USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 397 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 ASN :FLIP amide:sc= -0.172 F(o=-2.4,f=0.93) USER MOD Set 1.2: A 10 SER OG : rot 91:sc= 0.624 USER MOD Set 1.3: A 43 THR OG1 : rot -136:sc= 0.473 USER MOD Single : A 1 SER N :NH3+ 144:sc= 0.0168 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.012 USER MOD Single : A 3 MET CE :methyl -155:sc= -0.436 (180deg=-1.39!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -90:sc= 1.04 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc=-0.00127 X(o=-0.0013,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -131:sc= -0.812 (180deg=-2.96!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 168:sc= 0.0356 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -149:sc= 1.31 (180deg=0.455) USER MOD Single : A 39 MET CE :methyl 141:sc= -0.146 (180deg=-0.642) USER MOD Single : A 44 THR OG1 : rot 116:sc= 0.0987 USER MOD Single : A 46 ASN : amide:sc= -0.203 K(o=-0.2,f=-6.9!) USER MOD Single : A 47 TYR OH : rot 33:sc= 1.76 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -1.07 X(o=-1.1,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 15.978 4.824 8.338 1.00 0.00 N ATOM 2 CA SER A 1 15.280 3.634 7.801 1.00 0.00 C ATOM 3 C SER A 1 14.506 3.978 6.530 1.00 0.00 C ATOM 4 O SER A 1 13.878 5.038 6.436 1.00 0.00 O ATOM 5 CB SER A 1 14.330 3.115 8.879 1.00 0.00 C ATOM 6 OG SER A 1 15.041 2.779 10.063 1.00 0.00 O ATOM 0 H1 SER A 1 15.965 4.795 9.377 1.00 0.00 H new ATOM 0 H2 SER A 1 16.963 4.829 8.004 1.00 0.00 H new ATOM 0 H3 SER A 1 15.497 5.686 8.010 1.00 0.00 H new ATOM 0 HA SER A 1 16.010 2.868 7.539 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.580 3.873 9.103 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.797 2.239 8.509 1.00 0.00 H new ATOM 0 HG SER A 1 14.413 2.451 10.740 1.00 0.00 H new ATOM 12 N TRP A 2 14.551 3.077 5.551 1.00 0.00 N ATOM 13 CA TRP A 2 13.853 3.284 4.284 1.00 0.00 C ATOM 14 C TRP A 2 12.486 2.619 4.293 1.00 0.00 C ATOM 15 O TRP A 2 12.380 1.397 4.167 1.00 0.00 O ATOM 16 CB TRP A 2 14.657 2.717 3.110 1.00 0.00 C ATOM 17 CG TRP A 2 15.947 3.423 2.844 1.00 0.00 C ATOM 18 CD1 TRP A 2 16.125 4.750 2.581 1.00 0.00 C ATOM 19 CD2 TRP A 2 17.242 2.825 2.791 1.00 0.00 C ATOM 20 NE1 TRP A 2 17.455 5.013 2.370 1.00 0.00 N ATOM 21 CE2 TRP A 2 18.162 3.846 2.495 1.00 0.00 C ATOM 22 CE3 TRP A 2 17.711 1.522 2.969 1.00 0.00 C ATOM 23 CZ2 TRP A 2 19.525 3.603 2.373 1.00 0.00 C ATOM 24 CZ3 TRP A 2 19.064 1.281 2.850 1.00 0.00 C ATOM 25 CH2 TRP A 2 19.959 2.318 2.553 1.00 0.00 C ATOM 0 H TRP A 2 15.063 2.197 5.611 1.00 0.00 H new ATOM 0 HA TRP A 2 13.736 4.361 4.163 1.00 0.00 H new ATOM 0 HB2 TRP A 2 14.866 1.665 3.304 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.042 2.759 2.211 1.00 0.00 H new ATOM 0 HD1 TRP A 2 15.335 5.485 2.544 1.00 0.00 H new ATOM 0 HE1 TRP A 2 17.852 5.928 2.155 1.00 0.00 H new ATOM 0 HE3 TRP A 2 17.027 0.718 3.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 20.217 4.400 2.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 19.439 0.278 2.988 1.00 0.00 H new ATOM 0 HH2 TRP A 2 21.013 2.098 2.464 1.00 0.00 H new ATOM 36 N MET A 3 11.438 3.421 4.405 1.00 0.00 N ATOM 37 CA MET A 3 10.083 2.896 4.391 1.00 0.00 C ATOM 38 C MET A 3 9.546 2.900 2.962 1.00 0.00 C ATOM 39 O MET A 3 8.363 3.147 2.718 1.00 0.00 O ATOM 40 CB MET A 3 9.178 3.707 5.328 1.00 0.00 C ATOM 41 CG MET A 3 9.080 5.190 5.001 1.00 0.00 C ATOM 42 SD MET A 3 7.851 6.032 6.014 1.00 0.00 S ATOM 43 CE MET A 3 6.391 5.055 5.665 1.00 0.00 C ATOM 0 H MET A 3 11.500 4.434 4.506 1.00 0.00 H new ATOM 0 HA MET A 3 10.094 1.869 4.755 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.176 3.278 5.303 1.00 0.00 H new ATOM 0 HB3 MET A 3 9.546 3.599 6.348 1.00 0.00 H new ATOM 0 HG2 MET A 3 10.053 5.658 5.150 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.825 5.312 3.948 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.500 5.661 5.830 1.00 0.00 H new ATOM 0 HE2 MET A 3 6.416 4.721 4.628 1.00 0.00 H new ATOM 0 HE3 MET A 3 6.367 4.188 6.325 1.00 0.00 H new ATOM 53 N SER A 4 10.439 2.621 2.029 1.00 0.00 N ATOM 54 CA SER A 4 10.102 2.586 0.617 1.00 0.00 C ATOM 55 C SER A 4 9.378 1.288 0.281 1.00 0.00 C ATOM 56 O SER A 4 9.409 0.329 1.059 1.00 0.00 O ATOM 57 CB SER A 4 11.368 2.720 -0.223 1.00 0.00 C ATOM 58 OG SER A 4 12.109 3.876 0.147 1.00 0.00 O ATOM 0 H SER A 4 11.417 2.413 2.229 1.00 0.00 H new ATOM 0 HA SER A 4 9.439 3.421 0.390 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.987 1.832 -0.097 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.103 2.777 -1.279 1.00 0.00 H new ATOM 0 HG SER A 4 12.916 3.938 -0.405 1.00 0.00 H new ATOM 64 N THR A 5 8.703 1.266 -0.856 1.00 0.00 N ATOM 65 CA THR A 5 7.946 0.101 -1.249 1.00 0.00 C ATOM 66 C THR A 5 8.591 -0.703 -2.373 1.00 0.00 C ATOM 67 O THR A 5 9.523 -0.262 -3.048 1.00 0.00 O ATOM 68 CB THR A 5 6.561 0.549 -1.697 1.00 0.00 C ATOM 69 OG1 THR A 5 6.649 1.466 -2.778 1.00 0.00 O ATOM 70 CG2 THR A 5 5.759 1.212 -0.603 1.00 0.00 C ATOM 0 H THR A 5 8.667 2.041 -1.518 1.00 0.00 H new ATOM 0 HA THR A 5 7.903 -0.556 -0.380 1.00 0.00 H new ATOM 0 HB THR A 5 6.051 -0.367 -1.995 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.695 2.380 -2.428 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.784 1.505 -0.993 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.624 0.514 0.223 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.289 2.096 -0.248 1.00 0.00 H new ATOM 78 N VAL A 6 8.007 -1.873 -2.583 1.00 0.00 N ATOM 79 CA VAL A 6 8.380 -2.799 -3.640 1.00 0.00 C ATOM 80 C VAL A 6 7.207 -2.828 -4.582 1.00 0.00 C ATOM 81 O VAL A 6 6.434 -1.873 -4.611 1.00 0.00 O ATOM 82 CB VAL A 6 8.613 -4.238 -3.109 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.781 -4.906 -3.812 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.808 -4.252 -1.603 1.00 0.00 C ATOM 0 H VAL A 6 7.238 -2.214 -2.006 1.00 0.00 H new ATOM 0 HA VAL A 6 9.310 -2.474 -4.105 1.00 0.00 H new ATOM 0 HB VAL A 6 7.714 -4.813 -3.333 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.917 -5.912 -3.416 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.579 -4.961 -4.882 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.688 -4.325 -3.644 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.969 -5.276 -1.266 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.675 -3.644 -1.343 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.921 -3.845 -1.117 1.00 0.00 H new ATOM 94 N GLY A 7 7.052 -3.941 -5.275 1.00 0.00 N ATOM 95 CA GLY A 7 5.919 -4.156 -6.175 1.00 0.00 C ATOM 96 C GLY A 7 5.357 -2.885 -6.776 1.00 0.00 C ATOM 97 O GLY A 7 6.082 -2.103 -7.389 1.00 0.00 O ATOM 0 H GLY A 7 7.704 -4.725 -5.234 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.230 -4.820 -6.982 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.127 -4.668 -5.629 1.00 0.00 H new ATOM 101 N GLY A 8 4.066 -2.676 -6.528 1.00 0.00 N ATOM 102 CA GLY A 8 3.359 -1.485 -6.971 1.00 0.00 C ATOM 103 C GLY A 8 3.715 -0.986 -8.354 1.00 0.00 C ATOM 104 O GLY A 8 3.984 -1.763 -9.273 1.00 0.00 O ATOM 0 H GLY A 8 3.482 -3.333 -6.011 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.289 -1.689 -6.943 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.550 -0.685 -6.256 1.00 0.00 H new ATOM 108 N ASN A 9 3.703 0.332 -8.482 1.00 0.00 N ATOM 109 CA ASN A 9 4.020 1.007 -9.733 1.00 0.00 C ATOM 110 C ASN A 9 4.539 2.410 -9.449 1.00 0.00 C ATOM 111 O ASN A 9 4.692 3.232 -10.352 1.00 0.00 O ATOM 112 CB ASN A 9 2.805 1.046 -10.680 1.00 0.00 C ATOM 113 CG ASN A 9 1.546 1.690 -10.117 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.625 2.223 -8.919 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.506 1.705 -10.773 1.00 0.00 N flip ATOM 0 H ASN A 9 3.472 0.967 -7.718 1.00 0.00 H new ATOM 0 HA ASN A 9 4.801 0.440 -10.239 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.091 1.582 -11.585 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.566 0.025 -10.976 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.482 1.281 -11.700 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.332 2.141 -10.390 1.00 0.00 H new ATOM 122 N SER A 10 4.802 2.669 -8.171 1.00 0.00 N ATOM 123 CA SER A 10 5.297 3.955 -7.721 1.00 0.00 C ATOM 124 C SER A 10 6.818 3.926 -7.576 1.00 0.00 C ATOM 125 O SER A 10 7.400 4.754 -6.868 1.00 0.00 O ATOM 126 CB SER A 10 4.651 4.279 -6.374 1.00 0.00 C ATOM 127 OG SER A 10 3.241 4.128 -6.439 1.00 0.00 O ATOM 0 H SER A 10 4.676 1.988 -7.422 1.00 0.00 H new ATOM 0 HA SER A 10 5.042 4.720 -8.455 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.056 3.622 -5.604 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.898 5.300 -6.084 1.00 0.00 H new ATOM 0 HG SER A 10 2.999 3.211 -6.193 1.00 0.00 H new ATOM 133 N GLY A 11 7.454 2.958 -8.234 1.00 0.00 N ATOM 134 CA GLY A 11 8.895 2.822 -8.155 1.00 0.00 C ATOM 135 C GLY A 11 9.346 2.352 -6.789 1.00 0.00 C ATOM 136 O GLY A 11 9.305 1.159 -6.486 1.00 0.00 O ATOM 0 H GLY A 11 6.992 2.264 -8.822 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.234 2.115 -8.912 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.363 3.780 -8.381 1.00 0.00 H new ATOM 140 N GLY A 12 9.768 3.293 -5.960 1.00 0.00 N ATOM 141 CA GLY A 12 10.214 2.965 -4.624 1.00 0.00 C ATOM 142 C GLY A 12 9.789 4.010 -3.619 1.00 0.00 C ATOM 143 O GLY A 12 10.528 4.317 -2.685 1.00 0.00 O ATOM 0 H GLY A 12 9.810 4.286 -6.191 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.810 1.995 -4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.300 2.873 -4.616 1.00 0.00 H new ATOM 147 N ALA A 13 8.594 4.561 -3.816 1.00 0.00 N ATOM 148 CA ALA A 13 8.061 5.587 -2.922 1.00 0.00 C ATOM 149 C ALA A 13 7.546 4.967 -1.628 1.00 0.00 C ATOM 150 O ALA A 13 7.079 3.833 -1.628 1.00 0.00 O ATOM 151 CB ALA A 13 6.948 6.367 -3.614 1.00 0.00 C ATOM 0 H ALA A 13 7.975 4.314 -4.588 1.00 0.00 H new ATOM 0 HA ALA A 13 8.870 6.274 -2.673 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.561 7.128 -2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.342 6.846 -4.510 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.144 5.685 -3.891 1.00 0.00 H new ATOM 157 N PRO A 14 7.619 5.709 -0.508 1.00 0.00 N ATOM 158 CA PRO A 14 7.156 5.231 0.803 1.00 0.00 C ATOM 159 C PRO A 14 5.636 5.117 0.886 1.00 0.00 C ATOM 160 O PRO A 14 4.915 5.784 0.144 1.00 0.00 O ATOM 161 CB PRO A 14 7.644 6.305 1.784 1.00 0.00 C ATOM 162 CG PRO A 14 8.580 7.173 1.007 1.00 0.00 C ATOM 163 CD PRO A 14 8.158 7.068 -0.430 1.00 0.00 C ATOM 0 HA PRO A 14 7.538 4.231 1.011 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.808 6.885 2.176 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.148 5.854 2.639 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.530 8.206 1.352 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.611 6.844 1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.409 7.816 -0.688 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.998 7.210 -1.110 1.00 0.00 H new ATOM 171 N CYS A 15 5.153 4.286 1.801 1.00 0.00 N ATOM 172 CA CYS A 15 3.715 4.114 1.977 1.00 0.00 C ATOM 173 C CYS A 15 3.158 5.271 2.801 1.00 0.00 C ATOM 174 O CYS A 15 3.736 5.634 3.825 1.00 0.00 O ATOM 175 CB CYS A 15 3.391 2.810 2.725 1.00 0.00 C ATOM 176 SG CYS A 15 4.587 1.455 2.487 1.00 0.00 S ATOM 0 H CYS A 15 5.729 3.725 2.428 1.00 0.00 H new ATOM 0 HA CYS A 15 3.266 4.083 0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.323 3.029 3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.407 2.464 2.408 1.00 0.00 H new ATOM 181 N VAL A 16 2.032 5.830 2.387 1.00 0.00 N ATOM 182 CA VAL A 16 1.417 6.919 3.137 1.00 0.00 C ATOM 183 C VAL A 16 0.269 6.384 3.987 1.00 0.00 C ATOM 184 O VAL A 16 -0.748 5.937 3.461 1.00 0.00 O ATOM 185 CB VAL A 16 0.895 8.046 2.223 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.299 9.180 3.049 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.008 8.575 1.337 1.00 0.00 C ATOM 0 H VAL A 16 1.528 5.553 1.545 1.00 0.00 H new ATOM 0 HA VAL A 16 2.193 7.344 3.774 1.00 0.00 H new ATOM 0 HB VAL A 16 0.112 7.630 1.589 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.063 9.964 2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.530 8.799 3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.063 9.589 3.710 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.619 9.369 0.700 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.812 8.969 1.959 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.393 7.767 0.715 1.00 0.00 H new ATOM 197 N PHE A 17 0.439 6.416 5.298 1.00 0.00 N ATOM 198 CA PHE A 17 -0.580 5.926 6.206 1.00 0.00 C ATOM 199 C PHE A 17 -1.261 7.066 6.942 1.00 0.00 C ATOM 200 O PHE A 17 -0.618 8.041 7.328 1.00 0.00 O ATOM 201 CB PHE A 17 0.034 4.972 7.219 1.00 0.00 C ATOM 202 CG PHE A 17 0.561 3.701 6.619 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.277 2.818 5.959 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.901 3.394 6.721 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.221 1.650 5.415 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.408 2.229 6.182 1.00 0.00 C ATOM 207 CZ PHE A 17 1.568 1.351 5.521 1.00 0.00 C ATOM 0 H PHE A 17 1.275 6.777 5.756 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.327 5.402 5.610 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.847 5.482 7.737 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.716 4.724 7.970 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.329 3.044 5.869 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.565 4.076 7.231 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.443 0.968 4.905 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.460 2.003 6.276 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.960 0.441 5.092 1.00 0.00 H new ATOM 217 N PRO A 18 -2.580 6.951 7.153 1.00 0.00 N ATOM 218 CA PRO A 18 -3.371 5.809 6.707 1.00 0.00 C ATOM 219 C PRO A 18 -3.870 5.984 5.277 1.00 0.00 C ATOM 220 O PRO A 18 -4.360 7.054 4.914 1.00 0.00 O ATOM 221 CB PRO A 18 -4.557 5.794 7.688 1.00 0.00 C ATOM 222 CG PRO A 18 -4.441 7.046 8.517 1.00 0.00 C ATOM 223 CD PRO A 18 -3.423 7.925 7.843 1.00 0.00 C ATOM 0 HA PRO A 18 -2.793 4.885 6.702 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.505 5.771 7.150 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.527 4.906 8.320 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.403 7.553 8.587 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.132 6.808 9.535 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.887 8.626 7.149 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.856 8.516 8.562 1.00 0.00 H new ATOM 231 N PHE A 19 -3.772 4.936 4.472 1.00 0.00 N ATOM 232 CA PHE A 19 -4.256 5.019 3.102 1.00 0.00 C ATOM 233 C PHE A 19 -5.582 4.300 2.998 1.00 0.00 C ATOM 234 O PHE A 19 -5.727 3.176 3.454 1.00 0.00 O ATOM 235 CB PHE A 19 -3.260 4.468 2.078 1.00 0.00 C ATOM 236 CG PHE A 19 -3.009 2.987 2.153 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.163 2.456 3.108 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.606 2.130 1.245 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.924 1.097 3.156 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.370 0.774 1.291 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.525 0.258 2.245 1.00 0.00 C ATOM 0 H PHE A 19 -3.371 4.036 4.736 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.381 6.075 2.861 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.623 4.707 1.078 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.310 4.987 2.205 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.685 3.109 3.823 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.266 2.530 0.490 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.265 0.692 3.909 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.848 0.117 0.579 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.333 -0.804 2.280 1.00 0.00 H new ATOM 251 N THR A 20 -6.562 4.962 2.438 1.00 0.00 N ATOM 252 CA THR A 20 -7.886 4.379 2.333 1.00 0.00 C ATOM 253 C THR A 20 -8.087 3.646 1.013 1.00 0.00 C ATOM 254 O THR A 20 -7.890 4.208 -0.067 1.00 0.00 O ATOM 255 CB THR A 20 -8.942 5.477 2.481 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.612 6.356 3.543 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.335 4.943 2.737 1.00 0.00 C ATOM 0 H THR A 20 -6.475 5.900 2.048 1.00 0.00 H new ATOM 0 HA THR A 20 -7.990 3.647 3.134 1.00 0.00 H new ATOM 0 HB THR A 20 -8.945 6.001 1.525 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.299 7.051 3.618 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.032 5.776 2.831 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.639 4.307 1.906 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.338 4.361 3.659 1.00 0.00 H new ATOM 265 N PHE A 21 -8.515 2.396 1.124 1.00 0.00 N ATOM 266 CA PHE A 21 -8.795 1.558 -0.032 1.00 0.00 C ATOM 267 C PHE A 21 -10.170 0.949 0.170 1.00 0.00 C ATOM 268 O PHE A 21 -10.516 0.585 1.290 1.00 0.00 O ATOM 269 CB PHE A 21 -7.759 0.451 -0.158 1.00 0.00 C ATOM 270 CG PHE A 21 -7.685 -0.216 -1.506 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.290 0.332 -2.627 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.005 -1.411 -1.643 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.211 -0.306 -3.851 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.919 -2.047 -2.864 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.523 -1.496 -3.971 1.00 0.00 C ATOM 0 H PHE A 21 -8.678 1.935 2.019 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.760 2.155 -0.943 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.779 0.866 0.077 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.972 -0.309 0.593 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.827 1.265 -2.543 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.533 -1.855 -0.779 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.689 0.129 -4.716 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.378 -2.977 -2.951 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.459 -1.992 -4.928 1.00 0.00 H new ATOM 285 N LEU A 22 -10.915 0.794 -0.918 1.00 0.00 N ATOM 286 CA LEU A 22 -12.235 0.215 -0.927 1.00 0.00 C ATOM 287 C LEU A 22 -13.090 0.660 0.266 1.00 0.00 C ATOM 288 O LEU A 22 -13.885 -0.115 0.799 1.00 0.00 O ATOM 289 CB LEU A 22 -12.048 -1.275 -0.975 1.00 0.00 C ATOM 290 CG LEU A 22 -11.316 -1.808 -2.210 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.261 -0.802 -3.347 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.964 -2.332 -1.811 1.00 0.00 C ATOM 0 H LEU A 22 -10.598 1.080 -1.844 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.793 0.562 -1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.497 -1.583 -0.086 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.028 -1.749 -0.923 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.891 -2.640 -2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.730 -1.238 -4.193 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.275 -0.540 -3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.739 0.095 -3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.446 -2.710 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.380 -1.528 -1.364 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.085 -3.138 -1.087 1.00 0.00 H new ATOM 304 N GLY A 23 -12.930 1.921 0.658 1.00 0.00 N ATOM 305 CA GLY A 23 -13.700 2.472 1.760 1.00 0.00 C ATOM 306 C GLY A 23 -13.073 2.275 3.138 1.00 0.00 C ATOM 307 O GLY A 23 -13.558 2.848 4.115 1.00 0.00 O ATOM 0 H GLY A 23 -12.276 2.575 0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.841 3.539 1.589 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.690 2.016 1.758 1.00 0.00 H new ATOM 311 N ASN A 24 -12.017 1.468 3.246 1.00 0.00 N ATOM 312 CA ASN A 24 -11.390 1.225 4.536 1.00 0.00 C ATOM 313 C ASN A 24 -10.042 1.919 4.649 1.00 0.00 C ATOM 314 O ASN A 24 -9.220 1.853 3.741 1.00 0.00 O ATOM 315 CB ASN A 24 -11.211 -0.271 4.736 1.00 0.00 C ATOM 316 CG ASN A 24 -12.532 -1.002 4.724 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.390 -0.775 5.582 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.711 -1.875 3.746 1.00 0.00 N ATOM 0 H ASN A 24 -11.585 0.978 2.462 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.041 1.634 5.309 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.569 -0.668 3.950 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.704 -0.453 5.684 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.587 -2.393 3.679 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.973 -2.030 3.059 1.00 0.00 H new ATOM 325 N LYS A 25 -9.820 2.571 5.779 1.00 0.00 N ATOM 326 CA LYS A 25 -8.591 3.268 6.049 1.00 0.00 C ATOM 327 C LYS A 25 -7.523 2.278 6.486 1.00 0.00 C ATOM 328 O LYS A 25 -7.709 1.560 7.469 1.00 0.00 O ATOM 329 CB LYS A 25 -8.872 4.269 7.149 1.00 0.00 C ATOM 330 CG LYS A 25 -9.909 5.321 6.765 1.00 0.00 C ATOM 331 CD LYS A 25 -10.376 6.162 7.956 1.00 0.00 C ATOM 332 CE LYS A 25 -9.238 6.924 8.626 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.431 6.058 9.530 1.00 0.00 N ATOM 0 H LYS A 25 -10.500 2.627 6.537 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.227 3.779 5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.218 3.736 8.035 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.942 4.769 7.421 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.487 5.979 6.006 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.771 4.827 6.316 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.133 6.871 7.620 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.852 5.511 8.689 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.589 7.350 7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.648 7.757 9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.314 6.530 10.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.918 5.149 9.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.496 5.890 9.106 1.00 0.00 H new ATOM 347 N TYR A 26 -6.419 2.216 5.761 1.00 0.00 N ATOM 348 CA TYR A 26 -5.372 1.281 6.092 1.00 0.00 C ATOM 349 C TYR A 26 -4.206 1.981 6.748 1.00 0.00 C ATOM 350 O TYR A 26 -3.473 2.748 6.126 1.00 0.00 O ATOM 351 CB TYR A 26 -4.917 0.525 4.851 1.00 0.00 C ATOM 352 CG TYR A 26 -6.025 -0.209 4.133 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.165 -0.629 4.802 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.919 -0.507 2.788 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.159 -1.315 4.147 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.908 -1.191 2.131 1.00 0.00 C ATOM 357 CZ TYR A 26 -8.025 -1.595 2.813 1.00 0.00 C ATOM 358 OH TYR A 26 -9.023 -2.260 2.151 1.00 0.00 O ATOM 0 H TYR A 26 -6.231 2.800 4.946 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.775 0.562 6.805 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.455 1.229 4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.147 -0.192 5.138 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.273 -0.413 5.855 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.040 -0.195 2.244 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.042 -1.632 4.682 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.807 -1.411 1.078 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.770 -2.378 1.211 1.00 0.00 H new ATOM 368 N GLU A 27 -4.057 1.704 8.015 1.00 0.00 N ATOM 369 CA GLU A 27 -3.003 2.281 8.823 1.00 0.00 C ATOM 370 C GLU A 27 -1.739 1.433 8.747 1.00 0.00 C ATOM 371 O GLU A 27 -0.638 1.887 9.078 1.00 0.00 O ATOM 372 CB GLU A 27 -3.502 2.408 10.252 1.00 0.00 C ATOM 373 CG GLU A 27 -4.850 3.116 10.354 1.00 0.00 C ATOM 374 CD GLU A 27 -5.352 3.243 11.772 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.716 3.956 12.567 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.390 2.629 12.089 1.00 0.00 O ATOM 0 H GLU A 27 -4.667 1.066 8.526 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.745 3.270 8.445 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.586 1.414 10.691 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.765 2.955 10.841 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.764 4.110 9.916 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.585 2.570 9.763 1.00 0.00 H new ATOM 383 N SER A 28 -1.907 0.208 8.285 1.00 0.00 N ATOM 384 CA SER A 28 -0.816 -0.723 8.115 1.00 0.00 C ATOM 385 C SER A 28 -0.889 -1.285 6.706 1.00 0.00 C ATOM 386 O SER A 28 -1.734 -0.857 5.917 1.00 0.00 O ATOM 387 CB SER A 28 -0.934 -1.834 9.155 1.00 0.00 C ATOM 388 OG SER A 28 -2.283 -2.247 9.306 1.00 0.00 O ATOM 0 H SER A 28 -2.816 -0.169 8.015 1.00 0.00 H new ATOM 0 HA SER A 28 0.145 -0.228 8.255 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.321 -2.684 8.856 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.548 -1.484 10.112 1.00 0.00 H new ATOM 0 HG SER A 28 -2.334 -2.960 9.976 1.00 0.00 H new ATOM 394 N CYS A 29 -0.030 -2.237 6.371 1.00 0.00 N ATOM 395 CA CYS A 29 -0.069 -2.820 5.043 1.00 0.00 C ATOM 396 C CYS A 29 -1.370 -3.576 4.841 1.00 0.00 C ATOM 397 O CYS A 29 -2.072 -3.914 5.795 1.00 0.00 O ATOM 398 CB CYS A 29 1.095 -3.776 4.805 1.00 0.00 C ATOM 399 SG CYS A 29 2.754 -3.021 4.886 1.00 0.00 S ATOM 0 H CYS A 29 0.688 -2.615 6.989 1.00 0.00 H new ATOM 0 HA CYS A 29 0.007 -1.998 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.042 -4.577 5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.971 -4.236 3.825 1.00 0.00 H new ATOM 404 N THR A 30 -1.668 -3.851 3.594 1.00 0.00 N ATOM 405 CA THR A 30 -2.868 -4.577 3.225 1.00 0.00 C ATOM 406 C THR A 30 -2.519 -5.565 2.125 1.00 0.00 C ATOM 407 O THR A 30 -1.365 -5.664 1.703 1.00 0.00 O ATOM 408 CB THR A 30 -3.956 -3.608 2.715 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.168 -4.295 2.466 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.567 -2.924 1.421 1.00 0.00 C ATOM 0 H THR A 30 -1.086 -3.579 2.802 1.00 0.00 H new ATOM 0 HA THR A 30 -3.253 -5.100 4.100 1.00 0.00 H new ATOM 0 HB THR A 30 -4.074 -2.864 3.503 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.889 -3.646 2.325 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.368 -2.254 1.108 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.653 -2.350 1.573 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.399 -3.675 0.649 1.00 0.00 H new ATOM 418 N SER A 31 -3.515 -6.254 1.636 1.00 0.00 N ATOM 419 CA SER A 31 -3.342 -7.191 0.556 1.00 0.00 C ATOM 420 C SER A 31 -4.553 -7.070 -0.362 1.00 0.00 C ATOM 421 O SER A 31 -4.859 -7.949 -1.168 1.00 0.00 O ATOM 422 CB SER A 31 -3.146 -8.598 1.121 1.00 0.00 C ATOM 423 OG SER A 31 -4.097 -8.880 2.131 1.00 0.00 O ATOM 0 H SER A 31 -4.474 -6.182 1.976 1.00 0.00 H new ATOM 0 HA SER A 31 -2.449 -6.975 -0.031 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.235 -9.331 0.319 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.140 -8.692 1.529 1.00 0.00 H new ATOM 0 HG SER A 31 -3.951 -9.786 2.474 1.00 0.00 H new ATOM 429 N ALA A 32 -5.229 -5.929 -0.197 1.00 0.00 N ATOM 430 CA ALA A 32 -6.428 -5.570 -0.946 1.00 0.00 C ATOM 431 C ALA A 32 -6.154 -5.388 -2.431 1.00 0.00 C ATOM 432 O ALA A 32 -5.093 -4.911 -2.818 1.00 0.00 O ATOM 433 CB ALA A 32 -7.004 -4.276 -0.360 1.00 0.00 C ATOM 0 H ALA A 32 -4.948 -5.216 0.477 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.142 -6.388 -0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.902 -3.995 -0.911 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.256 -4.432 0.689 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.265 -3.479 -0.441 1.00 0.00 H new ATOM 439 N GLY A 33 -7.127 -5.755 -3.255 1.00 0.00 N ATOM 440 CA GLY A 33 -6.995 -5.610 -4.698 1.00 0.00 C ATOM 441 C GLY A 33 -5.943 -6.513 -5.311 1.00 0.00 C ATOM 442 O GLY A 33 -5.658 -6.417 -6.509 1.00 0.00 O ATOM 0 H GLY A 33 -8.014 -6.154 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.957 -5.821 -5.164 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.749 -4.573 -4.928 1.00 0.00 H new ATOM 446 N ARG A 34 -5.354 -7.383 -4.509 1.00 0.00 N ATOM 447 CA ARG A 34 -4.328 -8.286 -5.005 1.00 0.00 C ATOM 448 C ARG A 34 -4.855 -9.714 -5.096 1.00 0.00 C ATOM 449 O ARG A 34 -5.171 -10.197 -6.185 1.00 0.00 O ATOM 450 CB ARG A 34 -3.113 -8.242 -4.094 1.00 0.00 C ATOM 451 CG ARG A 34 -2.248 -6.986 -4.206 1.00 0.00 C ATOM 452 CD ARG A 34 -0.785 -7.299 -3.888 1.00 0.00 C ATOM 453 NE ARG A 34 -0.591 -8.690 -3.615 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.793 -9.184 -2.437 1.00 0.00 C ATOM 455 NH1 ARG A 34 -0.998 -8.356 -1.430 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.778 -10.478 -2.271 1.00 0.00 N ATOM 0 H ARG A 34 -5.567 -7.484 -3.516 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.042 -7.961 -6.005 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.451 -8.338 -3.062 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.490 -9.111 -4.307 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.325 -6.575 -5.213 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.618 -6.223 -3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.158 -7.002 -4.728 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.465 -6.711 -3.028 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.286 -9.307 -4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.995 -7.349 -1.589 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.159 -8.724 -0.492 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.608 -11.092 -3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.936 -10.875 -1.345 1.00 0.00 H new ATOM 470 N SER A 35 -4.956 -10.362 -3.937 1.00 0.00 N ATOM 471 CA SER A 35 -5.471 -11.730 -3.815 1.00 0.00 C ATOM 472 C SER A 35 -4.494 -12.828 -4.263 1.00 0.00 C ATOM 473 O SER A 35 -4.938 -13.920 -4.619 1.00 0.00 O ATOM 474 CB SER A 35 -6.794 -11.879 -4.575 1.00 0.00 C ATOM 475 OG SER A 35 -7.754 -10.938 -4.123 1.00 0.00 O ATOM 0 H SER A 35 -4.681 -9.950 -3.045 1.00 0.00 H new ATOM 0 HA SER A 35 -5.623 -11.878 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.621 -11.742 -5.642 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.181 -12.889 -4.442 1.00 0.00 H new ATOM 0 HG SER A 35 -8.587 -11.054 -4.625 1.00 0.00 H new ATOM 481 N ASP A 36 -3.182 -12.590 -4.219 1.00 0.00 N ATOM 482 CA ASP A 36 -2.245 -13.634 -4.591 1.00 0.00 C ATOM 483 C ASP A 36 -1.445 -14.116 -3.385 1.00 0.00 C ATOM 484 O ASP A 36 -1.834 -15.080 -2.727 1.00 0.00 O ATOM 485 CB ASP A 36 -1.327 -13.235 -5.764 1.00 0.00 C ATOM 486 CG ASP A 36 -0.664 -11.882 -5.656 1.00 0.00 C ATOM 487 OD1 ASP A 36 -0.889 -11.182 -4.670 1.00 0.00 O ATOM 488 OD2 ASP A 36 0.101 -11.524 -6.572 1.00 0.00 O ATOM 0 H ASP A 36 -2.759 -11.706 -3.937 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.844 -14.470 -4.952 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.549 -13.992 -5.864 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.914 -13.258 -6.682 1.00 0.00 H new ATOM 493 N GLY A 37 -0.332 -13.470 -3.105 1.00 0.00 N ATOM 494 CA GLY A 37 0.489 -13.895 -1.988 1.00 0.00 C ATOM 495 C GLY A 37 1.115 -12.780 -1.152 1.00 0.00 C ATOM 496 O GLY A 37 1.119 -12.860 0.076 1.00 0.00 O ATOM 0 H GLY A 37 0.021 -12.665 -3.623 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.120 -14.516 -1.331 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.290 -14.527 -2.372 1.00 0.00 H new ATOM 500 N LYS A 38 1.681 -11.767 -1.809 1.00 0.00 N ATOM 501 CA LYS A 38 2.362 -10.654 -1.131 1.00 0.00 C ATOM 502 C LYS A 38 1.436 -9.792 -0.266 1.00 0.00 C ATOM 503 O LYS A 38 0.345 -10.199 0.127 1.00 0.00 O ATOM 504 CB LYS A 38 2.995 -9.753 -2.188 1.00 0.00 C ATOM 505 CG LYS A 38 3.717 -10.528 -3.288 1.00 0.00 C ATOM 506 CD LYS A 38 2.843 -10.785 -4.508 1.00 0.00 C ATOM 507 CE LYS A 38 3.601 -11.592 -5.548 1.00 0.00 C ATOM 508 NZ LYS A 38 2.819 -11.773 -6.804 1.00 0.00 N ATOM 0 H LYS A 38 1.682 -11.691 -2.826 1.00 0.00 H new ATOM 0 HA LYS A 38 3.100 -11.101 -0.465 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.220 -9.133 -2.639 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.702 -9.078 -1.705 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.604 -9.973 -3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.061 -11.482 -2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.942 -11.321 -4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.522 -9.836 -4.939 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.542 -11.092 -5.777 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.852 -12.569 -5.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.072 -12.681 -7.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.803 -11.766 -6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.036 -10.998 -7.463 1.00 0.00 H new ATOM 522 N MET A 39 1.893 -8.565 -0.017 1.00 0.00 N ATOM 523 CA MET A 39 1.171 -7.561 0.733 1.00 0.00 C ATOM 524 C MET A 39 1.742 -6.208 0.343 1.00 0.00 C ATOM 525 O MET A 39 2.931 -6.106 0.049 1.00 0.00 O ATOM 526 CB MET A 39 1.297 -7.764 2.233 1.00 0.00 C ATOM 527 CG MET A 39 0.477 -8.918 2.796 1.00 0.00 C ATOM 528 SD MET A 39 0.674 -9.112 4.579 1.00 0.00 S ATOM 529 CE MET A 39 0.034 -7.543 5.170 1.00 0.00 C ATOM 0 H MET A 39 2.803 -8.242 -0.345 1.00 0.00 H new ATOM 0 HA MET A 39 0.109 -7.630 0.498 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.346 -7.931 2.475 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.996 -6.845 2.736 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.576 -8.755 2.567 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.771 -9.843 2.300 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.544 -7.705 6.080 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.863 -6.868 5.382 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.607 -7.101 4.407 1.00 0.00 H new ATOM 539 N TRP A 40 0.911 -5.182 0.298 1.00 0.00 N ATOM 540 CA TRP A 40 1.384 -3.870 -0.116 1.00 0.00 C ATOM 541 C TRP A 40 0.878 -2.735 0.769 1.00 0.00 C ATOM 542 O TRP A 40 0.209 -2.946 1.781 1.00 0.00 O ATOM 543 CB TRP A 40 0.946 -3.602 -1.558 1.00 0.00 C ATOM 544 CG TRP A 40 -0.536 -3.636 -1.734 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.346 -4.732 -1.744 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.390 -2.508 -1.890 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.649 -4.346 -1.897 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.699 -2.985 -1.989 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.168 -1.139 -1.958 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.785 -2.142 -2.148 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.244 -0.302 -2.115 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.542 -0.806 -2.206 1.00 0.00 C ATOM 0 H TRP A 40 -0.079 -5.228 0.538 1.00 0.00 H new ATOM 0 HA TRP A 40 2.470 -3.890 -0.027 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.321 -2.627 -1.870 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.401 -4.344 -2.214 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.009 -5.753 -1.646 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.453 -4.973 -1.936 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.167 -0.740 -1.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.789 -2.532 -2.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.084 0.765 -2.169 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.369 -0.122 -2.325 1.00 0.00 H new ATOM 563 N CYS A 41 1.209 -1.529 0.338 1.00 0.00 N ATOM 564 CA CYS A 41 0.831 -0.290 0.999 1.00 0.00 C ATOM 565 C CYS A 41 0.771 0.806 -0.049 1.00 0.00 C ATOM 566 O CYS A 41 1.645 0.884 -0.914 1.00 0.00 O ATOM 567 CB CYS A 41 1.854 0.081 2.073 1.00 0.00 C ATOM 568 SG CYS A 41 3.577 0.003 1.478 1.00 0.00 S ATOM 0 H CYS A 41 1.764 -1.380 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.139 -0.413 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.645 1.089 2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.739 -0.591 2.923 1.00 0.00 H new ATOM 573 N ALA A 42 -0.246 1.645 -0.001 1.00 0.00 N ATOM 574 CA ALA A 42 -0.354 2.711 -0.979 1.00 0.00 C ATOM 575 C ALA A 42 0.670 3.779 -0.693 1.00 0.00 C ATOM 576 O ALA A 42 1.065 3.990 0.453 1.00 0.00 O ATOM 577 CB ALA A 42 -1.742 3.320 -1.000 1.00 0.00 C ATOM 0 H ALA A 42 -0.996 1.612 0.690 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.167 2.277 -1.961 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.780 4.114 -1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.473 2.551 -1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.973 3.733 -0.018 1.00 0.00 H new ATOM 583 N THR A 43 1.092 4.454 -1.736 1.00 0.00 N ATOM 584 CA THR A 43 2.067 5.511 -1.611 1.00 0.00 C ATOM 585 C THR A 43 1.356 6.857 -1.643 1.00 0.00 C ATOM 586 O THR A 43 1.963 7.905 -1.866 1.00 0.00 O ATOM 587 CB THR A 43 3.092 5.368 -2.731 1.00 0.00 C ATOM 588 OG1 THR A 43 2.482 5.537 -4.000 1.00 0.00 O ATOM 589 CG2 THR A 43 3.741 4.000 -2.723 1.00 0.00 C ATOM 0 H THR A 43 0.771 4.287 -2.690 1.00 0.00 H new ATOM 0 HA THR A 43 2.598 5.446 -0.661 1.00 0.00 H new ATOM 0 HB THR A 43 3.844 6.138 -2.558 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.818 4.854 -4.618 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.465 3.936 -3.535 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.249 3.844 -1.771 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.977 3.234 -2.857 1.00 0.00 H new ATOM 597 N THR A 44 0.052 6.797 -1.404 1.00 0.00 N ATOM 598 CA THR A 44 -0.798 7.974 -1.378 1.00 0.00 C ATOM 599 C THR A 44 -1.732 7.893 -0.172 1.00 0.00 C ATOM 600 O THR A 44 -2.065 6.795 0.277 1.00 0.00 O ATOM 601 CB THR A 44 -1.603 8.067 -2.679 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.410 6.913 -2.864 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.730 8.203 -3.907 1.00 0.00 C ATOM 0 H THR A 44 -0.445 5.925 -1.222 1.00 0.00 H new ATOM 0 HA THR A 44 -0.183 8.870 -1.292 1.00 0.00 H new ATOM 0 HB THR A 44 -2.214 8.963 -2.572 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.356 7.169 -2.847 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.359 8.264 -4.795 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.127 9.107 -3.826 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.075 7.336 -3.985 1.00 0.00 H new ATOM 611 N ALA A 45 -2.146 9.046 0.353 1.00 0.00 N ATOM 612 CA ALA A 45 -3.041 9.083 1.513 1.00 0.00 C ATOM 613 C ALA A 45 -4.363 8.393 1.201 1.00 0.00 C ATOM 614 O ALA A 45 -4.930 7.699 2.040 1.00 0.00 O ATOM 615 CB ALA A 45 -3.280 10.516 1.957 1.00 0.00 C ATOM 0 H ALA A 45 -1.878 9.964 -0.003 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.561 8.544 2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.947 10.523 2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.330 10.976 2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.735 11.078 1.142 1.00 0.00 H new ATOM 621 N ASN A 46 -4.838 8.572 -0.017 1.00 0.00 N ATOM 622 CA ASN A 46 -6.071 7.946 -0.450 1.00 0.00 C ATOM 623 C ASN A 46 -5.786 7.135 -1.702 1.00 0.00 C ATOM 624 O ASN A 46 -5.527 7.693 -2.769 1.00 0.00 O ATOM 625 CB ASN A 46 -7.160 8.989 -0.708 1.00 0.00 C ATOM 626 CG ASN A 46 -8.506 8.363 -0.989 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.713 7.728 -2.020 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.428 8.519 -0.054 1.00 0.00 N ATOM 0 H ASN A 46 -4.386 9.149 -0.726 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.441 7.289 0.337 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.242 9.646 0.158 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.869 9.612 -1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.352 8.104 -0.175 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.215 9.054 0.788 1.00 0.00 H new ATOM 635 N TYR A 47 -5.791 5.819 -1.562 1.00 0.00 N ATOM 636 CA TYR A 47 -5.494 4.938 -2.680 1.00 0.00 C ATOM 637 C TYR A 47 -6.652 4.857 -3.668 1.00 0.00 C ATOM 638 O TYR A 47 -6.436 4.687 -4.861 1.00 0.00 O ATOM 639 CB TYR A 47 -5.149 3.541 -2.179 1.00 0.00 C ATOM 640 CG TYR A 47 -4.647 2.639 -3.277 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.427 2.877 -3.891 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.400 1.566 -3.716 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.974 2.064 -4.910 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.950 0.748 -4.729 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.744 1.000 -5.324 1.00 0.00 C ATOM 646 OH TYR A 47 -3.312 0.189 -6.341 1.00 0.00 O ATOM 0 H TYR A 47 -5.997 5.338 -0.687 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.636 5.361 -3.203 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.390 3.616 -1.400 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.032 3.094 -1.722 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.822 3.711 -3.567 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.357 1.366 -3.257 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.022 2.261 -5.380 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.548 -0.091 -5.053 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.334 0.129 -6.319 1.00 0.00 H new ATOM 656 N ASP A 48 -7.872 4.969 -3.163 1.00 0.00 N ATOM 657 CA ASP A 48 -9.066 4.900 -4.004 1.00 0.00 C ATOM 658 C ASP A 48 -9.048 5.929 -5.134 1.00 0.00 C ATOM 659 O ASP A 48 -9.589 5.684 -6.213 1.00 0.00 O ATOM 660 CB ASP A 48 -10.322 5.102 -3.155 1.00 0.00 C ATOM 661 CG ASP A 48 -10.736 3.843 -2.432 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.136 2.783 -2.700 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.679 3.904 -1.620 1.00 0.00 O ATOM 0 H ASP A 48 -8.065 5.109 -2.171 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.074 3.909 -4.458 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.142 5.893 -2.427 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.139 5.436 -3.794 1.00 0.00 H new ATOM 668 N ASP A 49 -8.464 7.087 -4.868 1.00 0.00 N ATOM 669 CA ASP A 49 -8.408 8.166 -5.846 1.00 0.00 C ATOM 670 C ASP A 49 -7.109 8.181 -6.656 1.00 0.00 C ATOM 671 O ASP A 49 -7.143 8.174 -7.888 1.00 0.00 O ATOM 672 CB ASP A 49 -8.564 9.507 -5.137 1.00 0.00 C ATOM 673 CG ASP A 49 -9.961 9.749 -4.619 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.856 8.922 -4.890 1.00 0.00 O ATOM 675 OD2 ASP A 49 -10.168 10.773 -3.945 1.00 0.00 O ATOM 0 H ASP A 49 -8.019 7.306 -3.977 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.225 7.994 -6.547 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.862 9.554 -4.304 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.295 10.308 -5.826 1.00 0.00 H new ATOM 680 N ASP A 50 -5.970 8.261 -5.969 1.00 0.00 N ATOM 681 CA ASP A 50 -4.667 8.346 -6.643 1.00 0.00 C ATOM 682 C ASP A 50 -4.174 7.003 -7.185 1.00 0.00 C ATOM 683 O ASP A 50 -3.335 6.975 -8.087 1.00 0.00 O ATOM 684 CB ASP A 50 -3.615 8.924 -5.692 1.00 0.00 C ATOM 685 CG ASP A 50 -3.889 10.362 -5.292 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.934 10.913 -5.693 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.057 10.944 -4.568 1.00 0.00 O ATOM 0 H ASP A 50 -5.919 8.269 -4.950 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.812 9.005 -7.499 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.570 8.307 -4.794 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.636 8.867 -6.168 1.00 0.00 H new ATOM 692 N ARG A 51 -4.702 5.908 -6.645 1.00 0.00 N ATOM 693 CA ARG A 51 -4.350 4.548 -7.055 1.00 0.00 C ATOM 694 C ARG A 51 -2.868 4.320 -7.356 1.00 0.00 C ATOM 695 O ARG A 51 -2.512 3.746 -8.385 1.00 0.00 O ATOM 696 CB ARG A 51 -5.226 4.140 -8.216 1.00 0.00 C ATOM 697 CG ARG A 51 -6.683 4.161 -7.818 1.00 0.00 C ATOM 698 CD ARG A 51 -7.444 3.013 -8.416 1.00 0.00 C ATOM 699 NE ARG A 51 -7.764 3.248 -9.823 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.326 2.345 -10.625 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.565 1.114 -10.187 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.608 2.670 -11.877 1.00 0.00 N ATOM 0 H ARG A 51 -5.397 5.939 -5.899 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.537 3.907 -6.194 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.063 4.816 -9.056 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.950 3.141 -8.553 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.763 4.123 -6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.133 5.101 -8.138 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.856 2.100 -8.325 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.365 2.856 -7.855 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.543 4.163 -10.216 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.318 0.856 -9.232 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -8.996 0.427 -10.806 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.395 3.606 -12.221 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.038 1.984 -12.497 1.00 0.00 H new ATOM 716 N LYS A 52 -2.009 4.691 -6.416 1.00 0.00 N ATOM 717 CA LYS A 52 -0.583 4.443 -6.555 1.00 0.00 C ATOM 718 C LYS A 52 -0.130 3.621 -5.369 1.00 0.00 C ATOM 719 O LYS A 52 -0.301 4.020 -4.217 1.00 0.00 O ATOM 720 CB LYS A 52 0.223 5.735 -6.699 1.00 0.00 C ATOM 721 CG LYS A 52 0.130 6.327 -8.092 1.00 0.00 C ATOM 722 CD LYS A 52 1.054 7.516 -8.269 1.00 0.00 C ATOM 723 CE LYS A 52 1.060 7.995 -9.714 1.00 0.00 C ATOM 724 NZ LYS A 52 2.091 9.039 -9.957 1.00 0.00 N ATOM 0 H LYS A 52 -2.275 5.163 -5.552 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.402 3.890 -7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.135 6.465 -5.973 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.268 5.536 -6.462 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.379 5.562 -8.828 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.897 6.635 -8.287 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.736 8.328 -7.615 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.066 7.242 -7.969 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.241 7.147 -10.375 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.077 8.392 -9.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.058 9.334 -10.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.905 9.860 -9.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.033 8.654 -9.741 1.00 0.00 H new ATOM 738 N TRP A 53 0.356 2.427 -5.648 1.00 0.00 N ATOM 739 CA TRP A 53 0.725 1.501 -4.595 1.00 0.00 C ATOM 740 C TRP A 53 2.150 0.983 -4.693 1.00 0.00 C ATOM 741 O TRP A 53 2.864 1.202 -5.673 1.00 0.00 O ATOM 742 CB TRP A 53 -0.251 0.335 -4.625 1.00 0.00 C ATOM 743 CG TRP A 53 -0.189 -0.482 -5.871 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.511 -0.126 -7.153 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.244 -1.812 -5.923 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.301 -1.192 -7.996 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.170 -2.245 -7.255 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.696 -2.664 -4.946 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.538 -3.534 -7.630 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.062 -3.947 -5.303 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.985 -4.371 -6.641 1.00 0.00 C ATOM 0 H TRP A 53 0.504 2.076 -6.594 1.00 0.00 H new ATOM 0 HA TRP A 53 0.677 2.046 -3.652 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.054 -0.311 -3.770 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.264 0.720 -4.506 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.875 0.845 -7.456 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.467 -1.198 -9.002 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.764 -2.338 -3.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.474 -3.861 -8.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.411 -4.633 -4.545 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.284 -5.377 -6.895 1.00 0.00 H new ATOM 762 N GLY A 54 2.528 0.260 -3.648 1.00 0.00 N ATOM 763 CA GLY A 54 3.838 -0.343 -3.552 1.00 0.00 C ATOM 764 C GLY A 54 3.816 -1.492 -2.567 1.00 0.00 C ATOM 765 O GLY A 54 2.980 -1.518 -1.674 1.00 0.00 O ATOM 0 H GLY A 54 1.928 0.078 -2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.154 -0.701 -4.532 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.567 0.403 -3.235 1.00 0.00 H new ATOM 769 N PHE A 55 4.710 -2.448 -2.728 1.00 0.00 N ATOM 770 CA PHE A 55 4.752 -3.611 -1.850 1.00 0.00 C ATOM 771 C PHE A 55 5.449 -3.353 -0.521 1.00 0.00 C ATOM 772 O PHE A 55 6.310 -2.484 -0.401 1.00 0.00 O ATOM 773 CB PHE A 55 5.451 -4.781 -2.548 1.00 0.00 C ATOM 774 CG PHE A 55 4.520 -5.670 -3.302 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.212 -5.734 -2.914 1.00 0.00 C ATOM 776 CD2 PHE A 55 4.950 -6.463 -4.358 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.316 -6.562 -3.544 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.052 -7.298 -5.010 1.00 0.00 C ATOM 779 CZ PHE A 55 2.730 -7.348 -4.596 1.00 0.00 C ATOM 0 H PHE A 55 5.421 -2.446 -3.460 1.00 0.00 H new ATOM 0 HA PHE A 55 3.711 -3.850 -1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.200 -4.388 -3.235 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.981 -5.373 -1.802 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.875 -5.119 -2.093 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.983 -6.430 -4.672 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.288 -6.597 -3.215 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.383 -7.907 -5.838 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.029 -8.000 -5.096 1.00 0.00 H new ATOM 789 N CYS A 56 5.097 -4.180 0.456 1.00 0.00 N ATOM 790 CA CYS A 56 5.705 -4.134 1.775 1.00 0.00 C ATOM 791 C CYS A 56 6.784 -5.205 1.800 1.00 0.00 C ATOM 792 O CYS A 56 6.512 -6.363 1.479 1.00 0.00 O ATOM 793 CB CYS A 56 4.653 -4.364 2.878 1.00 0.00 C ATOM 794 SG CYS A 56 3.384 -3.055 2.952 1.00 0.00 S ATOM 0 H CYS A 56 4.382 -4.900 0.354 1.00 0.00 H new ATOM 0 HA CYS A 56 6.139 -3.153 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.165 -5.324 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.156 -4.427 3.843 1.00 0.00 H new ATOM 799 N PRO A 57 8.032 -4.839 2.120 1.00 0.00 N ATOM 800 CA PRO A 57 9.152 -5.781 2.111 1.00 0.00 C ATOM 801 C PRO A 57 9.203 -6.685 3.334 1.00 0.00 C ATOM 802 O PRO A 57 8.201 -6.869 4.029 1.00 0.00 O ATOM 803 CB PRO A 57 10.355 -4.851 2.063 1.00 0.00 C ATOM 804 CG PRO A 57 9.903 -3.736 2.907 1.00 0.00 C ATOM 805 CD PRO A 57 8.487 -3.477 2.466 1.00 0.00 C ATOM 0 HA PRO A 57 9.089 -6.485 1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 57 11.254 -5.324 2.457 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.583 -4.529 1.047 1.00 0.00 H new ATOM 0 HG2 PRO A 57 9.948 -3.996 3.965 1.00 0.00 H new ATOM 0 HG3 PRO A 57 10.529 -2.855 2.768 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.885 -3.033 3.259 1.00 0.00 H new ATOM 0 HD3 PRO A 57 8.440 -2.800 1.613 1.00 0.00 H new ATOM 813 N ASP A 58 10.397 -7.226 3.574 1.00 0.00 N ATOM 814 CA ASP A 58 10.681 -8.129 4.692 1.00 0.00 C ATOM 815 C ASP A 58 9.541 -9.131 4.913 1.00 0.00 C ATOM 816 O ASP A 58 8.926 -9.173 5.979 1.00 0.00 O ATOM 817 CB ASP A 58 10.965 -7.315 5.956 1.00 0.00 C ATOM 818 CG ASP A 58 11.418 -8.167 7.125 1.00 0.00 C ATOM 819 OD1 ASP A 58 12.425 -8.894 6.977 1.00 0.00 O ATOM 820 OD2 ASP A 58 10.787 -8.090 8.196 1.00 0.00 O ATOM 0 H ASP A 58 11.211 -7.046 2.986 1.00 0.00 H new ATOM 0 HA ASP A 58 11.568 -8.713 4.448 1.00 0.00 H new ATOM 0 HB2 ASP A 58 11.732 -6.572 5.737 1.00 0.00 H new ATOM 0 HB3 ASP A 58 10.065 -6.770 6.239 1.00 0.00 H new ATOM 825 N GLN A 59 9.263 -9.938 3.892 1.00 0.00 N ATOM 826 CA GLN A 59 8.201 -10.938 3.976 1.00 0.00 C ATOM 827 C GLN A 59 8.774 -12.348 3.941 1.00 0.00 C ATOM 828 O GLN A 59 8.065 -13.309 3.635 1.00 0.00 O ATOM 829 CB GLN A 59 7.183 -10.774 2.844 1.00 0.00 C ATOM 830 CG GLN A 59 6.296 -9.550 2.980 1.00 0.00 C ATOM 831 CD GLN A 59 5.060 -9.635 2.112 1.00 0.00 C ATOM 832 OE1 GLN A 59 5.145 -9.660 0.883 1.00 0.00 O ATOM 833 NE2 GLN A 59 3.903 -9.714 2.749 1.00 0.00 N ATOM 0 H GLN A 59 9.756 -9.920 2.999 1.00 0.00 H new ATOM 0 HA GLN A 59 7.692 -10.782 4.927 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.717 -10.719 1.895 1.00 0.00 H new ATOM 0 HB3 GLN A 59 6.553 -11.663 2.804 1.00 0.00 H new ATOM 0 HG2 GLN A 59 5.998 -9.435 4.022 1.00 0.00 H new ATOM 0 HG3 GLN A 59 6.865 -8.660 2.711 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.879 -9.689 3.768 1.00 0.00 H new ATOM 0 HE22 GLN A 59 3.035 -9.800 2.221 1.00 0.00 H new ATOM 842 N GLY A 60 10.055 -12.465 4.246 1.00 0.00 N ATOM 843 CA GLY A 60 10.698 -13.764 4.241 1.00 0.00 C ATOM 844 C GLY A 60 11.425 -14.037 5.535 1.00 0.00 C ATOM 845 O GLY A 60 11.151 -15.073 6.161 1.00 0.00 O ATOM 0 H GLY A 60 10.663 -11.685 4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 60 9.950 -14.539 4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 60 11.402 -13.817 3.411 1.00 0.00 H new TER 849 GLY A 60