USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 282 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 Single : A 2 THR OG1 : rot -19:sc= 0.33 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -173:sc= -0.011 (180deg=-0.1) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 22:sc= 1.25 USER MOD Single : A 17 THR OG1 : rot -121:sc= 1.63 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.386 K(o=-0.39,f=-3.4!) USER MOD Single : A 26 TYR OH : rot 180:sc= -0.0122 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -56:sc= 0.326 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.131 -0.541 7.567 1.00 1.13 N ATOM 11 CA THR A 2 -0.485 -0.572 6.254 1.00 0.62 C ATOM 12 C THR A 2 0.523 -1.019 5.199 1.00 0.47 C ATOM 13 O THR A 2 0.947 -0.238 4.349 1.00 0.51 O ATOM 14 CB THR A 2 -1.057 0.813 5.892 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.129 1.836 6.277 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.393 1.046 6.584 1.00 1.00 C ATOM 0 HA THR A 2 -1.304 -1.291 6.278 1.00 0.62 H new ATOM 0 HB THR A 2 -1.215 0.849 4.814 1.00 0.67 H new ATOM 0 HG1 THR A 2 0.499 1.476 6.938 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.776 2.030 6.313 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.103 0.281 6.271 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.257 0.995 7.664 1.00 1.00 H new ATOM 24 N THR A 3 0.915 -2.281 5.265 1.00 0.58 N ATOM 25 CA THR A 3 1.906 -2.820 4.352 1.00 0.55 C ATOM 26 C THR A 3 1.455 -4.166 3.786 1.00 0.43 C ATOM 27 O THR A 3 0.872 -4.986 4.499 1.00 0.53 O ATOM 28 CB THR A 3 3.262 -2.984 5.069 1.00 0.70 C ATOM 29 OG1 THR A 3 3.662 -1.727 5.632 1.00 1.12 O ATOM 30 CG2 THR A 3 4.338 -3.475 4.116 1.00 0.98 C ATOM 0 H THR A 3 0.559 -2.953 5.945 1.00 0.58 H new ATOM 0 HA THR A 3 2.019 -2.117 3.526 1.00 0.55 H new ATOM 0 HB THR A 3 3.140 -3.727 5.857 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.523 -1.832 6.089 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.280 -3.580 4.654 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.046 -4.441 3.704 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.461 -2.757 3.305 1.00 0.98 H new ATOM 38 N CYS A 4 1.704 -4.372 2.504 1.00 0.39 N ATOM 39 CA CYS A 4 1.396 -5.634 1.856 1.00 0.45 C ATOM 40 C CYS A 4 2.649 -6.162 1.173 1.00 0.38 C ATOM 41 O CYS A 4 3.664 -5.468 1.108 1.00 0.51 O ATOM 42 CB CYS A 4 0.275 -5.455 0.826 1.00 0.73 C ATOM 43 SG CYS A 4 0.783 -4.586 -0.699 1.00 1.01 S ATOM 0 H CYS A 4 2.122 -3.675 1.888 1.00 0.39 H new ATOM 0 HA CYS A 4 1.057 -6.346 2.608 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.115 -6.437 0.557 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.543 -4.903 1.289 1.00 0.73 H new ATOM 48 N TYR A 5 2.592 -7.388 0.685 1.00 0.47 N ATOM 49 CA TYR A 5 3.697 -7.950 -0.071 1.00 0.50 C ATOM 50 C TYR A 5 3.208 -8.493 -1.403 1.00 0.61 C ATOM 51 O TYR A 5 2.540 -9.524 -1.458 1.00 0.85 O ATOM 52 CB TYR A 5 4.401 -9.055 0.723 1.00 0.58 C ATOM 53 CG TYR A 5 5.200 -8.551 1.904 1.00 0.56 C ATOM 54 CD1 TYR A 5 6.478 -8.033 1.730 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.679 -8.595 3.190 1.00 0.63 C ATOM 56 CE1 TYR A 5 7.212 -7.573 2.806 1.00 0.66 C ATOM 57 CE2 TYR A 5 5.407 -8.136 4.271 1.00 0.69 C ATOM 58 CZ TYR A 5 6.671 -7.627 4.074 1.00 0.70 C ATOM 59 OH TYR A 5 7.399 -7.165 5.149 1.00 0.81 O ATOM 0 H TYR A 5 1.794 -8.013 0.798 1.00 0.47 H new ATOM 0 HA TYR A 5 4.416 -7.152 -0.258 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.654 -9.764 1.079 1.00 0.58 H new ATOM 0 HB3 TYR A 5 5.066 -9.601 0.054 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.904 -7.989 0.738 1.00 0.59 H new ATOM 0 HD2 TYR A 5 3.688 -8.995 3.348 1.00 0.63 H new ATOM 0 HE1 TYR A 5 8.204 -7.173 2.655 1.00 0.66 H new ATOM 0 HE2 TYR A 5 4.987 -8.176 5.265 1.00 0.69 H new ATOM 0 HH TYR A 5 6.875 -7.273 5.970 1.00 0.81 H new ATOM 69 N CYS A 6 3.522 -7.784 -2.472 1.00 0.51 N ATOM 70 CA CYS A 6 3.207 -8.253 -3.812 1.00 0.62 C ATOM 71 C CYS A 6 4.361 -9.113 -4.307 1.00 0.70 C ATOM 72 O CYS A 6 5.428 -8.602 -4.661 1.00 0.69 O ATOM 73 CB CYS A 6 2.948 -7.072 -4.751 1.00 0.61 C ATOM 74 SG CYS A 6 1.567 -6.000 -4.222 1.00 1.20 S ATOM 0 H CYS A 6 3.995 -6.881 -2.440 1.00 0.51 H new ATOM 0 HA CYS A 6 2.296 -8.851 -3.793 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.855 -6.472 -4.823 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.738 -7.453 -5.750 1.00 0.61 H new ATOM 79 N GLY A 7 4.155 -10.422 -4.297 1.00 0.85 N ATOM 80 CA GLY A 7 5.255 -11.338 -4.486 1.00 0.97 C ATOM 81 C GLY A 7 6.160 -11.316 -3.274 1.00 0.93 C ATOM 82 O GLY A 7 5.755 -11.726 -2.188 1.00 1.01 O ATOM 0 H GLY A 7 3.246 -10.863 -4.161 1.00 0.85 H new ATOM 0 HA2 GLY A 7 4.875 -12.347 -4.648 1.00 0.97 H new ATOM 0 HA3 GLY A 7 5.820 -11.063 -5.377 1.00 0.97 H new ATOM 86 N LYS A 8 7.371 -10.814 -3.448 1.00 0.91 N ATOM 87 CA LYS A 8 8.260 -10.577 -2.328 1.00 0.94 C ATOM 88 C LYS A 8 8.513 -9.084 -2.181 1.00 0.79 C ATOM 89 O LYS A 8 9.288 -8.647 -1.326 1.00 0.86 O ATOM 90 CB LYS A 8 9.584 -11.314 -2.512 1.00 1.16 C ATOM 91 CG LYS A 8 9.424 -12.808 -2.736 1.00 1.65 C ATOM 92 CD LYS A 8 10.771 -13.505 -2.835 1.00 2.18 C ATOM 93 CE LYS A 8 11.628 -12.926 -3.951 1.00 3.07 C ATOM 94 NZ LYS A 8 10.973 -13.027 -5.284 1.00 3.65 N ATOM 0 H LYS A 8 7.760 -10.563 -4.357 1.00 0.91 H new ATOM 0 HA LYS A 8 7.783 -10.957 -1.424 1.00 0.94 H new ATOM 0 HB2 LYS A 8 10.115 -10.883 -3.361 1.00 1.16 H new ATOM 0 HB3 LYS A 8 10.206 -11.152 -1.631 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.849 -13.240 -1.917 1.00 1.65 H new ATOM 0 HG3 LYS A 8 8.856 -12.981 -3.650 1.00 1.65 H new ATOM 0 HD2 LYS A 8 11.299 -13.411 -1.886 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.617 -14.570 -3.011 1.00 2.18 H new ATOM 0 HE2 LYS A 8 11.843 -11.880 -3.734 1.00 3.07 H new ATOM 0 HE3 LYS A 8 12.584 -13.449 -3.979 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 11.642 -12.729 -6.023 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 10.684 -14.011 -5.455 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 10.135 -12.411 -5.307 1.00 3.65 H new ATOM 108 N THR A 9 7.851 -8.301 -3.023 1.00 0.66 N ATOM 109 CA THR A 9 8.047 -6.868 -3.027 1.00 0.55 C ATOM 110 C THR A 9 7.138 -6.201 -2.004 1.00 0.42 C ATOM 111 O THR A 9 5.911 -6.314 -2.073 1.00 0.42 O ATOM 112 CB THR A 9 7.786 -6.274 -4.423 1.00 0.55 C ATOM 113 OG1 THR A 9 8.451 -7.065 -5.419 1.00 0.72 O ATOM 114 CG2 THR A 9 8.292 -4.840 -4.493 1.00 0.50 C ATOM 0 H THR A 9 7.176 -8.639 -3.709 1.00 0.66 H new ATOM 0 HA THR A 9 9.086 -6.676 -2.760 1.00 0.55 H new ATOM 0 HB THR A 9 6.712 -6.280 -4.609 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.281 -6.685 -6.306 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.100 -4.434 -5.486 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.775 -4.235 -3.748 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.364 -4.822 -4.295 1.00 0.50 H new ATOM 122 N ILE A 10 7.754 -5.528 -1.045 1.00 0.39 N ATOM 123 CA ILE A 10 7.027 -4.842 0.009 1.00 0.32 C ATOM 124 C ILE A 10 6.326 -3.591 -0.531 1.00 0.24 C ATOM 125 O ILE A 10 6.954 -2.722 -1.147 1.00 0.31 O ATOM 126 CB ILE A 10 7.976 -4.474 1.175 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.243 -3.655 2.239 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.200 -3.728 0.661 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.105 -3.280 3.426 1.00 1.06 C ATOM 0 H ILE A 10 8.768 -5.443 -0.976 1.00 0.39 H new ATOM 0 HA ILE A 10 6.262 -5.520 0.387 1.00 0.32 H new ATOM 0 HB ILE A 10 8.315 -5.400 1.640 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.857 -2.745 1.781 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.383 -4.223 2.592 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.853 -3.480 1.498 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.740 -4.358 -0.046 1.00 0.56 H new ATOM 0 HG23 ILE A 10 8.885 -2.811 0.162 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.515 -2.701 4.136 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.470 -4.185 3.911 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.952 -2.683 3.087 1.00 1.06 H new ATOM 141 N GLY A 11 5.020 -3.520 -0.312 1.00 0.22 N ATOM 142 CA GLY A 11 4.239 -2.392 -0.775 1.00 0.32 C ATOM 143 C GLY A 11 3.495 -1.716 0.356 1.00 0.28 C ATOM 144 O GLY A 11 3.146 -2.355 1.343 1.00 0.36 O ATOM 0 H GLY A 11 4.484 -4.232 0.184 1.00 0.22 H new ATOM 0 HA2 GLY A 11 4.897 -1.670 -1.259 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.526 -2.729 -1.528 1.00 0.32 H new ATOM 148 N ILE A 12 3.256 -0.425 0.217 1.00 0.25 N ATOM 149 CA ILE A 12 2.571 0.338 1.246 1.00 0.25 C ATOM 150 C ILE A 12 1.118 0.571 0.828 1.00 0.22 C ATOM 151 O ILE A 12 0.834 0.979 -0.300 1.00 0.22 O ATOM 152 CB ILE A 12 3.323 1.670 1.537 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.758 2.395 2.776 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.314 2.583 0.318 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.516 3.224 2.522 1.00 0.29 C ATOM 0 H ILE A 12 3.527 0.120 -0.602 1.00 0.25 H new ATOM 0 HA ILE A 12 2.565 -0.228 2.178 1.00 0.25 H new ATOM 0 HB ILE A 12 4.358 1.411 1.760 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.531 1.652 3.541 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.533 3.044 3.183 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.846 3.505 0.550 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.805 2.081 -0.516 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.285 2.817 0.046 1.00 0.30 H new ATOM 0 HD11 ILE A 12 1.195 3.694 3.452 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.738 3.995 1.784 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.720 2.581 2.147 1.00 0.29 H new ATOM 167 N TYR A 13 0.204 0.277 1.738 1.00 0.24 N ATOM 168 CA TYR A 13 -1.220 0.338 1.452 1.00 0.23 C ATOM 169 C TYR A 13 -1.780 1.732 1.708 1.00 0.21 C ATOM 170 O TYR A 13 -1.701 2.256 2.821 1.00 0.26 O ATOM 171 CB TYR A 13 -1.958 -0.708 2.295 1.00 0.28 C ATOM 172 CG TYR A 13 -3.456 -0.508 2.368 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.247 -0.534 1.226 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.075 -0.281 3.590 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.614 -0.341 1.303 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.437 -0.087 3.676 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.202 -0.119 2.531 1.00 0.64 C ATOM 178 OH TYR A 13 -7.559 0.081 2.619 1.00 0.80 O ATOM 0 H TYR A 13 0.427 -0.009 2.691 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.371 0.118 0.395 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.755 -1.697 1.884 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.552 -0.694 3.306 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.787 -0.707 0.264 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.478 -0.256 4.490 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.217 -0.364 0.408 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.901 0.089 4.635 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.998 -0.302 1.831 1.00 0.80 H new ATOM 188 N TRP A 14 -2.335 2.325 0.664 1.00 0.20 N ATOM 189 CA TRP A 14 -2.960 3.630 0.757 1.00 0.20 C ATOM 190 C TRP A 14 -4.474 3.492 0.784 1.00 0.21 C ATOM 191 O TRP A 14 -5.071 2.867 -0.099 1.00 0.27 O ATOM 192 CB TRP A 14 -2.537 4.508 -0.422 1.00 0.23 C ATOM 193 CG TRP A 14 -1.082 4.852 -0.418 1.00 0.23 C ATOM 194 CD1 TRP A 14 -0.079 4.189 -1.063 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.465 5.941 0.271 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.125 4.802 -0.818 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.915 5.879 -0.002 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.945 6.963 1.089 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.818 6.801 0.517 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.049 7.878 1.603 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.319 7.792 1.314 1.00 0.47 C ATOM 0 H TRP A 14 -2.364 1.915 -0.269 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.633 4.103 1.683 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.778 3.994 -1.352 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.120 5.429 -0.406 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.213 3.310 -1.677 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.029 4.503 -1.185 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.998 7.037 1.316 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.874 6.736 0.298 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.408 8.674 2.239 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.994 8.525 1.730 1.00 0.47 H new ATOM 212 N PHE A 15 -5.084 4.066 1.808 1.00 0.32 N ATOM 213 CA PHE A 15 -6.527 4.056 1.953 1.00 0.38 C ATOM 214 C PHE A 15 -7.059 5.480 1.895 1.00 0.41 C ATOM 215 O PHE A 15 -6.701 6.317 2.725 1.00 0.57 O ATOM 216 CB PHE A 15 -6.926 3.391 3.277 1.00 0.46 C ATOM 217 CG PHE A 15 -8.403 3.425 3.555 1.00 0.55 C ATOM 218 CD1 PHE A 15 -9.281 2.677 2.789 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.913 4.199 4.587 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.638 2.701 3.045 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.268 4.227 4.847 1.00 0.70 C ATOM 222 CZ PHE A 15 -11.135 3.502 4.058 1.00 0.75 C ATOM 0 H PHE A 15 -4.593 4.550 2.559 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.962 3.481 1.135 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.592 2.353 3.266 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.401 3.886 4.094 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.900 2.068 1.982 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.241 4.787 5.195 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -11.310 2.095 2.455 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.649 4.816 5.668 1.00 0.70 H new ATOM 0 HZ PHE A 15 -12.200 3.559 4.230 1.00 0.75 H new ATOM 232 N GLY A 16 -7.905 5.755 0.915 1.00 0.50 N ATOM 233 CA GLY A 16 -8.437 7.094 0.756 1.00 0.60 C ATOM 234 C GLY A 16 -7.928 7.766 -0.501 1.00 0.65 C ATOM 235 O GLY A 16 -8.082 8.976 -0.675 1.00 1.07 O ATOM 0 H GLY A 16 -8.233 5.077 0.227 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.526 7.049 0.727 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.166 7.696 1.623 1.00 0.60 H new ATOM 239 N THR A 17 -7.316 6.983 -1.380 1.00 0.46 N ATOM 240 CA THR A 17 -6.831 7.495 -2.651 1.00 0.47 C ATOM 241 C THR A 17 -6.735 6.376 -3.680 1.00 0.50 C ATOM 242 O THR A 17 -6.413 5.236 -3.351 1.00 0.57 O ATOM 243 CB THR A 17 -5.453 8.195 -2.516 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.970 8.591 -3.810 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.424 7.292 -1.855 1.00 0.47 C ATOM 0 H THR A 17 -7.144 5.988 -1.234 1.00 0.46 H new ATOM 0 HA THR A 17 -7.554 8.239 -2.986 1.00 0.47 H new ATOM 0 HB THR A 17 -5.595 9.073 -1.886 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.102 8.168 -3.979 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.473 7.819 -1.779 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.768 7.018 -0.858 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.293 6.391 -2.454 1.00 0.47 H new ATOM 253 N LYS A 18 -7.053 6.715 -4.920 1.00 0.58 N ATOM 254 CA LYS A 18 -6.951 5.783 -6.029 1.00 0.69 C ATOM 255 C LYS A 18 -5.565 5.879 -6.670 1.00 0.64 C ATOM 256 O LYS A 18 -5.170 5.025 -7.461 1.00 0.71 O ATOM 257 CB LYS A 18 -8.049 6.090 -7.060 1.00 0.91 C ATOM 258 CG LYS A 18 -8.000 5.232 -8.314 1.00 1.70 C ATOM 259 CD LYS A 18 -8.230 3.763 -8.005 1.00 2.32 C ATOM 260 CE LYS A 18 -8.159 2.918 -9.268 1.00 3.29 C ATOM 261 NZ LYS A 18 -8.449 1.487 -8.999 1.00 3.98 N ATOM 0 H LYS A 18 -7.388 7.642 -5.184 1.00 0.58 H new ATOM 0 HA LYS A 18 -7.087 4.766 -5.662 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -9.021 5.960 -6.585 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.974 7.138 -7.350 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.756 5.577 -9.020 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -7.032 5.354 -8.799 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -7.483 3.418 -7.291 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.204 3.636 -7.533 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -8.870 3.300 -10.000 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -7.167 3.010 -9.710 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -8.390 0.948 -9.886 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -7.755 1.114 -8.320 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -9.406 1.395 -8.602 1.00 3.98 H new ATOM 275 N THR A 19 -4.818 6.917 -6.309 1.00 0.62 N ATOM 276 CA THR A 19 -3.522 7.156 -6.925 1.00 0.69 C ATOM 277 C THR A 19 -2.416 7.194 -5.877 1.00 0.60 C ATOM 278 O THR A 19 -2.605 7.695 -4.767 1.00 0.89 O ATOM 279 CB THR A 19 -3.515 8.474 -7.743 1.00 0.84 C ATOM 280 OG1 THR A 19 -2.222 8.692 -8.330 1.00 1.60 O ATOM 281 CG2 THR A 19 -3.896 9.670 -6.880 1.00 1.50 C ATOM 0 H THR A 19 -5.086 7.599 -5.600 1.00 0.62 H new ATOM 0 HA THR A 19 -3.334 6.326 -7.607 1.00 0.69 H new ATOM 0 HB THR A 19 -4.259 8.373 -8.533 1.00 0.84 H new ATOM 0 HG1 THR A 19 -2.233 9.526 -8.844 1.00 1.60 H new ATOM 0 HG21 THR A 19 -3.881 10.576 -7.486 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.897 9.522 -6.474 1.00 1.50 H new ATOM 0 HG23 THR A 19 -3.184 9.769 -6.061 1.00 1.50 H new ATOM 289 N CYS A 20 -1.269 6.640 -6.235 1.00 0.60 N ATOM 290 CA CYS A 20 -0.097 6.685 -5.378 1.00 0.62 C ATOM 291 C CYS A 20 0.479 8.094 -5.358 1.00 0.52 C ATOM 292 O CYS A 20 0.593 8.733 -6.405 1.00 0.65 O ATOM 293 CB CYS A 20 0.970 5.715 -5.886 1.00 0.87 C ATOM 294 SG CYS A 20 0.414 3.988 -6.032 1.00 0.91 S ATOM 0 H CYS A 20 -1.125 6.151 -7.119 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.396 6.397 -4.370 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.317 6.055 -6.862 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.826 5.752 -5.213 1.00 0.87 H new ATOM 299 N PRO A 21 0.825 8.603 -4.170 1.00 0.45 N ATOM 300 CA PRO A 21 1.516 9.884 -4.034 1.00 0.56 C ATOM 301 C PRO A 21 2.928 9.788 -4.609 1.00 0.71 C ATOM 302 O PRO A 21 3.860 9.347 -3.926 1.00 0.82 O ATOM 303 CB PRO A 21 1.560 10.130 -2.519 1.00 0.62 C ATOM 304 CG PRO A 21 0.623 9.135 -1.915 1.00 0.51 C ATOM 305 CD PRO A 21 0.567 7.976 -2.868 1.00 0.49 C ATOM 0 HA PRO A 21 1.018 10.692 -4.570 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.570 10.000 -2.131 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.255 11.149 -2.280 1.00 0.62 H new ATOM 0 HG2 PRO A 21 0.975 8.815 -0.934 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.367 9.569 -1.773 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.316 7.221 -2.629 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.404 7.481 -2.844 1.00 0.49 H new ATOM 313 N SER A 22 3.074 10.192 -5.864 1.00 0.99 N ATOM 314 CA SER A 22 4.297 9.962 -6.614 1.00 1.26 C ATOM 315 C SER A 22 5.374 10.983 -6.249 1.00 1.32 C ATOM 316 O SER A 22 5.756 11.828 -7.060 1.00 1.83 O ATOM 317 CB SER A 22 3.994 10.002 -8.116 1.00 1.68 C ATOM 318 OG SER A 22 4.997 9.338 -8.870 1.00 2.07 O ATOM 0 H SER A 22 2.351 10.686 -6.387 1.00 0.99 H new ATOM 0 HA SER A 22 4.684 8.977 -6.354 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.027 9.535 -8.305 1.00 1.68 H new ATOM 0 HB3 SER A 22 3.917 11.038 -8.445 1.00 1.68 H new ATOM 0 HG SER A 22 4.772 9.381 -9.823 1.00 2.07 H new ATOM 324 N ASN A 23 5.846 10.905 -5.017 1.00 1.04 N ATOM 325 CA ASN A 23 6.966 11.720 -4.578 1.00 1.20 C ATOM 326 C ASN A 23 7.888 10.923 -3.662 1.00 1.07 C ATOM 327 O ASN A 23 8.733 11.486 -2.969 1.00 1.27 O ATOM 328 CB ASN A 23 6.498 13.008 -3.883 1.00 1.39 C ATOM 329 CG ASN A 23 5.581 12.767 -2.698 1.00 1.32 C ATOM 330 OD1 ASN A 23 6.038 12.517 -1.583 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.279 12.865 -2.923 1.00 1.61 N ATOM 0 H ASN A 23 5.470 10.284 -4.301 1.00 1.04 H new ATOM 0 HA ASN A 23 7.524 12.011 -5.468 1.00 1.20 H new ATOM 0 HB2 ASN A 23 7.372 13.566 -3.547 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.980 13.634 -4.610 1.00 1.39 H new ATOM 0 HD21 ASN A 23 3.618 12.732 -2.158 1.00 1.61 H new ATOM 0 HD22 ASN A 23 3.938 13.074 -3.861 1.00 1.61 H new ATOM 338 N ARG A 24 7.720 9.604 -3.666 1.00 0.95 N ATOM 339 CA ARG A 24 8.611 8.718 -2.924 1.00 1.02 C ATOM 340 C ARG A 24 9.492 7.948 -3.897 1.00 1.13 C ATOM 341 O ARG A 24 10.719 7.993 -3.816 1.00 1.71 O ATOM 342 CB ARG A 24 7.837 7.711 -2.063 1.00 1.06 C ATOM 343 CG ARG A 24 7.313 8.252 -0.738 1.00 1.42 C ATOM 344 CD ARG A 24 6.082 9.126 -0.918 1.00 1.41 C ATOM 345 NE ARG A 24 5.320 9.247 0.326 1.00 2.03 N ATOM 346 CZ ARG A 24 4.291 10.073 0.492 1.00 2.71 C ATOM 347 NH1 ARG A 24 3.961 10.910 -0.473 1.00 3.19 N ATOM 348 NH2 ARG A 24 3.606 10.075 1.627 1.00 3.39 N ATOM 0 H ARG A 24 6.976 9.126 -4.174 1.00 0.95 H new ATOM 0 HA ARG A 24 9.214 9.342 -2.264 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.993 7.336 -2.642 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.486 6.860 -1.857 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.071 7.419 -0.078 1.00 1.42 H new ATOM 0 HG3 ARG A 24 8.097 8.829 -0.248 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.385 10.116 -1.258 1.00 1.41 H new ATOM 0 HD3 ARG A 24 5.446 8.703 -1.695 1.00 1.41 H new ATOM 0 HE ARG A 24 5.595 8.661 1.114 1.00 2.03 H new ATOM 0 HH11 ARG A 24 4.494 10.922 -1.342 1.00 3.19 H new ATOM 0 HH12 ARG A 24 3.172 11.545 -0.350 1.00 3.19 H new ATOM 0 HH21 ARG A 24 3.867 9.440 2.381 1.00 3.39 H new ATOM 0 HH22 ARG A 24 2.818 10.712 1.746 1.00 3.39 H new ATOM 362 N GLY A 25 8.843 7.269 -4.833 1.00 0.93 N ATOM 363 CA GLY A 25 9.546 6.422 -5.773 1.00 1.10 C ATOM 364 C GLY A 25 8.707 5.235 -6.208 1.00 0.81 C ATOM 365 O GLY A 25 9.110 4.474 -7.093 1.00 0.78 O ATOM 0 H GLY A 25 7.831 7.291 -4.958 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.827 7.007 -6.648 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.470 6.065 -5.318 1.00 1.10 H new ATOM 369 N TYR A 26 7.531 5.092 -5.591 1.00 0.71 N ATOM 370 CA TYR A 26 6.615 3.988 -5.885 1.00 0.50 C ATOM 371 C TYR A 26 6.342 3.888 -7.383 1.00 0.49 C ATOM 372 O TYR A 26 6.176 4.902 -8.063 1.00 0.71 O ATOM 373 CB TYR A 26 5.286 4.177 -5.143 1.00 0.51 C ATOM 374 CG TYR A 26 5.432 4.424 -3.659 1.00 0.93 C ATOM 375 CD1 TYR A 26 6.242 3.612 -2.879 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.757 5.464 -3.039 1.00 1.20 C ATOM 377 CE1 TYR A 26 6.374 3.829 -1.522 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.882 5.690 -1.684 1.00 2.02 C ATOM 379 CZ TYR A 26 5.706 4.886 -0.932 1.00 2.61 C ATOM 380 OH TYR A 26 5.820 5.093 0.423 1.00 3.45 O ATOM 0 H TYR A 26 7.189 5.735 -4.877 1.00 0.71 H new ATOM 0 HA TYR A 26 7.091 3.067 -5.548 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.751 5.016 -5.588 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.670 3.290 -5.293 1.00 0.51 H new ATOM 0 HD1 TYR A 26 6.778 2.796 -3.341 1.00 1.52 H new ATOM 0 HD2 TYR A 26 4.122 6.109 -3.628 1.00 1.20 H new ATOM 0 HE1 TYR A 26 6.995 3.177 -0.925 1.00 2.35 H new ATOM 0 HE2 TYR A 26 4.335 6.495 -1.216 1.00 2.02 H new ATOM 0 HH TYR A 26 5.290 5.877 0.680 1.00 3.45 H new ATOM 390 N THR A 27 6.301 2.667 -7.891 1.00 0.41 N ATOM 391 CA THR A 27 6.129 2.447 -9.314 1.00 0.53 C ATOM 392 C THR A 27 5.050 1.397 -9.584 1.00 0.45 C ATOM 393 O THR A 27 4.151 1.614 -10.396 1.00 0.67 O ATOM 394 CB THR A 27 7.462 2.015 -9.954 1.00 0.66 C ATOM 395 OG1 THR A 27 8.478 2.982 -9.649 1.00 1.18 O ATOM 396 CG2 THR A 27 7.329 1.878 -11.462 1.00 1.33 C ATOM 0 H THR A 27 6.385 1.814 -7.337 1.00 0.41 H new ATOM 0 HA THR A 27 5.808 3.387 -9.763 1.00 0.53 H new ATOM 0 HB THR A 27 7.738 1.043 -9.544 1.00 0.66 H new ATOM 0 HG1 THR A 27 9.326 2.705 -10.055 1.00 1.18 H new ATOM 0 HG21 THR A 27 8.286 1.572 -11.885 1.00 1.33 H new ATOM 0 HG22 THR A 27 6.573 1.128 -11.694 1.00 1.33 H new ATOM 0 HG23 THR A 27 7.033 2.836 -11.890 1.00 1.33 H new ATOM 404 N GLY A 28 5.137 0.271 -8.892 1.00 0.29 N ATOM 405 CA GLY A 28 4.160 -0.781 -9.063 1.00 0.31 C ATOM 406 C GLY A 28 3.014 -0.653 -8.088 1.00 0.29 C ATOM 407 O GLY A 28 3.143 0.000 -7.050 1.00 0.35 O ATOM 0 H GLY A 28 5.870 0.068 -8.213 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.774 -0.755 -10.082 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.643 -1.749 -8.930 1.00 0.31 H new ATOM 411 N SER A 29 1.891 -1.275 -8.405 1.00 0.31 N ATOM 412 CA SER A 29 0.716 -1.179 -7.560 1.00 0.34 C ATOM 413 C SER A 29 -0.036 -2.503 -7.506 1.00 0.37 C ATOM 414 O SER A 29 0.070 -3.330 -8.412 1.00 0.52 O ATOM 415 CB SER A 29 -0.207 -0.075 -8.075 1.00 0.43 C ATOM 416 OG SER A 29 0.474 1.168 -8.149 1.00 0.96 O ATOM 0 H SER A 29 1.770 -1.850 -9.239 1.00 0.31 H new ATOM 0 HA SER A 29 1.044 -0.936 -6.550 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.586 -0.344 -9.061 1.00 0.43 H new ATOM 0 HB3 SER A 29 -1.070 0.018 -7.416 1.00 0.43 H new ATOM 0 HG SER A 29 0.850 1.388 -7.271 1.00 0.96 H new ATOM 422 N CYS A 30 -0.758 -2.705 -6.419 1.00 0.34 N ATOM 423 CA CYS A 30 -1.652 -3.840 -6.272 1.00 0.40 C ATOM 424 C CYS A 30 -2.985 -3.357 -5.711 1.00 0.37 C ATOM 425 O CYS A 30 -3.022 -2.743 -4.638 1.00 0.43 O ATOM 426 CB CYS A 30 -1.044 -4.897 -5.338 1.00 0.55 C ATOM 427 SG CYS A 30 0.518 -5.638 -5.927 1.00 1.01 S ATOM 0 H CYS A 30 -0.741 -2.084 -5.610 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.805 -4.298 -7.249 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -0.868 -4.441 -4.364 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.774 -5.693 -5.191 1.00 0.55 H new ATOM 432 N GLY A 31 -4.064 -3.590 -6.450 1.00 0.39 N ATOM 433 CA GLY A 31 -5.383 -3.223 -5.971 1.00 0.40 C ATOM 434 C GLY A 31 -5.706 -3.914 -4.663 1.00 0.40 C ATOM 435 O GLY A 31 -5.636 -5.141 -4.576 1.00 0.49 O ATOM 0 H GLY A 31 -4.049 -4.026 -7.372 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.436 -2.143 -5.837 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.130 -3.488 -6.719 1.00 0.40 H new ATOM 439 N TYR A 32 -6.051 -3.142 -3.645 1.00 0.38 N ATOM 440 CA TYR A 32 -6.242 -3.700 -2.320 1.00 0.42 C ATOM 441 C TYR A 32 -7.600 -3.297 -1.761 1.00 0.42 C ATOM 442 O TYR A 32 -8.343 -2.556 -2.407 1.00 0.41 O ATOM 443 CB TYR A 32 -5.111 -3.241 -1.396 1.00 0.47 C ATOM 444 CG TYR A 32 -4.715 -4.270 -0.360 1.00 0.63 C ATOM 445 CD1 TYR A 32 -4.242 -5.521 -0.733 1.00 1.00 C ATOM 446 CD2 TYR A 32 -4.822 -3.985 0.994 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.886 -6.461 0.216 1.00 1.29 C ATOM 448 CE2 TYR A 32 -4.467 -4.917 1.949 1.00 1.30 C ATOM 449 CZ TYR A 32 -3.976 -6.170 1.528 1.00 1.34 C ATOM 450 OH TYR A 32 -3.646 -7.082 2.503 1.00 1.75 O ATOM 0 H TYR A 32 -6.203 -2.136 -3.711 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.218 -4.788 -2.385 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.238 -2.993 -2.000 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.418 -2.327 -0.888 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -4.151 -5.764 -1.781 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -5.189 -3.018 1.306 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -3.534 -7.433 -0.096 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -4.564 -4.690 3.000 1.00 1.30 H new ATOM 0 HH TYR A 32 -3.778 -6.679 3.386 1.00 1.75 H new ATOM 460 N PHE A 33 -7.910 -3.787 -0.564 1.00 0.48 N ATOM 461 CA PHE A 33 -9.207 -3.555 0.070 1.00 0.54 C ATOM 462 C PHE A 33 -9.555 -2.080 0.139 1.00 0.56 C ATOM 463 O PHE A 33 -9.038 -1.351 0.985 1.00 1.24 O ATOM 464 CB PHE A 33 -9.223 -4.147 1.477 1.00 0.64 C ATOM 465 CG PHE A 33 -9.121 -5.640 1.486 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.230 -6.425 1.226 1.00 1.18 C ATOM 467 CD2 PHE A 33 -7.917 -6.255 1.772 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.139 -7.801 1.248 1.00 1.63 C ATOM 469 CE2 PHE A 33 -7.817 -7.631 1.796 1.00 1.86 C ATOM 470 CZ PHE A 33 -8.934 -8.405 1.474 1.00 1.96 C ATOM 0 H PHE A 33 -7.272 -4.355 -0.006 1.00 0.48 H new ATOM 0 HA PHE A 33 -9.957 -4.048 -0.548 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -8.396 -3.729 2.050 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.143 -3.848 1.980 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.177 -5.956 1.003 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.045 -5.652 1.979 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.021 -8.402 1.086 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -6.884 -8.105 2.061 1.00 1.86 H new ATOM 0 HZ PHE A 33 -8.846 -9.479 1.404 1.00 1.96 H new ATOM 480 N LEU A 34 -10.423 -1.659 -0.775 1.00 0.56 N ATOM 481 CA LEU A 34 -10.934 -0.295 -0.814 1.00 0.53 C ATOM 482 C LEU A 34 -9.789 0.717 -0.913 1.00 0.43 C ATOM 483 O LEU A 34 -9.899 1.850 -0.447 1.00 0.49 O ATOM 484 CB LEU A 34 -11.792 -0.037 0.430 1.00 0.63 C ATOM 485 CG LEU A 34 -12.794 1.110 0.317 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.732 0.883 -0.858 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.586 1.240 1.605 1.00 1.57 C ATOM 0 H LEU A 34 -10.793 -2.258 -1.513 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.553 -0.172 -1.703 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -12.338 -0.950 0.668 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.129 0.166 1.271 1.00 0.63 H new ATOM 0 HG LEU A 34 -12.245 2.036 0.147 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.439 1.710 -0.924 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.153 0.826 -1.780 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -14.277 -0.050 -0.714 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.297 2.061 1.513 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -14.125 0.312 1.796 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -12.905 1.441 2.432 1.00 1.57 H new ATOM 499 N GLY A 35 -8.691 0.302 -1.532 1.00 0.34 N ATOM 500 CA GLY A 35 -7.538 1.167 -1.649 1.00 0.34 C ATOM 501 C GLY A 35 -6.506 0.614 -2.605 1.00 0.28 C ATOM 502 O GLY A 35 -6.797 -0.290 -3.392 1.00 0.33 O ATOM 0 H GLY A 35 -8.580 -0.620 -1.955 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.857 2.151 -1.991 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -7.086 1.302 -0.667 1.00 0.34 H new ATOM 506 N ILE A 36 -5.298 1.140 -2.534 1.00 0.24 N ATOM 507 CA ILE A 36 -4.239 0.728 -3.440 1.00 0.23 C ATOM 508 C ILE A 36 -2.929 0.524 -2.682 1.00 0.22 C ATOM 509 O ILE A 36 -2.503 1.378 -1.908 1.00 0.26 O ATOM 510 CB ILE A 36 -4.049 1.758 -4.585 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.928 1.317 -5.530 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.767 3.146 -4.028 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.749 2.231 -6.723 1.00 0.37 C ATOM 0 H ILE A 36 -5.024 1.854 -1.859 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.533 -0.222 -3.886 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.978 1.804 -5.154 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.992 1.271 -4.974 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.138 0.308 -5.884 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.638 3.849 -4.851 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.603 3.465 -3.406 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.858 3.119 -3.428 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.938 1.858 -7.349 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.672 2.258 -7.302 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.508 3.236 -6.378 1.00 0.37 H new ATOM 525 N CYS A 37 -2.310 -0.629 -2.876 1.00 0.24 N ATOM 526 CA CYS A 37 -1.037 -0.919 -2.242 1.00 0.27 C ATOM 527 C CYS A 37 0.079 -0.669 -3.247 1.00 0.24 C ATOM 528 O CYS A 37 0.142 -1.320 -4.287 1.00 0.33 O ATOM 529 CB CYS A 37 -1.010 -2.363 -1.736 1.00 0.37 C ATOM 530 SG CYS A 37 0.198 -2.666 -0.406 1.00 1.11 S ATOM 0 H CYS A 37 -2.669 -1.378 -3.467 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.895 -0.267 -1.380 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -2.004 -2.629 -1.376 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.786 -3.025 -2.572 1.00 0.37 H new ATOM 535 N CYS A 38 0.933 0.295 -2.953 1.00 0.23 N ATOM 536 CA CYS A 38 1.933 0.745 -3.910 1.00 0.25 C ATOM 537 C CYS A 38 3.331 0.300 -3.490 1.00 0.20 C ATOM 538 O CYS A 38 3.717 0.453 -2.333 1.00 0.21 O ATOM 539 CB CYS A 38 1.871 2.267 -4.024 1.00 0.35 C ATOM 540 SG CYS A 38 2.099 2.901 -5.715 1.00 1.14 S ATOM 0 H CYS A 38 0.956 0.783 -2.058 1.00 0.23 H new ATOM 0 HA CYS A 38 1.720 0.297 -4.881 1.00 0.25 H new ATOM 0 HB2 CYS A 38 0.907 2.609 -3.647 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.637 2.699 -3.380 1.00 0.35 H new ATOM 545 N TYR A 39 4.089 -0.241 -4.432 1.00 0.21 N ATOM 546 CA TYR A 39 5.421 -0.751 -4.140 1.00 0.21 C ATOM 547 C TYR A 39 6.423 -0.266 -5.188 1.00 0.25 C ATOM 548 O TYR A 39 6.030 0.199 -6.257 1.00 0.29 O ATOM 549 CB TYR A 39 5.402 -2.290 -4.065 1.00 0.24 C ATOM 550 CG TYR A 39 5.001 -2.999 -5.344 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.950 -3.331 -6.302 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.682 -3.364 -5.576 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.598 -3.999 -7.456 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.324 -4.040 -6.729 1.00 0.41 C ATOM 555 CZ TYR A 39 4.285 -4.354 -7.665 1.00 0.46 C ATOM 556 OH TYR A 39 3.932 -5.034 -8.809 1.00 0.57 O ATOM 0 H TYR A 39 3.804 -0.338 -5.407 1.00 0.21 H new ATOM 0 HA TYR A 39 5.736 -0.367 -3.170 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.394 -2.635 -3.774 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.716 -2.590 -3.273 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.983 -3.061 -6.140 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.925 -3.117 -4.847 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.349 -4.242 -8.192 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.294 -4.321 -6.895 1.00 0.41 H new ATOM 0 HH TYR A 39 2.968 -5.209 -8.801 1.00 0.57 H new ATOM 566 N PRO A 40 7.732 -0.337 -4.899 1.00 0.28 N ATOM 567 CA PRO A 40 8.276 -0.782 -3.608 1.00 0.27 C ATOM 568 C PRO A 40 8.269 0.330 -2.562 1.00 0.31 C ATOM 569 O PRO A 40 8.351 1.508 -2.905 1.00 0.48 O ATOM 570 CB PRO A 40 9.723 -1.179 -3.944 1.00 0.45 C ATOM 571 CG PRO A 40 9.886 -0.969 -5.417 1.00 0.46 C ATOM 572 CD PRO A 40 8.809 -0.010 -5.829 1.00 0.36 C ATOM 0 HA PRO A 40 7.684 -1.590 -3.178 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.433 -0.571 -3.384 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.913 -2.218 -3.676 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.873 -0.566 -5.645 1.00 0.46 H new ATOM 0 HG3 PRO A 40 9.794 -1.912 -5.956 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.129 1.027 -5.733 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.509 -0.156 -6.867 1.00 0.36 H new ATOM 580 N VAL A 41 8.147 -0.048 -1.291 1.00 0.32 N ATOM 581 CA VAL A 41 8.182 0.919 -0.197 1.00 0.50 C ATOM 582 C VAL A 41 9.534 1.623 -0.130 1.00 0.62 C ATOM 583 O VAL A 41 10.507 1.090 0.415 1.00 0.74 O ATOM 584 CB VAL A 41 7.879 0.268 1.171 1.00 0.68 C ATOM 585 CG1 VAL A 41 7.979 1.293 2.294 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.500 -0.360 1.160 1.00 1.13 C ATOM 0 H VAL A 41 8.023 -1.016 -0.994 1.00 0.32 H new ATOM 0 HA VAL A 41 7.401 1.649 -0.409 1.00 0.50 H new ATOM 0 HB VAL A 41 8.621 -0.510 1.349 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.761 0.811 3.247 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.986 1.708 2.319 1.00 1.31 H new ATOM 0 HG13 VAL A 41 7.261 2.094 2.120 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.300 -0.815 2.130 1.00 1.13 H new ATOM 0 HG22 VAL A 41 5.752 0.407 0.958 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.455 -1.124 0.384 1.00 1.13 H new