USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 28 THR OG1 : rot -101:sc= 0.853 USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 1 THR N :NH3+ 158:sc= 0.148 (180deg=0.0565) USER MOD Set 2.2: A 2 THR OG1 : rot -160:sc= 0.902 USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0236 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -44:sc= 1.24 USER MOD Single : A 12 ASN : amide:sc= -0.0827 K(o=-0.083,f=-0.97) USER MOD Single : A 14 ASN : amide:sc= -0.0425 K(o=-0.043,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.132 K(o=-0.13,f=-8.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.494 -4.402 6.111 1.00 0.00 N ATOM 2 CA THR A 1 1.947 -4.402 6.111 1.00 0.00 C ATOM 3 C THR A 1 2.481 -3.881 4.775 1.00 0.00 C ATOM 4 O THR A 1 3.125 -4.618 4.030 1.00 0.00 O ATOM 5 CB THR A 1 2.420 -5.819 6.443 1.00 0.00 C ATOM 6 OG1 THR A 1 1.800 -6.108 7.693 1.00 0.00 O ATOM 7 CG2 THR A 1 3.918 -5.880 6.747 1.00 0.00 C ATOM 0 H1 THR A 1 0.147 -5.074 6.824 1.00 0.00 H new ATOM 0 H2 THR A 1 0.147 -3.448 6.337 1.00 0.00 H new ATOM 0 H3 THR A 1 0.147 -4.684 5.172 1.00 0.00 H new ATOM 0 HA THR A 1 2.342 -3.726 6.869 1.00 0.00 H new ATOM 0 HB THR A 1 2.192 -6.482 5.609 1.00 0.00 H new ATOM 0 HG1 THR A 1 2.052 -7.010 7.982 1.00 0.00 H new ATOM 0 HG21 THR A 1 4.201 -6.907 6.976 1.00 0.00 H new ATOM 0 HG22 THR A 1 4.480 -5.534 5.880 1.00 0.00 H new ATOM 0 HG23 THR A 1 4.142 -5.243 7.602 1.00 0.00 H new ATOM 15 N THR A 2 2.192 -2.615 4.513 1.00 0.00 N ATOM 16 CA THR A 2 2.634 -1.987 3.279 1.00 0.00 C ATOM 17 C THR A 2 3.096 -0.553 3.547 1.00 0.00 C ATOM 18 O THR A 2 2.683 0.063 4.528 1.00 0.00 O ATOM 19 CB THR A 2 1.492 -2.078 2.266 1.00 0.00 C ATOM 20 OG1 THR A 2 0.327 -2.248 3.070 1.00 0.00 O ATOM 21 CG2 THR A 2 1.554 -3.355 1.426 1.00 0.00 C ATOM 0 H THR A 2 1.657 -2.007 5.134 1.00 0.00 H new ATOM 0 HA THR A 2 3.499 -2.502 2.861 1.00 0.00 H new ATOM 0 HB THR A 2 1.521 -1.209 1.608 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.394 -2.626 2.525 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.721 -3.369 0.723 1.00 0.00 H new ATOM 0 HG22 THR A 2 2.494 -3.383 0.875 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.492 -4.224 2.080 1.00 0.00 H new ATOM 29 N CYS A 3 3.948 -0.064 2.658 1.00 0.00 N ATOM 30 CA CYS A 3 4.470 1.286 2.786 1.00 0.00 C ATOM 31 C CYS A 3 4.330 1.986 1.433 1.00 0.00 C ATOM 32 O CYS A 3 4.408 1.344 0.387 1.00 0.00 O ATOM 33 CB CYS A 3 5.918 1.287 3.282 1.00 0.00 C ATOM 34 SG CYS A 3 6.106 1.347 5.101 1.00 0.00 S ATOM 0 H CYS A 3 4.290 -0.578 1.846 1.00 0.00 H new ATOM 0 HA CYS A 3 3.897 1.831 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.416 0.392 2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.435 2.143 2.849 1.00 0.00 H new ATOM 39 N CYS A 4 4.125 3.294 1.497 1.00 0.00 N ATOM 40 CA CYS A 4 3.973 4.088 0.290 1.00 0.00 C ATOM 41 C CYS A 4 4.714 5.411 0.489 1.00 0.00 C ATOM 42 O CYS A 4 4.998 5.804 1.620 1.00 0.00 O ATOM 43 CB CYS A 4 2.500 4.306 -0.062 1.00 0.00 C ATOM 44 SG CYS A 4 1.347 3.090 0.675 1.00 0.00 S ATOM 0 H CYS A 4 4.061 3.823 2.366 1.00 0.00 H new ATOM 0 HA CYS A 4 4.406 3.554 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.208 5.305 0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.392 4.277 -1.146 1.00 0.00 H new ATOM 49 N PRO A 5 5.015 6.080 -0.657 1.00 0.00 N ATOM 50 CA PRO A 5 5.718 7.351 -0.619 1.00 0.00 C ATOM 51 C PRO A 5 4.788 8.478 -0.164 1.00 0.00 C ATOM 52 O PRO A 5 5.238 9.455 0.432 1.00 0.00 O ATOM 53 CB PRO A 5 6.246 7.550 -2.030 1.00 0.00 C ATOM 54 CG PRO A 5 5.432 6.621 -2.915 1.00 0.00 C ATOM 55 CD PRO A 5 4.695 5.645 -2.013 1.00 0.00 C ATOM 0 HA PRO A 5 6.535 7.359 0.103 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.135 8.587 -2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.308 7.312 -2.087 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.726 7.191 -3.519 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.083 6.085 -3.606 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.621 5.672 -2.194 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.022 4.620 -2.188 1.00 0.00 H new ATOM 63 N SER A 6 3.509 8.304 -0.464 1.00 0.00 N ATOM 64 CA SER A 6 2.513 9.295 -0.093 1.00 0.00 C ATOM 65 C SER A 6 1.435 8.651 0.781 1.00 0.00 C ATOM 66 O SER A 6 1.118 7.474 0.615 1.00 0.00 O ATOM 67 CB SER A 6 1.882 9.931 -1.333 1.00 0.00 C ATOM 68 OG SER A 6 1.106 8.996 -2.077 1.00 0.00 O ATOM 0 H SER A 6 3.140 7.492 -0.959 1.00 0.00 H new ATOM 0 HA SER A 6 3.008 10.083 0.474 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.251 10.766 -1.030 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.667 10.339 -1.970 1.00 0.00 H new ATOM 0 HG SER A 6 0.719 9.441 -2.859 1.00 0.00 H new ATOM 74 N ILE A 7 0.900 9.451 1.692 1.00 0.00 N ATOM 75 CA ILE A 7 -0.136 8.973 2.591 1.00 0.00 C ATOM 76 C ILE A 7 -1.436 8.780 1.808 1.00 0.00 C ATOM 77 O ILE A 7 -2.297 8.000 2.211 1.00 0.00 O ATOM 78 CB ILE A 7 -0.275 9.910 3.793 1.00 0.00 C ATOM 79 CG1 ILE A 7 -0.848 11.264 3.369 1.00 0.00 C ATOM 80 CG2 ILE A 7 1.057 10.057 4.531 1.00 0.00 C ATOM 81 CD1 ILE A 7 -1.160 12.134 4.589 1.00 0.00 C ATOM 0 H ILE A 7 1.165 10.427 1.827 1.00 0.00 H new ATOM 0 HA ILE A 7 0.135 8.001 3.003 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.983 9.465 4.493 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.136 11.778 2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.755 11.112 2.785 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.930 10.728 5.381 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.386 9.080 4.886 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.805 10.468 3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.566 13.090 4.260 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.891 11.628 5.220 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.246 12.304 5.158 1.00 0.00 H new ATOM 93 N VAL A 8 -1.537 9.504 0.704 1.00 0.00 N ATOM 94 CA VAL A 8 -2.718 9.423 -0.139 1.00 0.00 C ATOM 95 C VAL A 8 -2.819 8.016 -0.732 1.00 0.00 C ATOM 96 O VAL A 8 -3.913 7.467 -0.854 1.00 0.00 O ATOM 97 CB VAL A 8 -2.677 10.519 -1.206 1.00 0.00 C ATOM 98 CG1 VAL A 8 -3.781 10.315 -2.245 1.00 0.00 C ATOM 99 CG2 VAL A 8 -2.772 11.907 -0.569 1.00 0.00 C ATOM 0 H VAL A 8 -0.820 10.150 0.373 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.619 9.595 0.449 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.718 10.451 -1.720 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.729 11.108 -2.991 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.648 9.349 -2.732 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.753 10.343 -1.753 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.741 12.668 -1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.708 11.991 -0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.935 12.052 0.114 1.00 0.00 H new ATOM 109 N ALA A 9 -1.664 7.472 -1.085 1.00 0.00 N ATOM 110 CA ALA A 9 -1.608 6.140 -1.662 1.00 0.00 C ATOM 111 C ALA A 9 -2.011 5.113 -0.603 1.00 0.00 C ATOM 112 O ALA A 9 -2.635 4.101 -0.919 1.00 0.00 O ATOM 113 CB ALA A 9 -0.207 5.883 -2.220 1.00 0.00 C ATOM 0 H ALA A 9 -0.759 7.930 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.310 6.052 -2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.165 4.883 -2.653 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.019 6.621 -2.989 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.525 5.961 -1.416 1.00 0.00 H new ATOM 119 N ARG A 10 -1.639 5.408 0.634 1.00 0.00 N ATOM 120 CA ARG A 10 -1.954 4.523 1.742 1.00 0.00 C ATOM 121 C ARG A 10 -3.447 4.593 2.070 1.00 0.00 C ATOM 122 O ARG A 10 -4.049 3.593 2.456 1.00 0.00 O ATOM 123 CB ARG A 10 -1.147 4.892 2.989 1.00 0.00 C ATOM 124 CG ARG A 10 -0.760 3.642 3.782 1.00 0.00 C ATOM 125 CD ARG A 10 0.247 3.981 4.882 1.00 0.00 C ATOM 126 NE ARG A 10 1.532 4.400 4.280 1.00 0.00 N ATOM 127 CZ ARG A 10 2.653 4.621 4.980 1.00 0.00 C ATOM 128 NH1 ARG A 10 2.696 4.330 6.287 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.732 5.134 4.373 1.00 0.00 N ATOM 0 H ARG A 10 -1.122 6.248 0.893 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.692 3.509 1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.248 5.435 2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.732 5.561 3.620 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.651 3.197 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.333 2.898 3.110 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.146 4.779 5.513 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.402 3.114 5.524 1.00 0.00 H new ATOM 0 HE ARG A 10 1.567 4.529 3.269 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.875 3.940 6.750 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.550 4.498 6.819 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.700 5.356 3.378 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.585 5.302 4.906 1.00 0.00 H new ATOM 143 N SER A 11 -4.001 5.785 1.904 1.00 0.00 N ATOM 144 CA SER A 11 -5.412 5.999 2.178 1.00 0.00 C ATOM 145 C SER A 11 -6.263 5.296 1.118 1.00 0.00 C ATOM 146 O SER A 11 -7.351 4.807 1.416 1.00 0.00 O ATOM 147 CB SER A 11 -5.745 7.492 2.220 1.00 0.00 C ATOM 148 OG SER A 11 -5.820 8.059 0.915 1.00 0.00 O ATOM 0 H SER A 11 -3.498 6.613 1.583 1.00 0.00 H new ATOM 0 HA SER A 11 -5.638 5.576 3.157 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.695 7.637 2.734 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.986 8.017 2.800 1.00 0.00 H new ATOM 0 HG SER A 11 -5.065 7.742 0.377 1.00 0.00 H new ATOM 154 N ASN A 12 -5.734 5.268 -0.096 1.00 0.00 N ATOM 155 CA ASN A 12 -6.432 4.632 -1.201 1.00 0.00 C ATOM 156 C ASN A 12 -6.305 3.113 -1.072 1.00 0.00 C ATOM 157 O ASN A 12 -7.196 2.375 -1.491 1.00 0.00 O ATOM 158 CB ASN A 12 -5.827 5.045 -2.545 1.00 0.00 C ATOM 159 CG ASN A 12 -6.022 6.541 -2.798 1.00 0.00 C ATOM 160 OD1 ASN A 12 -6.970 7.156 -2.338 1.00 0.00 O ATOM 161 ND2 ASN A 12 -5.075 7.090 -3.553 1.00 0.00 N ATOM 0 H ASN A 12 -4.831 5.675 -0.339 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.476 4.943 -1.165 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.764 4.806 -2.558 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.292 4.473 -3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.115 8.084 -3.779 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.308 6.517 -3.906 1.00 0.00 H new ATOM 168 N PHE A 13 -5.192 2.691 -0.492 1.00 0.00 N ATOM 169 CA PHE A 13 -4.938 1.273 -0.302 1.00 0.00 C ATOM 170 C PHE A 13 -5.939 0.662 0.680 1.00 0.00 C ATOM 171 O PHE A 13 -6.132 -0.552 0.701 1.00 0.00 O ATOM 172 CB PHE A 13 -3.528 1.145 0.279 1.00 0.00 C ATOM 173 CG PHE A 13 -2.956 -0.273 0.218 1.00 0.00 C ATOM 174 CD1 PHE A 13 -3.324 -1.195 1.148 1.00 0.00 C ATOM 175 CD2 PHE A 13 -2.080 -0.611 -0.766 1.00 0.00 C ATOM 176 CE1 PHE A 13 -2.793 -2.511 1.091 1.00 0.00 C ATOM 177 CE2 PHE A 13 -1.549 -1.927 -0.822 1.00 0.00 C ATOM 178 CZ PHE A 13 -1.917 -2.849 0.107 1.00 0.00 C ATOM 0 H PHE A 13 -4.455 3.306 -0.147 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.036 0.748 -1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.861 1.818 -0.260 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.543 1.475 1.318 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.020 -0.926 1.929 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.788 0.121 -1.504 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.085 -3.243 1.829 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.853 -2.195 -1.603 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.514 -3.850 0.064 1.00 0.00 H new ATOM 188 N ASN A 14 -6.550 1.533 1.471 1.00 0.00 N ATOM 189 CA ASN A 14 -7.526 1.095 2.453 1.00 0.00 C ATOM 190 C ASN A 14 -8.677 0.383 1.739 1.00 0.00 C ATOM 191 O ASN A 14 -9.349 -0.462 2.328 1.00 0.00 O ATOM 192 CB ASN A 14 -8.109 2.285 3.219 1.00 0.00 C ATOM 193 CG ASN A 14 -7.053 2.926 4.121 1.00 0.00 C ATOM 194 OD1 ASN A 14 -6.013 2.356 4.406 1.00 0.00 O ATOM 195 ND2 ASN A 14 -7.377 4.142 4.553 1.00 0.00 N ATOM 0 H ASN A 14 -6.387 2.540 1.451 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.024 0.427 3.153 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.488 3.025 2.514 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.955 1.955 3.821 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.738 4.654 5.161 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.264 4.562 4.276 1.00 0.00 H new ATOM 202 N VAL A 15 -8.869 0.751 0.481 1.00 0.00 N ATOM 203 CA VAL A 15 -9.927 0.157 -0.319 1.00 0.00 C ATOM 204 C VAL A 15 -9.642 -1.334 -0.508 1.00 0.00 C ATOM 205 O VAL A 15 -10.567 -2.139 -0.602 1.00 0.00 O ATOM 206 CB VAL A 15 -10.067 0.911 -1.643 1.00 0.00 C ATOM 207 CG1 VAL A 15 -11.117 0.253 -2.540 1.00 0.00 C ATOM 208 CG2 VAL A 15 -10.397 2.386 -1.402 1.00 0.00 C ATOM 0 H VAL A 15 -8.310 1.453 -0.004 1.00 0.00 H new ATOM 0 HA VAL A 15 -10.886 0.242 0.192 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.108 0.863 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.197 0.808 -3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.822 -0.774 -2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -12.082 0.255 -2.033 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.491 2.899 -2.359 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -11.336 2.464 -0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -9.599 2.847 -0.820 1.00 0.00 H new ATOM 218 N CYS A 16 -8.358 -1.657 -0.558 1.00 0.00 N ATOM 219 CA CYS A 16 -7.940 -3.038 -0.733 1.00 0.00 C ATOM 220 C CYS A 16 -8.082 -3.757 0.610 1.00 0.00 C ATOM 221 O CYS A 16 -8.385 -4.949 0.651 1.00 0.00 O ATOM 222 CB CYS A 16 -6.516 -3.132 -1.284 1.00 0.00 C ATOM 223 SG CYS A 16 -6.383 -2.965 -3.101 1.00 0.00 S ATOM 0 H CYS A 16 -7.593 -0.986 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.578 -3.523 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.909 -2.357 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.090 -4.091 -0.989 1.00 0.00 H new ATOM 228 N ARG A 17 -7.856 -3.003 1.675 1.00 0.00 N ATOM 229 CA ARG A 17 -7.955 -3.554 3.016 1.00 0.00 C ATOM 230 C ARG A 17 -9.412 -3.877 3.352 1.00 0.00 C ATOM 231 O ARG A 17 -9.693 -4.868 4.024 1.00 0.00 O ATOM 232 CB ARG A 17 -7.405 -2.575 4.056 1.00 0.00 C ATOM 233 CG ARG A 17 -5.895 -2.389 3.888 1.00 0.00 C ATOM 234 CD ARG A 17 -5.323 -1.516 5.007 1.00 0.00 C ATOM 235 NE ARG A 17 -4.076 -0.862 4.551 1.00 0.00 N ATOM 236 CZ ARG A 17 -2.917 -1.507 4.358 1.00 0.00 C ATOM 237 NH1 ARG A 17 -2.805 -2.799 4.694 1.00 0.00 N ATOM 238 NH2 ARG A 17 -1.870 -0.859 3.830 1.00 0.00 N ATOM 0 H ARG A 17 -7.605 -2.015 1.637 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.361 -4.468 3.043 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.907 -1.613 3.956 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.620 -2.945 5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.402 -3.361 3.892 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.687 -1.930 2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.053 -0.761 5.300 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.123 -2.125 5.888 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.100 0.142 4.373 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.602 -3.292 5.097 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.923 -3.290 4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.955 0.125 3.575 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.988 -1.350 3.683 1.00 0.00 H new ATOM 252 N LEU A 18 -10.301 -3.022 2.868 1.00 0.00 N ATOM 253 CA LEU A 18 -11.723 -3.204 3.108 1.00 0.00 C ATOM 254 C LEU A 18 -12.237 -4.360 2.248 1.00 0.00 C ATOM 255 O LEU A 18 -11.583 -4.762 1.286 1.00 0.00 O ATOM 256 CB LEU A 18 -12.476 -1.890 2.886 1.00 0.00 C ATOM 257 CG LEU A 18 -12.769 -1.065 4.141 1.00 0.00 C ATOM 258 CD1 LEU A 18 -11.480 -0.495 4.735 1.00 0.00 C ATOM 259 CD2 LEU A 18 -13.799 0.028 3.850 1.00 0.00 C ATOM 0 H LEU A 18 -10.064 -2.201 2.311 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.902 -3.476 4.148 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.897 -1.274 2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -13.422 -2.115 2.394 1.00 0.00 H new ATOM 0 HG LEU A 18 -13.204 -1.726 4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.716 0.087 5.626 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.810 -1.312 5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.994 0.147 4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.989 0.600 4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -13.415 0.693 3.076 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -14.728 -0.429 3.508 1.00 0.00 H new ATOM 271 N PRO A 19 -13.434 -4.876 2.635 1.00 0.00 N ATOM 272 CA PRO A 19 -14.043 -5.978 1.910 1.00 0.00 C ATOM 273 C PRO A 19 -14.639 -5.500 0.584 1.00 0.00 C ATOM 274 O PRO A 19 -15.069 -6.311 -0.235 1.00 0.00 O ATOM 275 CB PRO A 19 -15.086 -6.545 2.860 1.00 0.00 C ATOM 276 CG PRO A 19 -15.345 -5.458 3.891 1.00 0.00 C ATOM 277 CD PRO A 19 -14.236 -4.426 3.768 1.00 0.00 C ATOM 0 HA PRO A 19 -13.322 -6.745 1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -16.001 -6.803 2.327 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -14.726 -7.457 3.336 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -16.317 -4.995 3.722 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -15.363 -5.881 4.895 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -14.641 -3.429 3.595 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -13.640 -4.375 4.679 1.00 0.00 H new ATOM 285 N GLY A 20 -14.644 -4.186 0.414 1.00 0.00 N ATOM 286 CA GLY A 20 -15.180 -3.591 -0.798 1.00 0.00 C ATOM 287 C GLY A 20 -14.582 -4.250 -2.043 1.00 0.00 C ATOM 288 O GLY A 20 -15.275 -4.966 -2.763 1.00 0.00 O ATOM 0 H GLY A 20 -14.285 -3.517 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.265 -3.698 -0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.965 -2.522 -0.809 1.00 0.00 H new ATOM 292 N THR A 21 -13.302 -3.983 -2.257 1.00 0.00 N ATOM 293 CA THR A 21 -12.603 -4.541 -3.403 1.00 0.00 C ATOM 294 C THR A 21 -11.729 -5.720 -2.972 1.00 0.00 C ATOM 295 O THR A 21 -12.155 -6.872 -3.041 1.00 0.00 O ATOM 296 CB THR A 21 -11.815 -3.413 -4.071 1.00 0.00 C ATOM 297 OG1 THR A 21 -12.820 -2.573 -4.633 1.00 0.00 O ATOM 298 CG2 THR A 21 -11.014 -3.896 -5.282 1.00 0.00 C ATOM 0 H THR A 21 -12.731 -3.388 -1.657 1.00 0.00 H new ATOM 0 HA THR A 21 -13.302 -4.946 -4.134 1.00 0.00 H new ATOM 0 HB THR A 21 -11.139 -2.963 -3.344 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.396 -1.814 -5.085 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.473 -3.056 -5.719 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.304 -4.661 -4.967 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.694 -4.316 -6.024 1.00 0.00 H new ATOM 306 N SER A 22 -10.522 -5.392 -2.536 1.00 0.00 N ATOM 307 CA SER A 22 -9.584 -6.409 -2.093 1.00 0.00 C ATOM 308 C SER A 22 -8.977 -7.123 -3.303 1.00 0.00 C ATOM 309 O SER A 22 -7.758 -7.154 -3.463 1.00 0.00 O ATOM 310 CB SER A 22 -10.263 -7.419 -1.166 1.00 0.00 C ATOM 311 OG SER A 22 -9.344 -8.002 -0.246 1.00 0.00 O ATOM 0 H SER A 22 -10.172 -4.436 -2.480 1.00 0.00 H new ATOM 0 HA SER A 22 -8.789 -5.919 -1.531 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.063 -6.924 -0.615 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.726 -8.205 -1.763 1.00 0.00 H new ATOM 0 HG SER A 22 -9.817 -8.640 0.329 1.00 0.00 H new ATOM 317 N GLU A 23 -9.856 -7.680 -4.123 1.00 0.00 N ATOM 318 CA GLU A 23 -9.422 -8.392 -5.313 1.00 0.00 C ATOM 319 C GLU A 23 -8.260 -7.653 -5.980 1.00 0.00 C ATOM 320 O GLU A 23 -7.157 -8.187 -6.079 1.00 0.00 O ATOM 321 CB GLU A 23 -10.583 -8.584 -6.291 1.00 0.00 C ATOM 322 CG GLU A 23 -11.528 -9.688 -5.811 1.00 0.00 C ATOM 323 CD GLU A 23 -12.676 -9.896 -6.801 1.00 0.00 C ATOM 324 OE1 GLU A 23 -12.957 -9.008 -7.620 1.00 0.00 O ATOM 325 OE2 GLU A 23 -13.285 -11.029 -6.699 1.00 0.00 O ATOM 0 H GLU A 23 -10.867 -7.653 -3.987 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.074 -9.381 -5.014 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -11.134 -7.649 -6.395 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -10.194 -8.837 -7.277 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.974 -10.619 -5.690 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.930 -9.427 -4.832 1.00 0.00 H new ATOM 333 N ALA A 24 -8.549 -6.437 -6.419 1.00 0.00 N ATOM 334 CA ALA A 24 -7.541 -5.619 -7.073 1.00 0.00 C ATOM 335 C ALA A 24 -6.378 -5.382 -6.108 1.00 0.00 C ATOM 336 O ALA A 24 -6.591 -5.132 -4.923 1.00 0.00 O ATOM 337 CB ALA A 24 -8.177 -4.313 -7.553 1.00 0.00 C ATOM 0 H ALA A 24 -9.466 -5.998 -6.335 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.142 -6.129 -7.950 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.422 -3.699 -8.043 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.977 -4.536 -8.258 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.586 -3.772 -6.699 1.00 0.00 H new ATOM 343 N ILE A 25 -5.173 -5.469 -6.652 1.00 0.00 N ATOM 344 CA ILE A 25 -3.975 -5.266 -5.854 1.00 0.00 C ATOM 345 C ILE A 25 -3.594 -3.785 -5.881 1.00 0.00 C ATOM 346 O ILE A 25 -3.327 -3.228 -6.945 1.00 0.00 O ATOM 347 CB ILE A 25 -2.856 -6.198 -6.323 1.00 0.00 C ATOM 348 CG1 ILE A 25 -3.348 -7.644 -6.416 1.00 0.00 C ATOM 349 CG2 ILE A 25 -1.624 -6.069 -5.425 1.00 0.00 C ATOM 350 CD1 ILE A 25 -2.372 -8.504 -7.220 1.00 0.00 C ATOM 0 H ILE A 25 -5.000 -5.677 -7.635 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.162 -5.528 -4.812 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.557 -5.895 -7.327 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.463 -8.058 -5.414 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.331 -7.668 -6.886 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.843 -6.742 -5.780 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.259 -5.042 -5.453 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.891 -6.331 -4.401 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.745 -9.527 -7.271 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.278 -8.101 -8.229 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.396 -8.498 -6.734 1.00 0.00 H new ATOM 362 N CYS A 26 -3.581 -3.189 -4.698 1.00 0.00 N ATOM 363 CA CYS A 26 -3.237 -1.782 -4.572 1.00 0.00 C ATOM 364 C CYS A 26 -1.725 -1.674 -4.366 1.00 0.00 C ATOM 365 O CYS A 26 -1.193 -0.576 -4.211 1.00 0.00 O ATOM 366 CB CYS A 26 -4.017 -1.108 -3.442 1.00 0.00 C ATOM 367 SG CYS A 26 -5.837 -1.154 -3.630 1.00 0.00 S ATOM 0 H CYS A 26 -3.803 -3.654 -3.818 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.517 -1.253 -5.483 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.751 -1.588 -2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.700 -0.068 -3.371 1.00 0.00 H new ATOM 372 N ALA A 27 -1.075 -2.829 -4.372 1.00 0.00 N ATOM 373 CA ALA A 27 0.365 -2.878 -4.188 1.00 0.00 C ATOM 374 C ALA A 27 1.053 -2.785 -5.551 1.00 0.00 C ATOM 375 O ALA A 27 2.251 -3.039 -5.664 1.00 0.00 O ATOM 376 CB ALA A 27 0.740 -4.154 -3.431 1.00 0.00 C ATOM 0 H ALA A 27 -1.520 -3.738 -4.501 1.00 0.00 H new ATOM 0 HA ALA A 27 0.704 -2.032 -3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.821 -4.191 -3.293 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.249 -4.157 -2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 27 0.417 -5.024 -4.003 1.00 0.00 H new ATOM 382 N THR A 28 0.265 -2.422 -6.552 1.00 0.00 N ATOM 383 CA THR A 28 0.783 -2.293 -7.904 1.00 0.00 C ATOM 384 C THR A 28 1.285 -0.868 -8.148 1.00 0.00 C ATOM 385 O THR A 28 2.119 -0.363 -7.398 1.00 0.00 O ATOM 386 CB THR A 28 -0.318 -2.724 -8.875 1.00 0.00 C ATOM 387 OG1 THR A 28 -1.415 -1.872 -8.558 1.00 0.00 O ATOM 388 CG2 THR A 28 -0.841 -4.131 -8.579 1.00 0.00 C ATOM 0 H THR A 28 -0.729 -2.213 -6.454 1.00 0.00 H new ATOM 0 HA THR A 28 1.646 -2.940 -8.061 1.00 0.00 H new ATOM 0 HB THR A 28 0.063 -2.685 -9.896 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.059 -2.361 -8.004 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.620 -4.388 -9.297 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.023 -4.847 -8.659 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.252 -4.161 -7.570 1.00 0.00 H new ATOM 396 N TYR A 29 0.757 -0.261 -9.201 1.00 0.00 N ATOM 397 CA TYR A 29 1.141 1.095 -9.554 1.00 0.00 C ATOM 398 C TYR A 29 0.236 2.118 -8.865 1.00 0.00 C ATOM 399 O TYR A 29 -0.147 3.119 -9.469 1.00 0.00 O ATOM 400 CB TYR A 29 0.955 1.205 -11.068 1.00 0.00 C ATOM 401 CG TYR A 29 -0.362 0.618 -11.578 1.00 0.00 C ATOM 402 CD1 TYR A 29 -1.522 1.364 -11.512 1.00 0.00 C ATOM 403 CD2 TYR A 29 -0.392 -0.658 -12.104 1.00 0.00 C ATOM 404 CE1 TYR A 29 -2.762 0.811 -11.991 1.00 0.00 C ATOM 405 CE2 TYR A 29 -1.632 -1.210 -12.584 1.00 0.00 C ATOM 406 CZ TYR A 29 -2.756 -0.449 -12.504 1.00 0.00 C ATOM 407 OH TYR A 29 -3.927 -0.971 -12.957 1.00 0.00 O ATOM 0 H TYR A 29 0.066 -0.684 -9.821 1.00 0.00 H new ATOM 0 HA TYR A 29 2.166 1.297 -9.243 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.008 2.255 -11.355 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.783 0.697 -11.563 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.499 2.362 -11.101 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.515 -1.242 -12.155 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.676 1.384 -11.944 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.669 -2.207 -12.999 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.772 -1.877 -13.296 1.00 0.00 H new ATOM 417 N THR A 30 -0.080 1.831 -7.611 1.00 0.00 N ATOM 418 CA THR A 30 -0.933 2.714 -6.833 1.00 0.00 C ATOM 419 C THR A 30 -0.120 3.424 -5.750 1.00 0.00 C ATOM 420 O THR A 30 -0.653 3.776 -4.699 1.00 0.00 O ATOM 421 CB THR A 30 -2.092 1.883 -6.278 1.00 0.00 C ATOM 422 OG1 THR A 30 -2.520 1.099 -7.387 1.00 0.00 O ATOM 423 CG2 THR A 30 -3.312 2.739 -5.932 1.00 0.00 C ATOM 0 H THR A 30 0.239 0.999 -7.114 1.00 0.00 H new ATOM 0 HA THR A 30 -1.351 3.508 -7.453 1.00 0.00 H new ATOM 0 HB THR A 30 -1.761 1.347 -5.389 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.269 0.528 -7.115 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.105 2.101 -5.543 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.037 3.477 -5.178 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.664 3.250 -6.828 1.00 0.00 H new ATOM 431 N GLY A 31 1.159 3.613 -6.043 1.00 0.00 N ATOM 432 CA GLY A 31 2.051 4.274 -5.106 1.00 0.00 C ATOM 433 C GLY A 31 2.666 3.268 -4.131 1.00 0.00 C ATOM 434 O GLY A 31 3.887 3.180 -4.012 1.00 0.00 O ATOM 0 H GLY A 31 1.598 3.320 -6.916 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.843 4.787 -5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.502 5.035 -4.551 1.00 0.00 H new ATOM 438 N CYS A 32 1.792 2.534 -3.458 1.00 0.00 N ATOM 439 CA CYS A 32 2.233 1.538 -2.497 1.00 0.00 C ATOM 440 C CYS A 32 2.878 0.383 -3.265 1.00 0.00 C ATOM 441 O CYS A 32 2.591 0.179 -4.444 1.00 0.00 O ATOM 442 CB CYS A 32 1.083 1.061 -1.608 1.00 0.00 C ATOM 443 SG CYS A 32 0.156 2.397 -0.770 1.00 0.00 S ATOM 0 H CYS A 32 0.780 2.609 -3.560 1.00 0.00 H new ATOM 0 HA CYS A 32 2.967 1.979 -1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.388 0.482 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.483 0.386 -0.852 1.00 0.00 H new ATOM 448 N ILE A 33 3.738 -0.343 -2.566 1.00 0.00 N ATOM 449 CA ILE A 33 4.426 -1.473 -3.167 1.00 0.00 C ATOM 450 C ILE A 33 4.354 -2.672 -2.220 1.00 0.00 C ATOM 451 O ILE A 33 3.664 -2.623 -1.203 1.00 0.00 O ATOM 452 CB ILE A 33 5.853 -1.084 -3.560 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.698 -0.778 -2.321 1.00 0.00 C ATOM 454 CG2 ILE A 33 5.851 0.078 -4.554 1.00 0.00 C ATOM 455 CD1 ILE A 33 8.187 -0.976 -2.611 1.00 0.00 C ATOM 0 H ILE A 33 3.974 -0.171 -1.589 1.00 0.00 H new ATOM 0 HA ILE A 33 3.934 -1.769 -4.094 1.00 0.00 H new ATOM 0 HB ILE A 33 6.313 -1.935 -4.062 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.520 0.248 -1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.394 -1.427 -1.500 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.877 0.334 -4.816 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.308 -0.213 -5.453 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.366 0.943 -4.102 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.765 -0.752 -1.715 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.365 -2.009 -2.909 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.493 -0.308 -3.416 1.00 0.00 H new ATOM 467 N ILE A 34 5.077 -3.720 -2.586 1.00 0.00 N ATOM 468 CA ILE A 34 5.104 -4.930 -1.782 1.00 0.00 C ATOM 469 C ILE A 34 6.379 -4.947 -0.937 1.00 0.00 C ATOM 470 O ILE A 34 7.471 -4.709 -1.450 1.00 0.00 O ATOM 471 CB ILE A 34 4.936 -6.166 -2.667 1.00 0.00 C ATOM 472 CG1 ILE A 34 3.646 -6.083 -3.485 1.00 0.00 C ATOM 473 CG2 ILE A 34 5.006 -7.449 -1.836 1.00 0.00 C ATOM 474 CD1 ILE A 34 3.575 -7.215 -4.513 1.00 0.00 C ATOM 0 H ILE A 34 5.649 -3.756 -3.430 1.00 0.00 H new ATOM 0 HA ILE A 34 4.262 -4.946 -1.090 1.00 0.00 H new ATOM 0 HB ILE A 34 5.765 -6.195 -3.374 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.785 -6.137 -2.819 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.595 -5.121 -3.994 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.884 -8.313 -2.489 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.973 -7.506 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.211 -7.443 -1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.648 -7.133 -5.081 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.425 -7.144 -5.192 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.601 -8.176 -3.999 1.00 0.00 H new ATOM 486 N ILE A 35 6.198 -5.231 0.345 1.00 0.00 N ATOM 487 CA ILE A 35 7.321 -5.282 1.266 1.00 0.00 C ATOM 488 C ILE A 35 7.348 -6.648 1.954 1.00 0.00 C ATOM 489 O ILE A 35 6.311 -7.293 2.104 1.00 0.00 O ATOM 490 CB ILE A 35 7.269 -4.104 2.240 1.00 0.00 C ATOM 491 CG1 ILE A 35 6.111 -4.259 3.228 1.00 0.00 C ATOM 492 CG2 ILE A 35 7.205 -2.773 1.488 1.00 0.00 C ATOM 493 CD1 ILE A 35 6.145 -3.160 4.292 1.00 0.00 C ATOM 0 H ILE A 35 5.291 -5.428 0.767 1.00 0.00 H new ATOM 0 HA ILE A 35 8.262 -5.177 0.726 1.00 0.00 H new ATOM 0 HB ILE A 35 8.191 -4.102 2.822 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.163 -4.221 2.691 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.166 -5.236 3.708 1.00 0.00 H new ATOM 0 HG21 ILE A 35 7.169 -1.952 2.204 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.089 -2.667 0.859 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.311 -2.750 0.864 1.00 0.00 H new ATOM 0 HD11 ILE A 35 5.311 -3.294 4.981 1.00 0.00 H new ATOM 0 HD12 ILE A 35 7.084 -3.216 4.843 1.00 0.00 H new ATOM 0 HD13 ILE A 35 6.065 -2.185 3.811 1.00 0.00 H new ATOM 505 N PRO A 36 8.577 -7.060 2.365 1.00 0.00 N ATOM 506 CA PRO A 36 8.753 -8.338 3.034 1.00 0.00 C ATOM 507 C PRO A 36 8.254 -8.274 4.479 1.00 0.00 C ATOM 508 O PRO A 36 8.097 -7.190 5.038 1.00 0.00 O ATOM 509 CB PRO A 36 10.241 -8.634 2.932 1.00 0.00 C ATOM 510 CG PRO A 36 10.910 -7.304 2.625 1.00 0.00 C ATOM 511 CD PRO A 36 9.827 -6.323 2.204 1.00 0.00 C ATOM 0 HA PRO A 36 8.169 -9.136 2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 36 10.620 -9.056 3.863 1.00 0.00 H new ATOM 0 HB3 PRO A 36 10.441 -9.363 2.146 1.00 0.00 H new ATOM 0 HG2 PRO A 36 11.441 -6.933 3.501 1.00 0.00 H new ATOM 0 HG3 PRO A 36 11.648 -7.422 1.831 1.00 0.00 H new ATOM 0 HD2 PRO A 36 9.841 -5.427 2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 36 9.966 -5.999 1.173 1.00 0.00 H new ATOM 519 N GLY A 37 8.017 -9.450 5.042 1.00 0.00 N ATOM 520 CA GLY A 37 7.539 -9.541 6.411 1.00 0.00 C ATOM 521 C GLY A 37 8.656 -9.219 7.405 1.00 0.00 C ATOM 522 O GLY A 37 9.173 -10.113 8.075 1.00 0.00 O ATOM 0 H GLY A 37 8.147 -10.347 4.575 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.708 -8.851 6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.157 -10.544 6.600 1.00 0.00 H new ATOM 526 N ALA A 38 8.997 -7.941 7.470 1.00 0.00 N ATOM 527 CA ALA A 38 10.043 -7.489 8.371 1.00 0.00 C ATOM 528 C ALA A 38 9.849 -6.001 8.668 1.00 0.00 C ATOM 529 O ALA A 38 9.096 -5.638 9.570 1.00 0.00 O ATOM 530 CB ALA A 38 11.412 -7.786 7.754 1.00 0.00 C ATOM 0 H ALA A 38 8.567 -7.203 6.913 1.00 0.00 H new ATOM 0 HA ALA A 38 9.989 -8.024 9.319 1.00 0.00 H new ATOM 0 HB1 ALA A 38 12.197 -7.447 8.430 1.00 0.00 H new ATOM 0 HB2 ALA A 38 11.512 -8.859 7.591 1.00 0.00 H new ATOM 0 HB3 ALA A 38 11.503 -7.264 6.802 1.00 0.00 H new ATOM 536 N THR A 39 10.540 -5.180 7.891 1.00 0.00 N ATOM 537 CA THR A 39 10.452 -3.740 8.060 1.00 0.00 C ATOM 538 C THR A 39 10.427 -3.044 6.697 1.00 0.00 C ATOM 539 O THR A 39 10.909 -3.592 5.707 1.00 0.00 O ATOM 540 CB THR A 39 11.617 -3.296 8.947 1.00 0.00 C ATOM 541 OG1 THR A 39 11.422 -4.015 10.161 1.00 0.00 O ATOM 542 CG2 THR A 39 11.510 -1.827 9.362 1.00 0.00 C ATOM 0 H THR A 39 11.163 -5.485 7.143 1.00 0.00 H new ATOM 0 HA THR A 39 9.522 -3.456 8.553 1.00 0.00 H new ATOM 0 HB THR A 39 12.557 -3.456 8.419 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.135 -3.788 10.794 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.361 -1.563 9.990 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.506 -1.197 8.473 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.586 -1.673 9.920 1.00 0.00 H new ATOM 550 N CYS A 40 9.859 -1.847 6.691 1.00 0.00 N ATOM 551 CA CYS A 40 9.764 -1.070 5.466 1.00 0.00 C ATOM 552 C CYS A 40 11.179 -0.674 5.038 1.00 0.00 C ATOM 553 O CYS A 40 12.083 -0.593 5.868 1.00 0.00 O ATOM 554 CB CYS A 40 8.858 0.150 5.639 1.00 0.00 C ATOM 555 SG CYS A 40 7.068 -0.226 5.698 1.00 0.00 S ATOM 0 H CYS A 40 9.460 -1.396 7.514 1.00 0.00 H new ATOM 0 HA CYS A 40 9.304 -1.674 4.684 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.137 0.665 6.558 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.043 0.842 4.817 1.00 0.00 H new ATOM 560 N PRO A 41 11.330 -0.432 3.708 1.00 0.00 N ATOM 561 CA PRO A 41 12.619 -0.046 3.159 1.00 0.00 C ATOM 562 C PRO A 41 12.945 1.410 3.497 1.00 0.00 C ATOM 563 O PRO A 41 12.122 2.115 4.079 1.00 0.00 O ATOM 564 CB PRO A 41 12.501 -0.297 1.665 1.00 0.00 C ATOM 565 CG PRO A 41 11.011 -0.371 1.370 1.00 0.00 C ATOM 566 CD PRO A 41 10.281 -0.518 2.695 1.00 0.00 C ATOM 0 HA PRO A 41 13.445 -0.618 3.581 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.972 0.504 1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.001 -1.224 1.384 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.680 0.527 0.849 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.792 -1.216 0.718 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.538 0.268 2.827 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.752 -1.469 2.752 1.00 0.00 H new ATOM 574 N GLY A 42 14.147 1.817 3.118 1.00 0.00 N ATOM 575 CA GLY A 42 14.593 3.176 3.373 1.00 0.00 C ATOM 576 C GLY A 42 14.042 4.141 2.321 1.00 0.00 C ATOM 577 O GLY A 42 14.300 5.342 2.379 1.00 0.00 O ATOM 0 H GLY A 42 14.827 1.229 2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.267 3.489 4.365 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.682 3.212 3.369 1.00 0.00 H new ATOM 581 N ASP A 43 13.293 3.578 1.384 1.00 0.00 N ATOM 582 CA ASP A 43 12.703 4.373 0.320 1.00 0.00 C ATOM 583 C ASP A 43 11.433 5.051 0.839 1.00 0.00 C ATOM 584 O ASP A 43 11.268 6.261 0.695 1.00 0.00 O ATOM 585 CB ASP A 43 12.318 3.497 -0.874 1.00 0.00 C ATOM 586 CG ASP A 43 13.495 2.979 -1.703 1.00 0.00 C ATOM 587 OD1 ASP A 43 13.592 3.246 -2.909 1.00 0.00 O ATOM 588 OD2 ASP A 43 14.347 2.263 -1.051 1.00 0.00 O ATOM 0 H ASP A 43 13.081 2.581 1.339 1.00 0.00 H new ATOM 0 HA ASP A 43 13.440 5.111 0.003 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.746 2.643 -0.510 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.657 4.068 -1.526 1.00 0.00 H new ATOM 594 N TYR A 44 10.569 4.241 1.432 1.00 0.00 N ATOM 595 CA TYR A 44 9.319 4.746 1.973 1.00 0.00 C ATOM 596 C TYR A 44 9.226 4.482 3.478 1.00 0.00 C ATOM 597 O TYR A 44 8.311 3.801 3.936 1.00 0.00 O ATOM 598 CB TYR A 44 8.208 3.972 1.262 1.00 0.00 C ATOM 599 CG TYR A 44 8.296 4.019 -0.265 1.00 0.00 C ATOM 600 CD1 TYR A 44 8.715 5.171 -0.897 1.00 0.00 C ATOM 601 CD2 TYR A 44 7.956 2.908 -1.010 1.00 0.00 C ATOM 602 CE1 TYR A 44 8.798 5.215 -2.334 1.00 0.00 C ATOM 603 CE2 TYR A 44 8.039 2.951 -2.446 1.00 0.00 C ATOM 604 CZ TYR A 44 8.456 4.103 -3.038 1.00 0.00 C ATOM 605 OH TYR A 44 8.535 4.144 -4.395 1.00 0.00 O ATOM 0 H TYR A 44 10.710 3.238 1.550 1.00 0.00 H new ATOM 0 HA TYR A 44 9.242 5.822 1.820 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.240 2.932 1.586 1.00 0.00 H new ATOM 0 HB3 TYR A 44 7.243 4.373 1.573 1.00 0.00 H new ATOM 0 HD1 TYR A 44 8.981 6.040 -0.314 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.628 2.006 -0.515 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.124 6.111 -2.841 1.00 0.00 H new ATOM 0 HE2 TYR A 44 7.776 2.088 -3.040 1.00 0.00 H new ATOM 0 HH TYR A 44 8.262 3.279 -4.765 1.00 0.00 H new ATOM 615 N ALA A 45 10.187 5.035 4.204 1.00 0.00 N ATOM 616 CA ALA A 45 10.225 4.868 5.646 1.00 0.00 C ATOM 617 C ALA A 45 9.394 5.971 6.305 1.00 0.00 C ATOM 618 O ALA A 45 9.943 6.879 6.927 1.00 0.00 O ATOM 619 CB ALA A 45 11.679 4.870 6.123 1.00 0.00 C ATOM 0 H ALA A 45 10.945 5.599 3.820 1.00 0.00 H new ATOM 0 HA ALA A 45 9.789 3.911 5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.707 4.745 7.205 1.00 0.00 H new ATOM 0 HB2 ALA A 45 12.219 4.050 5.649 1.00 0.00 H new ATOM 0 HB3 ALA A 45 12.148 5.817 5.855 1.00 0.00 H new ATOM 625 N ASN A 46 8.083 5.855 6.147 1.00 0.00 N ATOM 626 CA ASN A 46 7.171 6.831 6.719 1.00 0.00 C ATOM 627 C ASN A 46 5.945 6.108 7.280 1.00 0.00 C ATOM 628 O ASN A 46 5.351 5.269 6.605 1.00 0.00 O ATOM 629 CB ASN A 46 6.691 7.823 5.659 1.00 0.00 C ATOM 630 CG ASN A 46 6.321 7.103 4.361 1.00 0.00 C ATOM 631 OD1 ASN A 46 6.312 5.886 4.277 1.00 0.00 O ATOM 632 ND2 ASN A 46 6.016 7.920 3.356 1.00 0.00 N ATOM 0 H ASN A 46 7.631 5.100 5.631 1.00 0.00 H new ATOM 0 HA ASN A 46 7.702 7.371 7.503 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.827 8.371 6.034 1.00 0.00 H new ATOM 0 HB3 ASN A 46 7.473 8.557 5.462 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.755 7.536 2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.043 8.930 3.494 1.00 0.00 H new