USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 6 SER OG : rot 33:sc= 1.03 USER MOD Set 1.2: A 46 ASN : amide:sc= 0.277 K(o=1.3,f=-4.7!) USER MOD Single : A 1 THR N :NH3+ -122:sc= 1.73 (180deg=0.14) USER MOD Single : A 1 THR OG1 : rot 174:sc= 0.991 USER MOD Single : A 2 THR OG1 : rot 31:sc= 0.0215 USER MOD Single : A 11 SER OG : rot 67:sc= 1.26 USER MOD Single : A 12 ASN : amide:sc= -0.01 K(o=-0.01,f=-1.1) USER MOD Single : A 14 ASN : amide:sc= 0.998 K(o=1,f=-5.6!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.231 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -99:sc= 1.24 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.067 -2.979 6.950 1.00 0.00 N ATOM 2 CA THR A 1 -5.609 -3.139 6.841 1.00 0.00 C ATOM 3 C THR A 1 -5.158 -2.894 5.407 1.00 0.00 C ATOM 4 O THR A 1 -5.838 -3.280 4.455 1.00 0.00 O ATOM 5 CB THR A 1 -5.196 -4.555 7.295 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.715 -4.809 8.603 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.682 -4.734 7.325 1.00 0.00 C ATOM 0 H1 THR A 1 -7.284 -2.244 7.653 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.456 -2.701 6.026 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.494 -3.879 7.248 1.00 0.00 H new ATOM 0 HA THR A 1 -5.126 -2.407 7.489 1.00 0.00 H new ATOM 0 HB THR A 1 -5.606 -5.259 6.571 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.541 -5.742 8.849 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.442 -5.746 7.651 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.276 -4.568 6.327 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.244 -4.016 8.019 1.00 0.00 H new ATOM 17 N THR A 2 -4.030 -2.231 5.251 1.00 0.00 N ATOM 18 CA THR A 2 -3.474 -2.017 3.935 1.00 0.00 C ATOM 19 C THR A 2 -2.416 -3.077 3.650 1.00 0.00 C ATOM 20 O THR A 2 -1.612 -3.419 4.519 1.00 0.00 O ATOM 21 CB THR A 2 -2.886 -0.597 3.779 1.00 0.00 C ATOM 22 OG1 THR A 2 -2.355 -0.427 2.465 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.793 -0.324 4.795 1.00 0.00 C ATOM 0 H THR A 2 -3.485 -1.834 6.016 1.00 0.00 H new ATOM 0 HA THR A 2 -4.280 -2.106 3.207 1.00 0.00 H new ATOM 0 HB THR A 2 -3.698 0.110 3.950 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.864 -0.976 1.833 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.406 0.685 4.651 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.201 -0.416 5.802 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.986 -1.044 4.663 1.00 0.00 H new ATOM 31 N CYS A 3 -2.446 -3.616 2.447 1.00 0.00 N ATOM 32 CA CYS A 3 -1.529 -4.671 2.057 1.00 0.00 C ATOM 33 C CYS A 3 -0.831 -4.280 0.761 1.00 0.00 C ATOM 34 O CYS A 3 -1.453 -4.235 -0.302 1.00 0.00 O ATOM 35 CB CYS A 3 -2.298 -5.982 1.880 1.00 0.00 C ATOM 36 SG CYS A 3 -3.542 -6.289 3.184 1.00 0.00 S ATOM 0 H CYS A 3 -3.101 -3.338 1.716 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.777 -4.812 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.796 -5.972 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.589 -6.809 1.865 1.00 0.00 H new ATOM 41 N CYS A 4 0.453 -3.966 0.858 1.00 0.00 N ATOM 42 CA CYS A 4 1.218 -3.516 -0.294 1.00 0.00 C ATOM 43 C CYS A 4 1.933 -4.696 -0.943 1.00 0.00 C ATOM 44 O CYS A 4 1.950 -5.791 -0.383 1.00 0.00 O ATOM 45 CB CYS A 4 2.226 -2.441 0.135 1.00 0.00 C ATOM 46 SG CYS A 4 1.464 -0.945 0.850 1.00 0.00 S ATOM 0 H CYS A 4 0.987 -4.015 1.725 1.00 0.00 H new ATOM 0 HA CYS A 4 0.538 -3.082 -1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.910 -2.871 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.823 -2.153 -0.730 1.00 0.00 H new ATOM 51 N PRO A 5 2.483 -4.512 -2.158 1.00 0.00 N ATOM 52 CA PRO A 5 3.326 -5.526 -2.801 1.00 0.00 C ATOM 53 C PRO A 5 4.638 -5.750 -2.049 1.00 0.00 C ATOM 54 O PRO A 5 4.720 -5.533 -0.840 1.00 0.00 O ATOM 55 CB PRO A 5 3.608 -4.945 -4.192 1.00 0.00 C ATOM 56 CG PRO A 5 2.587 -3.880 -4.390 1.00 0.00 C ATOM 57 CD PRO A 5 2.290 -3.339 -3.023 1.00 0.00 C ATOM 0 HA PRO A 5 2.834 -6.498 -2.825 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.617 -4.537 -4.250 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.529 -5.713 -4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.962 -3.096 -5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.687 -4.283 -4.855 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.963 -2.524 -2.756 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.275 -2.949 -2.954 1.00 0.00 H new ATOM 65 N SER A 6 5.662 -6.185 -2.772 1.00 0.00 N ATOM 66 CA SER A 6 6.957 -6.483 -2.175 1.00 0.00 C ATOM 67 C SER A 6 7.565 -5.254 -1.479 1.00 0.00 C ATOM 68 O SER A 6 7.074 -4.130 -1.630 1.00 0.00 O ATOM 69 CB SER A 6 7.914 -7.021 -3.241 1.00 0.00 C ATOM 70 OG SER A 6 9.050 -7.623 -2.648 1.00 0.00 O ATOM 0 H SER A 6 5.620 -6.340 -3.779 1.00 0.00 H new ATOM 0 HA SER A 6 6.803 -7.245 -1.411 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.396 -7.750 -3.865 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.229 -6.208 -3.895 1.00 0.00 H new ATOM 0 HG SER A 6 8.796 -8.032 -1.794 1.00 0.00 H new ATOM 76 N ILE A 7 8.654 -5.492 -0.746 1.00 0.00 N ATOM 77 CA ILE A 7 9.282 -4.492 0.125 1.00 0.00 C ATOM 78 C ILE A 7 9.454 -3.130 -0.555 1.00 0.00 C ATOM 79 O ILE A 7 9.075 -2.099 0.003 1.00 0.00 O ATOM 80 CB ILE A 7 10.667 -4.978 0.615 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.536 -6.315 1.357 1.00 0.00 C ATOM 82 CG2 ILE A 7 11.323 -3.930 1.508 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.685 -6.242 2.609 1.00 0.00 C ATOM 0 H ILE A 7 9.131 -6.393 -0.739 1.00 0.00 H new ATOM 0 HA ILE A 7 8.604 -4.367 0.969 1.00 0.00 H new ATOM 0 HB ILE A 7 11.304 -5.129 -0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.107 -7.054 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.531 -6.669 1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.295 -4.293 1.841 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.454 -3.004 0.947 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.689 -3.743 2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.641 -7.226 3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.124 -5.528 3.306 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.678 -5.920 2.346 1.00 0.00 H new ATOM 95 N VAL A 8 10.008 -3.128 -1.763 1.00 0.00 N ATOM 96 CA VAL A 8 10.312 -1.881 -2.463 1.00 0.00 C ATOM 97 C VAL A 8 9.038 -1.103 -2.771 1.00 0.00 C ATOM 98 O VAL A 8 8.953 0.096 -2.504 1.00 0.00 O ATOM 99 CB VAL A 8 11.089 -2.136 -3.774 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.438 -0.822 -4.464 1.00 0.00 C ATOM 101 CG2 VAL A 8 12.346 -2.945 -3.495 1.00 0.00 C ATOM 0 H VAL A 8 10.256 -3.973 -2.278 1.00 0.00 H new ATOM 0 HA VAL A 8 10.942 -1.290 -1.798 1.00 0.00 H new ATOM 0 HB VAL A 8 10.449 -2.709 -4.445 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.985 -1.028 -5.384 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.522 -0.280 -4.700 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.057 -0.217 -3.802 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.883 -3.117 -4.428 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.986 -2.396 -2.804 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.072 -3.903 -3.053 1.00 0.00 H new ATOM 111 N ALA A 9 8.042 -1.794 -3.310 1.00 0.00 N ATOM 112 CA ALA A 9 6.765 -1.167 -3.623 1.00 0.00 C ATOM 113 C ALA A 9 6.091 -0.644 -2.355 1.00 0.00 C ATOM 114 O ALA A 9 5.499 0.438 -2.355 1.00 0.00 O ATOM 115 CB ALA A 9 5.864 -2.147 -4.357 1.00 0.00 C ATOM 0 H ALA A 9 8.094 -2.787 -3.539 1.00 0.00 H new ATOM 0 HA ALA A 9 6.948 -0.314 -4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.913 -1.666 -4.585 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.345 -2.459 -5.284 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.688 -3.020 -3.729 1.00 0.00 H new ATOM 121 N ARG A 10 6.204 -1.405 -1.272 1.00 0.00 N ATOM 122 CA ARG A 10 5.686 -0.986 0.024 1.00 0.00 C ATOM 123 C ARG A 10 6.395 0.280 0.510 1.00 0.00 C ATOM 124 O ARG A 10 5.776 1.168 1.096 1.00 0.00 O ATOM 125 CB ARG A 10 5.871 -2.103 1.049 1.00 0.00 C ATOM 126 CG ARG A 10 5.269 -1.784 2.407 1.00 0.00 C ATOM 127 CD ARG A 10 5.556 -2.875 3.424 1.00 0.00 C ATOM 128 NE ARG A 10 4.924 -2.596 4.713 1.00 0.00 N ATOM 129 CZ ARG A 10 5.099 -3.329 5.815 1.00 0.00 C ATOM 130 NH1 ARG A 10 5.808 -4.445 5.778 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.535 -2.965 6.956 1.00 0.00 N ATOM 0 H ARG A 10 6.653 -2.321 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 10 4.624 -0.769 -0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.418 -3.017 0.665 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.936 -2.302 1.170 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.669 -0.837 2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.191 -1.657 2.306 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.197 -3.831 3.043 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.633 -2.970 3.560 1.00 0.00 H new ATOM 0 HE ARG A 10 4.307 -1.786 4.774 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.228 -4.754 4.901 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.935 -4.997 6.626 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.964 -2.121 6.996 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.672 -3.529 7.795 1.00 0.00 H new ATOM 145 N SER A 11 7.698 0.355 0.250 1.00 0.00 N ATOM 146 CA SER A 11 8.498 1.500 0.666 1.00 0.00 C ATOM 147 C SER A 11 8.046 2.764 -0.063 1.00 0.00 C ATOM 148 O SER A 11 7.939 3.832 0.542 1.00 0.00 O ATOM 149 CB SER A 11 9.987 1.237 0.408 1.00 0.00 C ATOM 150 OG SER A 11 10.417 0.042 1.042 1.00 0.00 O ATOM 0 H SER A 11 8.221 -0.365 -0.248 1.00 0.00 H new ATOM 0 HA SER A 11 8.353 1.649 1.736 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.165 1.166 -0.665 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.576 2.078 0.774 1.00 0.00 H new ATOM 0 HG SER A 11 9.978 -0.727 0.622 1.00 0.00 H new ATOM 156 N ASN A 12 7.755 2.635 -1.359 1.00 0.00 N ATOM 157 CA ASN A 12 7.268 3.765 -2.152 1.00 0.00 C ATOM 158 C ASN A 12 5.979 4.318 -1.556 1.00 0.00 C ATOM 159 O ASN A 12 5.782 5.532 -1.491 1.00 0.00 O ATOM 160 CB ASN A 12 7.028 3.361 -3.615 1.00 0.00 C ATOM 161 CG ASN A 12 8.314 3.106 -4.379 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.361 3.666 -4.060 1.00 0.00 O ATOM 163 ND2 ASN A 12 8.238 2.281 -5.414 1.00 0.00 N ATOM 0 H ASN A 12 7.848 1.763 -1.880 1.00 0.00 H new ATOM 0 HA ASN A 12 8.037 4.537 -2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.412 2.462 -3.641 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.465 4.148 -4.116 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.067 2.092 -5.977 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.351 1.835 -5.647 1.00 0.00 H new ATOM 170 N PHE A 13 5.120 3.413 -1.101 1.00 0.00 N ATOM 171 CA PHE A 13 3.843 3.781 -0.500 1.00 0.00 C ATOM 172 C PHE A 13 4.061 4.625 0.754 1.00 0.00 C ATOM 173 O PHE A 13 3.372 5.621 0.975 1.00 0.00 O ATOM 174 CB PHE A 13 3.045 2.514 -0.165 1.00 0.00 C ATOM 175 CG PHE A 13 1.724 2.775 0.504 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.691 3.386 -0.187 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.518 2.410 1.826 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.526 3.625 0.426 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.304 2.646 2.443 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.719 3.255 1.742 1.00 0.00 C ATOM 0 H PHE A 13 5.288 2.408 -1.138 1.00 0.00 H new ATOM 0 HA PHE A 13 3.276 4.379 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.870 1.955 -1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.649 1.879 0.484 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.837 3.679 -1.216 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.315 1.936 2.380 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.324 4.101 -0.124 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.155 2.355 3.472 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.668 3.441 2.223 1.00 0.00 H new ATOM 190 N ASN A 14 5.037 4.230 1.559 1.00 0.00 N ATOM 191 CA ASN A 14 5.347 4.936 2.797 1.00 0.00 C ATOM 192 C ASN A 14 6.016 6.286 2.534 1.00 0.00 C ATOM 193 O ASN A 14 5.667 7.284 3.168 1.00 0.00 O ATOM 194 CB ASN A 14 6.229 4.069 3.693 1.00 0.00 C ATOM 195 CG ASN A 14 5.448 2.959 4.368 1.00 0.00 C ATOM 196 OD1 ASN A 14 4.270 3.122 4.687 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.088 1.821 4.575 1.00 0.00 N ATOM 0 H ASN A 14 5.631 3.421 1.377 1.00 0.00 H new ATOM 0 HA ASN A 14 4.404 5.135 3.307 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.032 3.635 3.098 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.697 4.695 4.453 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.605 1.037 5.014 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.064 1.727 4.296 1.00 0.00 H new ATOM 204 N VAL A 15 6.965 6.317 1.596 1.00 0.00 N ATOM 205 CA VAL A 15 7.667 7.558 1.242 1.00 0.00 C ATOM 206 C VAL A 15 6.705 8.574 0.624 1.00 0.00 C ATOM 207 O VAL A 15 6.822 9.779 0.850 1.00 0.00 O ATOM 208 CB VAL A 15 8.838 7.294 0.258 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.504 8.596 -0.184 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.867 6.372 0.888 1.00 0.00 C ATOM 0 H VAL A 15 7.267 5.499 1.067 1.00 0.00 H new ATOM 0 HA VAL A 15 8.076 7.965 2.167 1.00 0.00 H new ATOM 0 HB VAL A 15 8.420 6.811 -0.625 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.319 8.372 -0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.770 9.229 -0.684 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.898 9.117 0.688 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.680 6.199 0.183 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.263 6.833 1.793 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.397 5.421 1.141 1.00 0.00 H new ATOM 220 N CYS A 16 5.745 8.076 -0.148 1.00 0.00 N ATOM 221 CA CYS A 16 4.751 8.928 -0.797 1.00 0.00 C ATOM 222 C CYS A 16 3.861 9.616 0.238 1.00 0.00 C ATOM 223 O CYS A 16 3.291 10.673 -0.022 1.00 0.00 O ATOM 224 CB CYS A 16 3.892 8.091 -1.752 1.00 0.00 C ATOM 225 SG CYS A 16 2.737 9.055 -2.784 1.00 0.00 S ATOM 0 H CYS A 16 5.633 7.081 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 16 5.275 9.698 -1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.551 7.520 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.320 7.370 -1.167 1.00 0.00 H new ATOM 230 N ARG A 17 3.763 9.023 1.421 1.00 0.00 N ATOM 231 CA ARG A 17 2.895 9.550 2.467 1.00 0.00 C ATOM 232 C ARG A 17 3.659 10.497 3.390 1.00 0.00 C ATOM 233 O ARG A 17 3.158 10.891 4.443 1.00 0.00 O ATOM 234 CB ARG A 17 2.267 8.408 3.271 1.00 0.00 C ATOM 235 CG ARG A 17 1.343 7.520 2.453 1.00 0.00 C ATOM 236 CD ARG A 17 0.558 6.570 3.342 1.00 0.00 C ATOM 237 NE ARG A 17 1.415 5.587 4.012 1.00 0.00 N ATOM 238 CZ ARG A 17 1.005 4.795 5.009 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.231 4.902 5.479 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.828 3.893 5.538 1.00 0.00 N ATOM 0 H ARG A 17 4.273 8.178 1.680 1.00 0.00 H new ATOM 0 HA ARG A 17 2.097 10.117 1.988 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.062 7.796 3.697 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.707 8.829 4.106 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.653 8.140 1.881 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.929 6.948 1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.016 7.145 4.092 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.187 6.048 2.741 1.00 0.00 H new ATOM 0 HE ARG A 17 2.382 5.502 3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.871 5.589 5.080 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.542 4.297 6.239 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.780 3.801 5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.507 3.293 6.298 1.00 0.00 H new ATOM 254 N LEU A 18 4.873 10.856 2.987 1.00 0.00 N ATOM 255 CA LEU A 18 5.685 11.809 3.742 1.00 0.00 C ATOM 256 C LEU A 18 5.199 13.255 3.528 1.00 0.00 C ATOM 257 O LEU A 18 4.951 13.970 4.500 1.00 0.00 O ATOM 258 CB LEU A 18 7.170 11.677 3.366 1.00 0.00 C ATOM 259 CG LEU A 18 8.123 12.636 4.086 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.146 12.353 5.579 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.523 12.526 3.502 1.00 0.00 C ATOM 0 H LEU A 18 5.319 10.502 2.141 1.00 0.00 H new ATOM 0 HA LEU A 18 5.573 11.573 4.800 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.489 10.655 3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.270 11.833 2.292 1.00 0.00 H new ATOM 0 HG LEU A 18 7.762 13.654 3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.829 13.046 6.070 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.144 12.480 5.989 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.481 11.330 5.750 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.190 13.213 4.023 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.888 11.506 3.621 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.496 12.780 2.442 1.00 0.00 H new ATOM 273 N PRO A 19 5.053 13.715 2.265 1.00 0.00 N ATOM 274 CA PRO A 19 4.571 15.068 1.978 1.00 0.00 C ATOM 275 C PRO A 19 3.046 15.183 2.055 1.00 0.00 C ATOM 276 O PRO A 19 2.362 14.274 2.530 1.00 0.00 O ATOM 277 CB PRO A 19 5.058 15.304 0.550 1.00 0.00 C ATOM 278 CG PRO A 19 5.043 13.955 -0.077 1.00 0.00 C ATOM 279 CD PRO A 19 5.347 12.970 1.023 1.00 0.00 C ATOM 0 HA PRO A 19 4.936 15.797 2.701 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.406 15.996 0.018 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.059 15.736 0.538 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.072 13.747 -0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.784 13.889 -0.873 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.730 12.076 0.939 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.387 12.644 0.990 1.00 0.00 H new ATOM 287 N GLY A 20 2.516 16.304 1.578 1.00 0.00 N ATOM 288 CA GLY A 20 1.080 16.511 1.593 1.00 0.00 C ATOM 289 C GLY A 20 0.404 15.908 0.379 1.00 0.00 C ATOM 290 O GLY A 20 -0.292 16.602 -0.363 1.00 0.00 O ATOM 0 H GLY A 20 3.056 17.073 1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.660 16.070 2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.869 17.580 1.631 1.00 0.00 H new ATOM 294 N THR A 21 0.623 14.619 0.175 1.00 0.00 N ATOM 295 CA THR A 21 0.056 13.905 -0.953 1.00 0.00 C ATOM 296 C THR A 21 -0.975 12.884 -0.465 1.00 0.00 C ATOM 297 O THR A 21 -0.703 12.123 0.464 1.00 0.00 O ATOM 298 CB THR A 21 1.170 13.192 -1.745 1.00 0.00 C ATOM 299 OG1 THR A 21 2.227 14.123 -2.032 1.00 0.00 O ATOM 300 CG2 THR A 21 0.636 12.605 -3.046 1.00 0.00 C ATOM 0 H THR A 21 1.198 14.041 0.787 1.00 0.00 H new ATOM 0 HA THR A 21 -0.439 14.622 -1.608 1.00 0.00 H new ATOM 0 HB THR A 21 1.552 12.373 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.936 13.669 -2.534 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.446 12.109 -3.581 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.148 11.882 -2.824 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.228 13.404 -3.665 1.00 0.00 H new ATOM 308 N PRO A 22 -2.181 12.886 -1.064 1.00 0.00 N ATOM 309 CA PRO A 22 -3.261 11.967 -0.691 1.00 0.00 C ATOM 310 C PRO A 22 -2.814 10.507 -0.654 1.00 0.00 C ATOM 311 O PRO A 22 -2.301 9.972 -1.640 1.00 0.00 O ATOM 312 CB PRO A 22 -4.303 12.173 -1.788 1.00 0.00 C ATOM 313 CG PRO A 22 -4.061 13.556 -2.288 1.00 0.00 C ATOM 314 CD PRO A 22 -2.585 13.803 -2.143 1.00 0.00 C ATOM 0 HA PRO A 22 -3.629 12.173 0.314 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.189 11.438 -2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.315 12.065 -1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.372 13.654 -3.328 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.635 14.283 -1.714 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.051 13.591 -3.069 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.376 14.841 -1.885 1.00 0.00 H new ATOM 322 N GLU A 23 -3.022 9.876 0.491 1.00 0.00 N ATOM 323 CA GLU A 23 -2.644 8.486 0.700 1.00 0.00 C ATOM 324 C GLU A 23 -3.311 7.571 -0.328 1.00 0.00 C ATOM 325 O GLU A 23 -2.683 6.646 -0.851 1.00 0.00 O ATOM 326 CB GLU A 23 -3.026 8.070 2.120 1.00 0.00 C ATOM 327 CG GLU A 23 -2.773 6.609 2.440 1.00 0.00 C ATOM 328 CD GLU A 23 -3.098 6.283 3.879 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.208 6.448 4.740 1.00 0.00 O ATOM 330 OE2 GLU A 23 -4.239 5.866 4.150 1.00 0.00 O ATOM 0 H GLU A 23 -3.458 10.313 1.303 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.566 8.390 0.571 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.469 8.685 2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.083 8.284 2.275 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.375 5.983 1.781 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.729 6.369 2.240 1.00 0.00 H new ATOM 337 N ALA A 24 -4.578 7.848 -0.625 1.00 0.00 N ATOM 338 CA ALA A 24 -5.329 7.068 -1.599 1.00 0.00 C ATOM 339 C ALA A 24 -4.639 7.080 -2.958 1.00 0.00 C ATOM 340 O ALA A 24 -4.580 6.059 -3.644 1.00 0.00 O ATOM 341 CB ALA A 24 -6.744 7.609 -1.717 1.00 0.00 C ATOM 0 H ALA A 24 -5.106 8.611 -0.202 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.372 6.035 -1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.299 7.020 -2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.240 7.546 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.710 8.649 -2.040 1.00 0.00 H new ATOM 347 N LEU A 25 -4.106 8.235 -3.334 1.00 0.00 N ATOM 348 CA LEU A 25 -3.396 8.380 -4.593 1.00 0.00 C ATOM 349 C LEU A 25 -2.148 7.502 -4.584 1.00 0.00 C ATOM 350 O LEU A 25 -1.884 6.762 -5.531 1.00 0.00 O ATOM 351 CB LEU A 25 -3.002 9.843 -4.793 1.00 0.00 C ATOM 352 CG LEU A 25 -2.997 10.341 -6.237 1.00 0.00 C ATOM 353 CD1 LEU A 25 -2.757 11.841 -6.264 1.00 0.00 C ATOM 354 CD2 LEU A 25 -1.943 9.621 -7.072 1.00 0.00 C ATOM 0 H LEU A 25 -4.154 9.089 -2.779 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.044 8.068 -5.412 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.686 10.466 -4.217 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.007 9.992 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.971 10.123 -6.675 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.754 12.191 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.549 12.346 -5.712 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.795 12.064 -5.803 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.967 10.000 -8.094 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.957 9.797 -6.643 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.151 8.551 -7.077 1.00 0.00 H new ATOM 366 N CYS A 26 -1.403 7.583 -3.489 1.00 0.00 N ATOM 367 CA CYS A 26 -0.167 6.827 -3.330 1.00 0.00 C ATOM 368 C CYS A 26 -0.422 5.329 -3.402 1.00 0.00 C ATOM 369 O CYS A 26 0.376 4.585 -3.969 1.00 0.00 O ATOM 370 CB CYS A 26 0.491 7.168 -1.994 1.00 0.00 C ATOM 371 SG CYS A 26 0.956 8.919 -1.815 1.00 0.00 S ATOM 0 H CYS A 26 -1.637 8.172 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 26 0.499 7.103 -4.147 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.192 6.901 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.383 6.553 -1.874 1.00 0.00 H new ATOM 376 N ALA A 27 -1.539 4.897 -2.832 1.00 0.00 N ATOM 377 CA ALA A 27 -1.881 3.482 -2.783 1.00 0.00 C ATOM 378 C ALA A 27 -2.012 2.898 -4.185 1.00 0.00 C ATOM 379 O ALA A 27 -1.248 2.016 -4.570 1.00 0.00 O ATOM 380 CB ALA A 27 -3.169 3.280 -1.999 1.00 0.00 C ATOM 0 H ALA A 27 -2.227 5.510 -2.395 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.073 2.955 -2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.414 2.218 -1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.038 3.651 -0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.979 3.826 -2.483 1.00 0.00 H new ATOM 386 N THR A 28 -2.962 3.416 -4.949 1.00 0.00 N ATOM 387 CA THR A 28 -3.228 2.913 -6.291 1.00 0.00 C ATOM 388 C THR A 28 -2.013 3.091 -7.209 1.00 0.00 C ATOM 389 O THR A 28 -1.782 2.290 -8.110 1.00 0.00 O ATOM 390 CB THR A 28 -4.446 3.635 -6.901 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.513 3.670 -5.946 1.00 0.00 O ATOM 392 CG2 THR A 28 -4.929 2.944 -8.166 1.00 0.00 C ATOM 0 H THR A 28 -3.564 4.188 -4.662 1.00 0.00 H new ATOM 0 HA THR A 28 -3.440 1.847 -6.206 1.00 0.00 H new ATOM 0 HB THR A 28 -4.139 4.648 -7.161 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.285 4.131 -6.335 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.788 3.480 -8.568 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.128 2.936 -8.905 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.218 1.919 -7.933 1.00 0.00 H new ATOM 400 N TYR A 29 -1.226 4.134 -6.953 1.00 0.00 N ATOM 401 CA TYR A 29 -0.061 4.442 -7.784 1.00 0.00 C ATOM 402 C TYR A 29 1.074 3.445 -7.532 1.00 0.00 C ATOM 403 O TYR A 29 1.907 3.202 -8.407 1.00 0.00 O ATOM 404 CB TYR A 29 0.426 5.875 -7.512 1.00 0.00 C ATOM 405 CG TYR A 29 1.414 6.407 -8.536 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.982 6.887 -9.770 1.00 0.00 C ATOM 407 CD2 TYR A 29 2.778 6.438 -8.264 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.880 7.382 -10.698 1.00 0.00 C ATOM 409 CE2 TYR A 29 3.680 6.929 -9.189 1.00 0.00 C ATOM 410 CZ TYR A 29 3.227 7.400 -10.403 1.00 0.00 C ATOM 411 OH TYR A 29 4.122 7.896 -11.322 1.00 0.00 O ATOM 0 H TYR A 29 -1.373 4.780 -6.178 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.362 4.361 -8.829 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.438 6.539 -7.479 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.890 5.907 -6.526 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.072 6.872 -10.006 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.138 6.072 -7.314 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.528 7.753 -11.649 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.736 6.944 -8.962 1.00 0.00 H new ATOM 0 HH TYR A 29 5.030 7.838 -10.958 1.00 0.00 H new ATOM 421 N THR A 30 1.091 2.863 -6.340 1.00 0.00 N ATOM 422 CA THR A 30 2.139 1.922 -5.967 1.00 0.00 C ATOM 423 C THR A 30 1.664 0.480 -6.101 1.00 0.00 C ATOM 424 O THR A 30 2.455 -0.457 -6.010 1.00 0.00 O ATOM 425 CB THR A 30 2.620 2.172 -4.523 1.00 0.00 C ATOM 426 OG1 THR A 30 1.501 2.232 -3.629 1.00 0.00 O ATOM 427 CG2 THR A 30 3.416 3.467 -4.437 1.00 0.00 C ATOM 0 H THR A 30 0.392 3.026 -5.615 1.00 0.00 H new ATOM 0 HA THR A 30 2.971 2.082 -6.652 1.00 0.00 H new ATOM 0 HB THR A 30 3.266 1.344 -4.233 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.280 3.169 -3.444 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.746 3.624 -3.410 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.285 3.404 -5.091 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.788 4.302 -4.748 1.00 0.00 H new ATOM 435 N GLY A 31 0.371 0.307 -6.333 1.00 0.00 N ATOM 436 CA GLY A 31 -0.189 -1.025 -6.425 1.00 0.00 C ATOM 437 C GLY A 31 -0.505 -1.615 -5.061 1.00 0.00 C ATOM 438 O GLY A 31 -0.632 -2.830 -4.914 1.00 0.00 O ATOM 0 H GLY A 31 -0.300 1.065 -6.459 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.099 -0.993 -7.024 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.513 -1.676 -6.946 1.00 0.00 H new ATOM 442 N CYS A 32 -0.618 -0.755 -4.060 1.00 0.00 N ATOM 443 CA CYS A 32 -0.932 -1.193 -2.708 1.00 0.00 C ATOM 444 C CYS A 32 -2.429 -1.068 -2.452 1.00 0.00 C ATOM 445 O CYS A 32 -3.049 -0.073 -2.821 1.00 0.00 O ATOM 446 CB CYS A 32 -0.142 -0.380 -1.683 1.00 0.00 C ATOM 447 SG CYS A 32 -0.404 -0.892 0.047 1.00 0.00 S ATOM 0 H CYS A 32 -0.497 0.253 -4.159 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.646 -2.240 -2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.920 -0.458 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.414 0.671 -1.783 1.00 0.00 H new ATOM 452 N ILE A 33 -3.004 -2.083 -1.821 1.00 0.00 N ATOM 453 CA ILE A 33 -4.448 -2.134 -1.620 1.00 0.00 C ATOM 454 C ILE A 33 -4.808 -1.898 -0.163 1.00 0.00 C ATOM 455 O ILE A 33 -4.121 -2.369 0.744 1.00 0.00 O ATOM 456 CB ILE A 33 -5.058 -3.480 -2.082 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.393 -4.663 -1.364 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.934 -3.624 -3.592 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.003 -6.008 -1.703 1.00 0.00 C ATOM 0 H ILE A 33 -2.495 -2.881 -1.440 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.869 -1.337 -2.233 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.116 -3.485 -1.819 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.333 -4.681 -1.619 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.459 -4.506 -0.287 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.367 -4.575 -3.904 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.464 -2.806 -4.080 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.882 -3.594 -3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.480 -6.793 -1.157 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.056 -6.011 -1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.913 -6.189 -2.774 1.00 0.00 H new ATOM 471 N ILE A 34 -5.875 -1.152 0.058 1.00 0.00 N ATOM 472 CA ILE A 34 -6.362 -0.906 1.400 1.00 0.00 C ATOM 473 C ILE A 34 -7.726 -1.552 1.576 1.00 0.00 C ATOM 474 O ILE A 34 -8.741 -1.021 1.133 1.00 0.00 O ATOM 475 CB ILE A 34 -6.459 0.603 1.702 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.122 1.282 1.401 1.00 0.00 C ATOM 477 CG2 ILE A 34 -6.847 0.819 3.158 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.166 2.793 1.473 1.00 0.00 C ATOM 0 H ILE A 34 -6.421 -0.705 -0.678 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.650 -1.343 2.100 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.227 1.045 1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.375 0.917 2.106 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.792 0.986 0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.913 1.888 3.362 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.813 0.352 3.350 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.093 0.372 3.806 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.179 3.197 1.247 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.887 3.171 0.749 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.463 3.101 2.475 1.00 0.00 H new ATOM 490 N ILE A 35 -7.741 -2.710 2.205 1.00 0.00 N ATOM 491 CA ILE A 35 -8.975 -3.463 2.370 1.00 0.00 C ATOM 492 C ILE A 35 -9.572 -3.250 3.755 1.00 0.00 C ATOM 493 O ILE A 35 -8.850 -3.000 4.723 1.00 0.00 O ATOM 494 CB ILE A 35 -8.757 -4.974 2.140 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.685 -5.510 3.090 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.379 -5.238 0.690 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.432 -6.998 2.952 1.00 0.00 C ATOM 0 H ILE A 35 -6.916 -3.152 2.611 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.670 -3.089 1.618 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.689 -5.498 2.351 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.753 -4.974 2.910 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.983 -5.295 4.116 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.228 -6.307 0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.179 -4.891 0.036 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.458 -4.705 0.451 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.660 -7.303 3.658 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.352 -7.544 3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.103 -7.218 1.937 1.00 0.00 H new ATOM 509 N PRO A 36 -10.907 -3.350 3.868 1.00 0.00 N ATOM 510 CA PRO A 36 -11.608 -3.218 5.148 1.00 0.00 C ATOM 511 C PRO A 36 -11.346 -4.416 6.060 1.00 0.00 C ATOM 512 O PRO A 36 -11.675 -4.393 7.247 1.00 0.00 O ATOM 513 CB PRO A 36 -13.085 -3.146 4.741 1.00 0.00 C ATOM 514 CG PRO A 36 -13.155 -3.852 3.431 1.00 0.00 C ATOM 515 CD PRO A 36 -11.839 -3.596 2.749 1.00 0.00 C ATOM 0 HA PRO A 36 -11.279 -2.349 5.718 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.723 -3.625 5.483 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.421 -2.113 4.652 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.320 -4.920 3.572 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.984 -3.478 2.831 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.527 -4.450 2.148 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.895 -2.738 2.079 1.00 0.00 H new ATOM 523 N GLY A 37 -10.740 -5.455 5.493 1.00 0.00 N ATOM 524 CA GLY A 37 -10.402 -6.637 6.259 1.00 0.00 C ATOM 525 C GLY A 37 -9.273 -6.374 7.239 1.00 0.00 C ATOM 526 O GLY A 37 -8.679 -5.293 7.239 1.00 0.00 O ATOM 0 H GLY A 37 -10.476 -5.497 4.509 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.282 -6.981 6.803 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.113 -7.439 5.580 1.00 0.00 H new ATOM 530 N ALA A 38 -8.974 -7.357 8.072 1.00 0.00 N ATOM 531 CA ALA A 38 -7.944 -7.204 9.083 1.00 0.00 C ATOM 532 C ALA A 38 -6.679 -7.972 8.706 1.00 0.00 C ATOM 533 O ALA A 38 -5.566 -7.513 8.968 1.00 0.00 O ATOM 534 CB ALA A 38 -8.476 -7.653 10.435 1.00 0.00 C ATOM 0 H ALA A 38 -9.431 -8.269 8.067 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.674 -6.150 9.146 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.698 -7.536 11.189 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.339 -7.045 10.706 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.773 -8.700 10.380 1.00 0.00 H new ATOM 540 N THR A 39 -6.852 -9.129 8.075 1.00 0.00 N ATOM 541 CA THR A 39 -5.719 -9.969 7.701 1.00 0.00 C ATOM 542 C THR A 39 -5.352 -9.780 6.226 1.00 0.00 C ATOM 543 O THR A 39 -6.223 -9.790 5.357 1.00 0.00 O ATOM 544 CB THR A 39 -6.032 -11.456 7.953 1.00 0.00 C ATOM 545 OG1 THR A 39 -6.685 -11.610 9.222 1.00 0.00 O ATOM 546 CG2 THR A 39 -4.756 -12.290 7.931 1.00 0.00 C ATOM 0 H THR A 39 -7.763 -9.506 7.812 1.00 0.00 H new ATOM 0 HA THR A 39 -4.875 -9.665 8.320 1.00 0.00 H new ATOM 0 HB THR A 39 -6.691 -11.806 7.158 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.883 -12.558 9.375 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.002 -13.336 8.111 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.275 -12.193 6.958 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.078 -11.938 8.708 1.00 0.00 H new ATOM 554 N CYS A 40 -4.067 -9.601 5.947 1.00 0.00 N ATOM 555 CA CYS A 40 -3.593 -9.492 4.575 1.00 0.00 C ATOM 556 C CYS A 40 -3.392 -10.875 3.963 1.00 0.00 C ATOM 557 O CYS A 40 -3.118 -11.841 4.679 1.00 0.00 O ATOM 558 CB CYS A 40 -2.279 -8.706 4.513 1.00 0.00 C ATOM 559 SG CYS A 40 -2.459 -6.913 4.785 1.00 0.00 S ATOM 0 H CYS A 40 -3.335 -9.528 6.654 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.351 -8.957 4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.594 -9.107 5.260 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.818 -8.869 3.539 1.00 0.00 H new ATOM 564 N PRO A 41 -3.555 -10.991 2.634 1.00 0.00 N ATOM 565 CA PRO A 41 -3.286 -12.238 1.910 1.00 0.00 C ATOM 566 C PRO A 41 -1.858 -12.734 2.138 1.00 0.00 C ATOM 567 O PRO A 41 -0.939 -11.932 2.305 1.00 0.00 O ATOM 568 CB PRO A 41 -3.490 -11.852 0.445 1.00 0.00 C ATOM 569 CG PRO A 41 -4.392 -10.669 0.484 1.00 0.00 C ATOM 570 CD PRO A 41 -4.033 -9.924 1.737 1.00 0.00 C ATOM 0 HA PRO A 41 -3.932 -13.052 2.240 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.542 -11.611 -0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.935 -12.670 -0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.254 -10.042 -0.397 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.438 -10.975 0.497 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.262 -9.175 1.554 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.893 -9.401 2.155 1.00 0.00 H new ATOM 578 N GLY A 42 -1.680 -14.050 2.140 1.00 0.00 N ATOM 579 CA GLY A 42 -0.374 -14.632 2.395 1.00 0.00 C ATOM 580 C GLY A 42 0.663 -14.217 1.370 1.00 0.00 C ATOM 581 O GLY A 42 1.838 -14.045 1.699 1.00 0.00 O ATOM 0 H GLY A 42 -2.422 -14.729 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.036 -14.335 3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.460 -15.719 2.399 1.00 0.00 H new ATOM 585 N ASP A 43 0.227 -14.049 0.131 1.00 0.00 N ATOM 586 CA ASP A 43 1.118 -13.630 -0.942 1.00 0.00 C ATOM 587 C ASP A 43 1.494 -12.161 -0.774 1.00 0.00 C ATOM 588 O ASP A 43 2.636 -11.768 -1.000 1.00 0.00 O ATOM 589 CB ASP A 43 0.446 -13.858 -2.301 1.00 0.00 C ATOM 590 CG ASP A 43 1.314 -13.436 -3.470 1.00 0.00 C ATOM 591 OD1 ASP A 43 2.082 -14.283 -3.972 1.00 0.00 O ATOM 592 OD2 ASP A 43 1.219 -12.266 -3.893 1.00 0.00 O ATOM 0 H ASP A 43 -0.740 -14.197 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 43 2.029 -14.227 -0.897 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.196 -14.914 -2.404 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.492 -13.304 -2.334 1.00 0.00 H new ATOM 597 N TYR A 44 0.532 -11.364 -0.324 1.00 0.00 N ATOM 598 CA TYR A 44 0.719 -9.921 -0.188 1.00 0.00 C ATOM 599 C TYR A 44 1.262 -9.546 1.192 1.00 0.00 C ATOM 600 O TYR A 44 0.893 -8.510 1.752 1.00 0.00 O ATOM 601 CB TYR A 44 -0.606 -9.190 -0.433 1.00 0.00 C ATOM 602 CG TYR A 44 -1.099 -9.278 -1.860 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.874 -10.350 -2.290 1.00 0.00 C ATOM 604 CD2 TYR A 44 -0.784 -8.285 -2.779 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.322 -10.428 -3.595 1.00 0.00 C ATOM 606 CE2 TYR A 44 -1.229 -8.355 -4.087 1.00 0.00 C ATOM 607 CZ TYR A 44 -1.995 -9.428 -4.491 1.00 0.00 C ATOM 608 OH TYR A 44 -2.437 -9.499 -5.791 1.00 0.00 O ATOM 0 H TYR A 44 -0.392 -11.694 -0.045 1.00 0.00 H new ATOM 0 HA TYR A 44 1.452 -9.616 -0.935 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.366 -9.604 0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.486 -8.140 -0.164 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.130 -11.134 -1.593 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.182 -7.444 -2.467 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.924 -11.266 -3.913 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.978 -7.573 -4.788 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.120 -8.716 -6.288 1.00 0.00 H new ATOM 618 N ALA A 45 2.147 -10.371 1.731 1.00 0.00 N ATOM 619 CA ALA A 45 2.763 -10.077 3.014 1.00 0.00 C ATOM 620 C ALA A 45 4.224 -9.674 2.849 1.00 0.00 C ATOM 621 O ALA A 45 5.124 -10.514 2.908 1.00 0.00 O ATOM 622 CB ALA A 45 2.645 -11.268 3.946 1.00 0.00 C ATOM 0 H ALA A 45 2.453 -11.244 1.302 1.00 0.00 H new ATOM 0 HA ALA A 45 2.230 -9.234 3.453 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.112 -11.030 4.902 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.593 -11.503 4.105 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.146 -12.128 3.502 1.00 0.00 H new ATOM 628 N ASN A 46 4.448 -8.387 2.629 1.00 0.00 N ATOM 629 CA ASN A 46 5.790 -7.838 2.488 1.00 0.00 C ATOM 630 C ASN A 46 5.818 -6.432 3.049 1.00 0.00 C ATOM 631 O ASN A 46 6.607 -6.173 3.982 1.00 0.00 O ATOM 632 CB ASN A 46 6.224 -7.818 1.021 1.00 0.00 C ATOM 633 CG ASN A 46 7.312 -8.833 0.707 1.00 0.00 C ATOM 634 OD1 ASN A 46 8.148 -8.608 -0.173 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.313 -9.958 1.410 1.00 0.00 N ATOM 636 OXT ASN A 46 5.014 -5.607 2.584 1.00 0.00 O ATOM 0 H ASN A 46 3.705 -7.693 2.543 1.00 0.00 H new ATOM 0 HA ASN A 46 6.485 -8.472 3.039 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.358 -8.016 0.389 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.582 -6.820 0.768 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.020 -10.671 1.231 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.607 -10.110 2.130 1.00 0.00 H new TER 643 ASN A 46