USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Set 1.1: A 16 SER OG : rot 108:sc= 0.0423 USER MOD Set 1.2: A 26 THR OG1 : rot -177:sc= 0.0436 USER MOD Set 2.1: A 13 LYS NZ :NH3+ 150:sc= 0.0722 (180deg=0) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.0708 X(o=0.14,f=-0.02) USER MOD Single : A 1 CYS N :NH3+ 121:sc= -0.0469 (180deg=-0.39) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0218 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0359 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.04 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot -89:sc= 0.00276 USER MOD Single : A 30 THR OG1 : rot 86:sc= 0.0632 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.032 1.025 -5.989 1.00 0.00 N ATOM 2 CA CYS A 1 0.993 -0.426 -6.027 1.00 0.00 C ATOM 3 C CYS A 1 -0.366 -0.895 -6.514 1.00 0.00 C ATOM 4 O CYS A 1 -1.398 -0.364 -6.105 1.00 0.00 O ATOM 5 CB CYS A 1 1.290 -1.026 -4.647 1.00 0.00 C ATOM 6 SG CYS A 1 2.912 -0.571 -3.963 1.00 0.00 S ATOM 0 H3 CYS A 1 1.238 1.341 -5.020 1.00 0.00 H new ATOM 0 HA CYS A 1 1.764 -0.768 -6.718 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.514 -0.708 -3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.230 -2.112 -4.716 1.00 0.00 H new ATOM 11 N GLY A 2 -0.359 -1.900 -7.375 1.00 0.00 N ATOM 12 CA GLY A 2 -1.597 -2.448 -7.906 1.00 0.00 C ATOM 13 C GLY A 2 -2.325 -3.290 -6.879 1.00 0.00 C ATOM 14 O GLY A 2 -2.588 -4.471 -7.105 1.00 0.00 O ATOM 0 H GLY A 2 0.488 -2.352 -7.720 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.244 -1.634 -8.233 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.379 -3.055 -8.785 1.00 0.00 H new ATOM 18 N GLU A 3 -2.632 -2.684 -5.742 1.00 0.00 N ATOM 19 CA GLU A 3 -3.309 -3.369 -4.659 1.00 0.00 C ATOM 20 C GLU A 3 -4.398 -2.498 -4.055 1.00 0.00 C ATOM 21 O GLU A 3 -4.624 -1.366 -4.478 1.00 0.00 O ATOM 22 CB GLU A 3 -2.322 -3.715 -3.546 1.00 0.00 C ATOM 23 CG GLU A 3 -1.201 -4.643 -3.949 1.00 0.00 C ATOM 24 CD GLU A 3 -0.379 -5.058 -2.754 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.114 -4.172 -2.031 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.229 -6.272 -2.525 1.00 0.00 O ATOM 0 H GLU A 3 -2.418 -1.706 -5.547 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.748 -4.275 -5.078 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.888 -2.790 -3.166 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.872 -4.171 -2.723 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.614 -5.527 -4.434 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.561 -4.148 -4.680 1.00 0.00 H new ATOM 33 N SER A 4 -5.035 -3.040 -3.035 1.00 0.00 N ATOM 34 CA SER A 4 -6.075 -2.350 -2.303 1.00 0.00 C ATOM 35 C SER A 4 -6.082 -2.879 -0.878 1.00 0.00 C ATOM 36 O SER A 4 -6.129 -4.092 -0.667 1.00 0.00 O ATOM 37 CB SER A 4 -7.441 -2.569 -2.961 1.00 0.00 C ATOM 38 OG SER A 4 -7.423 -2.174 -4.320 1.00 0.00 O ATOM 0 H SER A 4 -4.842 -3.980 -2.689 1.00 0.00 H new ATOM 0 HA SER A 4 -5.878 -1.278 -2.305 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.718 -3.621 -2.889 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.201 -2.001 -2.424 1.00 0.00 H new ATOM 0 HG SER A 4 -8.306 -2.326 -4.716 1.00 0.00 H new ATOM 44 N CYS A 5 -6.017 -1.987 0.095 1.00 0.00 N ATOM 45 CA CYS A 5 -6.003 -2.385 1.499 1.00 0.00 C ATOM 46 C CYS A 5 -7.392 -2.823 1.966 1.00 0.00 C ATOM 47 O CYS A 5 -7.936 -2.293 2.934 1.00 0.00 O ATOM 48 CB CYS A 5 -5.481 -1.239 2.362 1.00 0.00 C ATOM 49 SG CYS A 5 -6.013 0.407 1.793 1.00 0.00 S ATOM 0 H CYS A 5 -5.973 -0.979 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.335 -3.240 1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.819 -1.386 3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.392 -1.274 2.377 1.00 0.00 H new ATOM 54 N PHE A 6 -7.962 -3.800 1.268 1.00 0.00 N ATOM 55 CA PHE A 6 -9.281 -4.315 1.604 1.00 0.00 C ATOM 56 C PHE A 6 -9.277 -4.992 2.970 1.00 0.00 C ATOM 57 O PHE A 6 -10.284 -4.984 3.673 1.00 0.00 O ATOM 58 CB PHE A 6 -9.800 -5.269 0.514 1.00 0.00 C ATOM 59 CG PHE A 6 -8.765 -6.202 -0.063 1.00 0.00 C ATOM 60 CD1 PHE A 6 -8.110 -7.132 0.731 1.00 0.00 C ATOM 61 CD2 PHE A 6 -8.449 -6.144 -1.411 1.00 0.00 C ATOM 62 CE1 PHE A 6 -7.162 -7.981 0.193 1.00 0.00 C ATOM 63 CE2 PHE A 6 -7.503 -6.990 -1.955 1.00 0.00 C ATOM 64 CZ PHE A 6 -6.859 -7.910 -1.152 1.00 0.00 C ATOM 0 H PHE A 6 -7.527 -4.251 0.463 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.964 -3.467 1.656 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.612 -5.865 0.931 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.223 -4.675 -0.296 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.344 -7.193 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.950 -5.427 -2.045 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.659 -8.699 0.824 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.267 -6.932 -3.007 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.119 -8.573 -1.575 1.00 0.00 H new ATOM 74 N LEU A 7 -8.140 -5.564 3.339 1.00 0.00 N ATOM 75 CA LEU A 7 -8.004 -6.234 4.622 1.00 0.00 C ATOM 76 C LEU A 7 -7.220 -5.349 5.589 1.00 0.00 C ATOM 77 O LEU A 7 -6.409 -5.830 6.380 1.00 0.00 O ATOM 78 CB LEU A 7 -7.306 -7.589 4.437 1.00 0.00 C ATOM 79 CG LEU A 7 -7.357 -8.533 5.642 1.00 0.00 C ATOM 80 CD1 LEU A 7 -8.794 -8.911 5.966 1.00 0.00 C ATOM 81 CD2 LEU A 7 -6.522 -9.777 5.379 1.00 0.00 C ATOM 0 H LEU A 7 -7.297 -5.577 2.765 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.994 -6.413 5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.756 -8.095 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.261 -7.407 4.185 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.938 -8.014 6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.809 -9.582 6.825 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.363 -8.011 6.199 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.241 -9.411 5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.569 -10.437 6.245 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.911 -10.298 4.504 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.486 -9.489 5.199 1.00 0.00 H new ATOM 93 N GLY A 8 -7.465 -4.046 5.513 1.00 0.00 N ATOM 94 CA GLY A 8 -6.782 -3.102 6.378 1.00 0.00 C ATOM 95 C GLY A 8 -5.366 -2.789 5.919 1.00 0.00 C ATOM 96 O GLY A 8 -4.926 -1.643 5.986 1.00 0.00 O ATOM 0 H GLY A 8 -8.129 -3.624 4.863 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.356 -2.177 6.421 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.749 -3.504 7.390 1.00 0.00 H new ATOM 100 N THR A 9 -4.650 -3.805 5.465 1.00 0.00 N ATOM 101 CA THR A 9 -3.282 -3.630 5.012 1.00 0.00 C ATOM 102 C THR A 9 -3.073 -4.263 3.640 1.00 0.00 C ATOM 103 O THR A 9 -3.814 -5.164 3.236 1.00 0.00 O ATOM 104 CB THR A 9 -2.277 -4.232 6.023 1.00 0.00 C ATOM 105 OG1 THR A 9 -0.931 -4.014 5.580 1.00 0.00 O ATOM 106 CG2 THR A 9 -2.515 -5.725 6.215 1.00 0.00 C ATOM 0 H THR A 9 -4.996 -4.762 5.401 1.00 0.00 H new ATOM 0 HA THR A 9 -3.101 -2.558 4.936 1.00 0.00 H new ATOM 0 HB THR A 9 -2.429 -3.731 6.979 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.306 -4.399 6.230 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.794 -6.119 6.931 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.525 -5.887 6.591 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.397 -6.238 5.261 1.00 0.00 H new ATOM 114 N CYS A 10 -2.059 -3.783 2.936 1.00 0.00 N ATOM 115 CA CYS A 10 -1.718 -4.288 1.614 1.00 0.00 C ATOM 116 C CYS A 10 -0.856 -5.541 1.750 1.00 0.00 C ATOM 117 O CYS A 10 -0.336 -5.821 2.834 1.00 0.00 O ATOM 118 CB CYS A 10 -0.977 -3.208 0.827 1.00 0.00 C ATOM 119 SG CYS A 10 -1.797 -1.581 0.881 1.00 0.00 S ATOM 0 H CYS A 10 -1.450 -3.034 3.264 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.629 -4.549 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.034 -3.110 1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.884 -3.525 -0.212 1.00 0.00 H new ATOM 124 N TYR A 11 -0.709 -6.295 0.667 1.00 0.00 N ATOM 125 CA TYR A 11 0.089 -7.514 0.697 1.00 0.00 C ATOM 126 C TYR A 11 1.547 -7.224 0.350 1.00 0.00 C ATOM 127 O TYR A 11 2.463 -7.695 1.028 1.00 0.00 O ATOM 128 CB TYR A 11 -0.492 -8.549 -0.272 1.00 0.00 C ATOM 129 CG TYR A 11 0.187 -9.900 -0.203 1.00 0.00 C ATOM 130 CD1 TYR A 11 0.363 -10.549 1.014 1.00 0.00 C ATOM 131 CD2 TYR A 11 0.646 -10.527 -1.353 1.00 0.00 C ATOM 132 CE1 TYR A 11 0.978 -11.783 1.081 1.00 0.00 C ATOM 133 CE2 TYR A 11 1.262 -11.762 -1.295 1.00 0.00 C ATOM 134 CZ TYR A 11 1.425 -12.385 -0.076 1.00 0.00 C ATOM 135 OH TYR A 11 2.038 -13.616 -0.013 1.00 0.00 O ATOM 0 H TYR A 11 -1.130 -6.085 -0.238 1.00 0.00 H new ATOM 0 HA TYR A 11 0.056 -7.918 1.709 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.554 -8.675 -0.060 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.413 -8.165 -1.289 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.013 -10.080 1.922 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.519 -10.041 -2.309 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.108 -12.274 2.034 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.614 -12.237 -2.199 1.00 0.00 H new ATOM 0 HH TYR A 11 2.292 -13.901 -0.915 1.00 0.00 H new ATOM 145 N THR A 12 1.755 -6.456 -0.709 1.00 0.00 N ATOM 146 CA THR A 12 3.092 -6.108 -1.155 1.00 0.00 C ATOM 147 C THR A 12 3.798 -5.221 -0.127 1.00 0.00 C ATOM 148 O THR A 12 3.344 -4.116 0.188 1.00 0.00 O ATOM 149 CB THR A 12 3.043 -5.398 -2.524 1.00 0.00 C ATOM 150 OG1 THR A 12 2.360 -6.230 -3.470 1.00 0.00 O ATOM 151 CG2 THR A 12 4.439 -5.084 -3.038 1.00 0.00 C ATOM 0 H THR A 12 1.007 -6.060 -1.278 1.00 0.00 H new ATOM 0 HA THR A 12 3.660 -7.032 -1.261 1.00 0.00 H new ATOM 0 HB THR A 12 2.509 -4.456 -2.399 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.327 -5.778 -4.339 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.367 -4.584 -4.004 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.950 -4.432 -2.329 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.002 -6.010 -3.150 1.00 0.00 H new ATOM 159 N LYS A 13 4.909 -5.725 0.404 1.00 0.00 N ATOM 160 CA LYS A 13 5.674 -4.999 1.406 1.00 0.00 C ATOM 161 C LYS A 13 6.127 -3.640 0.893 1.00 0.00 C ATOM 162 O LYS A 13 6.613 -3.502 -0.231 1.00 0.00 O ATOM 163 CB LYS A 13 6.872 -5.829 1.907 1.00 0.00 C ATOM 164 CG LYS A 13 7.606 -6.637 0.834 1.00 0.00 C ATOM 165 CD LYS A 13 8.432 -5.766 -0.108 1.00 0.00 C ATOM 166 CE LYS A 13 9.499 -4.967 0.632 1.00 0.00 C ATOM 167 NZ LYS A 13 10.195 -4.004 -0.269 1.00 0.00 N ATOM 0 H LYS A 13 5.297 -6.635 0.155 1.00 0.00 H new ATOM 0 HA LYS A 13 5.010 -4.824 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.585 -5.156 2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.520 -6.515 2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.261 -7.362 1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.879 -7.203 0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.908 -6.397 -0.859 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.771 -5.081 -0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.039 -4.424 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.229 -5.650 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.506 -3.177 0.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.022 -4.466 -0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.543 -3.697 -1.019 1.00 0.00 H new ATOM 181 N GLY A 14 5.943 -2.634 1.724 1.00 0.00 N ATOM 182 CA GLY A 14 6.313 -1.295 1.346 1.00 0.00 C ATOM 183 C GLY A 14 5.116 -0.499 0.883 1.00 0.00 C ATOM 184 O GLY A 14 5.099 0.723 1.003 1.00 0.00 O ATOM 0 H GLY A 14 5.542 -2.722 2.658 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.780 -0.793 2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.056 -1.333 0.549 1.00 0.00 H new ATOM 188 N CYS A 15 4.111 -1.190 0.355 1.00 0.00 N ATOM 189 CA CYS A 15 2.909 -0.522 -0.120 1.00 0.00 C ATOM 190 C CYS A 15 2.017 -0.147 1.057 1.00 0.00 C ATOM 191 O CYS A 15 1.454 -1.005 1.734 1.00 0.00 O ATOM 192 CB CYS A 15 2.167 -1.400 -1.132 1.00 0.00 C ATOM 193 SG CYS A 15 3.221 -1.956 -2.512 1.00 0.00 S ATOM 0 H CYS A 15 4.106 -2.204 0.247 1.00 0.00 H new ATOM 0 HA CYS A 15 3.194 0.397 -0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.762 -2.272 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.319 -0.844 -1.532 1.00 0.00 H new ATOM 198 N SER A 16 1.911 1.151 1.294 1.00 0.00 N ATOM 199 CA SER A 16 1.113 1.682 2.380 1.00 0.00 C ATOM 200 C SER A 16 -0.301 1.945 1.897 1.00 0.00 C ATOM 201 O SER A 16 -0.498 2.435 0.789 1.00 0.00 O ATOM 202 CB SER A 16 1.745 2.972 2.908 1.00 0.00 C ATOM 203 OG SER A 16 3.105 2.766 3.254 1.00 0.00 O ATOM 0 H SER A 16 2.378 1.865 0.735 1.00 0.00 H new ATOM 0 HA SER A 16 1.077 0.954 3.190 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.673 3.753 2.151 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.193 3.321 3.780 1.00 0.00 H new ATOM 0 HG SER A 16 3.681 3.206 2.594 1.00 0.00 H new ATOM 209 N CYS A 17 -1.279 1.607 2.712 1.00 0.00 N ATOM 210 CA CYS A 17 -2.669 1.801 2.339 1.00 0.00 C ATOM 211 C CYS A 17 -2.975 3.271 2.075 1.00 0.00 C ATOM 212 O CYS A 17 -2.749 4.135 2.923 1.00 0.00 O ATOM 213 CB CYS A 17 -3.588 1.244 3.434 1.00 0.00 C ATOM 214 SG CYS A 17 -5.356 1.659 3.248 1.00 0.00 S ATOM 0 H CYS A 17 -1.140 1.197 3.636 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.852 1.257 1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.486 0.159 3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.243 1.615 4.399 1.00 0.00 H new ATOM 219 N GLY A 18 -3.497 3.534 0.886 1.00 0.00 N ATOM 220 CA GLY A 18 -3.850 4.879 0.499 1.00 0.00 C ATOM 221 C GLY A 18 -5.256 5.213 0.941 1.00 0.00 C ATOM 222 O GLY A 18 -6.102 4.321 0.980 1.00 0.00 O ATOM 0 H GLY A 18 -3.683 2.827 0.175 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.148 5.586 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.769 4.984 -0.583 1.00 0.00 H new ATOM 226 N GLU A 19 -5.497 6.483 1.277 1.00 0.00 N ATOM 227 CA GLU A 19 -6.806 6.954 1.740 1.00 0.00 C ATOM 228 C GLU A 19 -7.957 6.389 0.904 1.00 0.00 C ATOM 229 O GLU A 19 -8.951 5.912 1.450 1.00 0.00 O ATOM 230 CB GLU A 19 -6.837 8.483 1.704 1.00 0.00 C ATOM 231 CG GLU A 19 -8.156 9.086 2.156 1.00 0.00 C ATOM 232 CD GLU A 19 -8.179 10.594 2.015 1.00 0.00 C ATOM 233 OE1 GLU A 19 -7.161 11.163 1.566 1.00 0.00 O ATOM 234 OE2 GLU A 19 -9.211 11.206 2.353 1.00 0.00 O ATOM 0 H GLU A 19 -4.789 7.216 1.236 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.945 6.598 2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.038 8.867 2.338 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.626 8.816 0.688 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.969 8.656 1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.337 8.818 3.197 1.00 0.00 H new ATOM 241 N TRP A 20 -7.815 6.431 -0.415 1.00 0.00 N ATOM 242 CA TRP A 20 -8.844 5.916 -1.316 1.00 0.00 C ATOM 243 C TRP A 20 -8.790 4.387 -1.414 1.00 0.00 C ATOM 244 O TRP A 20 -9.016 3.820 -2.482 1.00 0.00 O ATOM 245 CB TRP A 20 -8.693 6.537 -2.709 1.00 0.00 C ATOM 246 CG TRP A 20 -8.875 8.027 -2.727 1.00 0.00 C ATOM 247 CD1 TRP A 20 -10.005 8.705 -3.086 1.00 0.00 C ATOM 248 CD2 TRP A 20 -7.897 9.024 -2.395 1.00 0.00 C ATOM 249 NE1 TRP A 20 -9.796 10.058 -2.981 1.00 0.00 N ATOM 250 CE2 TRP A 20 -8.510 10.280 -2.560 1.00 0.00 C ATOM 251 CE3 TRP A 20 -6.566 8.977 -1.967 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -7.839 11.476 -2.316 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -5.901 10.165 -1.725 1.00 0.00 C ATOM 254 CH2 TRP A 20 -6.538 11.399 -1.899 1.00 0.00 C ATOM 0 H TRP A 20 -6.997 6.816 -0.887 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.814 6.194 -0.903 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.705 6.296 -3.100 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -9.421 6.083 -3.381 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.928 8.244 -3.406 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -10.486 10.781 -3.184 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -6.067 8.030 -1.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.328 12.430 -2.451 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -4.873 10.140 -1.396 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -5.992 12.309 -1.700 1.00 0.00 H new ATOM 265 N LYS A 21 -8.493 3.740 -0.287 1.00 0.00 N ATOM 266 CA LYS A 21 -8.405 2.281 -0.196 1.00 0.00 C ATOM 267 C LYS A 21 -7.410 1.725 -1.222 1.00 0.00 C ATOM 268 O LYS A 21 -7.625 0.662 -1.808 1.00 0.00 O ATOM 269 CB LYS A 21 -9.795 1.659 -0.385 1.00 0.00 C ATOM 270 CG LYS A 21 -9.903 0.215 0.080 1.00 0.00 C ATOM 271 CD LYS A 21 -11.311 -0.321 -0.110 1.00 0.00 C ATOM 272 CE LYS A 21 -11.430 -1.757 0.373 1.00 0.00 C ATOM 273 NZ LYS A 21 -12.808 -2.290 0.198 1.00 0.00 N ATOM 0 H LYS A 21 -8.305 4.216 0.595 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.037 2.016 0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.525 2.259 0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.062 1.710 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.198 -0.402 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.624 0.147 1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.017 0.307 0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.583 -0.267 -1.164 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.726 -2.384 -0.175 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.151 -1.810 1.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.847 -3.272 0.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.477 -1.708 0.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.065 -2.264 -0.809 1.00 0.00 H new ATOM 287 N LEU A 22 -6.319 2.452 -1.432 1.00 0.00 N ATOM 288 CA LEU A 22 -5.298 2.030 -2.389 1.00 0.00 C ATOM 289 C LEU A 22 -4.050 1.530 -1.668 1.00 0.00 C ATOM 290 O LEU A 22 -4.097 1.211 -0.484 1.00 0.00 O ATOM 291 CB LEU A 22 -4.933 3.193 -3.319 1.00 0.00 C ATOM 292 CG LEU A 22 -6.069 3.705 -4.207 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.606 4.898 -5.027 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.574 2.597 -5.120 1.00 0.00 C ATOM 0 H LEU A 22 -6.117 3.332 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.705 1.211 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.568 4.021 -2.711 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.108 2.879 -3.958 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.890 4.024 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.426 5.250 -5.653 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.291 5.699 -4.358 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.768 4.602 -5.659 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.382 2.980 -5.744 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.759 2.249 -5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.944 1.768 -4.516 1.00 0.00 H new ATOM 306 N CYS A 23 -2.930 1.487 -2.380 1.00 0.00 N ATOM 307 CA CYS A 23 -1.663 1.043 -1.807 1.00 0.00 C ATOM 308 C CYS A 23 -0.507 1.725 -2.523 1.00 0.00 C ATOM 309 O CYS A 23 -0.417 1.673 -3.741 1.00 0.00 O ATOM 310 CB CYS A 23 -1.512 -0.477 -1.922 1.00 0.00 C ATOM 311 SG CYS A 23 -2.702 -1.433 -0.925 1.00 0.00 S ATOM 0 H CYS A 23 -2.873 1.756 -3.362 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.652 1.313 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.622 -0.762 -2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.501 -0.753 -1.621 1.00 0.00 H new ATOM 316 N TYR A 24 0.372 2.363 -1.767 1.00 0.00 N ATOM 317 CA TYR A 24 1.512 3.055 -2.363 1.00 0.00 C ATOM 318 C TYR A 24 2.815 2.624 -1.716 1.00 0.00 C ATOM 319 O TYR A 24 3.036 2.841 -0.527 1.00 0.00 O ATOM 320 CB TYR A 24 1.359 4.576 -2.246 1.00 0.00 C ATOM 321 CG TYR A 24 0.421 5.181 -3.265 1.00 0.00 C ATOM 322 CD1 TYR A 24 -0.938 4.893 -3.260 1.00 0.00 C ATOM 323 CD2 TYR A 24 0.902 6.048 -4.237 1.00 0.00 C ATOM 324 CE1 TYR A 24 -1.788 5.446 -4.194 1.00 0.00 C ATOM 325 CE2 TYR A 24 0.059 6.606 -5.176 1.00 0.00 C ATOM 326 CZ TYR A 24 -1.286 6.302 -5.151 1.00 0.00 C ATOM 327 OH TYR A 24 -2.129 6.847 -6.090 1.00 0.00 O ATOM 0 H TYR A 24 0.323 2.418 -0.750 1.00 0.00 H new ATOM 0 HA TYR A 24 1.537 2.784 -3.418 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.998 4.818 -1.246 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.340 5.038 -2.351 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.336 4.224 -2.511 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.954 6.290 -4.258 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -2.842 5.210 -4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.450 7.277 -5.926 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.187 6.249 -6.864 1.00 0.00 H new ATOM 337 N GLY A 25 3.672 2.022 -2.517 1.00 0.00 N ATOM 338 CA GLY A 25 4.952 1.562 -2.040 1.00 0.00 C ATOM 339 C GLY A 25 5.879 2.693 -1.675 1.00 0.00 C ATOM 340 O GLY A 25 6.117 3.593 -2.475 1.00 0.00 O ATOM 0 H GLY A 25 3.499 1.841 -3.506 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.802 0.925 -1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.421 0.947 -2.808 1.00 0.00 H new ATOM 344 N THR A 26 6.399 2.632 -0.466 1.00 0.00 N ATOM 345 CA THR A 26 7.320 3.630 0.037 1.00 0.00 C ATOM 346 C THR A 26 8.610 2.930 0.451 1.00 0.00 C ATOM 347 O THR A 26 8.941 2.830 1.632 1.00 0.00 O ATOM 348 CB THR A 26 6.709 4.395 1.227 1.00 0.00 C ATOM 349 OG1 THR A 26 5.292 4.155 1.280 1.00 0.00 O ATOM 350 CG2 THR A 26 6.960 5.889 1.088 1.00 0.00 C ATOM 0 H THR A 26 6.194 1.885 0.198 1.00 0.00 H new ATOM 0 HA THR A 26 7.529 4.361 -0.744 1.00 0.00 H new ATOM 0 HB THR A 26 7.179 4.041 2.144 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.899 4.679 2.009 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.521 6.412 1.938 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.033 6.077 1.061 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.505 6.250 0.165 1.00 0.00 H new ATOM 358 N ASN A 27 9.317 2.414 -0.544 1.00 0.00 N ATOM 359 CA ASN A 27 10.555 1.682 -0.313 1.00 0.00 C ATOM 360 C ASN A 27 11.743 2.626 -0.306 1.00 0.00 C ATOM 361 O ASN A 27 12.077 3.212 -1.332 1.00 0.00 O ATOM 362 CB ASN A 27 10.748 0.625 -1.403 1.00 0.00 C ATOM 363 CG ASN A 27 11.832 -0.383 -1.063 1.00 0.00 C ATOM 364 OD1 ASN A 27 11.624 -1.287 -0.248 1.00 0.00 O ATOM 365 ND2 ASN A 27 12.996 -0.231 -1.679 1.00 0.00 N ATOM 0 H ASN A 27 9.052 2.489 -1.526 1.00 0.00 H new ATOM 0 HA ASN A 27 10.489 1.195 0.660 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.807 0.099 -1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.000 1.119 -2.341 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.763 -0.875 -1.486 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.125 0.530 -2.346 1.00 0.00 H new ATOM 372 N GLY A 28 12.376 2.766 0.853 1.00 0.00 N ATOM 373 CA GLY A 28 13.528 3.644 0.975 1.00 0.00 C ATOM 374 C GLY A 28 13.212 5.073 0.581 1.00 0.00 C ATOM 375 O GLY A 28 14.027 5.745 -0.045 1.00 0.00 O ATOM 0 H GLY A 28 12.112 2.286 1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.888 3.625 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.336 3.268 0.348 1.00 0.00 H new ATOM 379 N GLY A 29 12.021 5.532 0.944 1.00 0.00 N ATOM 380 CA GLY A 29 11.615 6.885 0.616 1.00 0.00 C ATOM 381 C GLY A 29 11.084 7.021 -0.800 1.00 0.00 C ATOM 382 O GLY A 29 10.622 8.091 -1.192 1.00 0.00 O ATOM 0 H GLY A 29 11.328 4.990 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.846 7.208 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.466 7.554 0.745 1.00 0.00 H new ATOM 386 N THR A 30 11.131 5.940 -1.571 1.00 0.00 N ATOM 387 CA THR A 30 10.635 5.972 -2.934 1.00 0.00 C ATOM 388 C THR A 30 9.152 5.653 -2.950 1.00 0.00 C ATOM 389 O THR A 30 8.728 4.619 -2.429 1.00 0.00 O ATOM 390 CB THR A 30 11.379 4.968 -3.828 1.00 0.00 C ATOM 391 OG1 THR A 30 12.793 5.099 -3.632 1.00 0.00 O ATOM 392 CG2 THR A 30 11.043 5.195 -5.295 1.00 0.00 C ATOM 0 H THR A 30 11.505 5.039 -1.274 1.00 0.00 H new ATOM 0 HA THR A 30 10.806 6.974 -3.327 1.00 0.00 H new ATOM 0 HB THR A 30 11.062 3.962 -3.552 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.069 4.554 -2.866 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.582 4.472 -5.908 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.971 5.071 -5.446 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.336 6.205 -5.583 1.00 0.00 H new ATOM 400 N ILE A 31 8.375 6.545 -3.535 1.00 0.00 N ATOM 401 CA ILE A 31 6.935 6.370 -3.611 1.00 0.00 C ATOM 402 C ILE A 31 6.514 5.897 -4.996 1.00 0.00 C ATOM 403 O ILE A 31 6.872 6.502 -6.007 1.00 0.00 O ATOM 404 CB ILE A 31 6.191 7.682 -3.274 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.626 8.202 -1.901 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.683 7.463 -3.307 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.067 9.568 -1.563 1.00 0.00 C ATOM 0 H ILE A 31 8.718 7.403 -3.967 1.00 0.00 H new ATOM 0 HA ILE A 31 6.666 5.612 -2.875 1.00 0.00 H new ATOM 0 HB ILE A 31 6.447 8.429 -4.025 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.312 7.491 -1.137 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.715 8.246 -1.867 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.174 8.397 -3.067 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.385 7.132 -4.302 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.410 6.703 -2.575 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.418 9.871 -0.576 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.402 10.292 -2.305 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.978 9.526 -1.564 1.00 0.00 H new ATOM 419 N PHE A 32 5.744 4.822 -5.028 1.00 0.00 N ATOM 420 CA PHE A 32 5.246 4.257 -6.272 1.00 0.00 C ATOM 421 C PHE A 32 3.903 3.585 -6.021 1.00 0.00 C ATOM 422 O PHE A 32 3.723 2.899 -5.019 1.00 0.00 O ATOM 423 CB PHE A 32 6.265 3.273 -6.875 1.00 0.00 C ATOM 424 CG PHE A 32 6.838 2.279 -5.897 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.143 1.129 -5.555 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.087 2.493 -5.332 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.679 0.217 -4.666 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.627 1.584 -4.443 1.00 0.00 C ATOM 429 CZ PHE A 32 7.922 0.444 -4.109 1.00 0.00 C ATOM 0 H PHE A 32 5.447 4.317 -4.193 1.00 0.00 H new ATOM 0 HA PHE A 32 5.105 5.057 -6.999 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.785 2.727 -7.687 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.084 3.843 -7.314 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.171 0.944 -5.989 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.644 3.381 -5.590 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.126 -0.674 -4.407 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.600 1.764 -4.009 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.342 -0.268 -3.414 1.00 0.00 H new ATOM 439 N ASP A 33 2.951 3.813 -6.912 1.00 0.00 N ATOM 440 CA ASP A 33 1.616 3.247 -6.762 1.00 0.00 C ATOM 441 C ASP A 33 1.656 1.729 -6.920 1.00 0.00 C ATOM 442 O ASP A 33 2.245 1.209 -7.871 1.00 0.00 O ATOM 443 CB ASP A 33 0.659 3.870 -7.784 1.00 0.00 C ATOM 444 CG ASP A 33 -0.798 3.719 -7.390 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.075 3.055 -6.371 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.664 4.284 -8.089 1.00 0.00 O ATOM 0 H ASP A 33 3.076 4.385 -7.747 1.00 0.00 H new ATOM 0 HA ASP A 33 1.252 3.476 -5.760 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.893 4.929 -7.896 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.818 3.404 -8.756 1.00 0.00 H new