USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 323 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 1 PHE N :NH3+ 152:sc= 1.21 (180deg=0.486) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 1.43 K(o=1.4,f=-3.2!) USER MOD Single : A 28 MET CE :methyl -142:sc= -0.0527 (180deg=-0.866) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0069) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.176 K(o=-0.18,f=-1.3) USER MOD Single : A 42 GLN : amide:sc= -0.0291 K(o=-0.029,f=-1.9) USER MOD Single : A 44 HIS : no HD1:sc= -0.35 X(o=-0.35,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.294 5.616 4.762 1.00 0.00 N ATOM 2 CA PHE A 1 -13.963 5.080 4.415 1.00 0.00 C ATOM 3 C PHE A 1 -13.306 6.072 3.482 1.00 0.00 C ATOM 4 O PHE A 1 -13.367 5.961 2.268 1.00 0.00 O ATOM 5 CB PHE A 1 -14.064 3.653 3.864 1.00 0.00 C ATOM 6 CG PHE A 1 -15.397 2.967 4.087 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.780 2.545 5.373 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.291 2.835 3.005 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.071 2.030 5.587 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.575 2.309 3.219 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.970 1.919 4.509 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.939 4.830 4.978 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.213 6.236 5.593 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.669 6.161 3.959 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.330 4.975 5.296 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.862 3.679 2.793 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.281 3.048 4.322 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.083 2.616 6.195 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.989 3.138 2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.372 1.720 6.577 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.260 2.204 2.390 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.965 1.533 4.675 1.00 0.00 H new ATOM 23 N GLN A 2 -12.751 7.116 4.103 1.00 0.00 N ATOM 24 CA GLN A 2 -11.998 8.177 3.474 1.00 0.00 C ATOM 25 C GLN A 2 -11.506 9.057 4.626 1.00 0.00 C ATOM 26 O GLN A 2 -12.261 9.325 5.557 1.00 0.00 O ATOM 27 CB GLN A 2 -12.863 8.952 2.467 1.00 0.00 C ATOM 28 CG GLN A 2 -14.266 9.355 2.965 1.00 0.00 C ATOM 29 CD GLN A 2 -14.839 10.513 2.155 1.00 0.00 C ATOM 30 OE1 GLN A 2 -15.386 10.325 1.077 1.00 0.00 O ATOM 31 NE2 GLN A 2 -14.731 11.734 2.665 1.00 0.00 N ATOM 0 H GLN A 2 -12.825 7.240 5.113 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.160 7.798 2.889 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.327 9.855 2.175 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.976 8.344 1.569 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -14.936 8.498 2.899 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -14.212 9.637 4.016 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -14.272 11.872 3.565 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -15.107 12.534 2.157 1.00 0.00 H new ATOM 40 N GLY A 3 -10.227 9.431 4.604 1.00 0.00 N ATOM 41 CA GLY A 3 -9.616 10.406 5.518 1.00 0.00 C ATOM 42 C GLY A 3 -9.381 9.889 6.943 1.00 0.00 C ATOM 43 O GLY A 3 -8.423 10.300 7.588 1.00 0.00 O ATOM 0 H GLY A 3 -9.563 9.053 3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.662 10.727 5.100 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.255 11.288 5.567 1.00 0.00 H new ATOM 47 N ASN A 4 -10.219 8.980 7.441 1.00 0.00 N ATOM 48 CA ASN A 4 -9.953 8.198 8.649 1.00 0.00 C ATOM 49 C ASN A 4 -8.780 7.225 8.430 1.00 0.00 C ATOM 50 O ASN A 4 -7.825 7.281 9.198 1.00 0.00 O ATOM 51 CB ASN A 4 -11.221 7.460 9.116 1.00 0.00 C ATOM 52 CG ASN A 4 -11.936 8.218 10.224 1.00 0.00 C ATOM 53 OD1 ASN A 4 -11.737 7.946 11.399 1.00 0.00 O ATOM 54 ND2 ASN A 4 -12.783 9.177 9.876 1.00 0.00 N ATOM 0 H ASN A 4 -11.117 8.762 7.009 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.662 8.887 9.442 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.897 7.327 8.271 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.953 6.464 9.470 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.282 9.702 10.594 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -12.936 9.389 8.890 1.00 0.00 H new ATOM 61 N PRO A 5 -8.818 6.327 7.421 1.00 0.00 N ATOM 62 CA PRO A 5 -7.727 5.386 7.173 1.00 0.00 C ATOM 63 C PRO A 5 -6.470 6.081 6.635 1.00 0.00 C ATOM 64 O PRO A 5 -5.376 5.809 7.127 1.00 0.00 O ATOM 65 CB PRO A 5 -8.303 4.350 6.211 1.00 0.00 C ATOM 66 CG PRO A 5 -9.491 5.017 5.536 1.00 0.00 C ATOM 67 CD PRO A 5 -9.956 6.044 6.553 1.00 0.00 C ATOM 0 HA PRO A 5 -7.383 4.912 8.092 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.558 4.044 5.476 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.612 3.451 6.745 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.205 5.487 4.595 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.277 4.297 5.306 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.298 6.952 6.056 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.797 5.661 7.131 1.00 0.00 H new ATOM 75 N CYS A 6 -6.603 6.943 5.617 1.00 0.00 N ATOM 76 CA CYS A 6 -5.474 7.624 4.984 1.00 0.00 C ATOM 77 C CYS A 6 -5.318 9.014 5.577 1.00 0.00 C ATOM 78 O CYS A 6 -6.240 9.820 5.505 1.00 0.00 O ATOM 79 CB CYS A 6 -5.656 7.767 3.469 1.00 0.00 C ATOM 80 SG CYS A 6 -5.079 6.366 2.486 1.00 0.00 S ATOM 0 H CYS A 6 -7.506 7.186 5.210 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.589 7.015 5.170 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.714 7.925 3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.129 8.662 3.139 1.00 0.00 H new ATOM 85 N GLU A 7 -4.110 9.287 6.066 1.00 0.00 N ATOM 86 CA GLU A 7 -3.654 10.590 6.555 1.00 0.00 C ATOM 87 C GLU A 7 -2.127 10.714 6.444 1.00 0.00 C ATOM 88 O GLU A 7 -1.602 11.822 6.377 1.00 0.00 O ATOM 89 CB GLU A 7 -4.058 10.783 8.031 1.00 0.00 C ATOM 90 CG GLU A 7 -5.098 11.896 8.200 1.00 0.00 C ATOM 91 CD GLU A 7 -5.062 12.460 9.623 1.00 0.00 C ATOM 92 OE1 GLU A 7 -5.639 11.814 10.526 1.00 0.00 O ATOM 93 OE2 GLU A 7 -4.429 13.526 9.795 1.00 0.00 O ATOM 0 H GLU A 7 -3.386 8.572 6.136 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.125 11.356 5.938 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.460 9.848 8.422 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.173 11.021 8.621 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.904 12.693 7.483 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.093 11.507 7.983 1.00 0.00 H new ATOM 100 N CYS A 8 -1.427 9.572 6.434 1.00 0.00 N ATOM 101 CA CYS A 8 0.020 9.458 6.351 1.00 0.00 C ATOM 102 C CYS A 8 0.664 10.276 5.229 1.00 0.00 C ATOM 103 O CYS A 8 0.021 10.583 4.222 1.00 0.00 O ATOM 104 CB CYS A 8 0.370 7.986 6.164 1.00 0.00 C ATOM 105 SG CYS A 8 0.945 7.172 7.664 1.00 0.00 S ATOM 0 H CYS A 8 -1.885 8.662 6.487 1.00 0.00 H new ATOM 0 HA CYS A 8 0.421 9.868 7.278 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.508 7.459 5.791 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.141 7.901 5.399 1.00 0.00 H new ATOM 110 N PRO A 9 1.970 10.571 5.371 1.00 0.00 N ATOM 111 CA PRO A 9 2.659 11.454 4.455 1.00 0.00 C ATOM 112 C PRO A 9 2.941 10.760 3.129 1.00 0.00 C ATOM 113 O PRO A 9 2.864 9.538 2.993 1.00 0.00 O ATOM 114 CB PRO A 9 3.954 11.833 5.172 1.00 0.00 C ATOM 115 CG PRO A 9 4.266 10.632 6.064 1.00 0.00 C ATOM 116 CD PRO A 9 2.903 9.989 6.331 1.00 0.00 C ATOM 0 HA PRO A 9 2.062 12.331 4.206 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.760 12.020 4.462 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.830 12.742 5.760 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.943 9.936 5.570 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.748 10.941 6.992 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.956 8.907 6.212 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.577 10.182 7.353 1.00 0.00 H new ATOM 124 N ARG A 10 3.371 11.557 2.149 1.00 0.00 N ATOM 125 CA ARG A 10 3.775 11.084 0.827 1.00 0.00 C ATOM 126 C ARG A 10 5.202 10.535 0.880 1.00 0.00 C ATOM 127 O ARG A 10 6.023 10.829 0.016 1.00 0.00 O ATOM 128 CB ARG A 10 3.598 12.227 -0.185 1.00 0.00 C ATOM 129 CG ARG A 10 2.105 12.552 -0.390 1.00 0.00 C ATOM 130 CD ARG A 10 1.849 14.041 -0.643 1.00 0.00 C ATOM 131 NE ARG A 10 2.049 14.425 -2.049 1.00 0.00 N ATOM 132 CZ ARG A 10 1.900 15.666 -2.533 1.00 0.00 C ATOM 133 NH1 ARG A 10 1.686 16.694 -1.707 1.00 0.00 N ATOM 134 NH2 ARG A 10 1.957 15.877 -3.847 1.00 0.00 N ATOM 0 H ARG A 10 3.449 12.568 2.256 1.00 0.00 H new ATOM 0 HA ARG A 10 3.144 10.258 0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.123 13.115 0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.048 11.948 -1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.725 11.975 -1.233 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.545 12.237 0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.829 14.285 -0.347 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.514 14.631 -0.012 1.00 0.00 H new ATOM 0 HE ARG A 10 2.321 13.692 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.635 16.537 -0.700 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.574 17.635 -2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.114 15.095 -4.483 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.844 16.821 -4.217 1.00 0.00 H new ATOM 148 N ALA A 11 5.521 9.756 1.913 1.00 0.00 N ATOM 149 CA ALA A 11 6.737 9.009 2.048 1.00 0.00 C ATOM 150 C ALA A 11 6.788 7.931 0.968 1.00 0.00 C ATOM 151 O ALA A 11 5.880 7.104 0.889 1.00 0.00 O ATOM 152 CB ALA A 11 6.847 8.447 3.469 1.00 0.00 C ATOM 0 H ALA A 11 4.896 9.634 2.710 1.00 0.00 H new ATOM 0 HA ALA A 11 7.604 9.653 1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.773 7.880 3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.848 9.268 4.186 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.999 7.792 3.668 1.00 0.00 H new ATOM 158 N LEU A 12 7.844 7.936 0.150 1.00 0.00 N ATOM 159 CA LEU A 12 8.130 6.985 -0.924 1.00 0.00 C ATOM 160 C LEU A 12 8.669 5.654 -0.358 1.00 0.00 C ATOM 161 O LEU A 12 9.606 5.056 -0.884 1.00 0.00 O ATOM 162 CB LEU A 12 9.129 7.668 -1.878 1.00 0.00 C ATOM 163 CG LEU A 12 8.500 8.520 -2.993 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.035 7.644 -4.165 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.340 9.413 -2.544 1.00 0.00 C ATOM 0 H LEU A 12 8.567 8.651 0.226 1.00 0.00 H new ATOM 0 HA LEU A 12 7.223 6.724 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.792 8.302 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.750 6.899 -2.338 1.00 0.00 H new ATOM 0 HG LEU A 12 9.303 9.187 -3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.595 8.274 -4.938 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.888 7.106 -4.578 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.291 6.929 -3.812 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.962 9.975 -3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.542 8.794 -2.135 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.690 10.107 -1.779 1.00 0.00 H new ATOM 177 N HIS A 13 8.059 5.166 0.726 1.00 0.00 N ATOM 178 CA HIS A 13 8.483 3.949 1.401 1.00 0.00 C ATOM 179 C HIS A 13 7.842 2.752 0.701 1.00 0.00 C ATOM 180 O HIS A 13 7.014 2.085 1.303 1.00 0.00 O ATOM 181 CB HIS A 13 8.115 4.055 2.894 1.00 0.00 C ATOM 182 CG HIS A 13 8.713 2.964 3.753 1.00 0.00 C ATOM 183 ND1 HIS A 13 8.071 2.270 4.756 1.00 0.00 N ATOM 184 CD2 HIS A 13 10.003 2.502 3.695 1.00 0.00 C ATOM 185 CE1 HIS A 13 8.960 1.405 5.282 1.00 0.00 C ATOM 186 NE2 HIS A 13 10.147 1.513 4.670 1.00 0.00 N ATOM 0 H HIS A 13 7.251 5.613 1.159 1.00 0.00 H new ATOM 0 HA HIS A 13 9.563 3.811 1.348 1.00 0.00 H new ATOM 0 HB2 HIS A 13 8.445 5.023 3.271 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.030 4.028 2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.771 2.843 3.016 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.745 0.718 6.087 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.990 0.978 4.876 1.00 0.00 H new ATOM 194 N ARG A 14 8.167 2.515 -0.574 1.00 0.00 N ATOM 195 CA ARG A 14 7.469 1.538 -1.415 1.00 0.00 C ATOM 196 C ARG A 14 7.462 0.136 -0.788 1.00 0.00 C ATOM 197 O ARG A 14 8.501 -0.338 -0.330 1.00 0.00 O ATOM 198 CB ARG A 14 8.095 1.484 -2.816 1.00 0.00 C ATOM 199 CG ARG A 14 7.909 2.793 -3.598 1.00 0.00 C ATOM 200 CD ARG A 14 8.352 2.662 -5.061 1.00 0.00 C ATOM 201 NE ARG A 14 7.506 1.722 -5.823 1.00 0.00 N ATOM 202 CZ ARG A 14 7.599 1.476 -7.144 1.00 0.00 C ATOM 203 NH1 ARG A 14 8.484 2.143 -7.887 1.00 0.00 N ATOM 204 NH2 ARG A 14 6.803 0.556 -7.693 1.00 0.00 N ATOM 0 H ARG A 14 8.926 2.999 -1.054 1.00 0.00 H new ATOM 0 HA ARG A 14 6.434 1.869 -1.497 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.159 1.267 -2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.649 0.663 -3.378 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.861 3.089 -3.563 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.481 3.586 -3.117 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.321 3.642 -5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.388 2.324 -5.095 1.00 0.00 H new ATOM 0 HE ARG A 14 6.789 1.215 -5.304 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.091 2.840 -7.455 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.554 1.956 -8.887 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.134 0.049 -7.113 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.863 0.360 -8.692 1.00 0.00 H new ATOM 218 N VAL A 15 6.304 -0.539 -0.804 1.00 0.00 N ATOM 219 CA VAL A 15 6.092 -1.870 -0.217 1.00 0.00 C ATOM 220 C VAL A 15 5.229 -2.739 -1.108 1.00 0.00 C ATOM 221 O VAL A 15 4.773 -2.260 -2.129 1.00 0.00 O ATOM 222 CB VAL A 15 5.432 -1.802 1.159 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.294 -0.966 2.076 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.985 -1.283 1.116 1.00 0.00 C ATOM 0 H VAL A 15 5.462 -0.162 -1.240 1.00 0.00 H new ATOM 0 HA VAL A 15 7.086 -2.306 -0.116 1.00 0.00 H new ATOM 0 HB VAL A 15 5.358 -2.818 1.546 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.831 -0.912 3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.280 -1.421 2.163 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.393 0.039 1.666 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.576 -1.260 2.126 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.972 -0.277 0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.380 -1.943 0.495 1.00 0.00 H new ATOM 234 N CYS A 16 4.921 -3.966 -0.689 1.00 0.00 N ATOM 235 CA CYS A 16 4.135 -4.913 -1.441 1.00 0.00 C ATOM 236 C CYS A 16 2.948 -5.400 -0.615 1.00 0.00 C ATOM 237 O CYS A 16 3.097 -5.688 0.573 1.00 0.00 O ATOM 238 CB CYS A 16 5.092 -6.038 -1.829 1.00 0.00 C ATOM 239 SG CYS A 16 4.331 -7.389 -2.726 1.00 0.00 S ATOM 0 H CYS A 16 5.227 -4.329 0.214 1.00 0.00 H new ATOM 0 HA CYS A 16 3.699 -4.471 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.894 -5.621 -2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.552 -6.434 -0.924 1.00 0.00 H new ATOM 244 N GLY A 17 1.775 -5.498 -1.244 1.00 0.00 N ATOM 245 CA GLY A 17 0.626 -6.214 -0.704 1.00 0.00 C ATOM 246 C GLY A 17 0.559 -7.636 -1.259 1.00 0.00 C ATOM 247 O GLY A 17 1.250 -7.967 -2.219 1.00 0.00 O ATOM 0 H GLY A 17 1.598 -5.075 -2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.691 -6.247 0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.291 -5.679 -0.952 1.00 0.00 H new ATOM 251 N SER A 18 -0.308 -8.468 -0.670 1.00 0.00 N ATOM 252 CA SER A 18 -0.390 -9.906 -0.944 1.00 0.00 C ATOM 253 C SER A 18 -0.483 -10.309 -2.412 1.00 0.00 C ATOM 254 O SER A 18 0.054 -11.347 -2.788 1.00 0.00 O ATOM 255 CB SER A 18 -1.519 -10.549 -0.129 1.00 0.00 C ATOM 256 OG SER A 18 -2.804 -10.390 -0.690 1.00 0.00 O ATOM 0 H SER A 18 -0.986 -8.153 0.024 1.00 0.00 H new ATOM 0 HA SER A 18 0.577 -10.294 -0.625 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.312 -11.614 -0.021 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.517 -10.120 0.873 1.00 0.00 H new ATOM 0 HG SER A 18 -3.468 -10.827 -0.116 1.00 0.00 H new ATOM 262 N ASP A 19 -1.101 -9.468 -3.241 1.00 0.00 N ATOM 263 CA ASP A 19 -1.218 -9.660 -4.679 1.00 0.00 C ATOM 264 C ASP A 19 0.127 -9.518 -5.414 1.00 0.00 C ATOM 265 O ASP A 19 0.155 -9.593 -6.642 1.00 0.00 O ATOM 266 CB ASP A 19 -2.244 -8.638 -5.185 1.00 0.00 C ATOM 267 CG ASP A 19 -3.663 -9.015 -4.773 1.00 0.00 C ATOM 268 OD1 ASP A 19 -4.225 -9.928 -5.417 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.141 -8.375 -3.809 1.00 0.00 O ATOM 0 H ASP A 19 -1.546 -8.610 -2.917 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.545 -10.679 -4.886 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.000 -7.651 -4.791 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.186 -8.571 -6.271 1.00 0.00 H new ATOM 274 N GLY A 20 1.237 -9.244 -4.709 1.00 0.00 N ATOM 275 CA GLY A 20 2.469 -8.758 -5.324 1.00 0.00 C ATOM 276 C GLY A 20 2.372 -7.268 -5.685 1.00 0.00 C ATOM 277 O GLY A 20 3.313 -6.697 -6.234 1.00 0.00 O ATOM 0 H GLY A 20 1.299 -9.355 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.303 -8.914 -4.640 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.681 -9.338 -6.223 1.00 0.00 H new ATOM 281 N ASN A 21 1.224 -6.641 -5.407 1.00 0.00 N ATOM 282 CA ASN A 21 0.882 -5.305 -5.824 1.00 0.00 C ATOM 283 C ASN A 21 1.647 -4.294 -4.976 1.00 0.00 C ATOM 284 O ASN A 21 1.409 -4.210 -3.765 1.00 0.00 O ATOM 285 CB ASN A 21 -0.638 -5.096 -5.743 1.00 0.00 C ATOM 286 CG ASN A 21 -1.110 -4.155 -6.839 1.00 0.00 C ATOM 287 OD1 ASN A 21 -0.508 -3.121 -7.084 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.168 -4.525 -7.551 1.00 0.00 N ATOM 0 H ASN A 21 0.485 -7.083 -4.860 1.00 0.00 H new ATOM 0 HA ASN A 21 1.172 -5.156 -6.864 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.147 -6.055 -5.836 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.903 -4.688 -4.768 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.494 -3.941 -8.321 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.655 -5.393 -7.328 1.00 0.00 H new ATOM 295 N THR A 22 2.607 -3.583 -5.571 1.00 0.00 N ATOM 296 CA THR A 22 3.375 -2.586 -4.847 1.00 0.00 C ATOM 297 C THR A 22 2.467 -1.418 -4.417 1.00 0.00 C ATOM 298 O THR A 22 1.592 -0.988 -5.166 1.00 0.00 O ATOM 299 CB THR A 22 4.593 -2.118 -5.666 1.00 0.00 C ATOM 300 OG1 THR A 22 5.254 -3.235 -6.237 1.00 0.00 O ATOM 301 CG2 THR A 22 5.624 -1.370 -4.800 1.00 0.00 C ATOM 0 H THR A 22 2.866 -3.684 -6.552 1.00 0.00 H new ATOM 0 HA THR A 22 3.771 -3.040 -3.939 1.00 0.00 H new ATOM 0 HB THR A 22 4.210 -1.445 -6.433 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.026 -2.928 -6.757 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.464 -1.060 -5.421 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.157 -0.491 -4.356 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.981 -2.029 -4.009 1.00 0.00 H new ATOM 309 N TYR A 23 2.728 -0.859 -3.235 1.00 0.00 N ATOM 310 CA TYR A 23 2.097 0.315 -2.656 1.00 0.00 C ATOM 311 C TYR A 23 3.175 1.374 -2.429 1.00 0.00 C ATOM 312 O TYR A 23 4.299 1.037 -2.058 1.00 0.00 O ATOM 313 CB TYR A 23 1.444 -0.070 -1.319 1.00 0.00 C ATOM 314 CG TYR A 23 -0.012 -0.468 -1.421 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.378 -1.752 -1.868 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.004 0.462 -1.058 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.737 -2.106 -1.954 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.362 0.118 -1.144 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.735 -1.168 -1.598 1.00 0.00 C ATOM 320 OH TYR A 23 -4.055 -1.491 -1.699 1.00 0.00 O ATOM 0 H TYR A 23 3.439 -1.248 -2.616 1.00 0.00 H new ATOM 0 HA TYR A 23 1.329 0.708 -3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.003 -0.897 -0.881 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.530 0.772 -0.632 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.384 -2.465 -2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.719 1.445 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.018 -3.093 -2.291 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.120 0.834 -0.864 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.601 -0.729 -1.412 1.00 0.00 H new ATOM 330 N SER A 24 2.820 2.655 -2.595 1.00 0.00 N ATOM 331 CA SER A 24 3.705 3.797 -2.348 1.00 0.00 C ATOM 332 C SER A 24 4.235 3.844 -0.911 1.00 0.00 C ATOM 333 O SER A 24 5.316 4.395 -0.705 1.00 0.00 O ATOM 334 CB SER A 24 2.983 5.120 -2.638 1.00 0.00 C ATOM 335 OG SER A 24 3.885 6.209 -2.563 1.00 0.00 O ATOM 0 H SER A 24 1.890 2.930 -2.911 1.00 0.00 H new ATOM 0 HA SER A 24 4.551 3.665 -3.022 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.531 5.084 -3.629 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.173 5.262 -1.923 1.00 0.00 H new ATOM 0 HG SER A 24 3.407 7.043 -2.752 1.00 0.00 H new ATOM 341 N ASN A 25 3.479 3.324 0.066 1.00 0.00 N ATOM 342 CA ASN A 25 3.891 3.170 1.456 1.00 0.00 C ATOM 343 C ASN A 25 2.949 2.197 2.171 1.00 0.00 C ATOM 344 O ASN A 25 1.807 2.030 1.731 1.00 0.00 O ATOM 345 CB ASN A 25 4.060 4.527 2.179 1.00 0.00 C ATOM 346 CG ASN A 25 2.895 5.509 2.151 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.814 5.214 2.658 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.146 6.722 1.662 1.00 0.00 N ATOM 0 H ASN A 25 2.531 2.989 -0.103 1.00 0.00 H new ATOM 0 HA ASN A 25 4.888 2.730 1.480 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.296 4.321 3.223 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.927 5.027 1.749 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.428 7.446 1.700 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.056 6.927 1.249 1.00 0.00 H new ATOM 355 N PRO A 26 3.398 1.540 3.265 1.00 0.00 N ATOM 356 CA PRO A 26 2.578 0.572 3.991 1.00 0.00 C ATOM 357 C PRO A 26 1.435 1.271 4.741 1.00 0.00 C ATOM 358 O PRO A 26 0.454 0.628 5.118 1.00 0.00 O ATOM 359 CB PRO A 26 3.541 -0.160 4.932 1.00 0.00 C ATOM 360 CG PRO A 26 4.641 0.863 5.203 1.00 0.00 C ATOM 361 CD PRO A 26 4.694 1.694 3.923 1.00 0.00 C ATOM 0 HA PRO A 26 2.087 -0.135 3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.044 -0.465 5.853 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.941 -1.063 4.471 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.407 1.480 6.071 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.596 0.378 5.404 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.890 2.742 4.150 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.500 1.353 3.274 1.00 0.00 H new ATOM 369 N CYS A 27 1.531 2.596 4.919 1.00 0.00 N ATOM 370 CA CYS A 27 0.468 3.378 5.517 1.00 0.00 C ATOM 371 C CYS A 27 -0.746 3.457 4.584 1.00 0.00 C ATOM 372 O CYS A 27 -1.880 3.315 5.037 1.00 0.00 O ATOM 373 CB CYS A 27 0.968 4.769 5.900 1.00 0.00 C ATOM 374 SG CYS A 27 0.136 5.345 7.398 1.00 0.00 S ATOM 0 H CYS A 27 2.349 3.143 4.650 1.00 0.00 H new ATOM 0 HA CYS A 27 0.149 2.877 6.431 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.046 4.744 6.061 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.784 5.467 5.083 1.00 0.00 H new ATOM 379 N MET A 28 -0.532 3.641 3.275 1.00 0.00 N ATOM 380 CA MET A 28 -1.630 3.560 2.319 1.00 0.00 C ATOM 381 C MET A 28 -2.221 2.152 2.218 1.00 0.00 C ATOM 382 O MET A 28 -3.422 2.047 1.987 1.00 0.00 O ATOM 383 CB MET A 28 -1.222 4.053 0.930 1.00 0.00 C ATOM 384 CG MET A 28 -1.272 5.583 0.824 1.00 0.00 C ATOM 385 SD MET A 28 -1.951 6.204 -0.740 1.00 0.00 S ATOM 386 CE MET A 28 -0.959 5.268 -1.928 1.00 0.00 C ATOM 0 H MET A 28 0.379 3.844 2.864 1.00 0.00 H new ATOM 0 HA MET A 28 -2.404 4.222 2.708 1.00 0.00 H new ATOM 0 HB2 MET A 28 -0.213 3.707 0.705 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.883 3.616 0.182 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.872 5.973 1.647 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.264 5.977 0.950 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.719 5.902 -2.781 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.037 4.937 -1.451 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.523 4.400 -2.269 1.00 0.00 H new ATOM 396 N LEU A 29 -1.426 1.090 2.406 1.00 0.00 N ATOM 397 CA LEU A 29 -1.925 -0.287 2.472 1.00 0.00 C ATOM 398 C LEU A 29 -2.916 -0.410 3.618 1.00 0.00 C ATOM 399 O LEU A 29 -4.104 -0.575 3.377 1.00 0.00 O ATOM 400 CB LEU A 29 -0.741 -1.261 2.554 1.00 0.00 C ATOM 401 CG LEU A 29 -0.927 -2.756 2.724 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.278 -3.515 2.145 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.243 -3.223 4.155 1.00 0.00 C ATOM 0 H LEU A 29 -0.415 1.164 2.517 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.471 -0.553 1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.158 -1.121 1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.120 -0.927 3.385 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.826 -2.998 2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.129 -4.587 2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.375 -3.288 1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.185 -3.209 2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.357 -4.307 4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.428 -2.936 4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.168 -2.757 4.494 1.00 0.00 H new ATOM 415 N THR A 30 -2.467 -0.305 4.865 1.00 0.00 N ATOM 416 CA THR A 30 -3.397 -0.425 6.001 1.00 0.00 C ATOM 417 C THR A 30 -4.600 0.513 5.854 1.00 0.00 C ATOM 418 O THR A 30 -5.717 0.087 6.150 1.00 0.00 O ATOM 419 CB THR A 30 -2.691 -0.197 7.334 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.450 -0.689 8.416 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.373 1.268 7.542 1.00 0.00 C ATOM 0 H THR A 30 -1.493 -0.141 5.119 1.00 0.00 H new ATOM 0 HA THR A 30 -3.772 -1.448 5.993 1.00 0.00 H new ATOM 0 HB THR A 30 -1.754 -0.753 7.297 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.968 -0.528 9.254 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.870 1.399 8.500 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.722 1.616 6.740 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.297 1.845 7.536 1.00 0.00 H new ATOM 429 N CYS A 31 -4.377 1.747 5.357 1.00 0.00 N ATOM 430 CA CYS A 31 -5.428 2.679 5.064 1.00 0.00 C ATOM 431 C CYS A 31 -6.438 1.990 4.160 1.00 0.00 C ATOM 432 O CYS A 31 -7.536 1.697 4.616 1.00 0.00 O ATOM 433 CB CYS A 31 -4.905 3.965 4.398 1.00 0.00 C ATOM 434 SG CYS A 31 -6.087 4.801 3.284 1.00 0.00 S ATOM 0 H CYS A 31 -3.444 2.106 5.154 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.893 2.984 6.002 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.609 4.665 5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.006 3.722 3.831 1.00 0.00 H new ATOM 439 N ALA A 32 -6.046 1.700 2.919 1.00 0.00 N ATOM 440 CA ALA A 32 -6.806 0.963 1.918 1.00 0.00 C ATOM 441 C ALA A 32 -7.552 -0.189 2.560 1.00 0.00 C ATOM 442 O ALA A 32 -8.743 -0.364 2.317 1.00 0.00 O ATOM 443 CB ALA A 32 -5.896 0.451 0.807 1.00 0.00 C ATOM 0 H ALA A 32 -5.134 1.993 2.568 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.531 1.646 1.476 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.489 -0.095 0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.405 1.294 0.321 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.142 -0.213 1.231 1.00 0.00 H new ATOM 449 N LYS A 33 -6.814 -1.013 3.302 1.00 0.00 N ATOM 450 CA LYS A 33 -7.338 -2.194 3.968 1.00 0.00 C ATOM 451 C LYS A 33 -8.572 -1.845 4.787 1.00 0.00 C ATOM 452 O LYS A 33 -9.662 -2.329 4.471 1.00 0.00 O ATOM 453 CB LYS A 33 -6.239 -2.875 4.785 1.00 0.00 C ATOM 454 CG LYS A 33 -6.680 -4.294 5.117 1.00 0.00 C ATOM 455 CD LYS A 33 -5.562 -5.066 5.784 1.00 0.00 C ATOM 456 CE LYS A 33 -6.144 -6.312 6.450 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.800 -6.045 7.749 1.00 0.00 N ATOM 0 H LYS A 33 -5.816 -0.871 3.457 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.664 -2.919 3.222 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.306 -2.892 4.222 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.048 -2.315 5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.549 -4.264 5.774 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.987 -4.806 4.205 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.810 -5.350 5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.064 -4.441 6.525 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.868 -6.768 5.775 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.346 -7.039 6.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.095 -6.944 8.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.132 -5.560 8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.635 -5.443 7.599 1.00 0.00 H new ATOM 471 N HIS A 34 -8.385 -0.994 5.801 1.00 0.00 N ATOM 472 CA HIS A 34 -9.443 -0.484 6.660 1.00 0.00 C ATOM 473 C HIS A 34 -10.439 0.406 5.908 1.00 0.00 C ATOM 474 O HIS A 34 -11.521 0.662 6.433 1.00 0.00 O ATOM 475 CB HIS A 34 -8.824 0.291 7.840 1.00 0.00 C ATOM 476 CG HIS A 34 -8.995 -0.414 9.160 1.00 0.00 C ATOM 477 ND1 HIS A 34 -9.694 0.063 10.246 1.00 0.00 N ATOM 478 CD2 HIS A 34 -8.514 -1.655 9.483 1.00 0.00 C ATOM 479 CE1 HIS A 34 -9.634 -0.879 11.205 1.00 0.00 C ATOM 480 NE2 HIS A 34 -8.928 -1.941 10.785 1.00 0.00 N ATOM 0 H HIS A 34 -7.463 -0.634 6.049 1.00 0.00 H new ATOM 0 HA HIS A 34 -10.004 -1.342 7.029 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.761 0.443 7.650 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.282 1.278 7.899 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.922 -2.296 8.846 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -10.091 -0.793 12.180 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -8.732 -2.791 11.314 1.00 0.00 H new ATOM 488 N GLU A 35 -10.084 0.898 4.714 1.00 0.00 N ATOM 489 CA GLU A 35 -10.962 1.725 3.911 1.00 0.00 C ATOM 490 C GLU A 35 -11.981 0.804 3.232 1.00 0.00 C ATOM 491 O GLU A 35 -13.158 0.801 3.584 1.00 0.00 O ATOM 492 CB GLU A 35 -10.132 2.616 2.959 1.00 0.00 C ATOM 493 CG GLU A 35 -10.827 3.847 2.390 1.00 0.00 C ATOM 494 CD GLU A 35 -11.404 3.599 0.993 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.383 2.828 0.897 1.00 0.00 O ATOM 496 OE2 GLU A 35 -10.827 4.164 0.039 1.00 0.00 O ATOM 0 H GLU A 35 -9.174 0.727 4.286 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.531 2.434 4.512 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.241 2.945 3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.795 2.000 2.125 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.629 4.151 3.062 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.118 4.673 2.346 1.00 0.00 H new ATOM 503 N GLY A 36 -11.508 -0.051 2.328 1.00 0.00 N ATOM 504 CA GLY A 36 -12.351 -0.885 1.492 1.00 0.00 C ATOM 505 C GLY A 36 -11.621 -2.103 0.943 1.00 0.00 C ATOM 506 O GLY A 36 -12.045 -2.620 -0.087 1.00 0.00 O ATOM 0 H GLY A 36 -10.511 -0.182 2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.214 -1.215 2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.732 -0.291 0.661 1.00 0.00 H new ATOM 510 N ASN A 37 -10.542 -2.576 1.587 1.00 0.00 N ATOM 511 CA ASN A 37 -9.773 -3.709 1.072 1.00 0.00 C ATOM 512 C ASN A 37 -9.626 -4.775 2.161 1.00 0.00 C ATOM 513 O ASN A 37 -8.505 -5.096 2.525 1.00 0.00 O ATOM 514 CB ASN A 37 -8.413 -3.232 0.491 1.00 0.00 C ATOM 515 CG ASN A 37 -7.915 -4.110 -0.649 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.466 -5.164 -0.940 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.842 -3.692 -1.310 1.00 0.00 N ATOM 0 H ASN A 37 -10.187 -2.190 2.462 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.309 -4.172 0.243 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.515 -2.207 0.135 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.668 -3.221 1.286 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.464 -4.252 -2.074 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.396 -2.811 -1.054 1.00 0.00 H new ATOM 524 N PRO A 38 -10.700 -5.376 2.705 1.00 0.00 N ATOM 525 CA PRO A 38 -10.571 -6.323 3.815 1.00 0.00 C ATOM 526 C PRO A 38 -9.729 -7.563 3.459 1.00 0.00 C ATOM 527 O PRO A 38 -9.240 -8.240 4.359 1.00 0.00 O ATOM 528 CB PRO A 38 -12.011 -6.682 4.201 1.00 0.00 C ATOM 529 CG PRO A 38 -12.808 -6.434 2.918 1.00 0.00 C ATOM 530 CD PRO A 38 -12.088 -5.242 2.292 1.00 0.00 C ATOM 0 HA PRO A 38 -10.027 -5.879 4.649 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.091 -7.719 4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.371 -6.062 5.022 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.796 -7.304 2.261 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.853 -6.209 3.129 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.179 -5.253 1.206 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.513 -4.299 2.638 1.00 0.00 H new ATOM 538 N ASP A 39 -9.536 -7.822 2.160 1.00 0.00 N ATOM 539 CA ASP A 39 -8.711 -8.881 1.578 1.00 0.00 C ATOM 540 C ASP A 39 -7.217 -8.556 1.582 1.00 0.00 C ATOM 541 O ASP A 39 -6.392 -9.470 1.529 1.00 0.00 O ATOM 542 CB ASP A 39 -9.130 -9.048 0.111 1.00 0.00 C ATOM 543 CG ASP A 39 -9.491 -10.497 -0.217 1.00 0.00 C ATOM 544 OD1 ASP A 39 -10.435 -11.007 0.428 1.00 0.00 O ATOM 545 OD2 ASP A 39 -8.836 -11.074 -1.112 1.00 0.00 O ATOM 0 H ASP A 39 -9.985 -7.256 1.440 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.863 -9.777 2.180 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.985 -8.405 -0.098 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.318 -8.720 -0.538 1.00 0.00 H new ATOM 550 N LEU A 40 -6.854 -7.267 1.571 1.00 0.00 N ATOM 551 CA LEU A 40 -5.469 -6.841 1.639 1.00 0.00 C ATOM 552 C LEU A 40 -4.960 -7.242 2.999 1.00 0.00 C ATOM 553 O LEU A 40 -5.742 -7.329 3.940 1.00 0.00 O ATOM 554 CB LEU A 40 -5.405 -5.332 1.355 1.00 0.00 C ATOM 555 CG LEU A 40 -4.237 -4.513 1.906 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.866 -4.984 1.435 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.393 -3.029 1.537 1.00 0.00 C ATOM 0 H LEU A 40 -7.520 -6.497 1.514 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.829 -7.311 0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.414 -5.202 0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.324 -4.888 1.737 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.278 -4.657 2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.094 -4.350 1.871 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.708 -6.016 1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.814 -4.923 0.348 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.552 -2.464 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.416 -2.924 0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.322 -2.645 1.958 1.00 0.00 H new ATOM 569 N VAL A 41 -3.659 -7.463 3.119 1.00 0.00 N ATOM 570 CA VAL A 41 -2.985 -7.776 4.355 1.00 0.00 C ATOM 571 C VAL A 41 -1.556 -7.239 4.217 1.00 0.00 C ATOM 572 O VAL A 41 -1.012 -7.206 3.106 1.00 0.00 O ATOM 573 CB VAL A 41 -3.045 -9.299 4.593 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.471 -9.862 4.672 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.318 -10.111 3.520 1.00 0.00 C ATOM 0 H VAL A 41 -3.025 -7.426 2.321 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.453 -7.315 5.225 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.548 -9.406 5.557 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.429 -10.938 4.841 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.005 -9.387 5.495 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.994 -9.662 3.737 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.400 -11.173 3.750 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.769 -9.914 2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.266 -9.825 3.497 1.00 0.00 H new ATOM 585 N GLN A 42 -0.940 -6.830 5.332 1.00 0.00 N ATOM 586 CA GLN A 42 0.490 -6.552 5.375 1.00 0.00 C ATOM 587 C GLN A 42 1.205 -7.901 5.314 1.00 0.00 C ATOM 588 O GLN A 42 1.521 -8.491 6.345 1.00 0.00 O ATOM 589 CB GLN A 42 0.860 -5.739 6.632 1.00 0.00 C ATOM 590 CG GLN A 42 2.364 -5.396 6.736 1.00 0.00 C ATOM 591 CD GLN A 42 2.872 -4.430 5.665 1.00 0.00 C ATOM 592 OE1 GLN A 42 2.112 -3.727 5.010 1.00 0.00 O ATOM 593 NE2 GLN A 42 4.183 -4.363 5.471 1.00 0.00 N ATOM 0 H GLN A 42 -1.419 -6.685 6.221 1.00 0.00 H new ATOM 0 HA GLN A 42 0.799 -5.934 4.532 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.285 -4.813 6.636 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.564 -6.302 7.517 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.558 -4.964 7.718 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.939 -6.320 6.675 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.810 -4.951 6.020 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.563 -3.723 4.773 1.00 0.00 H new ATOM 602 N VAL A 43 1.426 -8.401 4.097 1.00 0.00 N ATOM 603 CA VAL A 43 2.225 -9.585 3.850 1.00 0.00 C ATOM 604 C VAL A 43 3.621 -9.397 4.438 1.00 0.00 C ATOM 605 O VAL A 43 4.109 -10.291 5.126 1.00 0.00 O ATOM 606 CB VAL A 43 2.283 -9.953 2.348 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.083 -10.820 1.966 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.296 -8.735 1.403 1.00 0.00 C ATOM 0 H VAL A 43 1.046 -7.983 3.248 1.00 0.00 H new ATOM 0 HA VAL A 43 1.744 -10.427 4.348 1.00 0.00 H new ATOM 0 HB VAL A 43 3.225 -10.486 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.138 -11.071 0.907 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.093 -11.736 2.557 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.161 -10.272 2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.337 -9.077 0.369 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.391 -8.147 1.555 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.169 -8.118 1.616 1.00 0.00 H new ATOM 618 N HIS A 44 4.228 -8.233 4.164 1.00 0.00 N ATOM 619 CA HIS A 44 5.579 -7.798 4.515 1.00 0.00 C ATOM 620 C HIS A 44 5.882 -6.551 3.670 1.00 0.00 C ATOM 621 O HIS A 44 5.296 -6.359 2.605 1.00 0.00 O ATOM 622 CB HIS A 44 6.567 -8.965 4.317 1.00 0.00 C ATOM 623 CG HIS A 44 7.983 -8.641 3.923 1.00 0.00 C ATOM 624 ND1 HIS A 44 8.449 -8.621 2.631 1.00 0.00 N ATOM 625 CD2 HIS A 44 9.042 -8.383 4.755 1.00 0.00 C ATOM 626 CE1 HIS A 44 9.761 -8.331 2.680 1.00 0.00 C ATOM 627 NE2 HIS A 44 10.172 -8.202 3.950 1.00 0.00 N ATOM 0 H HIS A 44 3.736 -7.508 3.642 1.00 0.00 H new ATOM 0 HA HIS A 44 5.677 -7.521 5.564 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.602 -9.533 5.247 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.153 -9.626 3.556 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.010 -8.329 5.833 1.00 0.00 H new ATOM 0 HE1 HIS A 44 10.397 -8.217 1.815 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.122 -8.010 4.267 1.00 0.00 H new ATOM 635 N GLU A 45 6.733 -5.667 4.193 1.00 0.00 N ATOM 636 CA GLU A 45 7.207 -4.435 3.571 1.00 0.00 C ATOM 637 C GLU A 45 8.117 -4.729 2.366 1.00 0.00 C ATOM 638 O GLU A 45 8.280 -5.874 1.956 1.00 0.00 O ATOM 639 CB GLU A 45 7.928 -3.570 4.628 1.00 0.00 C ATOM 640 CG GLU A 45 9.227 -4.175 5.205 1.00 0.00 C ATOM 641 CD GLU A 45 9.031 -5.192 6.345 1.00 0.00 C ATOM 642 OE1 GLU A 45 7.868 -5.586 6.611 1.00 0.00 O ATOM 643 OE2 GLU A 45 10.058 -5.572 6.943 1.00 0.00 O ATOM 0 H GLU A 45 7.133 -5.803 5.121 1.00 0.00 H new ATOM 0 HA GLU A 45 6.350 -3.880 3.189 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.164 -2.604 4.182 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.238 -3.382 5.451 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.772 -4.662 4.396 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.856 -3.363 5.569 1.00 0.00 H new ATOM 650 N GLY A 46 8.729 -3.688 1.792 1.00 0.00 N ATOM 651 CA GLY A 46 9.608 -3.817 0.636 1.00 0.00 C ATOM 652 C GLY A 46 8.790 -4.067 -0.640 1.00 0.00 C ATOM 653 O GLY A 46 7.752 -4.728 -0.598 1.00 0.00 O ATOM 0 H GLY A 46 8.625 -2.728 2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.203 -2.911 0.522 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.307 -4.639 0.793 1.00 0.00 H new ATOM 657 N PRO A 47 9.178 -3.496 -1.788 1.00 0.00 N ATOM 658 CA PRO A 47 8.378 -3.607 -2.996 1.00 0.00 C ATOM 659 C PRO A 47 8.593 -4.976 -3.659 1.00 0.00 C ATOM 660 O PRO A 47 9.701 -5.512 -3.627 1.00 0.00 O ATOM 661 CB PRO A 47 8.853 -2.436 -3.848 1.00 0.00 C ATOM 662 CG PRO A 47 10.336 -2.304 -3.493 1.00 0.00 C ATOM 663 CD PRO A 47 10.353 -2.664 -2.007 1.00 0.00 C ATOM 0 HA PRO A 47 7.303 -3.557 -2.825 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.712 -2.632 -4.911 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.303 -1.524 -3.616 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.956 -2.980 -4.082 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.708 -1.295 -3.670 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.266 -3.199 -1.744 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.319 -1.768 -1.387 1.00 0.00 H new ATOM 671 N CYS A 48 7.530 -5.549 -4.244 1.00 0.00 N ATOM 672 CA CYS A 48 7.632 -6.827 -4.960 1.00 0.00 C ATOM 673 C CYS A 48 8.087 -6.608 -6.400 1.00 0.00 C ATOM 674 O CYS A 48 8.913 -7.373 -6.892 1.00 0.00 O ATOM 675 CB CYS A 48 6.294 -7.577 -4.961 1.00 0.00 C ATOM 676 SG CYS A 48 5.911 -8.441 -3.421 1.00 0.00 S ATOM 0 H CYS A 48 6.592 -5.147 -4.235 1.00 0.00 H new ATOM 0 HA CYS A 48 8.372 -7.431 -4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.495 -6.866 -5.171 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.299 -8.301 -5.776 1.00 0.00 H new