USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 451 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 12 THR OG1 : rot -88:sc= 1.28 USER MOD Set 1.2: A 15 SER OG : rot -129:sc= 1.09 USER MOD Single : A 1 ALA N :NH3+ 143:sc= 0.00892 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 30:sc= 0.581 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 166:sc= 1.35 USER MOD Single : A 23 SER OG : rot 14:sc= 0.814 USER MOD Single : A 27 TYR OH : rot 173:sc= -0.761! USER MOD Single : B 102 THR OG1 : rot 180:sc= 0 USER MOD Single : B 104 TYR OH : rot 30:sc= -1.05 USER MOD Single : B 107 THR OG1 : rot 180:sc= 0.0485 USER MOD Single : B 115 SER OG : rot -136:sc= 0.421 USER MOD Single : B 117 SER OG : rot 120:sc= -0.616 USER MOD Single : B 123 SER OG : rot 14:sc= 0.918 USER MOD Single : B 127 TYR OH : rot 180:sc= -0.0964 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.437 -0.834 4.339 1.00 60.32 N ATOM 2 CA ALA A 1 -10.643 -0.844 3.118 1.00 50.11 C ATOM 3 C ALA A 1 -9.642 -1.978 3.187 1.00 61.43 C ATOM 4 O ALA A 1 -8.918 -2.097 4.168 1.00 70.21 O ATOM 5 CB ALA A 1 -9.914 0.488 2.954 1.00 64.31 C ATOM 0 H1 ALA A 1 -11.634 0.149 4.617 1.00 60.32 H new ATOM 0 H2 ALA A 1 -12.334 -1.334 4.174 1.00 60.32 H new ATOM 0 H3 ALA A 1 -10.911 -1.310 5.099 1.00 60.32 H new ATOM 0 HA ALA A 1 -11.299 -0.988 2.259 1.00 50.11 H new ATOM 0 HB1 ALA A 1 -9.324 0.469 2.038 1.00 64.31 H new ATOM 0 HB2 ALA A 1 -10.642 1.297 2.900 1.00 64.31 H new ATOM 0 HB3 ALA A 1 -9.255 0.650 3.807 1.00 64.31 H new ATOM 13 N THR A 2 -9.611 -2.818 2.183 1.00 52.52 N ATOM 14 CA THR A 2 -8.646 -3.876 2.150 1.00 14.24 C ATOM 15 C THR A 2 -7.619 -3.535 1.095 1.00 71.30 C ATOM 16 O THR A 2 -7.918 -3.547 -0.109 1.00 35.31 O ATOM 17 CB THR A 2 -9.316 -5.213 1.776 1.00 63.02 C ATOM 18 OG1 THR A 2 -10.402 -5.486 2.678 1.00 54.22 O ATOM 19 CG2 THR A 2 -8.310 -6.365 1.810 1.00 32.05 C ATOM 0 H THR A 2 -10.242 -2.786 1.383 1.00 52.52 H new ATOM 0 HA THR A 2 -8.187 -3.980 3.133 1.00 14.24 H new ATOM 0 HB THR A 2 -9.700 -5.127 0.759 1.00 63.02 H new ATOM 0 HG1 THR A 2 -10.824 -6.336 2.434 1.00 54.22 H new ATOM 0 HG21 THR A 2 -8.812 -7.295 1.542 1.00 32.05 H new ATOM 0 HG22 THR A 2 -7.507 -6.168 1.099 1.00 32.05 H new ATOM 0 HG23 THR A 2 -7.893 -6.454 2.813 1.00 32.05 H new ATOM 27 N CYS A 3 -6.428 -3.245 1.525 1.00 34.11 N ATOM 28 CA CYS A 3 -5.373 -2.875 0.627 1.00 52.45 C ATOM 29 C CYS A 3 -4.220 -3.828 0.877 1.00 34.54 C ATOM 30 O CYS A 3 -4.135 -4.414 1.957 1.00 11.12 O ATOM 31 CB CYS A 3 -4.879 -1.435 0.903 1.00 5.32 C ATOM 32 SG CYS A 3 -6.113 -0.045 0.931 1.00 74.14 S ATOM 0 H CYS A 3 -6.159 -3.258 2.509 1.00 34.11 H new ATOM 0 HA CYS A 3 -5.737 -2.922 -0.399 1.00 52.45 H new ATOM 0 HB2 CYS A 3 -4.370 -1.442 1.867 1.00 5.32 H new ATOM 0 HB3 CYS A 3 -4.130 -1.194 0.148 1.00 5.32 H new ATOM 37 N TYR A 4 -3.346 -3.982 -0.085 1.00 25.22 N ATOM 38 CA TYR A 4 -2.193 -4.842 0.051 1.00 44.53 C ATOM 39 C TYR A 4 -1.158 -4.409 -0.954 1.00 35.20 C ATOM 40 O TYR A 4 -1.509 -3.904 -2.029 1.00 53.24 O ATOM 41 CB TYR A 4 -2.563 -6.341 -0.089 1.00 13.14 C ATOM 42 CG TYR A 4 -3.201 -6.715 -1.397 1.00 61.40 C ATOM 43 CD1 TYR A 4 -4.558 -6.521 -1.610 1.00 51.11 C ATOM 44 CD2 TYR A 4 -2.444 -7.250 -2.422 1.00 64.05 C ATOM 45 CE1 TYR A 4 -5.141 -6.852 -2.803 1.00 0.15 C ATOM 46 CE2 TYR A 4 -3.011 -7.580 -3.619 1.00 33.21 C ATOM 47 CZ TYR A 4 -4.357 -7.383 -3.814 1.00 65.54 C ATOM 48 OH TYR A 4 -4.915 -7.706 -5.031 1.00 72.10 O ATOM 0 H TYR A 4 -3.412 -3.514 -0.989 1.00 25.22 H new ATOM 0 HA TYR A 4 -1.781 -4.743 1.055 1.00 44.53 H new ATOM 0 HB2 TYR A 4 -1.660 -6.937 0.042 1.00 13.14 H new ATOM 0 HB3 TYR A 4 -3.242 -6.610 0.720 1.00 13.14 H new ATOM 0 HD1 TYR A 4 -5.165 -6.102 -0.821 1.00 51.11 H new ATOM 0 HD2 TYR A 4 -1.386 -7.410 -2.273 1.00 64.05 H new ATOM 0 HE1 TYR A 4 -6.200 -6.701 -2.954 1.00 0.15 H new ATOM 0 HE2 TYR A 4 -2.404 -7.995 -4.410 1.00 33.21 H new ATOM 0 HH TYR A 4 -5.673 -7.112 -5.211 1.00 72.10 H new ATOM 58 N CYS A 5 0.083 -4.577 -0.613 1.00 4.02 N ATOM 59 CA CYS A 5 1.171 -4.109 -1.433 1.00 43.23 C ATOM 60 C CYS A 5 1.552 -5.185 -2.440 1.00 71.33 C ATOM 61 O CYS A 5 2.118 -6.211 -2.061 1.00 44.34 O ATOM 62 CB CYS A 5 2.374 -3.790 -0.527 1.00 41.52 C ATOM 63 SG CYS A 5 1.951 -2.742 0.895 1.00 35.11 S ATOM 0 H CYS A 5 0.377 -5.044 0.245 1.00 4.02 H new ATOM 0 HA CYS A 5 0.870 -3.211 -1.973 1.00 43.23 H new ATOM 0 HB2 CYS A 5 2.804 -4.724 -0.165 1.00 41.52 H new ATOM 0 HB3 CYS A 5 3.143 -3.293 -1.119 1.00 41.52 H new ATOM 68 N ARG A 6 1.216 -4.991 -3.705 1.00 41.22 N ATOM 69 CA ARG A 6 1.572 -5.982 -4.707 1.00 31.23 C ATOM 70 C ARG A 6 2.474 -5.382 -5.731 1.00 64.25 C ATOM 71 O ARG A 6 2.501 -4.200 -5.894 1.00 40.24 O ATOM 72 CB ARG A 6 0.362 -6.617 -5.366 1.00 63.13 C ATOM 73 CG ARG A 6 -0.503 -5.720 -6.222 1.00 15.35 C ATOM 74 CD ARG A 6 -1.670 -6.528 -6.735 1.00 64.32 C ATOM 75 NE ARG A 6 -1.214 -7.782 -7.352 1.00 30.02 N ATOM 76 CZ ARG A 6 -1.807 -8.984 -7.219 1.00 54.22 C ATOM 77 NH1 ARG A 6 -2.950 -9.122 -6.529 1.00 55.31 N ATOM 78 NH2 ARG A 6 -1.251 -10.048 -7.789 1.00 14.35 N ATOM 0 H ARG A 6 0.710 -4.178 -4.057 1.00 41.22 H new ATOM 0 HA ARG A 6 2.098 -6.783 -4.187 1.00 31.23 H new ATOM 0 HB2 ARG A 6 0.709 -7.444 -5.985 1.00 63.13 H new ATOM 0 HB3 ARG A 6 -0.264 -7.045 -4.583 1.00 63.13 H new ATOM 0 HG2 ARG A 6 -0.858 -4.869 -5.641 1.00 15.35 H new ATOM 0 HG3 ARG A 6 0.075 -5.319 -7.054 1.00 15.35 H new ATOM 0 HD2 ARG A 6 -2.352 -6.750 -5.914 1.00 64.32 H new ATOM 0 HD3 ARG A 6 -2.229 -5.942 -7.465 1.00 64.32 H new ATOM 0 HE ARG A 6 -0.376 -7.738 -7.931 1.00 30.02 H new ATOM 0 HH11 ARG A 6 -3.385 -8.308 -6.094 1.00 55.31 H new ATOM 0 HH12 ARG A 6 -3.384 -10.041 -6.439 1.00 55.31 H new ATOM 0 HH21 ARG A 6 -0.385 -9.949 -8.319 1.00 14.35 H new ATOM 0 HH22 ARG A 6 -1.690 -10.964 -7.696 1.00 14.35 H new ATOM 92 N THR A 7 3.175 -6.182 -6.440 1.00 22.12 N ATOM 93 CA THR A 7 4.162 -5.665 -7.343 1.00 11.53 C ATOM 94 C THR A 7 3.697 -5.636 -8.778 1.00 61.35 C ATOM 95 O THR A 7 4.473 -5.330 -9.684 1.00 12.31 O ATOM 96 CB THR A 7 5.457 -6.456 -7.218 1.00 2.33 C ATOM 97 OG1 THR A 7 5.195 -7.846 -7.459 1.00 21.41 O ATOM 98 CG2 THR A 7 6.011 -6.293 -5.831 1.00 2.34 C ATOM 0 H THR A 7 3.094 -7.199 -6.422 1.00 22.12 H new ATOM 0 HA THR A 7 4.338 -4.629 -7.055 1.00 11.53 H new ATOM 0 HB THR A 7 6.177 -6.087 -7.948 1.00 2.33 H new ATOM 0 HG1 THR A 7 6.029 -8.355 -7.380 1.00 21.41 H new ATOM 0 HG21 THR A 7 6.938 -6.859 -5.741 1.00 2.34 H new ATOM 0 HG22 THR A 7 6.210 -5.238 -5.640 1.00 2.34 H new ATOM 0 HG23 THR A 7 5.288 -6.663 -5.104 1.00 2.34 H new ATOM 106 N GLY A 8 2.442 -5.910 -9.000 1.00 31.43 N ATOM 107 CA GLY A 8 1.983 -5.961 -10.356 1.00 43.23 C ATOM 108 C GLY A 8 0.551 -5.605 -10.489 1.00 51.44 C ATOM 109 O GLY A 8 0.074 -4.668 -9.849 1.00 64.00 O ATOM 0 H GLY A 8 1.739 -6.096 -8.284 1.00 31.43 H new ATOM 0 HA2 GLY A 8 2.580 -5.281 -10.963 1.00 43.23 H new ATOM 0 HA3 GLY A 8 2.142 -6.964 -10.752 1.00 43.23 H new ATOM 113 N ARG A 9 -0.143 -6.360 -11.279 1.00 14.44 N ATOM 114 CA ARG A 9 -1.534 -6.118 -11.527 1.00 5.32 C ATOM 115 C ARG A 9 -2.376 -7.006 -10.636 1.00 33.44 C ATOM 116 O ARG A 9 -1.905 -8.014 -10.125 1.00 2.41 O ATOM 117 CB ARG A 9 -1.899 -6.458 -12.980 1.00 64.04 C ATOM 118 CG ARG A 9 -1.519 -7.880 -13.384 1.00 71.13 C ATOM 119 CD ARG A 9 -2.121 -8.280 -14.717 1.00 50.44 C ATOM 120 NE ARG A 9 -3.586 -8.427 -14.631 1.00 14.01 N ATOM 121 CZ ARG A 9 -4.455 -8.217 -15.627 1.00 54.22 C ATOM 122 NH1 ARG A 9 -4.042 -7.735 -16.795 1.00 44.14 N ATOM 123 NH2 ARG A 9 -5.744 -8.478 -15.438 1.00 24.14 N ATOM 0 H ARG A 9 0.238 -7.166 -11.774 1.00 14.44 H new ATOM 0 HA ARG A 9 -1.725 -5.063 -11.328 1.00 5.32 H new ATOM 0 HB2 ARG A 9 -2.972 -6.323 -13.118 1.00 64.04 H new ATOM 0 HB3 ARG A 9 -1.401 -5.754 -13.646 1.00 64.04 H new ATOM 0 HG2 ARG A 9 -0.433 -7.962 -13.439 1.00 71.13 H new ATOM 0 HG3 ARG A 9 -1.853 -8.576 -12.614 1.00 71.13 H new ATOM 0 HD2 ARG A 9 -1.874 -7.530 -15.468 1.00 50.44 H new ATOM 0 HD3 ARG A 9 -1.680 -9.220 -15.048 1.00 50.44 H new ATOM 0 HE ARG A 9 -3.972 -8.715 -13.732 1.00 14.01 H new ATOM 0 HH11 ARG A 9 -3.055 -7.522 -16.938 1.00 44.14 H new ATOM 0 HH12 ARG A 9 -4.712 -7.578 -17.548 1.00 44.14 H new ATOM 0 HH21 ARG A 9 -6.065 -8.836 -14.539 1.00 24.14 H new ATOM 0 HH22 ARG A 9 -6.412 -8.320 -16.192 1.00 24.14 H new ATOM 137 N CYS A 10 -3.597 -6.645 -10.508 1.00 40.11 N ATOM 138 CA CYS A 10 -4.603 -7.367 -9.787 1.00 3.53 C ATOM 139 C CYS A 10 -5.753 -7.602 -10.746 1.00 42.24 C ATOM 140 O CYS A 10 -5.710 -7.061 -11.866 1.00 62.14 O ATOM 141 CB CYS A 10 -4.993 -6.666 -8.458 1.00 2.35 C ATOM 142 SG CYS A 10 -5.206 -4.867 -8.555 1.00 42.11 S ATOM 0 H CYS A 10 -3.954 -5.786 -10.926 1.00 40.11 H new ATOM 0 HA CYS A 10 -4.231 -8.334 -9.449 1.00 3.53 H new ATOM 0 HB2 CYS A 10 -5.922 -7.105 -8.095 1.00 2.35 H new ATOM 0 HB3 CYS A 10 -4.226 -6.884 -7.714 1.00 2.35 H new ATOM 147 N ALA A 11 -6.755 -8.399 -10.375 1.00 43.23 N ATOM 148 CA ALA A 11 -7.789 -8.808 -11.344 1.00 61.10 C ATOM 149 C ALA A 11 -8.629 -7.618 -11.762 1.00 24.53 C ATOM 150 O ALA A 11 -9.240 -7.614 -12.836 1.00 70.44 O ATOM 151 CB ALA A 11 -8.664 -9.906 -10.756 1.00 72.11 C ATOM 0 H ALA A 11 -6.878 -8.771 -9.433 1.00 43.23 H new ATOM 0 HA ALA A 11 -7.294 -9.203 -12.231 1.00 61.10 H new ATOM 0 HB1 ALA A 11 -9.422 -10.196 -11.484 1.00 72.11 H new ATOM 0 HB2 ALA A 11 -8.047 -10.770 -10.510 1.00 72.11 H new ATOM 0 HB3 ALA A 11 -9.151 -9.539 -9.852 1.00 72.11 H new ATOM 157 N THR A 12 -8.632 -6.619 -10.953 1.00 54.55 N ATOM 158 CA THR A 12 -9.159 -5.374 -11.345 1.00 4.13 C ATOM 159 C THR A 12 -7.952 -4.521 -11.838 1.00 40.12 C ATOM 160 O THR A 12 -7.224 -3.897 -11.056 1.00 0.13 O ATOM 161 CB THR A 12 -9.962 -4.700 -10.191 1.00 10.31 C ATOM 162 OG1 THR A 12 -10.490 -3.441 -10.602 1.00 12.13 O ATOM 163 CG2 THR A 12 -9.123 -4.547 -8.926 1.00 50.30 C ATOM 0 H THR A 12 -8.267 -6.648 -10.001 1.00 54.55 H new ATOM 0 HA THR A 12 -9.886 -5.483 -12.150 1.00 4.13 H new ATOM 0 HB THR A 12 -10.795 -5.361 -9.952 1.00 10.31 H new ATOM 0 HG1 THR A 12 -9.831 -2.737 -10.426 1.00 12.13 H new ATOM 0 HG21 THR A 12 -9.721 -4.073 -8.148 1.00 50.30 H new ATOM 0 HG22 THR A 12 -8.796 -5.529 -8.585 1.00 50.30 H new ATOM 0 HG23 THR A 12 -8.251 -3.929 -9.140 1.00 50.30 H new ATOM 171 N ARG A 13 -7.692 -4.577 -13.131 1.00 31.34 N ATOM 172 CA ARG A 13 -6.498 -3.963 -13.676 1.00 45.44 C ATOM 173 C ARG A 13 -6.667 -2.445 -13.669 1.00 3.31 C ATOM 174 O ARG A 13 -7.491 -1.892 -14.408 1.00 64.24 O ATOM 175 CB ARG A 13 -6.224 -4.481 -15.099 1.00 14.52 C ATOM 176 CG ARG A 13 -4.728 -4.604 -15.508 1.00 64.42 C ATOM 177 CD ARG A 13 -3.911 -3.321 -15.358 1.00 23.22 C ATOM 178 NE ARG A 13 -2.547 -3.483 -15.900 1.00 3.42 N ATOM 179 CZ ARG A 13 -1.909 -2.619 -16.721 1.00 63.13 C ATOM 180 NH1 ARG A 13 -2.493 -1.494 -17.116 1.00 60.00 N ATOM 181 NH2 ARG A 13 -0.681 -2.903 -17.146 1.00 53.40 N ATOM 0 H ARG A 13 -8.288 -5.038 -13.819 1.00 31.34 H new ATOM 0 HA ARG A 13 -5.640 -4.228 -13.059 1.00 45.44 H new ATOM 0 HB2 ARG A 13 -6.689 -5.461 -15.202 1.00 14.52 H new ATOM 0 HB3 ARG A 13 -6.719 -3.817 -15.807 1.00 14.52 H new ATOM 0 HG2 ARG A 13 -4.265 -5.385 -14.905 1.00 64.42 H new ATOM 0 HG3 ARG A 13 -4.676 -4.931 -16.547 1.00 64.42 H new ATOM 0 HD2 ARG A 13 -4.415 -2.505 -15.875 1.00 23.22 H new ATOM 0 HD3 ARG A 13 -3.855 -3.045 -14.305 1.00 23.22 H new ATOM 0 HE ARG A 13 -2.039 -4.325 -15.630 1.00 3.42 H new ATOM 0 HH11 ARG A 13 -3.437 -1.271 -16.800 1.00 60.00 H new ATOM 0 HH12 ARG A 13 -1.998 -0.853 -17.736 1.00 60.00 H new ATOM 0 HH21 ARG A 13 -0.227 -3.768 -16.852 1.00 53.40 H new ATOM 0 HH22 ARG A 13 -0.193 -2.256 -17.766 1.00 53.40 H new ATOM 195 N GLU A 14 -5.896 -1.807 -12.811 1.00 55.23 N ATOM 196 CA GLU A 14 -5.899 -0.368 -12.607 1.00 13.30 C ATOM 197 C GLU A 14 -6.996 0.116 -11.685 1.00 52.35 C ATOM 198 O GLU A 14 -8.056 0.587 -12.091 1.00 64.25 O ATOM 199 CB GLU A 14 -5.722 0.464 -13.876 1.00 2.33 C ATOM 200 CG GLU A 14 -4.348 0.291 -14.492 1.00 3.23 C ATOM 201 CD GLU A 14 -4.191 1.030 -15.778 1.00 40.23 C ATOM 202 OE1 GLU A 14 -3.792 2.204 -15.763 1.00 21.31 O ATOM 203 OE2 GLU A 14 -4.453 0.440 -16.829 1.00 13.11 O ATOM 0 H GLU A 14 -5.226 -2.292 -12.214 1.00 55.23 H new ATOM 0 HA GLU A 14 -4.977 -0.177 -12.058 1.00 13.30 H new ATOM 0 HB2 GLU A 14 -6.482 0.179 -14.603 1.00 2.33 H new ATOM 0 HB3 GLU A 14 -5.883 1.517 -13.643 1.00 2.33 H new ATOM 0 HG2 GLU A 14 -3.593 0.636 -13.786 1.00 3.23 H new ATOM 0 HG3 GLU A 14 -4.163 -0.769 -14.663 1.00 3.23 H new ATOM 210 N SER A 15 -6.733 -0.116 -10.445 1.00 61.14 N ATOM 211 CA SER A 15 -7.495 0.328 -9.317 1.00 42.31 C ATOM 212 C SER A 15 -6.441 0.670 -8.286 1.00 42.41 C ATOM 213 O SER A 15 -6.606 0.520 -7.071 1.00 43.00 O ATOM 214 CB SER A 15 -8.412 -0.803 -8.854 1.00 71.40 C ATOM 215 OG SER A 15 -9.297 -1.178 -9.913 1.00 21.11 O ATOM 0 H SER A 15 -5.918 -0.663 -10.167 1.00 61.14 H new ATOM 0 HA SER A 15 -8.144 1.180 -9.520 1.00 42.31 H new ATOM 0 HB2 SER A 15 -7.816 -1.662 -8.545 1.00 71.40 H new ATOM 0 HB3 SER A 15 -8.986 -0.484 -7.984 1.00 71.40 H new ATOM 0 HG SER A 15 -10.219 -1.185 -9.582 1.00 21.11 H new ATOM 221 N LEU A 16 -5.352 1.180 -8.842 1.00 24.11 N ATOM 222 CA LEU A 16 -4.151 1.527 -8.155 1.00 1.01 C ATOM 223 C LEU A 16 -4.383 2.864 -7.475 1.00 1.12 C ATOM 224 O LEU A 16 -4.690 3.871 -8.118 1.00 32.22 O ATOM 225 CB LEU A 16 -3.006 1.559 -9.224 1.00 74.41 C ATOM 226 CG LEU A 16 -1.536 1.840 -8.828 1.00 1.54 C ATOM 227 CD1 LEU A 16 -0.688 1.750 -10.075 1.00 24.00 C ATOM 228 CD2 LEU A 16 -1.380 3.225 -8.232 1.00 3.10 C ATOM 0 H LEU A 16 -5.296 1.367 -9.843 1.00 24.11 H new ATOM 0 HA LEU A 16 -3.865 0.815 -7.381 1.00 1.01 H new ATOM 0 HB2 LEU A 16 -3.019 0.594 -9.730 1.00 74.41 H new ATOM 0 HB3 LEU A 16 -3.284 2.310 -9.963 1.00 74.41 H new ATOM 0 HG LEU A 16 -1.226 1.109 -8.081 1.00 1.54 H new ATOM 0 HD11 LEU A 16 0.354 1.945 -9.821 1.00 24.00 H new ATOM 0 HD12 LEU A 16 -0.777 0.752 -10.504 1.00 24.00 H new ATOM 0 HD13 LEU A 16 -1.029 2.488 -10.801 1.00 24.00 H new ATOM 0 HD21 LEU A 16 -0.336 3.391 -7.965 1.00 3.10 H new ATOM 0 HD22 LEU A 16 -1.691 3.972 -8.962 1.00 3.10 H new ATOM 0 HD23 LEU A 16 -2.001 3.309 -7.340 1.00 3.10 H new ATOM 240 N SER A 17 -4.243 2.854 -6.206 1.00 33.33 N ATOM 241 CA SER A 17 -4.539 3.988 -5.388 1.00 62.35 C ATOM 242 C SER A 17 -3.285 4.586 -4.777 1.00 11.30 C ATOM 243 O SER A 17 -3.335 5.640 -4.127 1.00 40.43 O ATOM 244 CB SER A 17 -5.519 3.558 -4.318 1.00 24.35 C ATOM 245 OG SER A 17 -5.034 2.424 -3.612 1.00 52.22 O ATOM 0 H SER A 17 -3.912 2.043 -5.684 1.00 33.33 H new ATOM 0 HA SER A 17 -4.981 4.771 -6.004 1.00 62.35 H new ATOM 0 HB2 SER A 17 -5.687 4.380 -3.622 1.00 24.35 H new ATOM 0 HB3 SER A 17 -6.481 3.324 -4.773 1.00 24.35 H new ATOM 0 HG SER A 17 -5.554 2.303 -2.791 1.00 52.22 H new ATOM 251 N GLY A 18 -2.178 3.911 -4.967 1.00 15.04 N ATOM 252 CA GLY A 18 -0.925 4.383 -4.476 1.00 73.11 C ATOM 253 C GLY A 18 0.179 3.483 -4.925 1.00 51.23 C ATOM 254 O GLY A 18 -0.079 2.348 -5.339 1.00 4.43 O ATOM 0 H GLY A 18 -2.129 3.023 -5.466 1.00 15.04 H new ATOM 0 HA2 GLY A 18 -0.745 5.397 -4.833 1.00 73.11 H new ATOM 0 HA3 GLY A 18 -0.947 4.428 -3.387 1.00 73.11 H new ATOM 258 N VAL A 19 1.384 3.974 -4.884 1.00 5.23 N ATOM 259 CA VAL A 19 2.556 3.205 -5.244 1.00 62.15 C ATOM 260 C VAL A 19 3.693 3.465 -4.315 1.00 2.14 C ATOM 261 O VAL A 19 3.873 4.579 -3.819 1.00 33.42 O ATOM 262 CB VAL A 19 3.040 3.424 -6.708 1.00 22.32 C ATOM 263 CG1 VAL A 19 2.204 2.641 -7.678 1.00 43.04 C ATOM 264 CG2 VAL A 19 3.028 4.901 -7.078 1.00 43.22 C ATOM 0 H VAL A 19 1.590 4.931 -4.597 1.00 5.23 H new ATOM 0 HA VAL A 19 2.233 2.167 -5.160 1.00 62.15 H new ATOM 0 HB VAL A 19 4.067 3.063 -6.768 1.00 22.32 H new ATOM 0 HG11 VAL A 19 2.565 2.814 -8.692 1.00 43.04 H new ATOM 0 HG12 VAL A 19 2.274 1.579 -7.444 1.00 43.04 H new ATOM 0 HG13 VAL A 19 1.165 2.961 -7.604 1.00 43.04 H new ATOM 0 HG21 VAL A 19 3.371 5.021 -8.106 1.00 43.22 H new ATOM 0 HG22 VAL A 19 2.014 5.291 -6.986 1.00 43.22 H new ATOM 0 HG23 VAL A 19 3.690 5.449 -6.408 1.00 43.22 H new ATOM 274 N CYS A 20 4.430 2.451 -4.066 1.00 21.33 N ATOM 275 CA CYS A 20 5.603 2.517 -3.267 1.00 51.15 C ATOM 276 C CYS A 20 6.665 1.652 -3.843 1.00 35.42 C ATOM 277 O CYS A 20 6.505 0.460 -3.973 1.00 41.21 O ATOM 278 CB CYS A 20 5.317 2.173 -1.795 1.00 72.01 C ATOM 279 SG CYS A 20 4.213 0.756 -1.511 1.00 14.04 S ATOM 0 H CYS A 20 4.231 1.517 -4.423 1.00 21.33 H new ATOM 0 HA CYS A 20 5.961 3.546 -3.275 1.00 51.15 H new ATOM 0 HB2 CYS A 20 6.266 1.975 -1.297 1.00 72.01 H new ATOM 0 HB3 CYS A 20 4.882 3.050 -1.315 1.00 72.01 H new ATOM 284 N GLU A 21 7.740 2.243 -4.217 1.00 61.11 N ATOM 285 CA GLU A 21 8.811 1.499 -4.754 1.00 41.30 C ATOM 286 C GLU A 21 9.769 1.264 -3.664 1.00 51.30 C ATOM 287 O GLU A 21 10.196 2.201 -2.989 1.00 73.12 O ATOM 288 CB GLU A 21 9.416 2.211 -5.963 1.00 2.24 C ATOM 289 CG GLU A 21 10.636 1.532 -6.603 1.00 32.22 C ATOM 290 CD GLU A 21 11.970 1.905 -5.964 1.00 62.00 C ATOM 291 OE1 GLU A 21 12.572 2.905 -6.391 1.00 2.12 O ATOM 292 OE2 GLU A 21 12.440 1.204 -5.054 1.00 23.04 O ATOM 0 H GLU A 21 7.899 3.249 -4.159 1.00 61.11 H new ATOM 0 HA GLU A 21 8.478 0.534 -5.137 1.00 41.30 H new ATOM 0 HB2 GLU A 21 8.642 2.315 -6.724 1.00 2.24 H new ATOM 0 HB3 GLU A 21 9.703 3.218 -5.661 1.00 2.24 H new ATOM 0 HG2 GLU A 21 10.508 0.451 -6.544 1.00 32.22 H new ATOM 0 HG3 GLU A 21 10.668 1.792 -7.661 1.00 32.22 H new ATOM 299 N ILE A 22 10.061 0.022 -3.438 1.00 2.44 N ATOM 300 CA ILE A 22 10.881 -0.350 -2.348 1.00 33.21 C ATOM 301 C ILE A 22 11.989 -1.243 -2.845 1.00 5.23 C ATOM 302 O ILE A 22 11.754 -2.353 -3.343 1.00 63.23 O ATOM 303 CB ILE A 22 10.061 -1.056 -1.243 1.00 3.24 C ATOM 304 CG1 ILE A 22 8.814 -0.207 -0.910 1.00 62.15 C ATOM 305 CG2 ILE A 22 10.928 -1.262 0.001 1.00 33.54 C ATOM 306 CD1 ILE A 22 7.897 -0.842 0.052 1.00 22.22 C ATOM 0 H ILE A 22 9.733 -0.757 -4.009 1.00 2.44 H new ATOM 0 HA ILE A 22 11.310 0.549 -1.906 1.00 33.21 H new ATOM 0 HB ILE A 22 9.736 -2.035 -1.596 1.00 3.24 H new ATOM 0 HG12 ILE A 22 9.137 0.753 -0.509 1.00 62.15 H new ATOM 0 HG13 ILE A 22 8.271 -0.000 -1.832 1.00 62.15 H new ATOM 0 HG21 ILE A 22 10.343 -1.760 0.774 1.00 33.54 H new ATOM 0 HG22 ILE A 22 11.790 -1.878 -0.254 1.00 33.54 H new ATOM 0 HG23 ILE A 22 11.270 -0.295 0.371 1.00 33.54 H new ATOM 0 HD11 ILE A 22 7.047 -0.184 0.234 1.00 22.22 H new ATOM 0 HD12 ILE A 22 7.542 -1.789 -0.354 1.00 22.22 H new ATOM 0 HD13 ILE A 22 8.422 -1.024 0.990 1.00 22.22 H new ATOM 318 N SER A 23 13.176 -0.726 -2.734 1.00 71.42 N ATOM 319 CA SER A 23 14.437 -1.353 -3.152 1.00 2.43 C ATOM 320 C SER A 23 14.434 -1.821 -4.636 1.00 24.33 C ATOM 321 O SER A 23 15.167 -2.734 -5.010 1.00 55.00 O ATOM 322 CB SER A 23 14.829 -2.503 -2.178 1.00 20.41 C ATOM 323 OG SER A 23 13.817 -3.503 -2.067 1.00 12.03 O ATOM 0 H SER A 23 13.320 0.198 -2.328 1.00 71.42 H new ATOM 0 HA SER A 23 15.204 -0.581 -3.097 1.00 2.43 H new ATOM 0 HB2 SER A 23 15.754 -2.965 -2.523 1.00 20.41 H new ATOM 0 HB3 SER A 23 15.030 -2.085 -1.192 1.00 20.41 H new ATOM 0 HG SER A 23 13.164 -3.389 -2.788 1.00 12.03 H new ATOM 329 N GLY A 24 13.703 -1.119 -5.490 1.00 71.12 N ATOM 330 CA GLY A 24 13.688 -1.446 -6.909 1.00 31.04 C ATOM 331 C GLY A 24 12.464 -2.213 -7.342 1.00 14.03 C ATOM 332 O GLY A 24 12.221 -2.392 -8.540 1.00 52.22 O ATOM 0 H GLY A 24 13.117 -0.326 -5.229 1.00 71.12 H new ATOM 0 HA2 GLY A 24 13.751 -0.523 -7.486 1.00 31.04 H new ATOM 0 HA3 GLY A 24 14.576 -2.032 -7.147 1.00 31.04 H new ATOM 336 N ARG A 25 11.696 -2.663 -6.397 1.00 24.13 N ATOM 337 CA ARG A 25 10.510 -3.420 -6.683 1.00 4.15 C ATOM 338 C ARG A 25 9.332 -2.479 -6.461 1.00 75.30 C ATOM 339 O ARG A 25 9.277 -1.802 -5.427 1.00 33.12 O ATOM 340 CB ARG A 25 10.467 -4.614 -5.727 1.00 24.34 C ATOM 341 CG ARG A 25 9.483 -5.703 -6.082 1.00 75.11 C ATOM 342 CD ARG A 25 9.569 -6.840 -5.067 1.00 65.34 C ATOM 343 NE ARG A 25 8.712 -7.989 -5.388 1.00 72.44 N ATOM 344 CZ ARG A 25 8.172 -8.824 -4.467 1.00 62.13 C ATOM 345 NH1 ARG A 25 8.234 -8.527 -3.171 1.00 3.33 N ATOM 346 NH2 ARG A 25 7.537 -9.926 -4.856 1.00 53.52 N ATOM 0 H ARG A 25 11.872 -2.517 -5.403 1.00 24.13 H new ATOM 0 HA ARG A 25 10.484 -3.803 -7.703 1.00 4.15 H new ATOM 0 HB2 ARG A 25 11.464 -5.052 -5.678 1.00 24.34 H new ATOM 0 HB3 ARG A 25 10.230 -4.248 -4.728 1.00 24.34 H new ATOM 0 HG2 ARG A 25 8.471 -5.298 -6.101 1.00 75.11 H new ATOM 0 HG3 ARG A 25 9.693 -6.082 -7.082 1.00 75.11 H new ATOM 0 HD2 ARG A 25 10.603 -7.178 -5.001 1.00 65.34 H new ATOM 0 HD3 ARG A 25 9.295 -6.458 -4.084 1.00 65.34 H new ATOM 0 HE ARG A 25 8.509 -8.171 -6.371 1.00 72.44 H new ATOM 0 HH11 ARG A 25 8.690 -7.667 -2.866 1.00 3.33 H new ATOM 0 HH12 ARG A 25 7.826 -9.159 -2.483 1.00 3.33 H new ATOM 0 HH21 ARG A 25 7.456 -10.144 -5.849 1.00 53.52 H new ATOM 0 HH22 ARG A 25 7.131 -10.553 -4.161 1.00 53.52 H new ATOM 360 N LEU A 26 8.417 -2.399 -7.402 1.00 30.42 N ATOM 361 CA LEU A 26 7.358 -1.430 -7.285 1.00 30.43 C ATOM 362 C LEU A 26 6.156 -2.090 -6.643 1.00 12.34 C ATOM 363 O LEU A 26 5.612 -3.048 -7.171 1.00 53.41 O ATOM 364 CB LEU A 26 6.936 -0.905 -8.666 1.00 33.34 C ATOM 365 CG LEU A 26 6.395 0.544 -8.742 1.00 24.22 C ATOM 366 CD1 LEU A 26 5.485 0.914 -7.611 1.00 64.23 C ATOM 367 CD2 LEU A 26 7.500 1.547 -8.938 1.00 53.01 C ATOM 0 H LEU A 26 8.386 -2.981 -8.239 1.00 30.42 H new ATOM 0 HA LEU A 26 7.720 -0.597 -6.682 1.00 30.43 H new ATOM 0 HB2 LEU A 26 7.796 -0.979 -9.332 1.00 33.34 H new ATOM 0 HB3 LEU A 26 6.169 -1.572 -9.060 1.00 33.34 H new ATOM 0 HG LEU A 26 5.766 0.573 -9.632 1.00 24.22 H new ATOM 0 HD11 LEU A 26 5.149 1.943 -7.736 1.00 64.23 H new ATOM 0 HD12 LEU A 26 4.622 0.248 -7.606 1.00 64.23 H new ATOM 0 HD13 LEU A 26 6.021 0.820 -6.667 1.00 64.23 H new ATOM 0 HD21 LEU A 26 7.076 2.550 -8.986 1.00 53.01 H new ATOM 0 HD22 LEU A 26 8.198 1.487 -8.103 1.00 53.01 H new ATOM 0 HD23 LEU A 26 8.027 1.331 -9.867 1.00 53.01 H new ATOM 379 N TYR A 27 5.764 -1.578 -5.532 1.00 10.43 N ATOM 380 CA TYR A 27 4.617 -2.040 -4.828 1.00 20.24 C ATOM 381 C TYR A 27 3.425 -1.112 -5.105 1.00 0.12 C ATOM 382 O TYR A 27 3.421 0.047 -4.726 1.00 51.15 O ATOM 383 CB TYR A 27 4.936 -2.135 -3.325 1.00 54.21 C ATOM 384 CG TYR A 27 5.971 -3.195 -2.987 1.00 64.43 C ATOM 385 CD1 TYR A 27 5.597 -4.513 -2.753 1.00 31.10 C ATOM 386 CD2 TYR A 27 7.321 -2.880 -2.909 1.00 52.41 C ATOM 387 CE1 TYR A 27 6.545 -5.482 -2.455 1.00 14.21 C ATOM 388 CE2 TYR A 27 8.267 -3.843 -2.607 1.00 4.32 C ATOM 389 CZ TYR A 27 7.876 -5.134 -2.384 1.00 53.30 C ATOM 390 OH TYR A 27 8.828 -6.092 -2.095 1.00 12.05 O ATOM 0 H TYR A 27 6.244 -0.804 -5.073 1.00 10.43 H new ATOM 0 HA TYR A 27 4.344 -3.037 -5.174 1.00 20.24 H new ATOM 0 HB2 TYR A 27 5.294 -1.166 -2.976 1.00 54.21 H new ATOM 0 HB3 TYR A 27 4.017 -2.350 -2.780 1.00 54.21 H new ATOM 0 HD1 TYR A 27 4.554 -4.787 -2.804 1.00 31.10 H new ATOM 0 HD2 TYR A 27 7.639 -1.863 -3.088 1.00 52.41 H new ATOM 0 HE1 TYR A 27 6.241 -6.503 -2.280 1.00 14.21 H new ATOM 0 HE2 TYR A 27 9.312 -3.576 -2.548 1.00 4.32 H new ATOM 0 HH TYR A 27 9.723 -5.704 -2.194 1.00 12.05 H new ATOM 400 N ARG A 28 2.467 -1.628 -5.818 1.00 41.34 N ATOM 401 CA ARG A 28 1.241 -0.937 -6.137 1.00 23.30 C ATOM 402 C ARG A 28 0.213 -1.250 -5.123 1.00 23.52 C ATOM 403 O ARG A 28 0.124 -2.390 -4.630 1.00 15.12 O ATOM 404 CB ARG A 28 0.688 -1.370 -7.485 1.00 64.53 C ATOM 405 CG ARG A 28 1.445 -0.871 -8.676 1.00 14.11 C ATOM 406 CD ARG A 28 0.922 -1.502 -9.944 1.00 42.03 C ATOM 407 NE ARG A 28 1.693 -1.084 -11.130 1.00 55.55 N ATOM 408 CZ ARG A 28 2.680 -1.800 -11.701 1.00 30.23 C ATOM 409 NH1 ARG A 28 3.152 -2.886 -11.100 1.00 44.13 N ATOM 410 NH2 ARG A 28 3.222 -1.399 -12.842 1.00 74.24 N ATOM 0 H ARG A 28 2.514 -2.569 -6.208 1.00 41.34 H new ATOM 0 HA ARG A 28 1.470 0.128 -6.159 1.00 23.30 H new ATOM 0 HB2 ARG A 28 0.668 -2.459 -7.518 1.00 64.53 H new ATOM 0 HB3 ARG A 28 -0.345 -1.029 -7.562 1.00 64.53 H new ATOM 0 HG2 ARG A 28 1.357 0.214 -8.741 1.00 14.11 H new ATOM 0 HG3 ARG A 28 2.505 -1.099 -8.561 1.00 14.11 H new ATOM 0 HD2 ARG A 28 0.961 -2.587 -9.851 1.00 42.03 H new ATOM 0 HD3 ARG A 28 -0.125 -1.231 -10.079 1.00 42.03 H new ATOM 0 HE ARG A 28 1.461 -0.184 -11.550 1.00 55.55 H new ATOM 0 HH11 ARG A 28 2.767 -3.180 -10.203 1.00 44.13 H new ATOM 0 HH12 ARG A 28 3.900 -3.426 -11.536 1.00 44.13 H new ATOM 0 HH21 ARG A 28 2.892 -0.545 -13.291 1.00 74.24 H new ATOM 0 HH22 ARG A 28 3.970 -1.945 -13.271 1.00 74.24 H new ATOM 424 N LEU A 29 -0.561 -0.287 -4.814 1.00 1.24 N ATOM 425 CA LEU A 29 -1.623 -0.469 -3.924 1.00 60.24 C ATOM 426 C LEU A 29 -2.891 -0.482 -4.718 1.00 74.04 C ATOM 427 O LEU A 29 -3.288 0.538 -5.262 1.00 24.25 O ATOM 428 CB LEU A 29 -1.677 0.693 -2.926 1.00 74.51 C ATOM 429 CG LEU A 29 -0.384 0.987 -2.177 1.00 13.30 C ATOM 430 CD1 LEU A 29 -0.562 2.138 -1.208 1.00 24.41 C ATOM 431 CD2 LEU A 29 0.111 -0.235 -1.460 1.00 31.44 C ATOM 0 H LEU A 29 -0.470 0.661 -5.179 1.00 1.24 H new ATOM 0 HA LEU A 29 -1.493 -1.402 -3.376 1.00 60.24 H new ATOM 0 HB2 LEU A 29 -1.976 1.594 -3.462 1.00 74.51 H new ATOM 0 HB3 LEU A 29 -2.458 0.483 -2.195 1.00 74.51 H new ATOM 0 HG LEU A 29 0.365 1.278 -2.913 1.00 13.30 H new ATOM 0 HD11 LEU A 29 0.378 2.325 -0.688 1.00 24.41 H new ATOM 0 HD12 LEU A 29 -0.857 3.033 -1.756 1.00 24.41 H new ATOM 0 HD13 LEU A 29 -1.335 1.886 -0.482 1.00 24.41 H new ATOM 0 HD21 LEU A 29 1.035 0.002 -0.933 1.00 31.44 H new ATOM 0 HD22 LEU A 29 -0.641 -0.566 -0.743 1.00 31.44 H new ATOM 0 HD23 LEU A 29 0.298 -1.030 -2.182 1.00 31.44 H new ATOM 443 N CYS A 30 -3.483 -1.618 -4.851 1.00 50.14 N ATOM 444 CA CYS A 30 -4.793 -1.674 -5.426 1.00 23.30 C ATOM 445 C CYS A 30 -5.705 -2.169 -4.361 1.00 52.44 C ATOM 446 O CYS A 30 -5.563 -3.295 -3.861 1.00 2.30 O ATOM 447 CB CYS A 30 -4.877 -2.451 -6.779 1.00 1.24 C ATOM 448 SG CYS A 30 -4.367 -4.190 -6.806 1.00 63.35 S ATOM 0 H CYS A 30 -3.090 -2.517 -4.574 1.00 50.14 H new ATOM 0 HA CYS A 30 -5.105 -0.679 -5.743 1.00 23.30 H new ATOM 0 HB2 CYS A 30 -5.909 -2.402 -7.127 1.00 1.24 H new ATOM 0 HB3 CYS A 30 -4.269 -1.915 -7.508 1.00 1.24 H new ATOM 453 N CYS A 31 -6.608 -1.329 -3.977 1.00 25.40 N ATOM 454 CA CYS A 31 -7.357 -1.564 -2.790 1.00 75.31 C ATOM 455 C CYS A 31 -8.814 -1.809 -3.108 1.00 63.11 C ATOM 456 O CYS A 31 -9.349 -1.271 -4.087 1.00 53.21 O ATOM 457 CB CYS A 31 -7.177 -0.353 -1.874 1.00 0.43 C ATOM 458 SG CYS A 31 -7.731 -0.586 -0.172 1.00 12.23 S ATOM 0 H CYS A 31 -6.845 -0.469 -4.472 1.00 25.40 H new ATOM 0 HA CYS A 31 -6.996 -2.461 -2.287 1.00 75.31 H new ATOM 0 HB2 CYS A 31 -6.122 -0.081 -1.861 1.00 0.43 H new ATOM 0 HB3 CYS A 31 -7.718 0.490 -2.303 1.00 0.43 H new ATOM 463 N ARG A 32 -9.436 -2.629 -2.307 1.00 43.02 N ATOM 464 CA ARG A 32 -10.830 -2.994 -2.485 1.00 35.10 C ATOM 465 C ARG A 32 -11.634 -2.600 -1.251 1.00 42.14 C ATOM 466 O ARG A 32 -11.055 -2.425 -0.155 1.00 42.40 O ATOM 467 CB ARG A 32 -10.948 -4.505 -2.739 1.00 75.42 C ATOM 468 CG ARG A 32 -10.370 -5.353 -1.623 1.00 23.21 C ATOM 469 CD ARG A 32 -10.492 -6.837 -1.901 1.00 41.44 C ATOM 470 NE ARG A 32 -11.891 -7.276 -1.958 1.00 65.04 N ATOM 471 CZ ARG A 32 -12.295 -8.505 -2.278 1.00 25.32 C ATOM 472 NH1 ARG A 32 -11.415 -9.426 -2.635 1.00 13.21 N ATOM 473 NH2 ARG A 32 -13.588 -8.809 -2.232 1.00 44.52 N ATOM 0 H ARG A 32 -8.993 -3.072 -1.502 1.00 43.02 H new ATOM 0 HA ARG A 32 -11.230 -2.461 -3.348 1.00 35.10 H new ATOM 0 HB2 ARG A 32 -11.999 -4.762 -2.873 1.00 75.42 H new ATOM 0 HB3 ARG A 32 -10.439 -4.749 -3.671 1.00 75.42 H new ATOM 0 HG2 ARG A 32 -9.320 -5.098 -1.484 1.00 23.21 H new ATOM 0 HG3 ARG A 32 -10.882 -5.118 -0.690 1.00 23.21 H new ATOM 0 HD2 ARG A 32 -10.001 -7.070 -2.846 1.00 41.44 H new ATOM 0 HD3 ARG A 32 -9.969 -7.395 -1.124 1.00 41.44 H new ATOM 0 HE ARG A 32 -12.610 -6.587 -1.736 1.00 65.04 H new ATOM 0 HH11 ARG A 32 -10.422 -9.197 -2.666 1.00 13.21 H new ATOM 0 HH12 ARG A 32 -11.730 -10.365 -2.879 1.00 13.21 H new ATOM 0 HH21 ARG A 32 -14.268 -8.102 -1.952 1.00 44.52 H new ATOM 0 HH22 ARG A 32 -13.900 -9.749 -2.476 1.00 44.52 H new ATOM 488 N ALA B 101 -9.897 5.263 -5.106 1.00 74.22 N ATOM 489 CA ALA B 101 -9.320 5.130 -3.781 1.00 52.52 C ATOM 490 C ALA B 101 -8.022 5.913 -3.713 1.00 70.11 C ATOM 491 O ALA B 101 -7.388 6.158 -4.737 1.00 22.33 O ATOM 492 CB ALA B 101 -9.056 3.656 -3.474 1.00 52.31 C ATOM 0 HA ALA B 101 -10.018 5.525 -3.042 1.00 52.52 H new ATOM 0 HB1 ALA B 101 -8.623 3.564 -2.478 1.00 52.31 H new ATOM 0 HB2 ALA B 101 -9.994 3.102 -3.515 1.00 52.31 H new ATOM 0 HB3 ALA B 101 -8.363 3.250 -4.210 1.00 52.31 H new ATOM 498 N THR B 102 -7.644 6.326 -2.533 1.00 63.01 N ATOM 499 CA THR B 102 -6.396 7.007 -2.331 1.00 11.45 C ATOM 500 C THR B 102 -5.728 6.409 -1.117 1.00 21.24 C ATOM 501 O THR B 102 -6.204 6.577 0.001 1.00 62.53 O ATOM 502 CB THR B 102 -6.641 8.512 -2.109 1.00 3.50 C ATOM 503 OG1 THR B 102 -7.377 9.038 -3.233 1.00 2.42 O ATOM 504 CG2 THR B 102 -5.321 9.267 -1.960 1.00 73.35 C ATOM 0 H THR B 102 -8.195 6.199 -1.684 1.00 63.01 H new ATOM 0 HA THR B 102 -5.760 6.892 -3.209 1.00 11.45 H new ATOM 0 HB THR B 102 -7.212 8.643 -1.190 1.00 3.50 H new ATOM 0 HG1 THR B 102 -7.539 9.995 -3.099 1.00 2.42 H new ATOM 0 HG21 THR B 102 -5.523 10.327 -1.804 1.00 73.35 H new ATOM 0 HG22 THR B 102 -4.771 8.873 -1.105 1.00 73.35 H new ATOM 0 HG23 THR B 102 -4.725 9.140 -2.864 1.00 73.35 H new ATOM 512 N CYS B 103 -4.636 5.728 -1.329 1.00 63.30 N ATOM 513 CA CYS B 103 -3.963 5.044 -0.253 1.00 31.34 C ATOM 514 C CYS B 103 -2.473 5.366 -0.379 1.00 65.14 C ATOM 515 O CYS B 103 -2.056 5.907 -1.407 1.00 0.02 O ATOM 516 CB CYS B 103 -4.172 3.514 -0.383 1.00 61.30 C ATOM 517 SG CYS B 103 -5.885 2.915 -0.818 1.00 52.11 S ATOM 0 H CYS B 103 -4.189 5.630 -2.241 1.00 63.30 H new ATOM 0 HA CYS B 103 -4.357 5.364 0.712 1.00 31.34 H new ATOM 0 HB2 CYS B 103 -3.483 3.143 -1.142 1.00 61.30 H new ATOM 0 HB3 CYS B 103 -3.884 3.053 0.562 1.00 61.30 H new ATOM 522 N TYR B 104 -1.676 5.040 0.623 1.00 43.15 N ATOM 523 CA TYR B 104 -0.248 5.329 0.581 1.00 75.34 C ATOM 524 C TYR B 104 0.530 4.470 1.549 1.00 54.13 C ATOM 525 O TYR B 104 0.067 4.190 2.657 1.00 61.10 O ATOM 526 CB TYR B 104 0.076 6.852 0.709 1.00 61.20 C ATOM 527 CG TYR B 104 -0.538 7.602 1.890 1.00 43.43 C ATOM 528 CD1 TYR B 104 -1.863 8.032 1.844 1.00 74.20 C ATOM 529 CD2 TYR B 104 0.210 7.911 3.021 1.00 21.00 C ATOM 530 CE1 TYR B 104 -2.429 8.735 2.890 1.00 24.22 C ATOM 531 CE2 TYR B 104 -0.349 8.625 4.073 1.00 1.42 C ATOM 532 CZ TYR B 104 -1.671 9.034 4.000 1.00 63.25 C ATOM 533 OH TYR B 104 -2.231 9.750 5.043 1.00 40.24 O ATOM 0 H TYR B 104 -1.990 4.576 1.475 1.00 43.15 H new ATOM 0 HA TYR B 104 0.093 5.053 -0.417 1.00 75.34 H new ATOM 0 HB2 TYR B 104 1.159 6.963 0.765 1.00 61.20 H new ATOM 0 HB3 TYR B 104 -0.248 7.344 -0.208 1.00 61.20 H new ATOM 0 HD1 TYR B 104 -2.460 7.811 0.972 1.00 74.20 H new ATOM 0 HD2 TYR B 104 1.240 7.591 3.082 1.00 21.00 H new ATOM 0 HE1 TYR B 104 -3.461 9.049 2.837 1.00 24.22 H new ATOM 0 HE2 TYR B 104 0.244 8.860 4.944 1.00 1.42 H new ATOM 0 HH TYR B 104 -3.192 9.563 5.090 1.00 40.24 H new ATOM 543 N CYS B 105 1.687 4.027 1.106 1.00 33.34 N ATOM 544 CA CYS B 105 2.527 3.145 1.880 1.00 34.43 C ATOM 545 C CYS B 105 3.436 3.971 2.768 1.00 65.24 C ATOM 546 O CYS B 105 4.282 4.731 2.253 1.00 42.02 O ATOM 547 CB CYS B 105 3.450 2.347 0.951 1.00 1.22 C ATOM 548 SG CYS B 105 2.662 1.568 -0.474 1.00 71.21 S ATOM 0 H CYS B 105 2.071 4.271 0.193 1.00 33.34 H new ATOM 0 HA CYS B 105 1.882 2.483 2.459 1.00 34.43 H new ATOM 0 HB2 CYS B 105 4.232 3.014 0.588 1.00 1.22 H new ATOM 0 HB3 CYS B 105 3.940 1.571 1.539 1.00 1.22 H new ATOM 553 N ARG B 106 3.292 3.869 4.065 1.00 34.42 N ATOM 554 CA ARG B 106 4.231 4.541 4.936 1.00 32.00 C ATOM 555 C ARG B 106 4.567 3.690 6.121 1.00 23.44 C ATOM 556 O ARG B 106 3.829 2.792 6.472 1.00 64.10 O ATOM 557 CB ARG B 106 3.791 5.939 5.373 1.00 23.33 C ATOM 558 CG ARG B 106 2.601 6.019 6.295 1.00 15.21 C ATOM 559 CD ARG B 106 2.389 7.465 6.714 1.00 34.43 C ATOM 560 NE ARG B 106 3.605 8.025 7.341 1.00 13.42 N ATOM 561 CZ ARG B 106 3.811 9.319 7.631 1.00 31.33 C ATOM 562 NH1 ARG B 106 2.856 10.222 7.423 1.00 60.34 N ATOM 563 NH2 ARG B 106 4.974 9.701 8.137 1.00 50.43 N ATOM 0 H ARG B 106 2.555 3.343 4.535 1.00 34.42 H new ATOM 0 HA ARG B 106 5.129 4.691 4.337 1.00 32.00 H new ATOM 0 HB2 ARG B 106 4.635 6.423 5.865 1.00 23.33 H new ATOM 0 HB3 ARG B 106 3.567 6.520 4.478 1.00 23.33 H new ATOM 0 HG2 ARG B 106 1.711 5.639 5.793 1.00 15.21 H new ATOM 0 HG3 ARG B 106 2.763 5.394 7.173 1.00 15.21 H new ATOM 0 HD2 ARG B 106 2.118 8.062 5.844 1.00 34.43 H new ATOM 0 HD3 ARG B 106 1.556 7.525 7.414 1.00 34.43 H new ATOM 0 HE ARG B 106 4.352 7.371 7.573 1.00 13.42 H new ATOM 0 HH11 ARG B 106 1.956 9.933 7.039 1.00 60.34 H new ATOM 0 HH12 ARG B 106 3.024 11.203 7.647 1.00 60.34 H new ATOM 0 HH21 ARG B 106 5.708 9.013 8.304 1.00 50.43 H new ATOM 0 HH22 ARG B 106 5.136 10.683 8.359 1.00 50.43 H new ATOM 577 N THR B 107 5.653 3.993 6.743 1.00 25.04 N ATOM 578 CA THR B 107 6.150 3.216 7.835 1.00 74.41 C ATOM 579 C THR B 107 5.639 3.703 9.188 1.00 11.51 C ATOM 580 O THR B 107 6.145 3.293 10.242 1.00 13.33 O ATOM 581 CB THR B 107 7.678 3.216 7.783 1.00 64.44 C ATOM 582 OG1 THR B 107 8.152 4.568 7.594 1.00 4.40 O ATOM 583 CG2 THR B 107 8.148 2.366 6.634 1.00 4.32 C ATOM 0 H THR B 107 6.233 4.799 6.507 1.00 25.04 H new ATOM 0 HA THR B 107 5.776 2.198 7.730 1.00 74.41 H new ATOM 0 HB THR B 107 8.068 2.813 8.718 1.00 64.44 H new ATOM 0 HG1 THR B 107 9.131 4.570 7.562 1.00 4.40 H new ATOM 0 HG21 THR B 107 9.237 2.369 6.601 1.00 4.32 H new ATOM 0 HG22 THR B 107 7.792 1.345 6.768 1.00 4.32 H new ATOM 0 HG23 THR B 107 7.756 2.768 5.700 1.00 4.32 H new ATOM 591 N GLY B 108 4.600 4.513 9.167 1.00 10.25 N ATOM 592 CA GLY B 108 4.092 5.055 10.390 1.00 45.53 C ATOM 593 C GLY B 108 2.620 5.315 10.323 1.00 13.50 C ATOM 594 O GLY B 108 1.894 4.596 9.642 1.00 51.54 O ATOM 0 H GLY B 108 4.103 4.802 8.324 1.00 10.25 H new ATOM 0 HA2 GLY B 108 4.301 4.364 11.206 1.00 45.53 H new ATOM 0 HA3 GLY B 108 4.614 5.984 10.618 1.00 45.53 H new ATOM 598 N ARG B 109 2.193 6.347 10.998 1.00 53.52 N ATOM 599 CA ARG B 109 0.786 6.724 11.060 1.00 44.44 C ATOM 600 C ARG B 109 0.485 7.809 10.091 1.00 44.12 C ATOM 601 O ARG B 109 1.373 8.537 9.641 1.00 12.21 O ATOM 602 CB ARG B 109 0.383 7.123 12.477 1.00 25.33 C ATOM 603 CG ARG B 109 1.280 8.190 13.072 1.00 73.31 C ATOM 604 CD ARG B 109 0.830 8.619 14.454 1.00 10.01 C ATOM 605 NE ARG B 109 -0.443 9.353 14.434 1.00 62.10 N ATOM 606 CZ ARG B 109 -1.152 9.665 15.531 1.00 21.32 C ATOM 607 NH1 ARG B 109 -0.771 9.213 16.724 1.00 41.40 N ATOM 608 NH2 ARG B 109 -2.247 10.417 15.428 1.00 64.23 N ATOM 0 H ARG B 109 2.809 6.963 11.529 1.00 53.52 H new ATOM 0 HA ARG B 109 0.193 5.852 10.782 1.00 44.44 H new ATOM 0 HB2 ARG B 109 -0.645 7.485 12.468 1.00 25.33 H new ATOM 0 HB3 ARG B 109 0.405 6.241 13.117 1.00 25.33 H new ATOM 0 HG2 ARG B 109 2.301 7.813 13.126 1.00 73.31 H new ATOM 0 HG3 ARG B 109 1.295 9.058 12.412 1.00 73.31 H new ATOM 0 HD2 ARG B 109 0.727 7.738 15.088 1.00 10.01 H new ATOM 0 HD3 ARG B 109 1.599 9.247 14.904 1.00 10.01 H new ATOM 0 HE ARG B 109 -0.812 9.644 13.529 1.00 62.10 H new ATOM 0 HH11 ARG B 109 0.061 8.629 16.806 1.00 41.40 H new ATOM 0 HH12 ARG B 109 -1.311 9.451 17.556 1.00 41.40 H new ATOM 0 HH21 ARG B 109 -2.548 10.757 14.515 1.00 64.23 H new ATOM 0 HH22 ARG B 109 -2.784 10.653 16.262 1.00 64.23 H new ATOM 622 N CYS B 110 -0.757 7.938 9.801 1.00 71.10 N ATOM 623 CA CYS B 110 -1.196 8.777 8.778 1.00 72.31 C ATOM 624 C CYS B 110 -2.214 9.725 9.344 1.00 72.45 C ATOM 625 O CYS B 110 -2.675 9.522 10.464 1.00 31.21 O ATOM 626 CB CYS B 110 -1.840 7.896 7.739 1.00 60.41 C ATOM 627 SG CYS B 110 -0.792 6.530 7.152 1.00 31.52 S ATOM 0 H CYS B 110 -1.506 7.445 10.288 1.00 71.10 H new ATOM 0 HA CYS B 110 -0.378 9.351 8.342 1.00 72.31 H new ATOM 0 HB2 CYS B 110 -2.759 7.480 8.153 1.00 60.41 H new ATOM 0 HB3 CYS B 110 -2.125 8.511 6.885 1.00 60.41 H new ATOM 695 N SER B 115 -8.166 3.907 9.752 1.00 43.41 N ATOM 696 CA SER B 115 -8.158 3.204 8.524 1.00 1.25 C ATOM 697 C SER B 115 -6.762 2.708 8.136 1.00 4.55 C ATOM 698 O SER B 115 -6.038 3.349 7.361 1.00 54.31 O ATOM 699 CB SER B 115 -8.797 4.044 7.400 1.00 1.34 C ATOM 700 OG SER B 115 -8.861 3.332 6.166 1.00 61.33 O ATOM 0 HA SER B 115 -8.769 2.312 8.666 1.00 1.25 H new ATOM 0 HB2 SER B 115 -9.802 4.342 7.698 1.00 1.34 H new ATOM 0 HB3 SER B 115 -8.221 4.959 7.260 1.00 1.34 H new ATOM 0 HG SER B 115 -8.588 3.923 5.433 1.00 61.33 H new ATOM 706 N LEU B 116 -6.360 1.625 8.751 1.00 1.14 N ATOM 707 CA LEU B 116 -5.198 0.907 8.330 1.00 43.32 C ATOM 708 C LEU B 116 -5.767 -0.221 7.531 1.00 34.43 C ATOM 709 O LEU B 116 -6.485 -1.073 8.044 1.00 50.45 O ATOM 710 CB LEU B 116 -4.313 0.460 9.544 1.00 4.21 C ATOM 711 CG LEU B 116 -2.973 -0.303 9.301 1.00 53.12 C ATOM 712 CD1 LEU B 116 -2.291 -0.535 10.633 1.00 65.03 C ATOM 713 CD2 LEU B 116 -3.208 -1.642 8.639 1.00 4.05 C ATOM 0 H LEU B 116 -6.834 1.221 9.558 1.00 1.14 H new ATOM 0 HA LEU B 116 -4.502 1.502 7.738 1.00 43.32 H new ATOM 0 HB2 LEU B 116 -4.075 1.356 10.118 1.00 4.21 H new ATOM 0 HB3 LEU B 116 -4.933 -0.171 10.181 1.00 4.21 H new ATOM 0 HG LEU B 116 -2.352 0.304 8.642 1.00 53.12 H new ATOM 0 HD11 LEU B 116 -1.353 -1.068 10.474 1.00 65.03 H new ATOM 0 HD12 LEU B 116 -2.087 0.424 11.109 1.00 65.03 H new ATOM 0 HD13 LEU B 116 -2.941 -1.129 11.276 1.00 65.03 H new ATOM 0 HD21 LEU B 116 -2.253 -2.145 8.485 1.00 4.05 H new ATOM 0 HD22 LEU B 116 -3.843 -2.257 9.277 1.00 4.05 H new ATOM 0 HD23 LEU B 116 -3.697 -1.491 7.677 1.00 4.05 H new ATOM 725 N SER B 117 -5.496 -0.188 6.297 1.00 14.21 N ATOM 726 CA SER B 117 -6.140 -1.039 5.353 1.00 53.03 C ATOM 727 C SER B 117 -5.312 -2.272 5.031 1.00 31.32 C ATOM 728 O SER B 117 -5.834 -3.269 4.513 1.00 20.41 O ATOM 729 CB SER B 117 -6.378 -0.213 4.114 1.00 71.15 C ATOM 730 OG SER B 117 -7.066 0.991 4.444 1.00 24.11 O ATOM 0 H SER B 117 -4.805 0.441 5.887 1.00 14.21 H new ATOM 0 HA SER B 117 -7.077 -1.412 5.767 1.00 53.03 H new ATOM 0 HB2 SER B 117 -5.426 0.023 3.638 1.00 71.15 H new ATOM 0 HB3 SER B 117 -6.961 -0.787 3.393 1.00 71.15 H new ATOM 0 HG SER B 117 -6.517 1.762 4.188 1.00 24.11 H new ATOM 736 N GLY B 118 -4.040 -2.200 5.309 1.00 15.32 N ATOM 737 CA GLY B 118 -3.170 -3.303 5.051 1.00 51.33 C ATOM 738 C GLY B 118 -1.785 -3.014 5.535 1.00 33.12 C ATOM 739 O GLY B 118 -1.472 -1.871 5.854 1.00 12.13 O ATOM 0 H GLY B 118 -3.585 -1.383 5.716 1.00 15.32 H new ATOM 0 HA2 GLY B 118 -3.553 -4.197 5.544 1.00 51.33 H new ATOM 0 HA3 GLY B 118 -3.150 -3.513 3.982 1.00 51.33 H new ATOM 743 N VAL B 119 -0.985 -4.029 5.639 1.00 5.05 N ATOM 744 CA VAL B 119 0.418 -3.879 5.972 1.00 53.50 C ATOM 745 C VAL B 119 1.257 -4.719 5.076 1.00 44.13 C ATOM 746 O VAL B 119 0.783 -5.711 4.500 1.00 20.34 O ATOM 747 CB VAL B 119 0.792 -4.227 7.447 1.00 3.21 C ATOM 748 CG1 VAL B 119 0.326 -3.173 8.417 1.00 13.31 C ATOM 749 CG2 VAL B 119 0.244 -5.588 7.845 1.00 52.34 C ATOM 0 H VAL B 119 -1.278 -4.996 5.496 1.00 5.05 H new ATOM 0 HA VAL B 119 0.614 -2.815 5.837 1.00 53.50 H new ATOM 0 HB VAL B 119 1.880 -4.260 7.494 1.00 3.21 H new ATOM 0 HG11 VAL B 119 0.609 -3.460 9.430 1.00 13.31 H new ATOM 0 HG12 VAL B 119 0.789 -2.218 8.167 1.00 13.31 H new ATOM 0 HG13 VAL B 119 -0.758 -3.077 8.357 1.00 13.31 H new ATOM 0 HG21 VAL B 119 0.520 -5.804 8.877 1.00 52.34 H new ATOM 0 HG22 VAL B 119 -0.842 -5.584 7.753 1.00 52.34 H new ATOM 0 HG23 VAL B 119 0.661 -6.354 7.190 1.00 52.34 H new ATOM 759 N CYS B 120 2.465 -4.321 4.943 1.00 40.44 N ATOM 760 CA CYS B 120 3.443 -5.043 4.214 1.00 45.41 C ATOM 761 C CYS B 120 4.789 -4.785 4.815 1.00 25.30 C ATOM 762 O CYS B 120 5.251 -3.662 4.870 1.00 5.52 O ATOM 763 CB CYS B 120 3.410 -4.719 2.692 1.00 53.42 C ATOM 764 SG CYS B 120 3.465 -2.962 2.236 1.00 21.13 S ATOM 0 H CYS B 120 2.815 -3.454 5.351 1.00 40.44 H new ATOM 0 HA CYS B 120 3.218 -6.107 4.288 1.00 45.41 H new ATOM 0 HB2 CYS B 120 4.253 -5.221 2.218 1.00 53.42 H new ATOM 0 HB3 CYS B 120 2.503 -5.153 2.270 1.00 53.42 H new ATOM 769 N GLU B 121 5.404 -5.799 5.313 1.00 71.33 N ATOM 770 CA GLU B 121 6.697 -5.629 5.860 1.00 30.43 C ATOM 771 C GLU B 121 7.665 -6.030 4.830 1.00 53.04 C ATOM 772 O GLU B 121 7.667 -7.169 4.355 1.00 74.03 O ATOM 773 CB GLU B 121 6.855 -6.375 7.182 1.00 53.30 C ATOM 774 CG GLU B 121 8.241 -6.269 7.852 1.00 53.33 C ATOM 775 CD GLU B 121 9.310 -7.179 7.257 1.00 42.42 C ATOM 776 OE1 GLU B 121 9.366 -8.367 7.646 1.00 11.31 O ATOM 777 OE2 GLU B 121 10.098 -6.737 6.411 1.00 52.52 O ATOM 0 H GLU B 121 5.033 -6.748 5.352 1.00 71.33 H new ATOM 0 HA GLU B 121 6.877 -4.586 6.122 1.00 30.43 H new ATOM 0 HB2 GLU B 121 6.106 -6.002 7.880 1.00 53.30 H new ATOM 0 HB3 GLU B 121 6.635 -7.429 7.011 1.00 53.30 H new ATOM 0 HG2 GLU B 121 8.584 -5.237 7.784 1.00 53.33 H new ATOM 0 HG3 GLU B 121 8.135 -6.501 8.912 1.00 53.33 H new ATOM 784 N ILE B 122 8.459 -5.094 4.457 1.00 63.03 N ATOM 785 CA ILE B 122 9.349 -5.252 3.368 1.00 50.32 C ATOM 786 C ILE B 122 10.704 -4.743 3.786 1.00 21.24 C ATOM 787 O ILE B 122 10.820 -3.631 4.309 1.00 21.13 O ATOM 788 CB ILE B 122 8.849 -4.456 2.124 1.00 74.33 C ATOM 789 CG1 ILE B 122 7.366 -4.784 1.854 1.00 74.32 C ATOM 790 CG2 ILE B 122 9.698 -4.807 0.910 1.00 11.31 C ATOM 791 CD1 ILE B 122 6.766 -4.023 0.726 1.00 63.21 C ATOM 0 H ILE B 122 8.509 -4.181 4.908 1.00 63.03 H new ATOM 0 HA ILE B 122 9.404 -6.306 3.095 1.00 50.32 H new ATOM 0 HB ILE B 122 8.942 -3.388 2.320 1.00 74.33 H new ATOM 0 HG12 ILE B 122 7.274 -5.850 1.647 1.00 74.32 H new ATOM 0 HG13 ILE B 122 6.791 -4.584 2.758 1.00 74.32 H new ATOM 0 HG21 ILE B 122 9.344 -4.248 0.044 1.00 11.31 H new ATOM 0 HG22 ILE B 122 10.739 -4.550 1.107 1.00 11.31 H new ATOM 0 HG23 ILE B 122 9.620 -5.875 0.708 1.00 11.31 H new ATOM 0 HD11 ILE B 122 5.723 -4.314 0.605 1.00 63.21 H new ATOM 0 HD12 ILE B 122 6.823 -2.955 0.937 1.00 63.21 H new ATOM 0 HD13 ILE B 122 7.312 -4.241 -0.192 1.00 63.21 H new ATOM 803 N SER B 123 11.707 -5.569 3.585 1.00 41.22 N ATOM 804 CA SER B 123 13.116 -5.291 3.913 1.00 13.25 C ATOM 805 C SER B 123 13.328 -4.927 5.406 1.00 51.20 C ATOM 806 O SER B 123 14.251 -4.188 5.750 1.00 54.10 O ATOM 807 CB SER B 123 13.710 -4.207 2.953 1.00 44.24 C ATOM 808 OG SER B 123 12.977 -2.980 2.978 1.00 74.22 O ATOM 0 H SER B 123 11.574 -6.493 3.173 1.00 41.22 H new ATOM 0 HA SER B 123 13.668 -6.217 3.754 1.00 13.25 H new ATOM 0 HB2 SER B 123 14.746 -4.011 3.231 1.00 44.24 H new ATOM 0 HB3 SER B 123 13.721 -4.597 1.935 1.00 44.24 H new ATOM 0 HG SER B 123 12.373 -2.975 3.750 1.00 74.22 H new ATOM 814 N GLY B 124 12.510 -5.510 6.286 1.00 4.23 N ATOM 815 CA GLY B 124 12.651 -5.286 7.716 1.00 4.43 C ATOM 816 C GLY B 124 12.034 -3.982 8.152 1.00 54.44 C ATOM 817 O GLY B 124 12.302 -3.483 9.252 1.00 11.40 O ATOM 0 H GLY B 124 11.748 -6.137 6.029 1.00 4.23 H new ATOM 0 HA2 GLY B 124 12.182 -6.107 8.258 1.00 4.43 H new ATOM 0 HA3 GLY B 124 13.708 -5.292 7.980 1.00 4.43 H new ATOM 821 N ARG B 125 11.217 -3.427 7.305 1.00 1.32 N ATOM 822 CA ARG B 125 10.591 -2.178 7.557 1.00 32.23 C ATOM 823 C ARG B 125 9.084 -2.382 7.366 1.00 44.23 C ATOM 824 O ARG B 125 8.672 -3.025 6.399 1.00 74.45 O ATOM 825 CB ARG B 125 11.160 -1.182 6.548 1.00 14.01 C ATOM 826 CG ARG B 125 10.897 0.257 6.853 1.00 15.44 C ATOM 827 CD ARG B 125 11.536 1.152 5.798 1.00 55.31 C ATOM 828 NE ARG B 125 11.409 2.586 6.105 1.00 13.32 N ATOM 829 CZ ARG B 125 11.330 3.565 5.189 1.00 15.12 C ATOM 830 NH1 ARG B 125 11.201 3.270 3.899 1.00 64.22 N ATOM 831 NH2 ARG B 125 11.341 4.838 5.577 1.00 4.53 N ATOM 0 H ARG B 125 10.968 -3.843 6.407 1.00 1.32 H new ATOM 0 HA ARG B 125 10.769 -1.800 8.564 1.00 32.23 H new ATOM 0 HB2 ARG B 125 12.238 -1.331 6.483 1.00 14.01 H new ATOM 0 HB3 ARG B 125 10.747 -1.409 5.565 1.00 14.01 H new ATOM 0 HG2 ARG B 125 9.823 0.437 6.888 1.00 15.44 H new ATOM 0 HG3 ARG B 125 11.294 0.505 7.837 1.00 15.44 H new ATOM 0 HD2 ARG B 125 12.592 0.898 5.706 1.00 55.31 H new ATOM 0 HD3 ARG B 125 11.074 0.951 4.831 1.00 55.31 H new ATOM 0 HE ARG B 125 11.379 2.857 7.088 1.00 13.32 H new ATOM 0 HH11 ARG B 125 11.161 2.296 3.600 1.00 64.22 H new ATOM 0 HH12 ARG B 125 11.142 4.018 3.208 1.00 64.22 H new ATOM 0 HH21 ARG B 125 11.409 5.068 6.568 1.00 4.53 H new ATOM 0 HH22 ARG B 125 11.281 5.583 4.883 1.00 4.53 H new ATOM 845 N LEU B 126 8.261 -1.865 8.269 1.00 42.24 N ATOM 846 CA LEU B 126 6.842 -2.135 8.187 1.00 44.30 C ATOM 847 C LEU B 126 6.163 -1.020 7.425 1.00 21.12 C ATOM 848 O LEU B 126 6.189 0.134 7.837 1.00 53.30 O ATOM 849 CB LEU B 126 6.199 -2.203 9.578 1.00 12.33 C ATOM 850 CG LEU B 126 5.038 -3.203 9.758 1.00 13.14 C ATOM 851 CD1 LEU B 126 4.061 -3.209 8.614 1.00 63.31 C ATOM 852 CD2 LEU B 126 5.539 -4.580 10.099 1.00 75.23 C ATOM 0 H LEU B 126 8.547 -1.271 9.047 1.00 42.24 H new ATOM 0 HA LEU B 126 6.719 -3.095 7.686 1.00 44.30 H new ATOM 0 HB2 LEU B 126 6.977 -2.451 10.300 1.00 12.33 H new ATOM 0 HB3 LEU B 126 5.833 -1.208 9.833 1.00 12.33 H new ATOM 0 HG LEU B 126 4.464 -2.846 10.614 1.00 13.14 H new ATOM 0 HD11 LEU B 126 3.274 -3.936 8.812 1.00 63.31 H new ATOM 0 HD12 LEU B 126 3.621 -2.218 8.506 1.00 63.31 H new ATOM 0 HD13 LEU B 126 4.580 -3.477 7.694 1.00 63.31 H new ATOM 0 HD21 LEU B 126 4.692 -5.256 10.218 1.00 75.23 H new ATOM 0 HD22 LEU B 126 6.183 -4.942 9.297 1.00 75.23 H new ATOM 0 HD23 LEU B 126 6.106 -4.541 11.029 1.00 75.23 H new ATOM 864 N TYR B 127 5.569 -1.371 6.345 1.00 23.41 N ATOM 865 CA TYR B 127 4.826 -0.467 5.536 1.00 62.25 C ATOM 866 C TYR B 127 3.328 -0.646 5.790 1.00 20.01 C ATOM 867 O TYR B 127 2.776 -1.709 5.554 1.00 50.45 O ATOM 868 CB TYR B 127 5.184 -0.705 4.058 1.00 73.33 C ATOM 869 CG TYR B 127 6.593 -0.291 3.697 1.00 20.24 C ATOM 870 CD1 TYR B 127 6.897 1.038 3.445 1.00 10.34 C ATOM 871 CD2 TYR B 127 7.620 -1.228 3.610 1.00 70.24 C ATOM 872 CE1 TYR B 127 8.180 1.429 3.121 1.00 33.33 C ATOM 873 CE2 TYR B 127 8.909 -0.842 3.282 1.00 31.04 C ATOM 874 CZ TYR B 127 9.180 0.487 3.038 1.00 32.54 C ATOM 875 OH TYR B 127 10.463 0.880 2.719 1.00 65.04 O ATOM 0 H TYR B 127 5.585 -2.325 5.985 1.00 23.41 H new ATOM 0 HA TYR B 127 5.080 0.562 5.792 1.00 62.25 H new ATOM 0 HB2 TYR B 127 5.056 -1.763 3.829 1.00 73.33 H new ATOM 0 HB3 TYR B 127 4.482 -0.156 3.431 1.00 73.33 H new ATOM 0 HD1 TYR B 127 6.115 1.781 3.503 1.00 10.34 H new ATOM 0 HD2 TYR B 127 7.408 -2.270 3.801 1.00 70.24 H new ATOM 0 HE1 TYR B 127 8.399 2.470 2.933 1.00 33.33 H new ATOM 0 HE2 TYR B 127 9.697 -1.578 3.218 1.00 31.04 H new ATOM 0 HH TYR B 127 11.051 0.096 2.702 1.00 65.04 H new ATOM 885 N ARG B 128 2.706 0.371 6.335 1.00 2.43 N ATOM 886 CA ARG B 128 1.268 0.388 6.543 1.00 63.23 C ATOM 887 C ARG B 128 0.613 0.990 5.380 1.00 33.51 C ATOM 888 O ARG B 128 1.171 1.882 4.725 1.00 73.45 O ATOM 889 CB ARG B 128 0.857 1.206 7.758 1.00 44.12 C ATOM 890 CG ARG B 128 1.014 0.528 9.073 1.00 23.23 C ATOM 891 CD ARG B 128 0.773 1.498 10.199 1.00 31.54 C ATOM 892 NE ARG B 128 0.996 0.880 11.504 1.00 32.13 N ATOM 893 CZ ARG B 128 2.121 1.005 12.212 1.00 54.01 C ATOM 894 NH1 ARG B 128 3.185 1.589 11.665 1.00 10.11 N ATOM 895 NH2 ARG B 128 2.194 0.501 13.438 1.00 13.03 N ATOM 0 H ARG B 128 3.180 1.217 6.650 1.00 2.43 H new ATOM 0 HA ARG B 128 0.967 -0.648 6.696 1.00 63.23 H new ATOM 0 HB2 ARG B 128 1.444 2.124 7.771 1.00 44.12 H new ATOM 0 HB3 ARG B 128 -0.187 1.497 7.642 1.00 44.12 H new ATOM 0 HG2 ARG B 128 0.313 -0.304 9.146 1.00 23.23 H new ATOM 0 HG3 ARG B 128 2.017 0.108 9.155 1.00 23.23 H new ATOM 0 HD2 ARG B 128 1.434 2.358 10.086 1.00 31.54 H new ATOM 0 HD3 ARG B 128 -0.249 1.872 10.144 1.00 31.54 H new ATOM 0 HE ARG B 128 0.243 0.317 11.900 1.00 32.13 H new ATOM 0 HH11 ARG B 128 3.139 1.939 10.708 1.00 10.11 H new ATOM 0 HH12 ARG B 128 4.046 1.686 12.203 1.00 10.11 H new ATOM 0 HH21 ARG B 128 1.390 0.018 13.840 1.00 13.03 H new ATOM 0 HH22 ARG B 128 3.054 0.597 13.978 1.00 13.03 H new ATOM 909 N LEU B 129 -0.551 0.542 5.121 1.00 43.41 N ATOM 910 CA LEU B 129 -1.308 1.073 4.083 1.00 54.34 C ATOM 911 C LEU B 129 -2.480 1.719 4.700 1.00 62.34 C ATOM 912 O LEU B 129 -3.375 1.046 5.212 1.00 22.14 O ATOM 913 CB LEU B 129 -1.763 -0.030 3.138 1.00 24.22 C ATOM 914 CG LEU B 129 -0.656 -0.915 2.595 1.00 42.32 C ATOM 915 CD1 LEU B 129 -1.204 -1.939 1.641 1.00 25.03 C ATOM 916 CD2 LEU B 129 0.420 -0.091 1.944 1.00 34.14 C ATOM 0 H LEU B 129 -1.003 -0.214 5.635 1.00 43.41 H new ATOM 0 HA LEU B 129 -0.722 1.785 3.502 1.00 54.34 H new ATOM 0 HB2 LEU B 129 -2.485 -0.658 3.660 1.00 24.22 H new ATOM 0 HB3 LEU B 129 -2.286 0.427 2.298 1.00 24.22 H new ATOM 0 HG LEU B 129 -0.209 -1.447 3.435 1.00 42.32 H new ATOM 0 HD11 LEU B 129 -0.390 -2.560 1.267 1.00 25.03 H new ATOM 0 HD12 LEU B 129 -1.930 -2.566 2.158 1.00 25.03 H new ATOM 0 HD13 LEU B 129 -1.690 -1.435 0.805 1.00 25.03 H new ATOM 0 HD21 LEU B 129 1.201 -0.749 1.563 1.00 34.14 H new ATOM 0 HD22 LEU B 129 -0.008 0.480 1.120 1.00 34.14 H new ATOM 0 HD23 LEU B 129 0.847 0.594 2.677 1.00 34.14 H new ATOM 928 N CYS B 130 -2.466 2.982 4.705 1.00 30.53 N ATOM 929 CA CYS B 130 -3.550 3.726 5.206 1.00 24.33 C ATOM 930 C CYS B 130 -4.249 4.305 4.033 1.00 2.24 C ATOM 931 O CYS B 130 -3.600 4.768 3.077 1.00 62.51 O ATOM 932 CB CYS B 130 -3.058 4.787 6.180 1.00 11.23 C ATOM 933 SG CYS B 130 -1.758 5.862 5.505 1.00 33.22 S ATOM 0 H CYS B 130 -1.691 3.546 4.357 1.00 30.53 H new ATOM 0 HA CYS B 130 -4.244 3.103 5.771 1.00 24.33 H new ATOM 0 HB2 CYS B 130 -3.903 5.404 6.487 1.00 11.23 H new ATOM 0 HB3 CYS B 130 -2.680 4.296 7.076 1.00 11.23 H new ATOM 938 N CYS B 131 -5.529 4.248 4.029 1.00 52.52 N ATOM 939 CA CYS B 131 -6.216 4.673 2.881 1.00 40.31 C ATOM 940 C CYS B 131 -7.363 5.591 3.246 1.00 32.10 C ATOM 941 O CYS B 131 -7.904 5.528 4.370 1.00 74.32 O ATOM 942 CB CYS B 131 -6.672 3.454 2.078 1.00 52.24 C ATOM 943 SG CYS B 131 -7.233 3.838 0.402 1.00 55.34 S ATOM 0 H CYS B 131 -6.110 3.915 4.798 1.00 52.52 H new ATOM 0 HA CYS B 131 -5.546 5.257 2.250 1.00 40.31 H new ATOM 0 HB2 CYS B 131 -5.848 2.743 2.019 1.00 52.24 H new ATOM 0 HB3 CYS B 131 -7.481 2.961 2.616 1.00 52.24 H new ATOM 948 N ARG B 132 -7.695 6.454 2.324 1.00 74.04 N ATOM 949 CA ARG B 132 -8.733 7.430 2.474 1.00 53.24 C ATOM 950 C ARG B 132 -9.643 7.401 1.230 1.00 1.15 C ATOM 951 O ARG B 132 -9.382 8.124 0.250 1.00 37.67 O ATOM 952 CB ARG B 132 -8.100 8.825 2.699 1.00 41.31 C ATOM 953 CG ARG B 132 -7.064 9.205 1.644 1.00 52.41 C ATOM 954 CD ARG B 132 -6.514 10.593 1.837 1.00 10.14 C ATOM 955 NE ARG B 132 -7.558 11.623 1.735 1.00 3.15 N ATOM 956 CZ ARG B 132 -7.330 12.940 1.682 1.00 33.44 C ATOM 957 NH1 ARG B 132 -6.094 13.407 1.815 1.00 74.20 N ATOM 958 NH2 ARG B 132 -8.339 13.784 1.523 1.00 73.23 N ATOM 959 OXT ARG B 132 -10.598 6.619 1.216 1.00 37.67 O ATOM 0 H ARG B 132 -7.232 6.496 1.416 1.00 74.04 H new ATOM 0 HA ARG B 132 -9.349 7.202 3.344 1.00 53.24 H new ATOM 0 HB2 ARG B 132 -8.890 9.576 2.707 1.00 41.31 H new ATOM 0 HB3 ARG B 132 -7.630 8.847 3.682 1.00 41.31 H new ATOM 0 HG2 ARG B 132 -6.244 8.487 1.672 1.00 52.41 H new ATOM 0 HG3 ARG B 132 -7.517 9.133 0.655 1.00 52.41 H new ATOM 0 HD2 ARG B 132 -6.035 10.659 2.814 1.00 10.14 H new ATOM 0 HD3 ARG B 132 -5.743 10.784 1.090 1.00 10.14 H new ATOM 0 HE ARG B 132 -8.528 11.310 1.702 1.00 3.15 H new ATOM 0 HH11 ARG B 132 -5.317 12.761 1.958 1.00 74.20 H new ATOM 0 HH12 ARG B 132 -5.921 14.411 1.774 1.00 74.20 H new ATOM 0 HH21 ARG B 132 -9.292 13.430 1.441 1.00 73.23 H new ATOM 0 HH22 ARG B 132 -8.163 14.788 1.483 1.00 73.23 H new