USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 277 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 SER OG : rot 9:sc= 2.24 USER MOD Set 1.2: A 39 THR OG1 : rot 117:sc= 1.2 USER MOD Single : A 2 THR OG1 : rot 133:sc= 0.839 USER MOD Single : A 5 SER OG : rot 150:sc= -0.478 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 145:sc= 0.0471 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -44:sc= 0.643 USER MOD Single : A 26 TYR OH : rot -130:sc= 1.03 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -150:sc= 0.0783 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.183 -6.391 8.817 1.00 0.00 N ATOM 11 CA THR A 2 -0.715 -6.498 7.678 1.00 0.00 C ATOM 12 C THR A 2 0.070 -6.441 6.368 1.00 0.00 C ATOM 13 O THR A 2 -0.022 -5.471 5.612 1.00 0.00 O ATOM 14 CB THR A 2 -1.778 -5.383 7.709 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.159 -4.110 7.956 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.818 -5.659 8.782 1.00 0.00 C ATOM 0 HA THR A 2 -1.224 -7.460 7.740 1.00 0.00 H new ATOM 0 HB THR A 2 -2.272 -5.361 6.738 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.500 -3.451 7.316 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.558 -4.859 8.786 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.311 -6.609 8.575 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.332 -5.708 9.756 1.00 0.00 H new ATOM 24 N ALA A 3 0.851 -7.488 6.119 1.00 0.00 N ATOM 25 CA ALA A 3 1.693 -7.565 4.930 1.00 0.00 C ATOM 26 C ALA A 3 0.853 -7.537 3.661 1.00 0.00 C ATOM 27 O ALA A 3 -0.265 -8.053 3.625 1.00 0.00 O ATOM 28 CB ALA A 3 2.551 -8.819 4.967 1.00 0.00 C ATOM 0 H ALA A 3 0.918 -8.301 6.731 1.00 0.00 H new ATOM 0 HA ALA A 3 2.346 -6.692 4.924 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.173 -8.861 4.073 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.188 -8.798 5.851 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.908 -9.699 5.003 1.00 0.00 H new ATOM 34 N CYS A 4 1.395 -6.924 2.624 1.00 0.00 N ATOM 35 CA CYS A 4 0.685 -6.786 1.368 1.00 0.00 C ATOM 36 C CYS A 4 1.668 -6.742 0.204 1.00 0.00 C ATOM 37 O CYS A 4 2.870 -6.534 0.397 1.00 0.00 O ATOM 38 CB CYS A 4 -0.172 -5.518 1.401 1.00 0.00 C ATOM 39 SG CYS A 4 -1.203 -5.258 -0.073 1.00 0.00 S ATOM 0 H CYS A 4 2.328 -6.513 2.629 1.00 0.00 H new ATOM 0 HA CYS A 4 0.034 -7.649 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.819 -5.556 2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.484 -4.656 1.526 1.00 0.00 H new ATOM 44 N SER A 5 1.163 -6.953 -0.999 1.00 0.00 N ATOM 45 CA SER A 5 1.997 -6.975 -2.186 1.00 0.00 C ATOM 46 C SER A 5 1.231 -6.428 -3.385 1.00 0.00 C ATOM 47 O SER A 5 0.023 -6.630 -3.500 1.00 0.00 O ATOM 48 CB SER A 5 2.459 -8.406 -2.465 1.00 0.00 C ATOM 49 OG SER A 5 3.092 -8.967 -1.323 1.00 0.00 O ATOM 0 H SER A 5 0.172 -7.113 -1.179 1.00 0.00 H new ATOM 0 HA SER A 5 2.869 -6.343 -2.016 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.604 -9.019 -2.750 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.150 -8.411 -3.308 1.00 0.00 H new ATOM 0 HG SER A 5 2.951 -9.937 -1.314 1.00 0.00 H new ATOM 55 N CYS A 6 1.929 -5.718 -4.259 1.00 0.00 N ATOM 56 CA CYS A 6 1.333 -5.206 -5.483 1.00 0.00 C ATOM 57 C CYS A 6 2.414 -5.066 -6.549 1.00 0.00 C ATOM 58 O CYS A 6 3.421 -4.381 -6.337 1.00 0.00 O ATOM 59 CB CYS A 6 0.644 -3.857 -5.232 1.00 0.00 C ATOM 60 SG CYS A 6 -0.459 -3.313 -6.584 1.00 0.00 S ATOM 0 H CYS A 6 2.914 -5.483 -4.142 1.00 0.00 H new ATOM 0 HA CYS A 6 0.574 -5.907 -5.830 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.065 -3.924 -4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.408 -3.096 -5.074 1.00 0.00 H new ATOM 65 N GLY A 7 2.215 -5.729 -7.679 1.00 0.00 N ATOM 66 CA GLY A 7 3.221 -5.736 -8.723 1.00 0.00 C ATOM 67 C GLY A 7 4.530 -6.332 -8.240 1.00 0.00 C ATOM 68 O GLY A 7 4.565 -7.467 -7.759 1.00 0.00 O ATOM 0 H GLY A 7 1.373 -6.264 -7.892 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.855 -6.306 -9.577 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.392 -4.717 -9.070 1.00 0.00 H new ATOM 72 N ASN A 8 5.598 -5.557 -8.341 1.00 0.00 N ATOM 73 CA ASN A 8 6.912 -5.988 -7.869 1.00 0.00 C ATOM 74 C ASN A 8 7.169 -5.493 -6.452 1.00 0.00 C ATOM 75 O ASN A 8 8.130 -5.908 -5.803 1.00 0.00 O ATOM 76 CB ASN A 8 8.021 -5.469 -8.787 1.00 0.00 C ATOM 77 CG ASN A 8 8.162 -6.265 -10.069 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.192 -6.806 -10.600 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.382 -6.338 -10.582 1.00 0.00 N ATOM 0 H ASN A 8 5.584 -4.621 -8.747 1.00 0.00 H new ATOM 0 HA ASN A 8 6.919 -7.078 -7.878 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.819 -4.427 -9.035 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.968 -5.491 -8.248 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.542 -6.856 -11.446 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.161 -5.876 -10.113 1.00 0.00 H new ATOM 86 N SER A 9 6.302 -4.617 -5.969 1.00 0.00 N ATOM 87 CA SER A 9 6.518 -3.985 -4.681 1.00 0.00 C ATOM 88 C SER A 9 5.772 -4.720 -3.569 1.00 0.00 C ATOM 89 O SER A 9 4.626 -5.146 -3.745 1.00 0.00 O ATOM 90 CB SER A 9 6.095 -2.512 -4.745 1.00 0.00 C ATOM 91 OG SER A 9 4.774 -2.363 -5.251 1.00 0.00 O ATOM 0 H SER A 9 5.448 -4.330 -6.447 1.00 0.00 H new ATOM 0 HA SER A 9 7.581 -4.036 -4.446 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.154 -2.073 -3.749 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.791 -1.961 -5.378 1.00 0.00 H new ATOM 0 HG SER A 9 4.350 -3.244 -5.323 1.00 0.00 H new ATOM 97 N LYS A 10 6.430 -4.877 -2.428 1.00 0.00 N ATOM 98 CA LYS A 10 5.827 -5.525 -1.273 1.00 0.00 C ATOM 99 C LYS A 10 5.962 -4.643 -0.043 1.00 0.00 C ATOM 100 O LYS A 10 6.994 -4.005 0.161 1.00 0.00 O ATOM 101 CB LYS A 10 6.465 -6.892 -1.009 1.00 0.00 C ATOM 102 CG LYS A 10 6.087 -7.955 -2.026 1.00 0.00 C ATOM 103 CD LYS A 10 6.541 -9.333 -1.572 1.00 0.00 C ATOM 104 CE LYS A 10 5.984 -10.434 -2.465 1.00 0.00 C ATOM 105 NZ LYS A 10 6.540 -10.380 -3.843 1.00 0.00 N ATOM 0 H LYS A 10 7.388 -4.562 -2.278 1.00 0.00 H new ATOM 0 HA LYS A 10 4.770 -5.678 -1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.549 -6.780 -1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.172 -7.233 -0.016 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.007 -7.955 -2.173 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.540 -7.719 -2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.630 -9.377 -1.577 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.220 -9.501 -0.544 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.208 -11.405 -2.023 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.898 -10.347 -2.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.131 -11.148 -4.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.305 -9.465 -4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.574 -10.489 -3.805 1.00 0.00 H new ATOM 119 N GLY A 11 4.920 -4.602 0.767 1.00 0.00 N ATOM 120 CA GLY A 11 4.923 -3.743 1.929 1.00 0.00 C ATOM 121 C GLY A 11 3.795 -4.056 2.887 1.00 0.00 C ATOM 122 O GLY A 11 3.551 -5.220 3.210 1.00 0.00 O ATOM 0 H GLY A 11 4.069 -5.150 0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.875 -3.845 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.845 -2.704 1.608 1.00 0.00 H new ATOM 126 N ILE A 12 3.092 -3.017 3.316 1.00 0.00 N ATOM 127 CA ILE A 12 2.041 -3.145 4.321 1.00 0.00 C ATOM 128 C ILE A 12 0.788 -2.407 3.860 1.00 0.00 C ATOM 129 O ILE A 12 0.878 -1.304 3.316 1.00 0.00 O ATOM 130 CB ILE A 12 2.496 -2.560 5.686 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.758 -3.269 6.196 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.385 -2.650 6.724 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.595 -4.760 6.417 1.00 0.00 C ATOM 0 H ILE A 12 3.232 -2.064 2.980 1.00 0.00 H new ATOM 0 HA ILE A 12 1.827 -4.206 4.446 1.00 0.00 H new ATOM 0 HB ILE A 12 2.731 -1.507 5.528 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.565 -3.106 5.481 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.065 -2.807 7.134 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.735 -2.233 7.668 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.517 -2.088 6.378 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.107 -3.694 6.870 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.535 -5.179 6.777 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.813 -4.935 7.156 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.320 -5.239 5.477 1.00 0.00 H new ATOM 145 N TYR A 13 -0.380 -3.003 4.059 1.00 0.00 N ATOM 146 CA TYR A 13 -1.614 -2.328 3.693 1.00 0.00 C ATOM 147 C TYR A 13 -2.267 -1.726 4.932 1.00 0.00 C ATOM 148 O TYR A 13 -2.274 -2.328 6.009 1.00 0.00 O ATOM 149 CB TYR A 13 -2.585 -3.258 2.942 1.00 0.00 C ATOM 150 CG TYR A 13 -3.427 -4.172 3.809 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.955 -5.415 4.210 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.705 -3.792 4.209 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.731 -6.253 4.989 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.483 -4.626 4.985 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.994 -5.852 5.372 1.00 0.00 C ATOM 156 OH TYR A 13 -5.777 -6.683 6.138 1.00 0.00 O ATOM 0 H TYR A 13 -0.497 -3.932 4.463 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.363 -1.522 3.003 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.253 -2.643 2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.008 -3.873 2.252 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.967 -5.732 3.909 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.093 -2.830 3.907 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.351 -7.216 5.296 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.473 -4.317 5.288 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.315 -6.147 6.757 1.00 0.00 H new ATOM 166 N TRP A 14 -2.787 -0.526 4.768 1.00 0.00 N ATOM 167 CA TRP A 14 -3.394 0.215 5.853 1.00 0.00 C ATOM 168 C TRP A 14 -4.909 0.157 5.730 1.00 0.00 C ATOM 169 O TRP A 14 -5.445 0.125 4.621 1.00 0.00 O ATOM 170 CB TRP A 14 -2.918 1.672 5.822 1.00 0.00 C ATOM 171 CG TRP A 14 -1.434 1.839 6.007 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.440 1.308 5.233 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.780 2.608 7.023 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.787 1.683 5.719 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.606 2.483 6.815 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.233 3.387 8.095 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.542 3.108 7.636 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.301 4.006 8.909 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.072 3.863 8.675 1.00 0.00 C ATOM 0 H TRP A 14 -2.800 -0.036 3.873 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.097 -0.231 6.802 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.207 2.117 4.870 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.435 2.228 6.604 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.598 0.684 4.366 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.688 1.410 5.327 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.290 3.502 8.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.602 3.000 7.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.638 4.610 9.739 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.774 4.359 9.328 1.00 0.00 H new ATOM 190 N PHE A 15 -5.598 0.141 6.859 1.00 0.00 N ATOM 191 CA PHE A 15 -7.050 0.076 6.857 1.00 0.00 C ATOM 192 C PHE A 15 -7.640 1.450 6.575 1.00 0.00 C ATOM 193 O PHE A 15 -7.788 2.266 7.482 1.00 0.00 O ATOM 194 CB PHE A 15 -7.574 -0.458 8.191 1.00 0.00 C ATOM 195 CG PHE A 15 -7.169 -1.879 8.476 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.855 -2.936 7.900 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.105 -2.155 9.319 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.488 -4.243 8.161 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.733 -3.460 9.583 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.425 -4.505 9.003 1.00 0.00 C ATOM 0 H PHE A 15 -5.176 0.172 7.787 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.358 -0.610 6.068 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.212 0.182 8.996 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.662 -0.392 8.196 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.686 -2.737 7.240 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.560 -1.342 9.775 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.032 -5.058 7.707 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.902 -3.662 10.242 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.135 -5.525 9.207 1.00 0.00 H new ATOM 210 N TYR A 16 -7.948 1.691 5.303 1.00 0.00 N ATOM 211 CA TYR A 16 -8.556 2.942 4.853 1.00 0.00 C ATOM 212 C TYR A 16 -7.697 4.155 5.204 1.00 0.00 C ATOM 213 O TYR A 16 -8.014 4.906 6.152 1.00 0.00 O ATOM 214 CB TYR A 16 -9.966 3.099 5.429 1.00 0.00 C ATOM 215 CG TYR A 16 -10.956 2.094 4.885 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.481 2.235 3.606 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.369 1.008 5.647 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.390 1.325 3.103 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.277 0.093 5.149 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.783 0.256 3.878 1.00 0.00 C ATOM 221 OH TYR A 16 -13.690 -0.648 3.376 1.00 0.00 O ATOM 0 H TYR A 16 -7.782 1.021 4.552 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.624 2.893 3.766 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.920 3.001 6.514 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.327 4.105 5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.173 3.070 2.995 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.974 0.877 6.644 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.790 1.451 2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.589 -0.746 5.753 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.863 -1.344 4.044 1.00 0.00 H new ATOM 231 N ARG A 17 -6.613 4.344 4.434 1.00 0.00 N ATOM 232 CA ARG A 17 -5.732 5.488 4.615 1.00 0.00 C ATOM 233 C ARG A 17 -5.468 6.150 3.269 1.00 0.00 C ATOM 234 O ARG A 17 -4.444 5.903 2.637 1.00 0.00 O ATOM 235 CB ARG A 17 -4.416 5.058 5.273 1.00 0.00 C ATOM 236 CG ARG A 17 -4.589 4.509 6.680 1.00 0.00 C ATOM 237 CD ARG A 17 -4.967 5.598 7.674 1.00 0.00 C ATOM 238 NE ARG A 17 -3.835 6.462 8.003 1.00 0.00 N ATOM 239 CZ ARG A 17 -3.804 7.277 9.060 1.00 0.00 C ATOM 240 NH1 ARG A 17 -4.876 7.409 9.831 1.00 0.00 N ATOM 241 NH2 ARG A 17 -2.705 7.973 9.332 1.00 0.00 N ATOM 0 H ARG A 17 -6.333 3.714 3.682 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.218 6.208 5.274 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.940 4.299 4.652 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.740 5.912 5.306 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.360 3.738 6.676 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.662 4.032 7.000 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.774 6.202 7.259 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.348 5.139 8.586 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.021 6.441 7.389 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.726 6.887 9.617 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.850 8.032 10.638 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.884 7.885 8.733 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.682 8.595 10.140 1.00 0.00 H new ATOM 255 N PRO A 18 -6.398 7.016 2.827 1.00 0.00 N ATOM 256 CA PRO A 18 -6.360 7.644 1.494 1.00 0.00 C ATOM 257 C PRO A 18 -5.048 8.366 1.212 1.00 0.00 C ATOM 258 O PRO A 18 -4.659 8.542 0.039 1.00 0.00 O ATOM 259 CB PRO A 18 -7.513 8.651 1.541 1.00 0.00 C ATOM 260 CG PRO A 18 -8.438 8.118 2.576 1.00 0.00 C ATOM 261 CD PRO A 18 -7.570 7.458 3.604 1.00 0.00 C ATOM 0 HA PRO A 18 -6.447 6.900 0.702 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.158 9.648 1.803 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.007 8.733 0.573 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.029 8.918 3.020 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.140 7.406 2.143 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.289 8.151 4.397 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.077 6.618 4.079 1.00 0.00 H new ATOM 269 N SER A 19 -4.370 8.769 2.291 1.00 0.00 N ATOM 270 CA SER A 19 -3.109 9.469 2.181 1.00 0.00 C ATOM 271 C SER A 19 -1.983 8.528 2.589 1.00 0.00 C ATOM 272 O SER A 19 -1.653 8.417 3.769 1.00 0.00 O ATOM 273 CB SER A 19 -3.121 10.723 3.067 1.00 0.00 C ATOM 274 OG SER A 19 -1.989 11.544 2.826 1.00 0.00 O ATOM 0 H SER A 19 -4.684 8.617 3.249 1.00 0.00 H new ATOM 0 HA SER A 19 -2.952 9.788 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.031 11.293 2.879 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.140 10.428 4.116 1.00 0.00 H new ATOM 0 HG SER A 19 -2.029 12.334 3.405 1.00 0.00 H new ATOM 280 N CYS A 20 -1.430 7.817 1.614 1.00 0.00 N ATOM 281 CA CYS A 20 -0.358 6.870 1.878 1.00 0.00 C ATOM 282 C CYS A 20 0.913 7.614 2.273 1.00 0.00 C ATOM 283 O CYS A 20 1.468 8.374 1.477 1.00 0.00 O ATOM 284 CB CYS A 20 -0.104 5.995 0.647 1.00 0.00 C ATOM 285 SG CYS A 20 1.240 4.780 0.851 1.00 0.00 S ATOM 0 H CYS A 20 -1.707 7.879 0.634 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.656 6.224 2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.023 5.464 0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.131 6.640 -0.200 1.00 0.00 H new ATOM 290 N PRO A 21 1.382 7.403 3.515 1.00 0.00 N ATOM 291 CA PRO A 21 2.551 8.105 4.055 1.00 0.00 C ATOM 292 C PRO A 21 3.809 7.840 3.236 1.00 0.00 C ATOM 293 O PRO A 21 4.298 6.719 3.173 1.00 0.00 O ATOM 294 CB PRO A 21 2.702 7.533 5.472 1.00 0.00 C ATOM 295 CG PRO A 21 1.937 6.254 5.462 1.00 0.00 C ATOM 296 CD PRO A 21 0.815 6.452 4.485 1.00 0.00 C ATOM 0 HA PRO A 21 2.417 9.187 4.037 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.750 7.363 5.718 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.307 8.222 6.219 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.573 5.421 5.162 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.553 6.021 6.455 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.525 5.515 4.009 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.075 6.853 4.969 1.00 0.00 H new ATOM 304 N THR A 22 4.344 8.882 2.626 1.00 0.00 N ATOM 305 CA THR A 22 5.508 8.748 1.762 1.00 0.00 C ATOM 306 C THR A 22 6.797 8.799 2.591 1.00 0.00 C ATOM 307 O THR A 22 7.879 9.095 2.078 1.00 0.00 O ATOM 308 CB THR A 22 5.516 9.853 0.678 1.00 0.00 C ATOM 309 OG1 THR A 22 6.565 9.619 -0.270 1.00 0.00 O ATOM 310 CG2 THR A 22 5.679 11.237 1.297 1.00 0.00 C ATOM 0 H THR A 22 3.991 9.835 2.712 1.00 0.00 H new ATOM 0 HA THR A 22 5.455 7.781 1.262 1.00 0.00 H new ATOM 0 HB THR A 22 4.555 9.818 0.165 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.387 9.375 0.205 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.681 11.990 0.509 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.852 11.429 1.981 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.621 11.282 1.844 1.00 0.00 H new ATOM 318 N ASP A 23 6.672 8.458 3.868 1.00 0.00 N ATOM 319 CA ASP A 23 7.775 8.573 4.815 1.00 0.00 C ATOM 320 C ASP A 23 8.766 7.423 4.676 1.00 0.00 C ATOM 321 O ASP A 23 9.939 7.571 5.014 1.00 0.00 O ATOM 322 CB ASP A 23 7.241 8.616 6.252 1.00 0.00 C ATOM 323 CG ASP A 23 6.448 9.874 6.553 1.00 0.00 C ATOM 324 OD1 ASP A 23 5.237 9.907 6.249 1.00 0.00 O ATOM 325 OD2 ASP A 23 7.031 10.827 7.115 1.00 0.00 O ATOM 0 H ASP A 23 5.809 8.096 4.275 1.00 0.00 H new ATOM 0 HA ASP A 23 8.299 9.502 4.588 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.609 7.745 6.425 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.078 8.546 6.947 1.00 0.00 H new ATOM 330 N ARG A 24 8.309 6.274 4.184 1.00 0.00 N ATOM 331 CA ARG A 24 9.193 5.119 4.035 1.00 0.00 C ATOM 332 C ARG A 24 9.314 4.679 2.579 1.00 0.00 C ATOM 333 O ARG A 24 9.330 3.486 2.285 1.00 0.00 O ATOM 334 CB ARG A 24 8.729 3.941 4.896 1.00 0.00 C ATOM 335 CG ARG A 24 8.818 4.191 6.393 1.00 0.00 C ATOM 336 CD ARG A 24 8.827 2.879 7.166 1.00 0.00 C ATOM 337 NE ARG A 24 7.716 2.006 6.783 1.00 0.00 N ATOM 338 CZ ARG A 24 7.854 0.718 6.462 1.00 0.00 C ATOM 339 NH1 ARG A 24 9.039 0.127 6.536 1.00 0.00 N ATOM 340 NH2 ARG A 24 6.796 0.019 6.071 1.00 0.00 N ATOM 0 H ARG A 24 7.346 6.118 3.885 1.00 0.00 H new ATOM 0 HA ARG A 24 10.177 5.437 4.379 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.697 3.702 4.639 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.330 3.066 4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.723 4.756 6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.974 4.801 6.714 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.771 2.362 6.991 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.772 3.088 8.234 1.00 0.00 H new ATOM 0 HE ARG A 24 6.778 2.407 6.760 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.855 0.657 6.840 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.134 -0.858 6.288 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.881 0.466 6.017 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.898 -0.966 5.825 1.00 0.00 H new ATOM 354 N GLY A 25 9.372 5.654 1.674 1.00 0.00 N ATOM 355 CA GLY A 25 9.674 5.377 0.274 1.00 0.00 C ATOM 356 C GLY A 25 8.756 4.355 -0.382 1.00 0.00 C ATOM 357 O GLY A 25 9.170 3.684 -1.352 1.00 0.00 O ATOM 0 H GLY A 25 9.214 6.639 1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.618 6.310 -0.288 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.702 5.022 0.201 1.00 0.00 H new ATOM 361 N TYR A 26 7.524 4.227 0.153 1.00 0.00 N ATOM 362 CA TYR A 26 6.511 3.354 -0.440 1.00 0.00 C ATOM 363 C TYR A 26 6.413 3.600 -1.942 1.00 0.00 C ATOM 364 O TYR A 26 6.135 4.716 -2.385 1.00 0.00 O ATOM 365 CB TYR A 26 5.153 3.587 0.219 1.00 0.00 C ATOM 366 CG TYR A 26 5.092 3.145 1.666 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.959 1.805 1.992 1.00 0.00 C ATOM 368 CD2 TYR A 26 5.157 4.066 2.699 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.891 1.394 3.312 1.00 0.00 C ATOM 370 CE2 TYR A 26 5.088 3.665 4.020 1.00 0.00 C ATOM 371 CZ TYR A 26 4.955 2.329 4.322 1.00 0.00 C ATOM 372 OH TYR A 26 4.880 1.929 5.638 1.00 0.00 O ATOM 0 H TYR A 26 7.215 4.719 0.992 1.00 0.00 H new ATOM 0 HA TYR A 26 6.808 2.319 -0.272 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.909 4.648 0.162 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.389 3.054 -0.347 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.908 1.069 1.203 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.263 5.116 2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.788 0.345 3.549 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.138 4.397 4.812 1.00 0.00 H new ATOM 0 HH TYR A 26 4.209 2.469 6.106 1.00 0.00 H new ATOM 382 N THR A 27 6.651 2.554 -2.720 1.00 0.00 N ATOM 383 CA THR A 27 6.770 2.688 -4.161 1.00 0.00 C ATOM 384 C THR A 27 5.399 2.677 -4.825 1.00 0.00 C ATOM 385 O THR A 27 5.101 3.510 -5.686 1.00 0.00 O ATOM 386 CB THR A 27 7.635 1.550 -4.732 1.00 0.00 C ATOM 387 OG1 THR A 27 8.848 1.442 -3.972 1.00 0.00 O ATOM 388 CG2 THR A 27 7.968 1.799 -6.196 1.00 0.00 C ATOM 0 H THR A 27 6.765 1.601 -2.374 1.00 0.00 H new ATOM 0 HA THR A 27 7.249 3.644 -4.372 1.00 0.00 H new ATOM 0 HB THR A 27 7.071 0.620 -4.663 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.398 0.716 -4.335 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.580 0.980 -6.574 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.046 1.860 -6.774 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.517 2.736 -6.290 1.00 0.00 H new ATOM 396 N GLY A 28 4.565 1.742 -4.409 1.00 0.00 N ATOM 397 CA GLY A 28 3.241 1.628 -4.966 1.00 0.00 C ATOM 398 C GLY A 28 2.166 1.764 -3.912 1.00 0.00 C ATOM 399 O GLY A 28 2.415 1.531 -2.726 1.00 0.00 O ATOM 0 H GLY A 28 4.785 1.054 -3.689 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.101 2.396 -5.727 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.140 0.664 -5.464 1.00 0.00 H new ATOM 403 N SER A 29 0.985 2.157 -4.344 1.00 0.00 N ATOM 404 CA SER A 29 -0.164 2.259 -3.471 1.00 0.00 C ATOM 405 C SER A 29 -1.387 1.738 -4.211 1.00 0.00 C ATOM 406 O SER A 29 -1.941 2.405 -5.088 1.00 0.00 O ATOM 407 CB SER A 29 -0.384 3.705 -3.029 1.00 0.00 C ATOM 408 OG SER A 29 -1.309 3.787 -1.953 1.00 0.00 O ATOM 0 H SER A 29 0.796 2.415 -5.313 1.00 0.00 H new ATOM 0 HA SER A 29 0.008 1.662 -2.575 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.567 4.142 -2.726 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.751 4.292 -3.871 1.00 0.00 H new ATOM 0 HG SER A 29 -1.426 4.725 -1.693 1.00 0.00 H new ATOM 414 N CYS A 30 -1.777 0.535 -3.868 1.00 0.00 N ATOM 415 CA CYS A 30 -2.875 -0.142 -4.535 1.00 0.00 C ATOM 416 C CYS A 30 -4.029 -0.320 -3.562 1.00 0.00 C ATOM 417 O CYS A 30 -3.811 -0.497 -2.364 1.00 0.00 O ATOM 418 CB CYS A 30 -2.390 -1.498 -5.060 1.00 0.00 C ATOM 419 SG CYS A 30 -0.909 -1.384 -6.124 1.00 0.00 S ATOM 0 H CYS A 30 -1.346 -0.007 -3.119 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.224 0.454 -5.378 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.169 -2.148 -4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.196 -1.970 -5.623 1.00 0.00 H new ATOM 424 N ARG A 31 -5.254 -0.260 -4.056 1.00 0.00 N ATOM 425 CA ARG A 31 -6.406 -0.395 -3.186 1.00 0.00 C ATOM 426 C ARG A 31 -6.623 -1.859 -2.846 1.00 0.00 C ATOM 427 O ARG A 31 -7.002 -2.667 -3.694 1.00 0.00 O ATOM 428 CB ARG A 31 -7.661 0.216 -3.827 1.00 0.00 C ATOM 429 CG ARG A 31 -8.849 0.311 -2.874 1.00 0.00 C ATOM 430 CD ARG A 31 -9.656 -0.982 -2.830 1.00 0.00 C ATOM 431 NE ARG A 31 -10.398 -1.129 -1.578 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.706 -0.912 -1.452 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.417 -0.481 -2.486 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.308 -1.122 -0.286 1.00 0.00 N ATOM 0 H ARG A 31 -5.474 -0.120 -5.042 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.214 0.155 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.421 1.213 -4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.946 -0.384 -4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.491 0.548 -1.872 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.497 1.131 -3.184 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.353 -1.002 -3.668 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.985 -1.832 -2.954 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.880 -1.416 -0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.962 -0.314 -3.384 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.418 -0.317 -2.383 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.768 -1.450 0.515 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.310 -0.955 -0.192 1.00 0.00 H new ATOM 448 N TYR A 32 -6.364 -2.182 -1.596 1.00 0.00 N ATOM 449 CA TYR A 32 -6.525 -3.530 -1.097 1.00 0.00 C ATOM 450 C TYR A 32 -7.917 -3.665 -0.497 1.00 0.00 C ATOM 451 O TYR A 32 -8.534 -2.657 -0.147 1.00 0.00 O ATOM 452 CB TYR A 32 -5.447 -3.829 -0.046 1.00 0.00 C ATOM 453 CG TYR A 32 -5.323 -5.291 0.324 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.568 -6.154 -0.457 1.00 0.00 C ATOM 455 CD2 TYR A 32 -5.949 -5.804 1.453 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.443 -7.490 -0.126 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.828 -7.137 1.791 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.075 -7.976 0.999 1.00 0.00 C ATOM 459 OH TYR A 32 -4.958 -9.305 1.333 1.00 0.00 O ATOM 0 H TYR A 32 -6.035 -1.516 -0.897 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.413 -4.248 -1.910 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.485 -3.479 -0.420 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.666 -3.256 0.855 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.070 -5.776 -1.338 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.540 -5.149 2.076 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.853 -8.150 -0.745 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.321 -7.520 2.672 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.463 -9.482 2.154 1.00 0.00 H new ATOM 469 N PHE A 33 -8.402 -4.893 -0.388 1.00 0.00 N ATOM 470 CA PHE A 33 -9.757 -5.170 0.102 1.00 0.00 C ATOM 471 C PHE A 33 -10.121 -4.317 1.323 1.00 0.00 C ATOM 472 O PHE A 33 -11.184 -3.694 1.359 1.00 0.00 O ATOM 473 CB PHE A 33 -9.890 -6.649 0.472 1.00 0.00 C ATOM 474 CG PHE A 33 -9.464 -7.593 -0.616 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.237 -7.758 -1.752 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.288 -8.317 -0.500 1.00 0.00 C ATOM 477 CE1 PHE A 33 -9.844 -8.624 -2.753 1.00 0.00 C ATOM 478 CE2 PHE A 33 -7.891 -9.185 -1.497 1.00 0.00 C ATOM 479 CZ PHE A 33 -8.670 -9.338 -2.626 1.00 0.00 C ATOM 0 H PHE A 33 -7.873 -5.729 -0.635 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.444 -4.916 -0.705 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.293 -6.845 1.363 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.928 -6.856 0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.158 -7.203 -1.857 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.675 -8.201 0.381 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.455 -8.743 -3.635 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.972 -9.743 -1.394 1.00 0.00 H new ATOM 0 HZ PHE A 33 -8.361 -10.015 -3.409 1.00 0.00 H new ATOM 489 N LEU A 34 -9.225 -4.272 2.304 1.00 0.00 N ATOM 490 CA LEU A 34 -9.513 -3.600 3.569 1.00 0.00 C ATOM 491 C LEU A 34 -9.054 -2.143 3.579 1.00 0.00 C ATOM 492 O LEU A 34 -9.342 -1.414 4.525 1.00 0.00 O ATOM 493 CB LEU A 34 -8.865 -4.337 4.749 1.00 0.00 C ATOM 494 CG LEU A 34 -9.423 -5.729 5.077 1.00 0.00 C ATOM 495 CD1 LEU A 34 -10.943 -5.709 5.117 1.00 0.00 C ATOM 496 CD2 LEU A 34 -8.924 -6.770 4.088 1.00 0.00 C ATOM 0 H LEU A 34 -8.297 -4.691 2.249 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.598 -3.616 3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.799 -4.436 4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.963 -3.712 5.637 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.060 -6.007 6.066 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.314 -6.707 5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.278 -5.009 5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.328 -5.397 4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.337 -7.745 4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.242 -6.497 3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.836 -6.815 4.125 1.00 0.00 H new ATOM 508 N GLY A 35 -8.336 -1.705 2.554 1.00 0.00 N ATOM 509 CA GLY A 35 -7.927 -0.315 2.527 1.00 0.00 C ATOM 510 C GLY A 35 -6.851 -0.002 1.510 1.00 0.00 C ATOM 511 O GLY A 35 -6.963 -0.356 0.340 1.00 0.00 O ATOM 0 H GLY A 35 -8.036 -2.270 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.799 0.304 2.318 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.567 -0.035 3.517 1.00 0.00 H new ATOM 515 N THR A 36 -5.801 0.655 1.967 1.00 0.00 N ATOM 516 CA THR A 36 -4.780 1.183 1.081 1.00 0.00 C ATOM 517 C THR A 36 -3.466 0.425 1.246 1.00 0.00 C ATOM 518 O THR A 36 -2.790 0.544 2.263 1.00 0.00 O ATOM 519 CB THR A 36 -4.559 2.677 1.367 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.833 3.324 1.529 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.783 3.343 0.240 1.00 0.00 C ATOM 0 H THR A 36 -5.632 0.837 2.956 1.00 0.00 H new ATOM 0 HA THR A 36 -5.122 1.057 0.054 1.00 0.00 H new ATOM 0 HB THR A 36 -3.975 2.772 2.282 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.765 4.258 1.240 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.642 4.399 0.470 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.811 2.862 0.134 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.340 3.246 -0.692 1.00 0.00 H new ATOM 529 N CYS A 37 -3.113 -0.357 0.243 1.00 0.00 N ATOM 530 CA CYS A 37 -1.907 -1.166 0.285 1.00 0.00 C ATOM 531 C CYS A 37 -0.702 -0.351 -0.172 1.00 0.00 C ATOM 532 O CYS A 37 -0.590 0.002 -1.346 1.00 0.00 O ATOM 533 CB CYS A 37 -2.082 -2.409 -0.595 1.00 0.00 C ATOM 534 SG CYS A 37 -0.596 -3.446 -0.747 1.00 0.00 S ATOM 0 H CYS A 37 -3.650 -0.450 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.732 -1.485 1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.891 -3.015 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.391 -2.092 -1.591 1.00 0.00 H new ATOM 539 N CYS A 38 0.188 -0.044 0.760 1.00 0.00 N ATOM 540 CA CYS A 38 1.387 0.719 0.444 1.00 0.00 C ATOM 541 C CYS A 38 2.594 -0.207 0.389 1.00 0.00 C ATOM 542 O CYS A 38 2.973 -0.821 1.393 1.00 0.00 O ATOM 543 CB CYS A 38 1.604 1.827 1.474 1.00 0.00 C ATOM 544 SG CYS A 38 0.296 3.098 1.492 1.00 0.00 S ATOM 0 H CYS A 38 0.103 -0.311 1.741 1.00 0.00 H new ATOM 0 HA CYS A 38 1.260 1.185 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.672 1.378 2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.561 2.309 1.276 1.00 0.00 H new ATOM 549 N THR A 39 3.191 -0.315 -0.784 1.00 0.00 N ATOM 550 CA THR A 39 4.241 -1.289 -1.011 1.00 0.00 C ATOM 551 C THR A 39 5.539 -0.658 -1.524 1.00 0.00 C ATOM 552 O THR A 39 5.582 -0.092 -2.616 1.00 0.00 O ATOM 553 CB THR A 39 3.764 -2.354 -2.016 1.00 0.00 C ATOM 554 OG1 THR A 39 3.186 -1.725 -3.167 1.00 0.00 O ATOM 555 CG2 THR A 39 2.744 -3.278 -1.380 1.00 0.00 C ATOM 0 H THR A 39 2.966 0.261 -1.595 1.00 0.00 H new ATOM 0 HA THR A 39 4.458 -1.745 -0.045 1.00 0.00 H new ATOM 0 HB THR A 39 4.630 -2.942 -2.320 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.721 -1.939 -3.960 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.422 -4.021 -2.109 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.193 -3.781 -0.523 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.883 -2.697 -1.050 1.00 0.00 H new ATOM 563 N PRO A 40 6.608 -0.702 -0.721 1.00 0.00 N ATOM 564 CA PRO A 40 7.951 -0.430 -1.188 1.00 0.00 C ATOM 565 C PRO A 40 8.696 -1.729 -1.518 1.00 0.00 C ATOM 566 O PRO A 40 8.606 -2.245 -2.633 1.00 0.00 O ATOM 567 CB PRO A 40 8.585 0.285 0.009 1.00 0.00 C ATOM 568 CG PRO A 40 7.780 -0.137 1.213 1.00 0.00 C ATOM 569 CD PRO A 40 6.606 -0.957 0.719 1.00 0.00 C ATOM 0 HA PRO A 40 7.980 0.157 -2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.633 0.006 0.121 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.556 1.367 -0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.394 -0.722 1.897 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.431 0.736 1.765 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.732 -2.017 0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.671 -0.643 1.183 1.00 0.00 H new ATOM 577 N ALA A 41 9.384 -2.270 -0.521 1.00 0.00 N ATOM 578 CA ALA A 41 10.070 -3.550 -0.632 1.00 0.00 C ATOM 579 C ALA A 41 10.403 -4.052 0.767 1.00 0.00 C ATOM 580 O ALA A 41 11.394 -4.750 0.984 1.00 0.00 O ATOM 581 CB ALA A 41 11.334 -3.418 -1.474 1.00 0.00 C ATOM 0 H ALA A 41 9.482 -1.830 0.394 1.00 0.00 H new ATOM 0 HA ALA A 41 9.419 -4.268 -1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.829 -4.387 -1.542 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.071 -3.074 -2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 41 12.008 -2.699 -1.008 1.00 0.00 H new ATOM 587 N ASP A 42 9.542 -3.703 1.711 1.00 0.00 N ATOM 588 CA ASP A 42 9.831 -3.881 3.124 1.00 0.00 C ATOM 589 C ASP A 42 8.827 -4.835 3.757 1.00 0.00 C ATOM 590 O ASP A 42 7.616 -4.548 3.699 1.00 0.00 O ATOM 591 CB ASP A 42 9.802 -2.522 3.827 1.00 0.00 C ATOM 592 CG ASP A 42 10.184 -2.603 5.291 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.392 -2.669 5.593 1.00 0.00 O ATOM 594 OD2 ASP A 42 9.280 -2.566 6.149 1.00 0.00 O ATOM 595 OXT ASP A 42 9.257 -5.870 4.310 1.00 0.00 O ATOM 0 H ASP A 42 8.629 -3.291 1.520 1.00 0.00 H new ATOM 0 HA ASP A 42 10.824 -4.316 3.234 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.483 -1.841 3.317 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.802 -2.096 3.741 1.00 0.00 H new