USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 SER OG : rot -128:sc= 0.243 USER MOD Single : A 6 ASN : amide:sc= -0.634 X(o=-0.63,f=-0.19) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.719 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 89:sc= -1.62 USER MOD Single : A 14 ASN : amide:sc= -2.26! C(o=-2.3!,f=-3.1!) USER MOD Single : A 15 THR OG1 : rot 58:sc= -0.649! USER MOD Single : A 22 SER OG : rot 180:sc= 0.0806 USER MOD Single : A 24 GLN : amide:sc= -0.213 K(o=-0.21,f=-2.5!) USER MOD Single : A 28 SER OG : rot -45:sc= 0.0455 USER MOD Single : A 30 SER OG : rot 90:sc= -3.44! USER MOD Single : A 33 LYS NZ :NH3+ 150:sc= -1.97 (180deg=-5.76!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.14 USER MOD Single : A 42 SER OG : rot 180:sc= 0.146 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 1.608 1.477 2.480 1.00 0.00 N ATOM 26 CA SER A 2 2.082 0.143 2.136 1.00 0.00 C ATOM 27 C SER A 2 3.370 0.221 1.328 1.00 0.00 C ATOM 28 O SER A 2 3.635 1.211 0.655 1.00 0.00 O ATOM 29 CB SER A 2 1.009 -0.536 1.345 1.00 0.00 C ATOM 30 OG SER A 2 0.799 0.000 0.096 1.00 0.00 O ATOM 0 HA SER A 2 2.298 -0.422 3.043 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.266 -1.590 1.236 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.076 -0.492 1.908 1.00 0.00 H new ATOM 0 HG SER A 2 -0.154 0.200 -0.018 1.00 0.00 H new ATOM 36 N CYS A 3 4.180 -0.764 1.407 1.00 0.00 N ATOM 37 CA CYS A 3 5.445 -0.810 0.688 1.00 0.00 C ATOM 38 C CYS A 3 5.272 -1.437 -0.608 1.00 0.00 C ATOM 39 O CYS A 3 5.252 -2.655 -0.742 1.00 0.00 O ATOM 40 CB CYS A 3 6.486 -1.585 1.497 1.00 0.00 C ATOM 41 SG CYS A 3 7.849 -0.594 2.134 1.00 0.00 S ATOM 0 H CYS A 3 4.002 -1.590 1.978 1.00 0.00 H new ATOM 0 HA CYS A 3 5.792 0.213 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.985 -2.069 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.895 -2.377 0.870 1.00 0.00 H new ATOM 46 N CYS A 4 5.148 -0.597 -1.629 1.00 0.00 N ATOM 47 CA CYS A 4 4.977 -1.062 -2.993 1.00 0.00 C ATOM 48 C CYS A 4 6.239 -0.776 -3.813 1.00 0.00 C ATOM 49 O CYS A 4 6.949 0.113 -3.551 1.00 0.00 O ATOM 50 CB CYS A 4 3.758 -0.401 -3.642 1.00 0.00 C ATOM 51 SG CYS A 4 2.521 -1.566 -4.281 1.00 0.00 S ATOM 0 H CYS A 4 5.163 0.418 -1.532 1.00 0.00 H new ATOM 0 HA CYS A 4 4.810 -2.139 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.281 0.250 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.097 0.234 -4.460 1.00 0.00 H new ATOM 56 N PRO A 5 6.533 -1.618 -4.819 1.00 0.00 N ATOM 57 CA PRO A 5 7.717 -1.445 -5.668 1.00 0.00 C ATOM 58 C PRO A 5 7.676 -0.204 -6.500 1.00 0.00 C ATOM 59 O PRO A 5 8.715 0.273 -6.899 1.00 0.00 O ATOM 60 CB PRO A 5 7.690 -2.675 -6.581 1.00 0.00 C ATOM 61 CG PRO A 5 6.275 -3.133 -6.567 1.00 0.00 C ATOM 62 CD PRO A 5 5.745 -2.804 -5.202 1.00 0.00 C ATOM 0 HA PRO A 5 8.618 -1.349 -5.061 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.014 -2.424 -7.591 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.360 -3.453 -6.215 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.695 -2.631 -7.342 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.210 -4.203 -6.763 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.677 -2.589 -5.225 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.890 -3.628 -4.503 1.00 0.00 H new ATOM 70 N ASN A 6 6.472 0.256 -6.762 1.00 0.00 N ATOM 71 CA ASN A 6 6.317 1.473 -7.546 1.00 0.00 C ATOM 72 C ASN A 6 5.228 2.370 -6.968 1.00 0.00 C ATOM 73 O ASN A 6 4.188 1.889 -6.519 1.00 0.00 O ATOM 74 CB ASN A 6 5.991 1.142 -9.010 1.00 0.00 C ATOM 75 CG ASN A 6 5.239 -0.089 -9.165 1.00 0.00 C ATOM 76 OD1 ASN A 6 5.524 -0.869 -10.069 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.278 -0.330 -8.281 1.00 0.00 N ATOM 0 H ASN A 6 5.602 -0.178 -6.455 1.00 0.00 H new ATOM 0 HA ASN A 6 7.265 2.009 -7.505 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.422 1.964 -9.443 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.921 1.065 -9.574 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.740 -1.195 -8.336 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.078 0.350 -7.547 1.00 0.00 H new ATOM 84 N THR A 7 5.474 3.678 -6.980 1.00 0.00 N ATOM 85 CA THR A 7 4.520 4.647 -6.457 1.00 0.00 C ATOM 86 C THR A 7 3.134 4.427 -7.052 1.00 0.00 C ATOM 87 O THR A 7 2.124 4.833 -6.470 1.00 0.00 O ATOM 88 CB THR A 7 4.996 6.070 -6.750 1.00 0.00 C ATOM 89 OG1 THR A 7 6.289 6.290 -6.215 1.00 0.00 O ATOM 90 CG2 THR A 7 4.079 7.136 -6.189 1.00 0.00 C ATOM 0 H THR A 7 6.331 4.091 -7.349 1.00 0.00 H new ATOM 0 HA THR A 7 4.455 4.508 -5.378 1.00 0.00 H new ATOM 0 HB THR A 7 5.001 6.152 -7.837 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.575 7.206 -6.416 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.475 8.122 -6.433 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.085 7.027 -6.624 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.015 7.028 -5.106 1.00 0.00 H new ATOM 98 N THR A 8 3.088 3.786 -8.214 1.00 0.00 N ATOM 99 CA THR A 8 1.833 3.505 -8.889 1.00 0.00 C ATOM 100 C THR A 8 0.953 2.625 -8.019 1.00 0.00 C ATOM 101 O THR A 8 -0.166 2.863 -7.882 1.00 0.00 O ATOM 102 CB THR A 8 2.085 2.834 -10.236 1.00 0.00 C ATOM 103 OG1 THR A 8 2.988 3.595 -11.018 1.00 0.00 O ATOM 104 CG2 THR A 8 0.825 2.637 -11.055 1.00 0.00 C ATOM 0 H THR A 8 3.914 3.450 -8.709 1.00 0.00 H new ATOM 0 HA THR A 8 1.319 4.450 -9.066 1.00 0.00 H new ATOM 0 HB THR A 8 2.500 1.855 -9.994 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.137 3.146 -11.876 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.077 2.155 -12.000 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.126 2.009 -10.502 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.365 3.605 -11.253 1.00 0.00 H new ATOM 112 N GLY A 9 1.563 1.605 -7.425 1.00 0.00 N ATOM 113 CA GLY A 9 0.822 0.705 -6.564 1.00 0.00 C ATOM 114 C GLY A 9 0.163 1.439 -5.425 1.00 0.00 C ATOM 115 O GLY A 9 -0.907 1.163 -5.077 1.00 0.00 O ATOM 0 H GLY A 9 2.554 1.387 -7.524 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.064 0.184 -7.149 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.495 -0.055 -6.166 1.00 0.00 H new ATOM 119 N ARG A 10 0.876 2.399 -4.857 1.00 0.00 N ATOM 120 CA ARG A 10 0.358 3.187 -3.762 1.00 0.00 C ATOM 121 C ARG A 10 -0.812 3.947 -4.233 1.00 0.00 C ATOM 122 O ARG A 10 -1.685 4.290 -3.435 1.00 0.00 O ATOM 123 CB ARG A 10 1.394 4.159 -3.227 1.00 0.00 C ATOM 124 CG ARG A 10 1.645 4.013 -1.735 1.00 0.00 C ATOM 125 CD ARG A 10 1.468 5.330 -1.004 1.00 0.00 C ATOM 126 NE ARG A 10 2.202 6.408 -1.659 1.00 0.00 N ATOM 127 CZ ARG A 10 2.301 7.643 -1.172 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.719 7.961 -0.029 1.00 0.00 N ATOM 129 NH2 ARG A 10 2.988 8.565 -1.837 1.00 0.00 N ATOM 0 H ARG A 10 1.823 2.649 -5.143 1.00 0.00 H new ATOM 0 HA ARG A 10 0.084 2.507 -2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.332 4.010 -3.762 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.067 5.178 -3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.960 3.273 -1.322 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.656 3.639 -1.571 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.409 5.584 -0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.813 5.226 0.025 1.00 0.00 H new ATOM 0 HE ARG A 10 2.667 6.203 -2.543 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.189 7.258 0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.799 8.909 0.338 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.439 8.327 -2.720 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.064 9.511 -1.465 1.00 0.00 H new ATOM 143 N ASN A 11 -0.889 4.182 -5.545 1.00 0.00 N ATOM 144 CA ASN A 11 -2.028 4.869 -6.125 1.00 0.00 C ATOM 145 C ASN A 11 -3.274 4.018 -5.942 1.00 0.00 C ATOM 146 O ASN A 11 -4.323 4.499 -5.516 1.00 0.00 O ATOM 147 CB ASN A 11 -1.789 5.154 -7.609 1.00 0.00 C ATOM 148 CG ASN A 11 -2.225 6.545 -8.016 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.417 6.805 -8.189 1.00 0.00 O ATOM 150 ND2 ASN A 11 -1.263 7.449 -8.160 1.00 0.00 N ATOM 0 H ASN A 11 -0.174 3.905 -6.218 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.165 5.824 -5.618 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.729 5.030 -7.832 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.328 4.419 -8.207 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.498 8.406 -8.425 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.289 7.187 -8.006 1.00 0.00 H new ATOM 157 N ILE A 12 -3.134 2.729 -6.251 1.00 0.00 N ATOM 158 CA ILE A 12 -4.226 1.787 -6.100 1.00 0.00 C ATOM 159 C ILE A 12 -4.601 1.669 -4.636 1.00 0.00 C ATOM 160 O ILE A 12 -5.778 1.707 -4.272 1.00 0.00 O ATOM 161 CB ILE A 12 -3.831 0.434 -6.635 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.342 0.529 -8.078 1.00 0.00 C ATOM 163 CG2 ILE A 12 -5.009 -0.483 -6.531 1.00 0.00 C ATOM 164 CD1 ILE A 12 -2.327 -0.480 -8.448 1.00 0.00 C ATOM 0 H ILE A 12 -2.271 2.319 -6.608 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.084 2.151 -6.666 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.004 0.040 -6.044 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.197 0.427 -8.746 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.925 1.523 -8.243 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.739 -1.467 -6.915 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.311 -0.571 -5.487 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.836 -0.080 -7.115 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.037 -0.339 -9.489 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.452 -0.367 -7.809 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.743 -1.479 -8.320 1.00 0.00 H new ATOM 176 N TYR A 13 -3.585 1.545 -3.789 1.00 0.00 N ATOM 177 CA TYR A 13 -3.788 1.441 -2.352 1.00 0.00 C ATOM 178 C TYR A 13 -4.633 2.611 -1.871 1.00 0.00 C ATOM 179 O TYR A 13 -5.519 2.451 -1.023 1.00 0.00 O ATOM 180 CB TYR A 13 -2.440 1.445 -1.626 1.00 0.00 C ATOM 181 CG TYR A 13 -2.339 0.436 -0.504 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.956 0.668 0.637 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.630 -0.662 -0.670 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.861 -0.183 1.663 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.537 -1.589 0.267 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.154 -1.347 1.476 1.00 0.00 C ATOM 187 OH TYR A 13 -2.057 -2.265 2.494 1.00 0.00 O ATOM 0 H TYR A 13 -2.607 1.514 -4.077 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.303 0.506 -2.133 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.649 1.248 -2.350 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.260 2.441 -1.221 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.550 1.563 0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.107 -0.809 -1.603 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.327 0.038 2.612 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.995 -2.507 0.091 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.813 -2.887 2.447 1.00 0.00 H new ATOM 197 N ASN A 14 -4.355 3.781 -2.424 1.00 0.00 N ATOM 198 CA ASN A 14 -5.084 4.987 -2.063 1.00 0.00 C ATOM 199 C ASN A 14 -6.520 4.923 -2.574 1.00 0.00 C ATOM 200 O ASN A 14 -7.463 5.135 -1.810 1.00 0.00 O ATOM 201 CB ASN A 14 -4.374 6.222 -2.629 1.00 0.00 C ATOM 202 CG ASN A 14 -3.825 7.118 -1.542 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.571 7.826 -0.863 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.505 7.096 -1.375 1.00 0.00 N ATOM 0 H ASN A 14 -3.628 3.921 -3.126 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.110 5.062 -0.976 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.560 5.904 -3.280 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.072 6.789 -3.246 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.071 7.681 -0.661 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.927 6.494 -1.961 1.00 0.00 H new ATOM 211 N THR A 15 -6.683 4.621 -3.857 1.00 0.00 N ATOM 212 CA THR A 15 -8.018 4.520 -4.445 1.00 0.00 C ATOM 213 C THR A 15 -8.870 3.530 -3.662 1.00 0.00 C ATOM 214 O THR A 15 -10.083 3.694 -3.537 1.00 0.00 O ATOM 215 CB THR A 15 -7.922 4.089 -5.909 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.623 4.313 -6.418 1.00 0.00 O ATOM 217 CG2 THR A 15 -8.902 4.808 -6.815 1.00 0.00 C ATOM 0 H THR A 15 -5.917 4.443 -4.507 1.00 0.00 H new ATOM 0 HA THR A 15 -8.491 5.501 -4.398 1.00 0.00 H new ATOM 0 HB THR A 15 -8.166 3.027 -5.908 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.970 3.823 -5.876 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.779 4.454 -7.838 1.00 0.00 H new ATOM 0 HG22 THR A 15 -9.920 4.607 -6.482 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.713 5.881 -6.777 1.00 0.00 H new ATOM 225 N CYS A 16 -8.212 2.505 -3.131 1.00 0.00 N ATOM 226 CA CYS A 16 -8.878 1.481 -2.348 1.00 0.00 C ATOM 227 C CYS A 16 -9.200 2.003 -0.955 1.00 0.00 C ATOM 228 O CYS A 16 -10.355 2.011 -0.542 1.00 0.00 O ATOM 229 CB CYS A 16 -7.986 0.272 -2.273 1.00 0.00 C ATOM 230 SG CYS A 16 -7.932 -0.524 -0.657 1.00 0.00 S ATOM 0 H CYS A 16 -7.207 2.365 -3.233 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.819 1.207 -2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.322 -0.457 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.974 0.566 -2.552 1.00 0.00 H new ATOM 235 N ARG A 17 -8.170 2.441 -0.249 1.00 0.00 N ATOM 236 CA ARG A 17 -8.343 2.969 1.027 1.00 0.00 C ATOM 237 C ARG A 17 -9.423 4.039 1.063 1.00 0.00 C ATOM 238 O ARG A 17 -10.349 3.980 1.875 1.00 0.00 O ATOM 239 CB ARG A 17 -7.022 3.539 1.523 1.00 0.00 C ATOM 240 CG ARG A 17 -6.349 2.673 2.579 1.00 0.00 C ATOM 241 CD ARG A 17 -6.393 3.322 3.949 1.00 0.00 C ATOM 242 NE ARG A 17 -7.739 3.777 4.296 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.018 4.532 5.359 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.050 4.914 6.179 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.269 4.899 5.599 1.00 0.00 N ATOM 0 H ARG A 17 -7.204 2.426 -0.575 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.669 2.161 1.683 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.346 3.659 0.677 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.195 4.533 1.935 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.842 1.702 2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.312 2.493 2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.046 2.611 4.699 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.707 4.169 3.971 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.510 3.500 3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.087 4.631 5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.268 5.492 6.991 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.017 4.604 4.971 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.484 5.477 6.412 1.00 0.00 H new ATOM 259 N PHE A 18 -9.308 5.015 0.217 1.00 0.00 N ATOM 260 CA PHE A 18 -10.272 6.096 0.148 1.00 0.00 C ATOM 261 C PHE A 18 -11.519 5.648 -0.569 1.00 0.00 C ATOM 262 O PHE A 18 -12.521 6.358 -0.618 1.00 0.00 O ATOM 263 CB PHE A 18 -9.660 7.317 -0.500 1.00 0.00 C ATOM 264 CG PHE A 18 -8.575 7.971 0.265 1.00 0.00 C ATOM 265 CD1 PHE A 18 -7.352 7.343 0.446 1.00 0.00 C ATOM 266 CD2 PHE A 18 -8.776 9.213 0.842 1.00 0.00 C ATOM 267 CE1 PHE A 18 -6.353 7.942 1.160 1.00 0.00 C ATOM 268 CE2 PHE A 18 -7.780 9.821 1.548 1.00 0.00 C ATOM 269 CZ PHE A 18 -6.564 9.185 1.719 1.00 0.00 C ATOM 0 H PHE A 18 -8.543 5.095 -0.453 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.558 6.374 1.162 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.270 7.031 -1.477 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.449 8.048 -0.674 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.187 6.366 0.016 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.731 9.705 0.732 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.403 7.445 1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.941 10.800 1.974 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.780 9.661 2.290 1.00 0.00 H new ATOM 279 N GLY A 19 -11.447 4.455 -1.169 1.00 0.00 N ATOM 280 CA GLY A 19 -12.571 3.939 -1.914 1.00 0.00 C ATOM 281 C GLY A 19 -13.413 2.975 -1.096 1.00 0.00 C ATOM 282 O GLY A 19 -14.578 2.741 -1.414 1.00 0.00 O ATOM 0 H GLY A 19 -10.629 3.846 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.194 4.769 -2.248 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.209 3.432 -2.809 1.00 0.00 H new ATOM 286 N GLY A 20 -12.821 2.403 -0.051 1.00 0.00 N ATOM 287 CA GLY A 20 -13.547 1.466 0.740 1.00 0.00 C ATOM 288 C GLY A 20 -12.876 0.145 0.776 1.00 0.00 C ATOM 289 O GLY A 20 -13.523 -0.839 0.590 1.00 0.00 O ATOM 0 H GLY A 20 -11.862 2.579 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.651 1.849 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.554 1.352 0.338 1.00 0.00 H new ATOM 293 N GLY A 21 -11.575 0.138 1.036 1.00 0.00 N ATOM 294 CA GLY A 21 -10.840 -1.060 1.112 1.00 0.00 C ATOM 295 C GLY A 21 -9.849 -1.056 2.253 1.00 0.00 C ATOM 296 O GLY A 21 -9.026 -0.153 2.374 1.00 0.00 O ATOM 0 H GLY A 21 -11.023 0.981 1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.527 -1.897 1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.309 -1.217 0.173 1.00 0.00 H new ATOM 300 N SER A 22 -9.927 -2.079 3.089 1.00 0.00 N ATOM 301 CA SER A 22 -9.044 -2.213 4.231 1.00 0.00 C ATOM 302 C SER A 22 -7.605 -2.357 3.757 1.00 0.00 C ATOM 303 O SER A 22 -7.235 -1.816 2.718 1.00 0.00 O ATOM 304 CB SER A 22 -9.463 -3.424 5.073 1.00 0.00 C ATOM 305 OG SER A 22 -9.030 -3.286 6.415 1.00 0.00 O ATOM 0 H SER A 22 -10.603 -2.837 2.993 1.00 0.00 H new ATOM 0 HA SER A 22 -9.115 -1.320 4.851 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.547 -3.532 5.047 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.042 -4.333 4.643 1.00 0.00 H new ATOM 0 HG SER A 22 -9.311 -4.070 6.932 1.00 0.00 H new ATOM 311 N ARG A 23 -6.795 -3.076 4.520 1.00 0.00 N ATOM 312 CA ARG A 23 -5.397 -3.268 4.167 1.00 0.00 C ATOM 313 C ARG A 23 -5.208 -4.524 3.328 1.00 0.00 C ATOM 314 O ARG A 23 -4.437 -4.518 2.370 1.00 0.00 O ATOM 315 CB ARG A 23 -4.537 -3.331 5.434 1.00 0.00 C ATOM 316 CG ARG A 23 -4.560 -2.047 6.246 1.00 0.00 C ATOM 317 CD ARG A 23 -4.479 -0.825 5.348 1.00 0.00 C ATOM 318 NE ARG A 23 -5.785 -0.453 4.804 1.00 0.00 N ATOM 319 CZ ARG A 23 -6.671 0.222 5.453 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.404 0.671 6.672 1.00 0.00 N ATOM 321 NH2 ARG A 23 -7.827 0.530 4.878 1.00 0.00 N ATOM 0 H ARG A 23 -7.081 -3.535 5.385 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.077 -2.417 3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.885 -4.153 6.059 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.508 -3.556 5.154 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.474 -2.005 6.839 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.725 -2.042 6.947 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.070 0.013 5.913 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.789 -1.024 4.528 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.008 -0.746 3.853 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.496 0.482 7.098 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.106 1.205 7.184 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.016 0.232 3.921 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.527 1.064 5.393 1.00 0.00 H new ATOM 335 N GLN A 24 -5.925 -5.582 3.679 1.00 0.00 N ATOM 336 CA GLN A 24 -5.837 -6.825 2.930 1.00 0.00 C ATOM 337 C GLN A 24 -6.367 -6.611 1.522 1.00 0.00 C ATOM 338 O GLN A 24 -5.721 -6.972 0.540 1.00 0.00 O ATOM 339 CB GLN A 24 -6.616 -7.937 3.639 1.00 0.00 C ATOM 340 CG GLN A 24 -5.725 -8.994 4.280 1.00 0.00 C ATOM 341 CD GLN A 24 -6.370 -10.359 4.309 1.00 0.00 C ATOM 342 OE1 GLN A 24 -7.372 -10.603 3.633 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.800 -11.269 5.092 1.00 0.00 N ATOM 0 H GLN A 24 -6.568 -5.604 4.470 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.793 -7.132 2.871 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.249 -7.493 4.407 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.279 -8.420 2.921 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.785 -9.052 3.731 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.482 -8.690 5.298 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.972 -11.027 5.636 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.191 -12.209 5.149 1.00 0.00 H new ATOM 352 N VAL A 25 -7.542 -6.007 1.434 1.00 0.00 N ATOM 353 CA VAL A 25 -8.161 -5.724 0.173 1.00 0.00 C ATOM 354 C VAL A 25 -7.260 -4.816 -0.584 1.00 0.00 C ATOM 355 O VAL A 25 -7.067 -5.026 -1.781 1.00 0.00 O ATOM 356 CB VAL A 25 -9.539 -5.061 0.325 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.217 -4.878 -0.942 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.417 -5.878 1.262 1.00 0.00 C ATOM 0 H VAL A 25 -8.084 -5.704 2.243 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.319 -6.667 -0.351 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.365 -4.071 0.746 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.185 -4.406 -0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.612 -4.243 -1.590 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.365 -5.847 -1.419 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.390 -5.397 1.361 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.548 -6.881 0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.943 -5.942 2.241 1.00 0.00 H new ATOM 368 N CYS A 26 -6.692 -3.819 0.041 1.00 0.00 N ATOM 369 CA CYS A 26 -5.789 -2.889 -0.574 1.00 0.00 C ATOM 370 C CYS A 26 -4.554 -3.637 -1.048 1.00 0.00 C ATOM 371 O CYS A 26 -4.061 -3.413 -2.152 1.00 0.00 O ATOM 372 CB CYS A 26 -5.376 -1.778 0.323 1.00 0.00 C ATOM 373 SG CYS A 26 -6.063 -0.145 0.000 1.00 0.00 S ATOM 0 H CYS A 26 -6.853 -3.627 1.030 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.323 -2.434 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.637 -2.056 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.290 -1.699 0.282 1.00 0.00 H new ATOM 378 N ALA A 27 -4.065 -4.540 -0.202 1.00 0.00 N ATOM 379 CA ALA A 27 -2.888 -5.330 -0.533 1.00 0.00 C ATOM 380 C ALA A 27 -3.131 -6.165 -1.781 1.00 0.00 C ATOM 381 O ALA A 27 -2.245 -6.314 -2.618 1.00 0.00 O ATOM 382 CB ALA A 27 -2.502 -6.223 0.555 1.00 0.00 C ATOM 0 H ALA A 27 -4.466 -4.741 0.714 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.080 -4.620 -0.708 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.619 -6.792 0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.277 -5.636 1.445 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.321 -6.909 0.771 1.00 0.00 H new ATOM 388 N SER A 28 -4.338 -6.699 -1.908 1.00 0.00 N ATOM 389 CA SER A 28 -4.690 -7.497 -3.059 1.00 0.00 C ATOM 390 C SER A 28 -5.098 -6.606 -4.236 1.00 0.00 C ATOM 391 O SER A 28 -5.317 -7.091 -5.346 1.00 0.00 O ATOM 392 CB SER A 28 -5.824 -8.466 -2.719 1.00 0.00 C ATOM 393 OG SER A 28 -5.883 -9.530 -3.650 1.00 0.00 O ATOM 0 H SER A 28 -5.086 -6.590 -1.223 1.00 0.00 H new ATOM 0 HA SER A 28 -3.811 -8.073 -3.348 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.677 -8.865 -1.715 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.774 -7.931 -2.713 1.00 0.00 H new ATOM 0 HG SER A 28 -5.793 -9.175 -4.559 1.00 0.00 H new ATOM 399 N LEU A 29 -5.174 -5.303 -3.990 1.00 0.00 N ATOM 400 CA LEU A 29 -5.538 -4.349 -5.021 1.00 0.00 C ATOM 401 C LEU A 29 -4.301 -3.659 -5.566 1.00 0.00 C ATOM 402 O LEU A 29 -4.247 -3.287 -6.736 1.00 0.00 O ATOM 403 CB LEU A 29 -6.519 -3.316 -4.459 1.00 0.00 C ATOM 404 CG LEU A 29 -7.938 -3.390 -5.037 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.859 -4.136 -4.082 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.472 -1.994 -5.319 1.00 0.00 C ATOM 0 H LEU A 29 -4.986 -4.885 -3.079 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.021 -4.885 -5.838 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.576 -3.442 -3.378 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.119 -2.319 -4.643 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.902 -3.937 -5.979 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.863 -4.181 -4.505 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.483 -5.148 -3.930 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.891 -3.614 -3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.480 -2.066 -5.729 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.497 -1.420 -4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.823 -1.494 -6.038 1.00 0.00 H new ATOM 418 N SER A 30 -3.301 -3.488 -4.699 1.00 0.00 N ATOM 419 CA SER A 30 -2.060 -2.838 -5.089 1.00 0.00 C ATOM 420 C SER A 30 -0.881 -3.806 -5.011 1.00 0.00 C ATOM 421 O SER A 30 0.149 -3.473 -5.418 1.00 0.00 O ATOM 422 CB SER A 30 -1.805 -1.629 -4.189 1.00 0.00 C ATOM 423 OG SER A 30 -2.980 -0.858 -4.024 1.00 0.00 O ATOM 0 H SER A 30 -3.331 -3.792 -3.726 1.00 0.00 H new ATOM 0 HA SER A 30 -2.157 -2.508 -6.123 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.448 -1.966 -3.216 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.018 -1.010 -4.621 1.00 0.00 H new ATOM 0 HG SER A 30 -3.479 -1.184 -3.246 1.00 0.00 H new ATOM 429 N GLY A 31 -1.123 -5.008 -4.483 1.00 0.00 N ATOM 430 CA GLY A 31 -0.115 -5.994 -4.365 1.00 0.00 C ATOM 431 C GLY A 31 1.047 -5.496 -3.585 1.00 0.00 C ATOM 432 O GLY A 31 2.160 -5.990 -3.759 1.00 0.00 O ATOM 0 H GLY A 31 -2.035 -5.299 -4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.526 -6.880 -3.881 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.216 -6.298 -5.358 1.00 0.00 H new ATOM 436 N CYS A 32 0.825 -4.513 -2.717 1.00 0.00 N ATOM 437 CA CYS A 32 1.902 -3.949 -1.908 1.00 0.00 C ATOM 438 C CYS A 32 2.106 -4.763 -0.638 1.00 0.00 C ATOM 439 O CYS A 32 1.312 -5.648 -0.326 1.00 0.00 O ATOM 440 CB CYS A 32 1.604 -2.500 -1.541 1.00 0.00 C ATOM 441 SG CYS A 32 1.012 -1.475 -2.929 1.00 0.00 S ATOM 0 H CYS A 32 -0.089 -4.091 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 32 2.815 -3.983 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.855 -2.486 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.508 -2.049 -1.132 1.00 0.00 H new ATOM 446 N LYS A 33 3.181 -4.455 0.000 1.00 0.00 N ATOM 447 CA LYS A 33 3.510 -5.144 1.228 1.00 0.00 C ATOM 448 C LYS A 33 2.959 -4.381 2.430 1.00 0.00 C ATOM 449 O LYS A 33 3.336 -3.232 2.670 1.00 0.00 O ATOM 450 CB LYS A 33 5.016 -5.312 1.355 1.00 0.00 C ATOM 451 CG LYS A 33 5.433 -6.140 2.561 1.00 0.00 C ATOM 452 CD LYS A 33 6.624 -5.518 3.281 1.00 0.00 C ATOM 453 CE LYS A 33 6.284 -4.151 3.848 1.00 0.00 C ATOM 454 NZ LYS A 33 6.032 -4.206 5.315 1.00 0.00 N ATOM 0 H LYS A 33 3.849 -3.742 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 33 3.051 -6.132 1.203 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.399 -5.784 0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.479 -4.328 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.594 -6.227 3.251 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.688 -7.150 2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.947 -6.177 4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.461 -5.427 2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.102 -3.460 3.646 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.402 -3.757 3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.302 -3.300 5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.022 -4.385 5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.596 -4.972 5.736 1.00 0.00 H new ATOM 468 N ILE A 34 2.077 -5.023 3.182 1.00 0.00 N ATOM 469 CA ILE A 34 1.481 -4.408 4.359 1.00 0.00 C ATOM 470 C ILE A 34 2.546 -4.037 5.386 1.00 0.00 C ATOM 471 O ILE A 34 3.242 -4.908 5.909 1.00 0.00 O ATOM 472 CB ILE A 34 0.440 -5.335 5.016 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.478 -5.859 3.976 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.198 -4.613 6.139 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.151 -4.759 3.184 1.00 0.00 C ATOM 0 H ILE A 34 1.757 -5.974 2.997 1.00 0.00 H new ATOM 0 HA ILE A 34 0.979 -3.501 4.021 1.00 0.00 H new ATOM 0 HB ILE A 34 0.892 -6.222 5.460 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.080 -6.502 3.295 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.240 -6.479 4.448 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.938 -5.258 6.613 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.561 -4.333 6.870 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.688 -3.715 5.763 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.811 -5.200 2.437 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.734 -4.130 3.857 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.394 -4.153 2.686 1.00 0.00 H new ATOM 487 N ILE A 35 2.657 -2.744 5.674 1.00 0.00 N ATOM 488 CA ILE A 35 3.638 -2.259 6.638 1.00 0.00 C ATOM 489 C ILE A 35 3.442 -2.919 8.000 1.00 0.00 C ATOM 490 O ILE A 35 2.320 -3.237 8.391 1.00 0.00 O ATOM 491 CB ILE A 35 3.548 -0.755 6.811 1.00 0.00 C ATOM 492 CG1 ILE A 35 3.454 -0.071 5.450 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.750 -0.257 7.588 1.00 0.00 C ATOM 494 CD1 ILE A 35 4.491 -0.528 4.451 1.00 0.00 C ATOM 0 H ILE A 35 2.081 -2.014 5.254 1.00 0.00 H new ATOM 0 HA ILE A 35 4.621 -2.518 6.243 1.00 0.00 H new ATOM 0 HB ILE A 35 2.647 -0.510 7.373 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.462 -0.250 5.034 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.551 1.006 5.590 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.682 0.824 7.710 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.772 -0.732 8.569 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.662 -0.504 7.045 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.352 0.008 3.512 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.488 -0.323 4.842 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.382 -1.599 4.277 1.00 0.00 H new ATOM 506 N SER A 36 4.546 -3.128 8.710 1.00 0.00 N ATOM 507 CA SER A 36 4.497 -3.754 10.030 1.00 0.00 C ATOM 508 C SER A 36 5.082 -2.829 11.094 1.00 0.00 C ATOM 509 O SER A 36 5.678 -3.283 12.066 1.00 0.00 O ATOM 510 CB SER A 36 5.262 -5.079 10.016 1.00 0.00 C ATOM 511 OG SER A 36 4.650 -6.033 10.862 1.00 0.00 O ATOM 0 H SER A 36 5.483 -2.875 8.397 1.00 0.00 H new ATOM 0 HA SER A 36 3.452 -3.946 10.275 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.305 -5.466 8.998 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.290 -4.911 10.337 1.00 0.00 H new ATOM 0 HG SER A 36 5.159 -6.870 10.833 1.00 0.00 H new ATOM 517 N ALA A 37 4.897 -1.545 10.894 1.00 0.00 N ATOM 518 CA ALA A 37 5.396 -0.574 11.830 1.00 0.00 C ATOM 519 C ALA A 37 4.990 0.797 11.396 1.00 0.00 C ATOM 520 O ALA A 37 4.106 0.963 10.554 1.00 0.00 O ATOM 521 CB ALA A 37 6.908 -0.679 11.960 1.00 0.00 C ATOM 0 H ALA A 37 4.405 -1.152 10.092 1.00 0.00 H new ATOM 0 HA ALA A 37 4.966 -0.773 12.812 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.264 0.065 12.673 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.175 -1.676 12.311 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.370 -0.501 10.989 1.00 0.00 H new ATOM 527 N SER A 38 5.648 1.801 11.967 1.00 0.00 N ATOM 528 CA SER A 38 5.355 3.189 11.636 1.00 0.00 C ATOM 529 C SER A 38 6.172 3.660 10.437 1.00 0.00 C ATOM 530 O SER A 38 6.175 4.842 10.104 1.00 0.00 O ATOM 531 CB SER A 38 5.620 4.092 12.838 1.00 0.00 C ATOM 532 OG SER A 38 5.397 3.402 14.054 1.00 0.00 O ATOM 0 H SER A 38 6.386 1.679 12.660 1.00 0.00 H new ATOM 0 HA SER A 38 4.299 3.250 11.371 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.648 4.454 12.805 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.972 4.967 12.789 1.00 0.00 H new ATOM 0 HG SER A 38 5.575 4.002 14.808 1.00 0.00 H new ATOM 538 N THR A 39 6.861 2.724 9.784 1.00 0.00 N ATOM 539 CA THR A 39 7.679 3.045 8.627 1.00 0.00 C ATOM 540 C THR A 39 7.707 1.873 7.652 1.00 0.00 C ATOM 541 O THR A 39 7.236 0.784 7.968 1.00 0.00 O ATOM 542 CB THR A 39 9.099 3.379 9.079 1.00 0.00 C ATOM 543 OG1 THR A 39 9.080 4.184 10.243 1.00 0.00 O ATOM 544 CG2 THR A 39 9.908 4.108 8.027 1.00 0.00 C ATOM 0 H THR A 39 6.865 1.737 10.042 1.00 0.00 H new ATOM 0 HA THR A 39 7.248 3.908 8.120 1.00 0.00 H new ATOM 0 HB THR A 39 9.572 2.417 9.274 1.00 0.00 H new ATOM 0 HG1 THR A 39 9.999 4.385 10.517 1.00 0.00 H new ATOM 0 HG21 THR A 39 10.906 4.314 8.414 1.00 0.00 H new ATOM 0 HG22 THR A 39 9.986 3.488 7.134 1.00 0.00 H new ATOM 0 HG23 THR A 39 9.415 5.047 7.775 1.00 0.00 H new ATOM 552 N CYS A 40 8.263 2.107 6.473 1.00 0.00 N ATOM 553 CA CYS A 40 8.352 1.073 5.450 1.00 0.00 C ATOM 554 C CYS A 40 9.679 0.316 5.560 1.00 0.00 C ATOM 555 O CYS A 40 10.745 0.928 5.625 1.00 0.00 O ATOM 556 CB CYS A 40 8.209 1.684 4.055 1.00 0.00 C ATOM 557 SG CYS A 40 6.909 0.917 3.035 1.00 0.00 S ATOM 0 H CYS A 40 8.661 3.006 6.199 1.00 0.00 H new ATOM 0 HA CYS A 40 7.536 0.368 5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.995 2.748 4.157 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.162 1.599 3.533 1.00 0.00 H new ATOM 562 N PRO A 41 9.632 -0.976 5.576 1.00 0.00 N ATOM 563 CA PRO A 41 10.834 -1.781 5.676 1.00 0.00 C ATOM 564 C PRO A 41 11.646 -1.781 4.381 1.00 0.00 C ATOM 565 O PRO A 41 11.444 -0.956 3.507 1.00 0.00 O ATOM 566 CB PRO A 41 10.283 -3.170 5.964 1.00 0.00 C ATOM 567 CG PRO A 41 8.924 -3.168 5.356 1.00 0.00 C ATOM 568 CD PRO A 41 8.407 -1.768 5.512 1.00 0.00 C ATOM 0 HA PRO A 41 11.522 -1.408 6.434 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.912 -3.945 5.526 1.00 0.00 H new ATOM 0 HB3 PRO A 41 10.238 -3.364 7.036 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.966 -3.454 4.305 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.271 -3.884 5.856 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.778 -1.473 4.672 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.806 -1.657 6.415 1.00 0.00 H new ATOM 576 N SER A 42 12.561 -2.733 4.262 1.00 0.00 N ATOM 577 CA SER A 42 13.398 -2.858 3.089 1.00 0.00 C ATOM 578 C SER A 42 12.656 -3.560 1.955 1.00 0.00 C ATOM 579 O SER A 42 13.211 -4.424 1.278 1.00 0.00 O ATOM 580 CB SER A 42 14.645 -3.644 3.473 1.00 0.00 C ATOM 581 OG SER A 42 14.525 -4.194 4.777 1.00 0.00 O ATOM 0 H SER A 42 12.740 -3.437 4.978 1.00 0.00 H new ATOM 0 HA SER A 42 13.673 -1.865 2.732 1.00 0.00 H new ATOM 0 HB2 SER A 42 14.810 -4.444 2.752 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.517 -2.991 3.430 1.00 0.00 H new ATOM 0 HG SER A 42 15.338 -4.695 4.997 1.00 0.00 H new ATOM 587 N ASP A 43 11.403 -3.171 1.750 1.00 0.00 N ATOM 588 CA ASP A 43 10.580 -3.756 0.706 1.00 0.00 C ATOM 589 C ASP A 43 10.103 -2.685 -0.229 1.00 0.00 C ATOM 590 O ASP A 43 8.911 -2.556 -0.466 1.00 0.00 O ATOM 591 CB ASP A 43 9.379 -4.484 1.315 1.00 0.00 C ATOM 592 CG ASP A 43 9.676 -5.938 1.608 1.00 0.00 C ATOM 593 OD1 ASP A 43 10.336 -6.210 2.636 1.00 0.00 O ATOM 594 OD2 ASP A 43 9.242 -6.807 0.820 1.00 0.00 O ATOM 0 H ASP A 43 10.936 -2.449 2.298 1.00 0.00 H new ATOM 0 HA ASP A 43 11.182 -4.476 0.152 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.083 -3.983 2.237 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.533 -4.419 0.631 1.00 0.00 H new ATOM 599 N TYR A 44 11.064 -1.922 -0.712 1.00 0.00 N ATOM 600 CA TYR A 44 10.758 -0.863 -1.665 1.00 0.00 C ATOM 601 C TYR A 44 9.608 -0.016 -1.163 1.00 0.00 C ATOM 602 O TYR A 44 8.437 -0.330 -1.367 1.00 0.00 O ATOM 603 CB TYR A 44 10.423 -1.412 -3.053 1.00 0.00 C ATOM 604 CG TYR A 44 10.002 -2.868 -3.051 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.951 -3.882 -3.021 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.667 -3.228 -3.089 1.00 0.00 C ATOM 607 CE1 TYR A 44 10.577 -5.208 -3.026 1.00 0.00 C ATOM 608 CE2 TYR A 44 8.280 -4.555 -3.093 1.00 0.00 C ATOM 609 CZ TYR A 44 9.236 -5.540 -3.060 1.00 0.00 C ATOM 610 OH TYR A 44 8.861 -6.865 -3.068 1.00 0.00 O ATOM 0 H TYR A 44 12.050 -2.010 -0.468 1.00 0.00 H new ATOM 0 HA TYR A 44 11.654 -0.249 -1.756 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.622 -0.813 -3.487 1.00 0.00 H new ATOM 0 HB3 TYR A 44 11.293 -1.296 -3.699 1.00 0.00 H new ATOM 0 HD1 TYR A 44 12.000 -3.627 -2.993 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.912 -2.457 -3.116 1.00 0.00 H new ATOM 0 HE1 TYR A 44 11.328 -5.984 -3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 44 7.232 -4.815 -3.122 1.00 0.00 H new ATOM 0 HH TYR A 44 7.883 -6.928 -3.092 1.00 0.00 H new ATOM 620 N PRO A 45 9.927 1.069 -0.497 1.00 0.00 N ATOM 621 CA PRO A 45 8.916 1.990 -0.013 1.00 0.00 C ATOM 622 C PRO A 45 8.261 2.828 -1.055 1.00 0.00 C ATOM 623 O PRO A 45 8.330 4.058 -1.035 1.00 0.00 O ATOM 624 CB PRO A 45 9.721 2.885 0.898 1.00 0.00 C ATOM 625 CG PRO A 45 11.093 2.893 0.321 1.00 0.00 C ATOM 626 CD PRO A 45 11.298 1.528 -0.226 1.00 0.00 C ATOM 0 HA PRO A 45 8.087 1.444 0.438 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.302 3.891 0.933 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.725 2.506 1.920 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.186 3.647 -0.460 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.838 3.128 1.081 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.905 1.543 -1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.807 0.880 0.488 1.00 0.00 H new ATOM 634 N LYS A 46 7.616 2.162 -2.008 1.00 0.00 N ATOM 635 CA LYS A 46 6.943 2.849 -3.104 1.00 0.00 C ATOM 636 C LYS A 46 5.485 2.408 -3.203 1.00 0.00 C ATOM 637 O LYS A 46 4.871 2.635 -4.265 1.00 0.00 O ATOM 638 CB LYS A 46 7.666 2.584 -4.423 1.00 0.00 C ATOM 639 CG LYS A 46 7.990 3.849 -5.203 1.00 0.00 C ATOM 640 CD LYS A 46 9.369 4.379 -4.851 1.00 0.00 C ATOM 641 CE LYS A 46 10.453 3.726 -5.696 1.00 0.00 C ATOM 642 NZ LYS A 46 11.678 4.570 -5.775 1.00 0.00 N ATOM 643 OXT LYS A 46 4.968 1.842 -2.217 1.00 0.00 O ATOM 0 H LYS A 46 7.545 1.145 -2.043 1.00 0.00 H new ATOM 0 HA LYS A 46 6.966 3.920 -2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.592 2.046 -4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.049 1.933 -5.042 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.940 3.642 -6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.240 4.611 -4.991 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.393 5.459 -4.999 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.571 4.197 -3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.708 2.755 -5.272 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.071 3.545 -6.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.393 4.091 -6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.440 5.488 -6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.057 4.721 -4.819 1.00 0.00 H new