USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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 5 THR OG1 : rot -110:sc= 1.06 USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0.864 USER MOD Set 2.1: A 19 LYS NZ :NH3+ -166:sc= 0.882 (180deg=0) USER MOD Set 2.2: A 37 THR OG1 : rot 113:sc= 0.346 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0272 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.686 X(o=-0.69,f=-0.67) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.131 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0965 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0571) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 2 -11.923 1.588 -5.330 1.00 0.00 N ATOM 23 CA PRO A 2 -12.297 0.625 -4.282 1.00 0.00 C ATOM 24 C PRO A 2 -12.700 1.247 -2.939 1.00 0.00 C ATOM 25 O PRO A 2 -13.886 1.400 -2.652 1.00 0.00 O ATOM 26 CB PRO A 2 -11.016 -0.175 -4.123 1.00 0.00 C ATOM 27 CG PRO A 2 -10.445 -0.237 -5.496 1.00 0.00 C ATOM 28 CD PRO A 2 -10.853 1.040 -6.189 1.00 0.00 C ATOM 0 HA PRO A 2 -13.184 0.059 -4.567 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.329 0.309 -3.429 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.216 -1.172 -3.731 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.359 -0.329 -5.461 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.822 -1.107 -6.034 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.016 1.733 -6.274 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.212 0.848 -7.200 1.00 0.00 H new ATOM 36 N ARG A 3 -11.715 1.600 -2.114 1.00 0.00 N ATOM 37 CA ARG A 3 -11.997 2.112 -0.776 1.00 0.00 C ATOM 38 C ARG A 3 -10.802 2.871 -0.198 1.00 0.00 C ATOM 39 O ARG A 3 -10.954 3.975 0.318 1.00 0.00 O ATOM 40 CB ARG A 3 -12.413 0.967 0.163 1.00 0.00 C ATOM 41 CG ARG A 3 -11.401 -0.163 0.269 1.00 0.00 C ATOM 42 CD ARG A 3 -11.735 -1.108 1.410 1.00 0.00 C ATOM 43 NE ARG A 3 -11.335 -0.563 2.702 1.00 0.00 N ATOM 44 CZ ARG A 3 -11.623 -1.128 3.871 1.00 0.00 C ATOM 45 NH1 ARG A 3 -12.391 -2.210 3.923 1.00 0.00 N ATOM 46 NH2 ARG A 3 -11.152 -0.602 4.990 1.00 0.00 N ATOM 0 H ARG A 3 -10.724 1.541 -2.347 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.825 2.816 -0.861 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.587 1.376 1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.361 0.557 -0.184 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.376 -0.718 -0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.405 0.253 0.420 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.807 -1.306 1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.235 -2.063 1.248 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.801 0.306 2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.764 -2.613 3.063 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.608 -2.639 4.823 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.570 0.235 4.955 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.371 -1.033 5.888 1.00 0.00 H new ATOM 60 N ASP A 4 -9.615 2.284 -0.292 1.00 0.00 N ATOM 61 CA ASP A 4 -8.418 2.883 0.297 1.00 0.00 C ATOM 62 C ASP A 4 -7.361 3.171 -0.764 1.00 0.00 C ATOM 63 O ASP A 4 -6.302 3.717 -0.463 1.00 0.00 O ATOM 64 CB ASP A 4 -7.835 1.971 1.385 1.00 0.00 C ATOM 65 CG ASP A 4 -8.577 2.068 2.707 1.00 0.00 C ATOM 66 OD1 ASP A 4 -8.068 2.732 3.639 1.00 0.00 O ATOM 67 OD2 ASP A 4 -9.665 1.471 2.833 1.00 0.00 O ATOM 0 H ASP A 4 -9.453 1.397 -0.768 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.713 3.830 0.749 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.860 0.939 1.037 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.788 2.229 1.544 1.00 0.00 H new ATOM 72 N THR A 5 -7.656 2.800 -2.003 1.00 0.00 N ATOM 73 CA THR A 5 -6.758 3.047 -3.124 1.00 0.00 C ATOM 74 C THR A 5 -6.410 4.529 -3.259 1.00 0.00 C ATOM 75 O THR A 5 -5.238 4.908 -3.253 1.00 0.00 O ATOM 76 CB THR A 5 -7.410 2.583 -4.429 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.125 1.369 -4.190 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.362 2.369 -5.509 1.00 0.00 C ATOM 0 H THR A 5 -8.520 2.322 -2.259 1.00 0.00 H new ATOM 0 HA THR A 5 -5.842 2.488 -2.931 1.00 0.00 H new ATOM 0 HB THR A 5 -8.099 3.353 -4.776 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.667 0.626 -4.636 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.848 2.040 -6.427 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.833 3.304 -5.694 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.652 1.610 -5.182 1.00 0.00 H new ATOM 86 N SER A 6 -7.437 5.361 -3.371 1.00 0.00 N ATOM 87 CA SER A 6 -7.250 6.796 -3.547 1.00 0.00 C ATOM 88 C SER A 6 -6.590 7.414 -2.318 1.00 0.00 C ATOM 89 O SER A 6 -5.915 8.439 -2.408 1.00 0.00 O ATOM 90 CB SER A 6 -8.598 7.458 -3.831 1.00 0.00 C ATOM 91 OG SER A 6 -9.596 6.961 -2.956 1.00 0.00 O ATOM 0 H SER A 6 -8.413 5.065 -3.343 1.00 0.00 H new ATOM 0 HA SER A 6 -6.587 6.964 -4.396 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.510 8.538 -3.714 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.889 7.272 -4.865 1.00 0.00 H new ATOM 0 HG SER A 6 -10.451 7.398 -3.153 1.00 0.00 H new ATOM 97 N ARG A 7 -6.786 6.770 -1.175 1.00 0.00 N ATOM 98 CA ARG A 7 -6.138 7.170 0.065 1.00 0.00 C ATOM 99 C ARG A 7 -4.635 6.947 -0.046 1.00 0.00 C ATOM 100 O ARG A 7 -3.835 7.772 0.389 1.00 0.00 O ATOM 101 CB ARG A 7 -6.710 6.344 1.219 1.00 0.00 C ATOM 102 CG ARG A 7 -6.146 6.673 2.588 1.00 0.00 C ATOM 103 CD ARG A 7 -6.746 5.749 3.634 1.00 0.00 C ATOM 104 NE ARG A 7 -6.391 6.124 4.999 1.00 0.00 N ATOM 105 CZ ARG A 7 -6.882 5.512 6.076 1.00 0.00 C ATOM 106 NH1 ARG A 7 -7.680 4.457 5.938 1.00 0.00 N ATOM 107 NH2 ARG A 7 -6.565 5.944 7.291 1.00 0.00 N ATOM 0 H ARG A 7 -7.397 5.958 -1.082 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.322 8.228 0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.791 6.485 1.245 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.531 5.289 1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.061 6.568 2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.364 7.711 2.840 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.831 5.752 3.533 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.411 4.729 3.445 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.735 6.893 5.135 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.917 4.115 5.007 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.055 3.990 6.764 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.944 6.746 7.401 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.942 5.474 8.114 1.00 0.00 H new ATOM 121 N CYS A 8 -4.272 5.831 -0.658 1.00 0.00 N ATOM 122 CA CYS A 8 -2.877 5.460 -0.835 1.00 0.00 C ATOM 123 C CYS A 8 -2.184 6.389 -1.822 1.00 0.00 C ATOM 124 O CYS A 8 -1.057 6.831 -1.596 1.00 0.00 O ATOM 125 CB CYS A 8 -2.796 4.020 -1.332 1.00 0.00 C ATOM 126 SG CYS A 8 -1.097 3.408 -1.578 1.00 0.00 S ATOM 0 H CYS A 8 -4.934 5.158 -1.045 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.369 5.549 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.304 3.372 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.338 3.942 -2.274 1.00 0.00 H new ATOM 131 N VAL A 9 -2.878 6.710 -2.907 1.00 0.00 N ATOM 132 CA VAL A 9 -2.339 7.618 -3.910 1.00 0.00 C ATOM 133 C VAL A 9 -2.414 9.049 -3.399 1.00 0.00 C ATOM 134 O VAL A 9 -1.700 9.935 -3.873 1.00 0.00 O ATOM 135 CB VAL A 9 -3.102 7.499 -5.243 1.00 0.00 C ATOM 136 CG1 VAL A 9 -2.393 8.258 -6.358 1.00 0.00 C ATOM 137 CG2 VAL A 9 -3.292 6.039 -5.615 1.00 0.00 C ATOM 0 H VAL A 9 -3.812 6.356 -3.114 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.299 7.345 -4.091 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.084 7.953 -5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.957 8.154 -7.285 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.323 9.313 -6.093 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.391 7.851 -6.495 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.833 5.971 -6.559 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.318 5.560 -5.719 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.862 5.536 -4.834 1.00 0.00 H new ATOM 147 N GLY A 10 -3.292 9.259 -2.422 1.00 0.00 N ATOM 148 CA GLY A 10 -3.342 10.526 -1.717 1.00 0.00 C ATOM 149 C GLY A 10 -1.999 10.854 -1.109 1.00 0.00 C ATOM 150 O GLY A 10 -1.606 12.018 -1.027 1.00 0.00 O ATOM 0 H GLY A 10 -3.973 8.569 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.639 11.318 -2.404 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.100 10.482 -0.935 1.00 0.00 H new ATOM 154 N TYR A 11 -1.298 9.811 -0.686 1.00 0.00 N ATOM 155 CA TYR A 11 0.092 9.925 -0.296 1.00 0.00 C ATOM 156 C TYR A 11 0.962 9.777 -1.544 1.00 0.00 C ATOM 157 O TYR A 11 0.847 10.574 -2.473 1.00 0.00 O ATOM 158 CB TYR A 11 0.447 8.865 0.755 1.00 0.00 C ATOM 159 CG TYR A 11 -0.235 9.080 2.086 1.00 0.00 C ATOM 160 CD1 TYR A 11 0.457 9.637 3.151 1.00 0.00 C ATOM 161 CD2 TYR A 11 -1.565 8.728 2.279 1.00 0.00 C ATOM 162 CE1 TYR A 11 -0.153 9.836 4.372 1.00 0.00 C ATOM 163 CE2 TYR A 11 -2.184 8.926 3.497 1.00 0.00 C ATOM 164 CZ TYR A 11 -1.473 9.479 4.541 1.00 0.00 C ATOM 165 OH TYR A 11 -2.083 9.677 5.760 1.00 0.00 O ATOM 0 H TYR A 11 -1.679 8.868 -0.605 1.00 0.00 H new ATOM 0 HA TYR A 11 0.271 10.901 0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.176 7.881 0.372 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.527 8.862 0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.491 9.920 3.022 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.123 8.293 1.463 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.401 10.269 5.191 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.219 8.649 3.631 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.014 9.374 5.713 1.00 0.00 H new ATOM 175 N HIS A 12 1.804 8.747 -1.583 1.00 0.00 N ATOM 176 CA HIS A 12 2.645 8.470 -2.749 1.00 0.00 C ATOM 177 C HIS A 12 3.035 6.998 -2.730 1.00 0.00 C ATOM 178 O HIS A 12 3.877 6.599 -1.927 1.00 0.00 O ATOM 179 CB HIS A 12 3.948 9.297 -2.740 1.00 0.00 C ATOM 180 CG HIS A 12 3.787 10.773 -2.535 1.00 0.00 C ATOM 181 ND1 HIS A 12 3.568 11.664 -3.564 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.835 11.513 -1.404 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.491 12.888 -3.072 1.00 0.00 C ATOM 184 NE2 HIS A 12 3.649 12.825 -1.762 1.00 0.00 N ATOM 0 H HIS A 12 1.924 8.085 -0.816 1.00 0.00 H new ATOM 0 HA HIS A 12 2.071 8.733 -3.638 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.596 8.909 -1.954 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.464 9.136 -3.686 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.991 11.140 -0.403 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.327 13.789 -3.645 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.635 13.620 -1.123 1.00 0.00 H new ATOM 193 N GLY A 13 2.448 6.196 -3.606 1.00 0.00 N ATOM 194 CA GLY A 13 2.787 4.786 -3.627 1.00 0.00 C ATOM 195 C GLY A 13 1.893 3.981 -4.539 1.00 0.00 C ATOM 196 O GLY A 13 1.484 4.467 -5.597 1.00 0.00 O ATOM 0 H GLY A 13 1.753 6.489 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.823 4.671 -3.947 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.720 4.386 -2.615 1.00 0.00 H new ATOM 200 N TYR A 14 1.579 2.756 -4.132 1.00 0.00 N ATOM 201 CA TYR A 14 0.807 1.847 -4.973 1.00 0.00 C ATOM 202 C TYR A 14 0.247 0.679 -4.165 1.00 0.00 C ATOM 203 O TYR A 14 0.534 0.532 -2.975 1.00 0.00 O ATOM 204 CB TYR A 14 1.666 1.323 -6.131 1.00 0.00 C ATOM 205 CG TYR A 14 2.906 0.563 -5.707 1.00 0.00 C ATOM 206 CD1 TYR A 14 2.916 -0.826 -5.678 1.00 0.00 C ATOM 207 CD2 TYR A 14 4.068 1.233 -5.342 1.00 0.00 C ATOM 208 CE1 TYR A 14 4.046 -1.523 -5.297 1.00 0.00 C ATOM 209 CE2 TYR A 14 5.199 0.542 -4.960 1.00 0.00 C ATOM 210 CZ TYR A 14 5.183 -0.835 -4.937 1.00 0.00 C ATOM 211 OH TYR A 14 6.308 -1.527 -4.555 1.00 0.00 O ATOM 0 H TYR A 14 1.846 2.370 -3.227 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.033 2.410 -5.381 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.053 0.672 -6.754 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.968 2.167 -6.752 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.026 -1.370 -5.958 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.086 2.313 -5.358 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.038 -2.603 -5.282 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.093 1.079 -4.680 1.00 0.00 H new ATOM 0 HH TYR A 14 7.022 -0.894 -4.334 1.00 0.00 H new ATOM 221 N CYS A 15 -0.539 -0.153 -4.837 1.00 0.00 N ATOM 222 CA CYS A 15 -1.254 -1.249 -4.197 1.00 0.00 C ATOM 223 C CYS A 15 -0.634 -2.597 -4.545 1.00 0.00 C ATOM 224 O CYS A 15 -0.322 -2.859 -5.708 1.00 0.00 O ATOM 225 CB CYS A 15 -2.712 -1.232 -4.654 1.00 0.00 C ATOM 226 SG CYS A 15 -3.575 0.338 -4.308 1.00 0.00 S ATOM 0 H CYS A 15 -0.699 -0.086 -5.842 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.191 -1.114 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.749 -1.428 -5.726 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.246 -2.045 -4.163 1.00 0.00 H new ATOM 231 N ILE A 16 -0.457 -3.457 -3.545 1.00 0.00 N ATOM 232 CA ILE A 16 0.055 -4.798 -3.787 1.00 0.00 C ATOM 233 C ILE A 16 -0.823 -5.842 -3.109 1.00 0.00 C ATOM 234 O ILE A 16 -1.469 -5.566 -2.101 1.00 0.00 O ATOM 235 CB ILE A 16 1.505 -4.983 -3.277 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.529 -5.152 -1.757 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.380 -3.815 -3.695 1.00 0.00 C ATOM 238 CD1 ILE A 16 2.911 -5.408 -1.194 1.00 0.00 C ATOM 0 H ILE A 16 -0.660 -3.249 -2.567 1.00 0.00 H new ATOM 0 HA ILE A 16 0.045 -4.932 -4.869 1.00 0.00 H new ATOM 0 HB ILE A 16 1.906 -5.890 -3.730 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.118 -4.255 -1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.875 -5.980 -1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.394 -3.969 -3.325 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.398 -3.745 -4.783 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.978 -2.892 -3.278 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.848 -5.517 -0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.317 -6.322 -1.628 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.564 -4.570 -1.437 1.00 0.00 H new ATOM 250 N ARG A 17 -0.860 -7.031 -3.680 1.00 0.00 N ATOM 251 CA ARG A 17 -1.472 -8.169 -3.017 1.00 0.00 C ATOM 252 C ARG A 17 -0.424 -8.901 -2.180 1.00 0.00 C ATOM 253 O ARG A 17 0.168 -9.887 -2.621 1.00 0.00 O ATOM 254 CB ARG A 17 -2.113 -9.130 -4.039 1.00 0.00 C ATOM 255 CG ARG A 17 -1.545 -9.063 -5.465 1.00 0.00 C ATOM 256 CD ARG A 17 -0.056 -9.394 -5.540 1.00 0.00 C ATOM 257 NE ARG A 17 0.771 -8.191 -5.696 1.00 0.00 N ATOM 258 CZ ARG A 17 2.045 -8.102 -5.320 1.00 0.00 C ATOM 259 NH1 ARG A 17 2.633 -9.115 -4.698 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.726 -6.990 -5.562 1.00 0.00 N ATOM 0 H ARG A 17 -0.474 -7.235 -4.602 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.264 -7.804 -2.363 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.001 -10.150 -3.671 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.182 -8.923 -4.084 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.096 -9.756 -6.101 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.708 -8.063 -5.867 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.243 -9.924 -4.636 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.123 -10.068 -6.378 1.00 0.00 H new ATOM 0 HE ARG A 17 0.341 -7.369 -6.120 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.109 -9.969 -4.505 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.609 -9.041 -4.412 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.273 -6.207 -6.034 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.702 -6.917 -5.276 1.00 0.00 H new ATOM 274 N SER A 18 -0.219 -8.408 -0.967 1.00 0.00 N ATOM 275 CA SER A 18 0.755 -8.962 -0.038 1.00 0.00 C ATOM 276 C SER A 18 0.776 -8.097 1.214 1.00 0.00 C ATOM 277 O SER A 18 0.458 -6.913 1.148 1.00 0.00 O ATOM 278 CB SER A 18 2.154 -9.004 -0.670 1.00 0.00 C ATOM 279 OG SER A 18 3.096 -9.622 0.191 1.00 0.00 O ATOM 0 H SER A 18 -0.728 -7.605 -0.597 1.00 0.00 H new ATOM 0 HA SER A 18 0.472 -9.984 0.214 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.112 -9.547 -1.614 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.481 -7.990 -0.900 1.00 0.00 H new ATOM 0 HG SER A 18 3.975 -9.634 -0.241 1.00 0.00 H new ATOM 285 N LYS A 19 1.131 -8.679 2.350 1.00 0.00 N ATOM 286 CA LYS A 19 1.288 -7.906 3.572 1.00 0.00 C ATOM 287 C LYS A 19 2.751 -7.541 3.776 1.00 0.00 C ATOM 288 O LYS A 19 3.149 -7.086 4.850 1.00 0.00 O ATOM 289 CB LYS A 19 0.774 -8.694 4.777 1.00 0.00 C ATOM 290 CG LYS A 19 -0.662 -9.168 4.633 1.00 0.00 C ATOM 291 CD LYS A 19 -1.627 -8.020 4.366 1.00 0.00 C ATOM 292 CE LYS A 19 -1.623 -6.990 5.486 1.00 0.00 C ATOM 293 NZ LYS A 19 -2.469 -5.813 5.156 1.00 0.00 N ATOM 0 H LYS A 19 1.315 -9.677 2.451 1.00 0.00 H new ATOM 0 HA LYS A 19 0.702 -6.992 3.479 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.418 -9.559 4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.853 -8.071 5.668 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.724 -9.889 3.818 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.963 -9.689 5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.359 -7.534 3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.635 -8.417 4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.984 -7.451 6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.601 -6.662 5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.260 -5.039 5.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.267 -5.502 4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.473 -6.074 5.234 1.00 0.00 H new ATOM 307 N VAL A 20 3.552 -7.758 2.742 1.00 0.00 N ATOM 308 CA VAL A 20 4.973 -7.457 2.789 1.00 0.00 C ATOM 309 C VAL A 20 5.348 -6.488 1.675 1.00 0.00 C ATOM 310 O VAL A 20 5.445 -6.874 0.506 1.00 0.00 O ATOM 311 CB VAL A 20 5.826 -8.736 2.656 1.00 0.00 C ATOM 312 CG1 VAL A 20 7.307 -8.410 2.767 1.00 0.00 C ATOM 313 CG2 VAL A 20 5.423 -9.766 3.702 1.00 0.00 C ATOM 0 H VAL A 20 3.236 -8.145 1.853 1.00 0.00 H new ATOM 0 HA VAL A 20 5.177 -7.001 3.758 1.00 0.00 H new ATOM 0 HB VAL A 20 5.644 -9.163 1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.889 -9.326 2.670 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.587 -7.717 1.974 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.507 -7.953 3.736 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.038 -10.659 3.589 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.569 -9.349 4.698 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.374 -10.029 3.569 1.00 0.00 H new ATOM 323 N CYS A 21 5.538 -5.231 2.035 1.00 0.00 N ATOM 324 CA CYS A 21 5.924 -4.214 1.076 1.00 0.00 C ATOM 325 C CYS A 21 7.430 -4.227 0.838 1.00 0.00 C ATOM 326 O CYS A 21 8.217 -4.455 1.762 1.00 0.00 O ATOM 327 CB CYS A 21 5.478 -2.835 1.562 1.00 0.00 C ATOM 328 SG CYS A 21 3.673 -2.589 1.489 1.00 0.00 S ATOM 0 H CYS A 21 5.430 -4.890 2.990 1.00 0.00 H new ATOM 0 HA CYS A 21 5.430 -4.435 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.815 -2.694 2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.966 -2.070 0.958 1.00 0.00 H new ATOM 333 N PRO A 22 7.844 -4.014 -0.421 1.00 0.00 N ATOM 334 CA PRO A 22 9.253 -3.898 -0.779 1.00 0.00 C ATOM 335 C PRO A 22 9.820 -2.563 -0.327 1.00 0.00 C ATOM 336 O PRO A 22 9.087 -1.587 -0.187 1.00 0.00 O ATOM 337 CB PRO A 22 9.256 -3.989 -2.300 1.00 0.00 C ATOM 338 CG PRO A 22 7.898 -3.550 -2.724 1.00 0.00 C ATOM 339 CD PRO A 22 6.960 -3.861 -1.590 1.00 0.00 C ATOM 0 HA PRO A 22 9.866 -4.665 -0.307 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.028 -3.351 -2.730 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.462 -5.006 -2.633 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.890 -2.483 -2.949 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.591 -4.069 -3.632 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.237 -3.059 -1.440 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.392 -4.771 -1.781 1.00 0.00 H new ATOM 347 N LYS A 23 11.115 -2.514 -0.093 1.00 0.00 N ATOM 348 CA LYS A 23 11.726 -1.301 0.414 1.00 0.00 C ATOM 349 C LYS A 23 12.303 -0.453 -0.713 1.00 0.00 C ATOM 350 O LYS A 23 12.750 -0.972 -1.737 1.00 0.00 O ATOM 351 CB LYS A 23 12.804 -1.615 1.460 1.00 0.00 C ATOM 352 CG LYS A 23 12.249 -1.996 2.830 1.00 0.00 C ATOM 353 CD LYS A 23 11.489 -3.315 2.804 1.00 0.00 C ATOM 354 CE LYS A 23 10.817 -3.604 4.138 1.00 0.00 C ATOM 355 NZ LYS A 23 11.797 -3.713 5.251 1.00 0.00 N ATOM 0 H LYS A 23 11.760 -3.290 -0.243 1.00 0.00 H new ATOM 0 HA LYS A 23 10.940 -0.723 0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.426 -2.431 1.092 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.452 -0.746 1.571 1.00 0.00 H new ATOM 0 HG2 LYS A 23 13.069 -2.067 3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.587 -1.205 3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.736 -3.286 2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.175 -4.126 2.559 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.103 -2.812 4.362 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.250 -4.532 4.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.309 -4.026 6.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.533 -4.404 4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.236 -2.785 5.419 1.00 0.00 H new ATOM 369 N PRO A 24 12.288 0.873 -0.521 1.00 0.00 N ATOM 370 CA PRO A 24 11.705 1.475 0.667 1.00 0.00 C ATOM 371 C PRO A 24 10.231 1.850 0.488 1.00 0.00 C ATOM 372 O PRO A 24 9.894 2.765 -0.262 1.00 0.00 O ATOM 373 CB PRO A 24 12.570 2.716 0.830 1.00 0.00 C ATOM 374 CG PRO A 24 12.912 3.131 -0.565 1.00 0.00 C ATOM 375 CD PRO A 24 12.860 1.884 -1.418 1.00 0.00 C ATOM 0 HA PRO A 24 11.698 0.804 1.526 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.034 3.505 1.357 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.468 2.499 1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.207 3.878 -0.930 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.903 3.583 -0.602 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.241 2.030 -2.303 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.852 1.595 -1.766 1.00 0.00 H new ATOM 383 N PHE A 25 9.371 1.164 1.229 1.00 0.00 N ATOM 384 CA PHE A 25 7.946 1.462 1.273 1.00 0.00 C ATOM 385 C PHE A 25 7.379 0.986 2.597 1.00 0.00 C ATOM 386 O PHE A 25 7.959 0.114 3.247 1.00 0.00 O ATOM 387 CB PHE A 25 7.179 0.790 0.124 1.00 0.00 C ATOM 388 CG PHE A 25 7.240 1.532 -1.186 1.00 0.00 C ATOM 389 CD1 PHE A 25 8.188 1.220 -2.148 1.00 0.00 C ATOM 390 CD2 PHE A 25 6.339 2.547 -1.447 1.00 0.00 C ATOM 391 CE1 PHE A 25 8.232 1.913 -3.344 1.00 0.00 C ATOM 392 CE2 PHE A 25 6.375 3.244 -2.636 1.00 0.00 C ATOM 393 CZ PHE A 25 7.325 2.928 -3.589 1.00 0.00 C ATOM 0 H PHE A 25 9.645 0.380 1.821 1.00 0.00 H new ATOM 0 HA PHE A 25 7.827 2.540 1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.576 -0.214 -0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.135 0.680 0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.899 0.428 -1.962 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.594 2.799 -0.707 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.975 1.662 -4.087 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.663 4.035 -2.822 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.359 3.472 -4.522 1.00 0.00 H new ATOM 403 N ALA A 26 6.261 1.557 2.994 1.00 0.00 N ATOM 404 CA ALA A 26 5.614 1.176 4.237 1.00 0.00 C ATOM 405 C ALA A 26 4.270 0.525 3.958 1.00 0.00 C ATOM 406 O ALA A 26 3.536 0.964 3.069 1.00 0.00 O ATOM 407 CB ALA A 26 5.436 2.389 5.140 1.00 0.00 C ATOM 0 H ALA A 26 5.778 2.289 2.474 1.00 0.00 H new ATOM 0 HA ALA A 26 6.251 0.454 4.748 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.950 2.084 6.067 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.411 2.820 5.367 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.820 3.132 4.634 1.00 0.00 H new ATOM 413 N ALA A 27 3.963 -0.528 4.708 1.00 0.00 N ATOM 414 CA ALA A 27 2.687 -1.215 4.585 1.00 0.00 C ATOM 415 C ALA A 27 1.574 -0.363 5.176 1.00 0.00 C ATOM 416 O ALA A 27 1.263 -0.448 6.364 1.00 0.00 O ATOM 417 CB ALA A 27 2.745 -2.573 5.267 1.00 0.00 C ATOM 0 H ALA A 27 4.586 -0.925 5.411 1.00 0.00 H new ATOM 0 HA ALA A 27 2.476 -1.375 3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.782 -3.073 5.165 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.520 -3.181 4.801 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.974 -2.440 6.324 1.00 0.00 H new ATOM 423 N PHE A 28 0.992 0.466 4.335 1.00 0.00 N ATOM 424 CA PHE A 28 -0.036 1.400 4.746 1.00 0.00 C ATOM 425 C PHE A 28 -1.393 0.707 4.775 1.00 0.00 C ATOM 426 O PHE A 28 -2.099 0.677 3.769 1.00 0.00 O ATOM 427 CB PHE A 28 -0.033 2.587 3.773 1.00 0.00 C ATOM 428 CG PHE A 28 -0.987 3.704 4.105 1.00 0.00 C ATOM 429 CD1 PHE A 28 -0.517 4.879 4.663 1.00 0.00 C ATOM 430 CD2 PHE A 28 -2.342 3.587 3.845 1.00 0.00 C ATOM 431 CE1 PHE A 28 -1.380 5.914 4.956 1.00 0.00 C ATOM 432 CE2 PHE A 28 -3.210 4.617 4.138 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.729 5.782 4.694 1.00 0.00 C ATOM 0 H PHE A 28 1.220 0.511 3.342 1.00 0.00 H new ATOM 0 HA PHE A 28 0.164 1.766 5.753 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.976 2.996 3.731 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.269 2.216 2.775 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.537 4.987 4.872 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.724 2.677 3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.001 6.827 5.390 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.265 4.511 3.932 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.406 6.591 4.925 1.00 0.00 H new ATOM 443 N GLY A 29 -1.717 0.119 5.928 1.00 0.00 N ATOM 444 CA GLY A 29 -3.016 -0.485 6.154 1.00 0.00 C ATOM 445 C GLY A 29 -3.484 -1.349 5.006 1.00 0.00 C ATOM 446 O GLY A 29 -3.004 -2.468 4.815 1.00 0.00 O ATOM 0 H GLY A 29 -1.083 0.052 6.724 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.975 -1.089 7.060 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.749 0.302 6.329 1.00 0.00 H new ATOM 450 N THR A 30 -4.406 -0.809 4.232 1.00 0.00 N ATOM 451 CA THR A 30 -4.999 -1.527 3.129 1.00 0.00 C ATOM 452 C THR A 30 -5.141 -0.637 1.903 1.00 0.00 C ATOM 453 O THR A 30 -5.134 0.591 1.993 1.00 0.00 O ATOM 454 CB THR A 30 -6.375 -2.085 3.531 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.161 -1.062 4.162 1.00 0.00 O ATOM 456 CG2 THR A 30 -6.198 -3.262 4.473 1.00 0.00 C ATOM 0 H THR A 30 -4.762 0.139 4.353 1.00 0.00 H new ATOM 0 HA THR A 30 -4.336 -2.354 2.876 1.00 0.00 H new ATOM 0 HB THR A 30 -6.896 -2.421 2.634 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.035 -1.428 4.412 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.176 -3.653 4.754 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.624 -4.044 3.975 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.667 -2.936 5.367 1.00 0.00 H new ATOM 464 N CYS A 31 -5.232 -1.286 0.769 1.00 0.00 N ATOM 465 CA CYS A 31 -5.474 -0.650 -0.509 1.00 0.00 C ATOM 466 C CYS A 31 -6.813 -1.123 -1.013 1.00 0.00 C ATOM 467 O CYS A 31 -7.671 -1.451 -0.197 1.00 0.00 O ATOM 468 CB CYS A 31 -4.376 -0.979 -1.502 1.00 0.00 C ATOM 469 SG CYS A 31 -3.504 0.492 -2.132 1.00 0.00 S ATOM 0 H CYS A 31 -5.138 -2.300 0.704 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.477 0.433 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.655 -1.644 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.807 -1.524 -2.342 1.00 0.00 H new ATOM 474 N SER A 32 -7.034 -1.036 -2.323 1.00 0.00 N ATOM 475 CA SER A 32 -8.219 -1.599 -2.952 1.00 0.00 C ATOM 476 C SER A 32 -8.707 -2.850 -2.220 1.00 0.00 C ATOM 477 O SER A 32 -8.125 -3.930 -2.353 1.00 0.00 O ATOM 478 CB SER A 32 -7.875 -1.953 -4.392 1.00 0.00 C ATOM 479 OG SER A 32 -7.123 -0.913 -4.999 1.00 0.00 O ATOM 0 H SER A 32 -6.398 -0.575 -2.973 1.00 0.00 H new ATOM 0 HA SER A 32 -9.021 -0.862 -2.913 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.306 -2.882 -4.417 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.791 -2.125 -4.958 1.00 0.00 H new ATOM 0 HG SER A 32 -6.911 -1.160 -5.923 1.00 0.00 H new ATOM 485 N TRP A 33 -9.797 -2.678 -1.468 1.00 0.00 N ATOM 486 CA TRP A 33 -10.395 -3.739 -0.659 1.00 0.00 C ATOM 487 C TRP A 33 -9.397 -4.331 0.345 1.00 0.00 C ATOM 488 O TRP A 33 -8.201 -4.052 0.303 1.00 0.00 O ATOM 489 CB TRP A 33 -10.982 -4.810 -1.577 1.00 0.00 C ATOM 490 CG TRP A 33 -11.876 -4.206 -2.619 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.767 -4.335 -3.972 1.00 0.00 C ATOM 492 CD2 TRP A 33 -12.986 -3.325 -2.388 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.759 -3.617 -4.595 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.519 -2.988 -3.644 1.00 0.00 C ATOM 495 CE3 TRP A 33 -13.589 -2.802 -1.239 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.621 -2.149 -3.784 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -14.679 -1.965 -1.381 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.186 -1.649 -2.646 1.00 0.00 C ATOM 0 H TRP A 33 -10.293 -1.789 -1.404 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.200 -3.309 -0.063 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.174 -5.359 -2.062 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.546 -5.530 -0.984 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -11.012 -4.916 -4.480 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.906 -3.561 -5.603 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.209 -3.048 -0.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.015 -1.902 -4.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.147 -1.548 -0.502 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.042 -0.996 -2.724 1.00 0.00 H new ATOM 509 N ARG A 34 -9.892 -5.145 1.265 1.00 0.00 N ATOM 510 CA ARG A 34 -9.043 -5.730 2.303 1.00 0.00 C ATOM 511 C ARG A 34 -8.206 -6.878 1.740 1.00 0.00 C ATOM 512 O ARG A 34 -7.794 -7.783 2.464 1.00 0.00 O ATOM 513 CB ARG A 34 -9.893 -6.216 3.482 1.00 0.00 C ATOM 514 CG ARG A 34 -10.854 -7.343 3.132 1.00 0.00 C ATOM 515 CD ARG A 34 -11.665 -7.777 4.340 1.00 0.00 C ATOM 516 NE ARG A 34 -10.817 -8.264 5.428 1.00 0.00 N ATOM 517 CZ ARG A 34 -11.242 -8.446 6.677 1.00 0.00 C ATOM 518 NH1 ARG A 34 -12.503 -8.185 7.000 1.00 0.00 N ATOM 519 NH2 ARG A 34 -10.403 -8.890 7.603 1.00 0.00 N ATOM 0 H ARG A 34 -10.873 -5.418 1.318 1.00 0.00 H new ATOM 0 HA ARG A 34 -8.363 -4.956 2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -9.230 -6.552 4.279 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -10.464 -5.375 3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.527 -7.016 2.339 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -10.293 -8.193 2.744 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -12.263 -6.937 4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -12.362 -8.562 4.045 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.842 -8.477 5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.151 -7.844 6.290 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.824 -8.326 7.958 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.434 -9.092 7.358 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.727 -9.030 8.560 1.00 0.00 H new ATOM 533 N GLN A 35 -7.966 -6.825 0.440 1.00 0.00 N ATOM 534 CA GLN A 35 -7.234 -7.861 -0.265 1.00 0.00 C ATOM 535 C GLN A 35 -5.825 -7.385 -0.566 1.00 0.00 C ATOM 536 O GLN A 35 -4.878 -8.173 -0.611 1.00 0.00 O ATOM 537 CB GLN A 35 -7.949 -8.180 -1.573 1.00 0.00 C ATOM 538 CG GLN A 35 -9.438 -8.412 -1.401 1.00 0.00 C ATOM 539 CD GLN A 35 -9.752 -9.732 -0.731 1.00 0.00 C ATOM 540 OE1 GLN A 35 -9.796 -9.727 0.586 1.00 0.00 O flip ATOM 541 NE2 GLN A 35 -9.941 -10.753 -1.395 1.00 0.00 N flip ATOM 0 H GLN A 35 -8.275 -6.058 -0.157 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.185 -8.754 0.358 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.795 -7.359 -2.273 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.499 -9.067 -2.018 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.862 -7.600 -0.810 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.921 -8.381 -2.378 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.898 -10.714 -2.413 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.140 -11.637 -0.926 1.00 0.00 H new ATOM 550 N LYS A 36 -5.696 -6.083 -0.771 1.00 0.00 N ATOM 551 CA LYS A 36 -4.426 -5.496 -1.153 1.00 0.00 C ATOM 552 C LYS A 36 -3.933 -4.570 -0.052 1.00 0.00 C ATOM 553 O LYS A 36 -4.729 -3.920 0.625 1.00 0.00 O ATOM 554 CB LYS A 36 -4.574 -4.709 -2.465 1.00 0.00 C ATOM 555 CG LYS A 36 -5.484 -5.372 -3.483 1.00 0.00 C ATOM 556 CD LYS A 36 -4.750 -6.441 -4.258 1.00 0.00 C ATOM 557 CE LYS A 36 -3.828 -5.819 -5.288 1.00 0.00 C ATOM 558 NZ LYS A 36 -4.556 -5.437 -6.526 1.00 0.00 N ATOM 0 H LYS A 36 -6.459 -5.413 -0.678 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.702 -6.297 -1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.961 -3.716 -2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.588 -4.573 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.342 -5.812 -2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.871 -4.621 -4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.172 -7.062 -3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.467 -7.096 -4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.350 -4.937 -4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.034 -6.523 -5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.890 -5.016 -7.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.991 -6.282 -6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.297 -4.745 -6.294 1.00 0.00 H new ATOM 572 N THR A 37 -2.630 -4.532 0.136 1.00 0.00 N ATOM 573 CA THR A 37 -2.012 -3.618 1.077 1.00 0.00 C ATOM 574 C THR A 37 -1.436 -2.428 0.318 1.00 0.00 C ATOM 575 O THR A 37 -1.015 -2.567 -0.836 1.00 0.00 O ATOM 576 CB THR A 37 -0.893 -4.326 1.869 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.422 -5.497 2.505 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.278 -3.414 2.924 1.00 0.00 C ATOM 0 H THR A 37 -1.970 -5.132 -0.358 1.00 0.00 H new ATOM 0 HA THR A 37 -2.767 -3.274 1.784 1.00 0.00 H new ATOM 0 HB THR A 37 -0.109 -4.599 1.163 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.022 -6.296 2.104 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.505 -3.952 3.458 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.150 -2.536 2.441 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.049 -3.101 3.629 1.00 0.00 H new ATOM 586 N CYS A 38 -1.452 -1.262 0.939 1.00 0.00 N ATOM 587 CA CYS A 38 -0.871 -0.078 0.336 1.00 0.00 C ATOM 588 C CYS A 38 0.608 0.009 0.667 1.00 0.00 C ATOM 589 O CYS A 38 1.018 -0.312 1.781 1.00 0.00 O ATOM 590 CB CYS A 38 -1.584 1.177 0.828 1.00 0.00 C ATOM 591 SG CYS A 38 -0.695 2.722 0.451 1.00 0.00 S ATOM 0 H CYS A 38 -1.861 -1.111 1.861 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.991 -0.150 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.576 1.220 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.726 1.104 1.906 1.00 0.00 H new ATOM 596 N CYS A 39 1.401 0.425 -0.299 1.00 0.00 N ATOM 597 CA CYS A 39 2.823 0.608 -0.083 1.00 0.00 C ATOM 598 C CYS A 39 3.217 2.047 -0.365 1.00 0.00 C ATOM 599 O CYS A 39 3.205 2.489 -1.515 1.00 0.00 O ATOM 600 CB CYS A 39 3.623 -0.348 -0.963 1.00 0.00 C ATOM 601 SG CYS A 39 3.273 -2.103 -0.627 1.00 0.00 S ATOM 0 H CYS A 39 1.085 0.643 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 39 3.048 0.385 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.405 -0.135 -2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.687 -0.162 -0.815 1.00 0.00 H new ATOM 606 N VAL A 40 3.537 2.774 0.695 1.00 0.00 N ATOM 607 CA VAL A 40 3.962 4.160 0.580 1.00 0.00 C ATOM 608 C VAL A 40 5.191 4.415 1.450 1.00 0.00 C ATOM 609 O VAL A 40 6.311 4.440 0.905 1.00 0.00 O ATOM 610 CB VAL A 40 2.828 5.148 0.953 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.805 5.226 -0.162 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.141 4.731 2.235 1.00 0.00 C ATOM 613 OXT VAL A 40 5.041 4.558 2.678 1.00 0.00 O ATOM 0 H VAL A 40 3.510 2.423 1.652 1.00 0.00 H new ATOM 0 HA VAL A 40 4.220 4.334 -0.465 1.00 0.00 H new ATOM 0 HB VAL A 40 3.280 6.129 1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.016 5.924 0.117 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.289 5.571 -1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.374 4.239 -0.330 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.350 5.443 2.472 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.710 3.738 2.110 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.867 4.712 3.048 1.00 0.00 H new