0.00 H new ATOM 0 HB THR A 28 -1.062 0.306 9.633 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.963 0.702 11.855 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.395 2.384 9.601 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.151 1.149 8.565 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.823 1.491 10.177 1.00 0.00 H new ATOM 405 N SER A 29 -4.208 -1.196 8.394 1.00 0.00 N ATOM 406 CA SER A 29 -4.687 -1.620 7.089 1.00 0.00 C ATOM 407 C SER A 29 -4.625 -0.451 6.104 1.00 0.00 C ATOM 408 O SER A 29 -4.886 0.692 6.475 1.00 0.00 O ATOM 409 CB SER A 29 -6.113 -2.167 7.177 1.00 0.00 C ATOM 410 OG SER A 29 -7.084 -1.124 7.193 1.00 0.00 O ATOM 0 H SER A 29 -4.862 -0.618 8.921 1.00 0.00 H new ATOM 0 HA SER A 29 -4.041 -2.422 6.731 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.302 -2.825 6.329 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.215 -2.771 8.079 1.00 0.00 H new ATOM 0 HG SER A 29 -7.982 -1.513 7.248 1.00 0.00 H new ATOM 416 N PHE A 30 -4.279 -0.779 4.868 1.00 0.00 N ATOM 417 CA PHE A 30 -4.181 0.230 3.827 1.00 0.00 C ATOM 418 C PHE A 30 -5.434 1.107 3.792 1.00 0.00 C ATOM 419 O PHE A 30 -5.338 2.330 3.708 1.00 0.00 O ATOM 420 CB PHE A 30 -4.055 -0.513 2.495 1.00 0.00 C ATOM 421 CG PHE A 30 -3.666 0.383 1.317 1.00 0.00 C ATOM 422 CD1 PHE A 30 -2.358 0.675 1.088 1.00 0.00 C ATOM 423 CD2 PHE A 30 -4.628 0.887 0.499 1.00 0.00 C ATOM 424 CE1 PHE A 30 -1.996 1.506 -0.005 1.00 0.00 C ATOM 425 CE2 PHE A 30 -4.267 1.718 -0.594 1.00 0.00 C ATOM 426 CZ PHE A 30 -2.959 2.010 -0.823 1.00 0.00 C ATOM 0 H PHE A 30 -4.063 -1.728 4.564 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.324 0.877 4.015 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.310 -1.302 2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.004 -0.999 2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.594 0.275 1.738 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.667 0.655 0.681 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.957 1.738 -0.187 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.031 2.118 -1.244 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.685 2.642 -1.654 1.00 0.00 H new ATOM 436 N ASP A 31 -6.581 0.447 3.859 1.00 0.00 N ATOM 437 CA ASP A 31 -7.852 1.151 3.836 1.00 0.00 C ATOM 438 C ASP A 31 -7.868 2.201 4.950 1.00 0.00 C ATOM 439 O ASP A 31 -8.585 3.196 4.859 1.00 0.00 O ATOM 440 CB ASP A 31 -9.018 0.191 4.075 1.00 0.00 C ATOM 441 CG ASP A 31 -9.820 -0.176 2.824 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.285 -0.195 1.706 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.062 -0.455 3.035 1.00 0.00 O ATOM 0 H ASP A 31 -6.657 -0.568 3.929 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.963 1.615 2.856 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.630 -0.725 4.521 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.694 0.639 4.803 1.00 0.00 H new ATOM 449 N ASP A 32 -7.070 1.942 5.975 1.00 0.00 N ATOM 450 CA ASP A 32 -6.984 2.851 7.105 1.00 0.00 C ATOM 451 C ASP A 32 -6.124 4.056 6.719 1.00 0.00 C ATOM 452 O ASP A 32 -6.381 5.175 7.162 1.00 0.00 O ATOM 453 CB ASP A 32 -6.332 2.172 8.311 1.00 0.00 C ATOM 454 CG ASP A 32 -6.537 2.889 9.646 1.00 0.00 C ATOM 455 OD1 ASP A 32 -5.965 3.961 9.890 1.00 0.00 O ATOM 456 OD2 ASP A 32 -7.334 2.294 10.468 1.00 0.00 O ATOM 0 H ASP A 32 -6.477 1.115 6.047 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.996 3.158 7.368 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.726 1.159 8.396 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.262 2.083 8.124 1.00 0.00 H new ATOM 462 N LEU A 33 -5.119 3.788 5.898 1.00 0.00 N ATOM 463 CA LEU A 33 -4.220 4.836 5.448 1.00 0.00 C ATOM 464 C LEU A 33 -5.038 6.062 5.035 1.00 0.00 C ATOM 465 O LEU A 33 -6.218 5.944 4.710 1.00 0.00 O ATOM 466 CB LEU A 33 -3.296 4.313 4.346 1.00 0.00 C ATOM 467 CG LEU A 33 -2.293 3.237 4.766 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.528 2.699 3.555 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.352 3.758 5.853 1.00 0.00 C ATOM 0 H LEU A 33 -4.908 2.859 5.533 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.564 5.149 6.260 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.913 3.912 3.542 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.742 5.156 3.933 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.847 2.402 5.194 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.821 1.936 3.881 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.231 2.264 2.845 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.986 3.514 3.076 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.650 2.973 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.802 4.620 5.475 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.933 4.053 6.727 1.00 0.00 H new ATOM 481 N PRO A 34 -4.360 7.240 5.061 1.00 0.00 N ATOM 482 CA PRO A 34 -5.011 8.486 4.693 1.00 0.00 C ATOM 483 C PRO A 34 -5.192 8.584 3.177 1.00 0.00 C ATOM 484 O PRO A 34 -4.583 7.824 2.426 1.00 0.00 O ATOM 485 CB PRO A 34 -4.117 9.579 5.257 1.00 0.00 C ATOM 486 CG PRO A 34 -2.769 8.924 5.512 1.00 0.00 C ATOM 487 CD PRO A 34 -2.961 7.418 5.440 1.00 0.00 C ATOM 0 HA PRO A 34 -6.020 8.568 5.096 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -4.022 10.407 4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.533 9.988 6.178 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.039 9.252 4.771 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.383 9.213 6.489 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.292 6.968 4.707 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.747 6.945 6.399 1.00 0.00 H new ATOM 495 N ALA A 35 -6.031 9.526 2.773 1.00 0.00 N ATOM 496 CA ALA A 35 -6.299 9.733 1.360 1.00 0.00 C ATOM 497 C ALA A 35 -5.087 10.401 0.708 1.00 0.00 C ATOM 498 O ALA A 35 -4.815 10.186 -0.473 1.00 0.00 O ATOM 499 CB ALA A 35 -7.577 10.559 1.198 1.00 0.00 C ATOM 0 H ALA A 35 -6.534 10.154 3.399 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.461 8.780 0.857 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.778 10.714 0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.414 10.028 1.652 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.451 11.524 1.689 1.00 0.00 H new ATOM 505 N ASP A 36 -4.390 11.198 1.505 1.00 0.00 N ATOM 506 CA ASP A 36 -3.213 11.898 1.020 1.00 0.00 C ATOM 507 C ASP A 36 -2.042 10.918 0.932 1.00 0.00 C ATOM 508 O ASP A 36 -0.931 11.304 0.572 1.00 0.00 O ATOM 509 CB ASP A 36 -2.814 13.028 1.971 1.00 0.00 C ATOM 510 CG ASP A 36 -2.869 14.433 1.367 1.00 0.00 C ATOM 511 OD1 ASP A 36 -3.561 15.323 1.883 1.00 0.00 O ATOM 512 OD2 ASP A 36 -2.154 14.598 0.306 1.00 0.00 O ATOM 0 H ASP A 36 -4.618 11.374 2.483 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.449 12.316 0.041 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.469 12.998 2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.801 12.842 2.327 1.00 0.00 H new ATOM 518 N TRP A 37 -2.330 9.669 1.267 1.00 0.00 N ATOM 519 CA TRP A 37 -1.314 8.631 1.230 1.00 0.00 C ATOM 520 C TRP A 37 -1.253 8.080 -0.196 1.00 0.00 C ATOM 521 O TRP A 37 -2.286 7.848 -0.820 1.00 0.00 O ATOM 522 CB TRP A 37 -1.596 7.551 2.277 1.00 0.00 C ATOM 523 CG TRP A 37 -0.482 6.512 2.414 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.388 6.361 3.422 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.150 5.477 1.464 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.251 5.310 3.194 1.00 0.00 N ATOM 527 CE2 TRP A 37 0.914 4.755 1.965 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.730 5.161 0.223 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.490 3.671 1.291 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.143 4.075 -0.438 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.929 3.338 0.052 1.00 0.00 C ATOM 0 H TRP A 37 -3.253 9.352 1.565 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.336 9.038 1.488 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.754 8.029 3.244 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.524 7.042 2.018 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.410 6.985 4.303 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.999 4.997 3.813 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.563 5.712 -0.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.322 3.121 1.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.552 3.790 -1.396 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.327 2.513 -0.520 1.00 0.00 H new ATOM 542 N VAL A 38 -0.030 7.887 -0.669 1.00 0.00 N ATOM 543 CA VAL A 38 0.179 7.367 -2.010 1.00 0.00 C ATOM 544 C VAL A 38 1.512 6.617 -2.059 1.00 0.00 C ATOM 545 O VAL A 38 2.468 6.998 -1.385 1.00 0.00 O ATOM 546 CB VAL A 38 0.095 8.504 -3.031 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.319 9.086 -3.088 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.125 9.594 -2.724 1.00 0.00 C ATOM 0 H VAL A 38 0.825 8.081 -0.148 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.605 6.655 -2.270 1.00 0.00 H new ATOM 0 HB VAL A 38 0.327 8.091 -4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.351 9.892 -3.821 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.023 8.305 -3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.592 9.476 -2.107 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.044 10.390 -3.464 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.938 10.002 -1.731 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.127 9.167 -2.758 1.00 0.00 H new ATOM 558 N CYS A 39 1.533 5.564 -2.863 1.00 0.00 N ATOM 559 CA CYS A 39 2.732 4.758 -3.009 1.00 0.00 C ATOM 560 C CYS A 39 3.945 5.689 -2.972 1.00 0.00 C ATOM 561 O CYS A 39 4.293 6.302 -3.980 1.00 0.00 O ATOM 562 CB CYS A 39 2.697 3.917 -4.287 1.00 0.00 C ATOM 563 SG CYS A 39 4.340 3.498 -4.975 1.00 0.00 S ATOM 0 H CYS A 39 0.738 5.251 -3.420 1.00 0.00 H new ATOM 0 HA CYS A 39 2.796 4.046 -2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.158 2.992 -4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.128 4.456 -5.045 1.00 0.00 H new ATOM 0 HG CYS A 39 4.901 2.588 -4.235 1.00 0.00 H new ATOM 568 N PRO A 40 4.572 5.769 -1.768 1.00 0.00 N ATOM 569 CA PRO A 40 5.739 6.616 -1.586 1.00 0.00 C ATOM 570 C PRO A 40 6.978 5.988 -2.228 1.00 0.00 C ATOM 571 O PRO A 40 7.932 5.641 -1.534 1.00 0.00 O ATOM 572 CB PRO A 40 5.872 6.786 -0.082 1.00 0.00 C ATOM 573 CG PRO A 40 5.062 5.659 0.538 1.00 0.00 C ATOM 574 CD PRO A 40 4.188 5.059 -0.551 1.00 0.00 C ATOM 0 HA PRO A 40 5.635 7.585 -2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.916 6.732 0.226 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.496 7.758 0.236 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.723 4.901 0.958 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.448 6.036 1.356 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.357 3.987 -0.648 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.130 5.196 -0.330 1.00 0.00 H new ATOM 582 N VAL A 41 6.922 5.861 -3.546 1.00 0.00 N ATOM 583 CA VAL A 41 8.028 5.281 -4.289 1.00 0.00 C ATOM 584 C VAL A 41 7.955 5.741 -5.746 1.00 0.00 C ATOM 585 O VAL A 41 8.972 6.090 -6.342 1.00 0.00 O ATOM 586 CB VAL A 41 8.014 3.758 -4.142 1.00 0.00 C ATOM 587 CG1 VAL A 41 7.056 3.322 -3.032 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.660 3.082 -5.469 1.00 0.00 C ATOM 0 H VAL A 41 6.128 6.150 -4.118 1.00 0.00 H new ATOM 0 HA VAL A 41 8.981 5.625 -3.887 1.00 0.00 H new ATOM 0 HB VAL A 41 9.018 3.440 -3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.066 2.235 -2.949 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.372 3.761 -2.086 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.047 3.659 -3.269 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.657 2.000 -5.337 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.672 3.411 -5.793 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.398 3.353 -6.224 1.00 0.00 H new ATOM 598 N CYS A 42 6.741 5.729 -6.277 1.00 0.00 N ATOM 599 CA CYS A 42 6.522 6.141 -7.653 1.00 0.00 C ATOM 600 C CYS A 42 5.444 7.226 -7.664 1.00 0.00 C ATOM 601 O CYS A 42 5.604 8.259 -8.312 1.00 0.00 O ATOM 602 CB CYS A 42 6.148 4.956 -8.546 1.00 0.00 C ATOM 603 SG CYS A 42 4.350 4.719 -8.794 1.00 0.00 S ATOM 0 H CYS A 42 5.899 5.440 -5.779 1.00 0.00 H new ATOM 0 HA CYS A 42 7.447 6.545 -8.066 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.620 5.089 -9.519 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.564 4.047 -8.112 1.00 0.00 H new ATOM 0 HG CYS A 42 3.923 5.551 -9.697 1.00 0.00 H new ATOM 608 N GLY A 43 4.369 6.954 -6.938 1.00 0.00 N ATOM 609 CA GLY A 43 3.264 7.895 -6.856 1.00 0.00 C ATOM 610 C GLY A 43 1.920 7.164 -6.870 1.00 0.00 C ATOM 611 O GLY A 43 1.698 6.249 -6.078 1.00 0.00 O ATOM 0 H GLY A 43 4.240 6.096 -6.402 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.351 8.486 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.312 8.592 -7.693 1.00 0.00 H new ATOM 615 N ALA A 44 1.057 7.596 -7.778 1.00 0.00 N ATOM 616 CA ALA A 44 -0.259 6.995 -7.906 1.00 0.00 C ATOM 617 C ALA A 44 -0.988 7.085 -6.563 1.00 0.00 C ATOM 618 O ALA A 44 -0.376 6.925 -5.509 1.00 0.00 O ATOM 619 CB ALA A 44 -0.117 5.552 -8.396 1.00 0.00 C ATOM 0 H ALA A 44 1.244 8.356 -8.432 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.856 7.532 -8.643 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.105 5.101 -8.492 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.381 5.544 -9.366 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.474 4.981 -7.680 1.00 0.00 H new ATOM 625 N PRO A 45 -2.320 7.347 -6.649 1.00 0.00 N ATOM 626 CA PRO A 45 -3.139 7.460 -5.454 1.00 0.00 C ATOM 627 C PRO A 45 -3.414 6.083 -4.845 1.00 0.00 C ATOM 628 O PRO A 45 -3.432 5.079 -5.555 1.00 0.00 O ATOM 629 CB PRO A 45 -4.403 8.171 -5.909 1.00 0.00 C ATOM 630 CG PRO A 45 -4.448 8.015 -7.421 1.00 0.00 C ATOM 631 CD PRO A 45 -3.079 7.541 -7.881 1.00 0.00 C ATOM 0 HA PRO A 45 -2.647 8.020 -4.659 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -5.286 7.733 -5.445 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -4.383 9.223 -5.625 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -5.217 7.298 -7.708 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -4.703 8.963 -7.895 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -3.152 6.615 -8.451 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.602 8.277 -8.528 1.00 0.00 H new ATOM 639 N LYS A 46 -3.620 6.081 -3.537 1.00 0.00 N ATOM 640 CA LYS A 46 -3.893 4.844 -2.824 1.00 0.00 C ATOM 641 C LYS A 46 -5.074 4.130 -3.484 1.00 0.00 C ATOM 642 O LYS A 46 -5.280 2.936 -3.272 1.00 0.00 O ATOM 643 CB LYS A 46 -4.096 5.119 -1.333 1.00 0.00 C ATOM 644 CG LYS A 46 -5.510 5.633 -1.057 1.00 0.00 C ATOM 645 CD LYS A 46 -6.359 4.563 -0.369 1.00 0.00 C ATOM 646 CE LYS A 46 -7.240 5.178 0.720 1.00 0.00 C ATOM 647 NZ LYS A 46 -8.129 6.212 0.144 1.00 0.00 N ATOM 0 H LYS A 46 -3.604 6.916 -2.952 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.038 4.171 -2.887 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.920 4.206 -0.764 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.366 5.853 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.461 6.522 -0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.982 5.930 -1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -6.984 4.060 -1.107 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.710 3.805 0.069 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.837 4.400 1.195 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.615 5.619 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.854 6.474 0.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.569 7.052 -0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.590 5.837 -0.710 1.00 0.00 H new ATOM 660 N SER A 47 -5.820 4.892 -4.272 1.00 0.00 N ATOM 661 CA SER A 47 -6.975 4.347 -4.964 1.00 0.00 C ATOM 662 C SER A 47 -6.519 3.443 -6.111 1.00 0.00 C ATOM 663 O SER A 47 -7.327 2.725 -6.699 1.00 0.00 O ATOM 664 CB SER A 47 -7.876 5.464 -5.495 1.00 0.00 C ATOM 665 OG SER A 47 -9.216 5.337 -5.025 1.00 0.00 O ATOM 0 H SER A 47 -5.646 5.882 -4.446 1.00 0.00 H new ATOM 0 HA SER A 47 -7.553 3.757 -4.253 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.474 6.430 -5.189 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.871 5.447 -6.585 1.00 0.00 H new ATOM 0 HG SER A 47 -9.759 6.069 -5.384 1.00 0.00 H new ATOM 671 N GLU A 48 -5.227 3.507 -6.395 1.00 0.00 N ATOM 672 CA GLU A 48 -4.654 2.703 -7.461 1.00 0.00 C ATOM 673 C GLU A 48 -3.862 1.532 -6.876 1.00 0.00 C ATOM 674 O GLU A 48 -2.840 1.130 -7.431 1.00 0.00 O ATOM 675 CB GLU A 48 -3.775 3.556 -8.379 1.00 0.00 C ATOM 676 CG GLU A 48 -4.579 4.699 -9.001 1.00 0.00 C ATOM 677 CD GLU A 48 -3.876 5.252 -10.243 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.815 4.743 -10.632 1.00 0.00 O ATOM 679 OE2 GLU A 48 -4.472 6.246 -10.809 1.00 0.00 O ATOM 0 H GLU A 48 -4.560 4.103 -5.905 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.468 2.300 -8.064 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.938 3.962 -7.812 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.353 2.932 -9.167 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.574 4.344 -9.270 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.712 5.496 -8.269 1.00 0.00 H new ATOM 687 N PHE A 49 -4.363 1.018 -5.763 1.00 0.00 N ATOM 688 CA PHE A 49 -3.715 -0.098 -5.096 1.00 0.00 C ATOM 689 C PHE A 49 -4.614 -1.336 -5.100 1.00 0.00 C ATOM 690 O PHE A 49 -5.811 -1.239 -4.835 1.00 0.00 O ATOM 691 CB PHE A 49 -3.462 0.330 -3.649 1.00 0.00 C ATOM 692 CG PHE A 49 -2.013 0.724 -3.361 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.588 1.990 -3.618 1.00 0.00 C ATOM 694 CD2 PHE A 49 -1.148 -0.191 -2.846 1.00 0.00 C ATOM 695 CE1 PHE A 49 -0.243 2.357 -3.350 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.197 0.175 -2.578 1.00 0.00 C ATOM 697 CZ PHE A 49 0.622 1.441 -2.836 1.00 0.00 C ATOM 0 H PHE A 49 -5.211 1.354 -5.306 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.789 -0.353 -5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.111 1.173 -3.412 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.745 -0.487 -2.985 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.274 2.717 -4.026 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.485 -1.196 -2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.093 3.363 -3.554 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.883 -0.552 -2.169 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.646 1.719 -2.633 1.00 0.00 H new ATOM 707 N GLU A 50 -4.003 -2.472 -5.404 1.00 0.00 N ATOM 708 CA GLU A 50 -4.733 -3.727 -5.445 1.00 0.00 C ATOM 709 C GLU A 50 -3.991 -4.800 -4.645 1.00 0.00 C ATOM 710 O GLU A 50 -2.791 -4.681 -4.405 1.00 0.00 O ATOM 711 CB GLU A 50 -4.963 -4.180 -6.889 1.00 0.00 C ATOM 712 CG GLU A 50 -3.663 -4.687 -7.517 1.00 0.00 C ATOM 713 CD GLU A 50 -3.886 -5.110 -8.971 1.00 0.00 C ATOM 714 OE1 GLU A 50 -3.513 -4.373 -9.895 1.00 0.00 O ATOM 715 OE2 GLU A 50 -4.469 -6.251 -9.123 1.00 0.00 O ATOM 0 H GLU A 50 -3.010 -2.549 -5.624 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.710 -3.572 -4.987 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -5.714 -4.970 -6.911 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.356 -3.350 -7.476 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.905 -3.905 -7.474 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.283 -5.532 -6.943 1.00 0.00 H new ATOM 723 N ALA A 51 -4.737 -5.823 -4.255 1.00 0.00 N ATOM 724 CA ALA A 51 -4.165 -6.916 -3.487 1.00 0.00 C ATOM 725 C ALA A 51 -3.559 -7.944 -4.445 1.00 0.00 C ATOM 726 O ALA A 51 -4.258 -8.491 -5.297 1.00 0.00 O ATOM 727 CB ALA A 51 -5.241 -7.523 -2.584 1.00 0.00 C ATOM 0 H ALA A 51 -5.732 -5.918 -4.456 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.364 -6.555 -2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.812 -8.343 -2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.618 -6.760 -1.904 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.060 -7.900 -3.197 1.00 0.00 H new ATOM 733 N ALA A 52 -2.266 -8.176 -4.273 1.00 0.00 N ATOM 734 CA ALA A 52 -1.559 -9.128 -5.111 1.00 0.00 C ATOM 735 C ALA A 52 -1.377 -10.440 -4.344 1.00 0.00 C ATOM 736 O ALA A 52 -2.334 -10.973 -3.783 1.00 0.00 O ATOM 737 CB ALA A 52 -0.225 -8.525 -5.557 1.00 0.00 C ATOM 0 H ALA A 52 -1.690 -7.721 -3.565 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.135 -9.348 -6.010 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.305 -9.240 -6.186 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.410 -7.611 -6.122 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.381 -8.293 -4.681 1.00 0.00 H new