USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -150:sc= 1.02 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -175:sc= -0.758 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 19 TYR OH : rot 158:sc= 0.822 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 ASN : amide:sc= 0 X(o=0,f=-0.0097) USER MOD Single : B 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 26 HIS : no HD1:sc= -6.09! C(o=-6.1!,f=-11!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 47 TYR OH : rot 150:sc= -2.23! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.465 3.821 -1.259 1.00 0.00 N ATOM 2 CA GLY A 1 -9.781 5.165 -1.012 1.00 0.00 C ATOM 3 C GLY A 1 -8.470 5.200 -0.303 1.00 0.00 C ATOM 4 O GLY A 1 -8.243 6.022 0.562 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.363 3.975 -1.761 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.845 3.217 -1.836 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.653 3.355 -0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.642 5.644 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.475 5.786 -0.446 1.00 0.00 H new ATOM 10 N ILE A 2 -7.576 4.313 -0.648 1.00 0.00 N ATOM 11 CA ILE A 2 -6.245 4.294 0.021 1.00 0.00 C ATOM 12 C ILE A 2 -5.280 5.209 -0.736 1.00 0.00 C ATOM 13 O ILE A 2 -4.325 5.715 -0.181 1.00 0.00 O ATOM 14 CB ILE A 2 -5.694 2.867 0.017 1.00 0.00 C ATOM 15 CG1 ILE A 2 -6.517 1.994 0.968 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.235 2.881 0.477 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.855 0.621 1.096 1.00 0.00 C ATOM 0 H ILE A 2 -7.711 3.600 -1.365 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.351 4.644 1.048 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.755 2.461 -0.993 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -6.587 2.469 1.947 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -7.534 1.886 0.592 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.843 1.864 0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.646 3.499 -0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.175 3.290 1.486 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.439 -0.003 1.773 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.808 0.147 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.846 0.739 1.491 1.00 0.00 H new ATOM 29 N VAL A 3 -5.517 5.419 -2.003 1.00 0.00 N ATOM 30 CA VAL A 3 -4.609 6.294 -2.797 1.00 0.00 C ATOM 31 C VAL A 3 -4.528 7.677 -2.149 1.00 0.00 C ATOM 32 O VAL A 3 -3.525 8.357 -2.233 1.00 0.00 O ATOM 33 CB VAL A 3 -5.143 6.422 -4.228 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.620 5.055 -4.717 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.318 7.405 -4.263 1.00 0.00 C ATOM 0 H VAL A 3 -6.300 5.022 -2.522 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.613 5.853 -2.822 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.345 6.790 -4.873 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.000 5.145 -5.735 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.787 4.352 -4.701 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.414 4.692 -4.064 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.691 7.490 -5.284 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.115 7.042 -3.614 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.985 8.383 -3.916 1.00 0.00 H new ATOM 45 N GLU A 4 -5.578 8.093 -1.508 1.00 0.00 N ATOM 46 CA GLU A 4 -5.573 9.432 -0.854 1.00 0.00 C ATOM 47 C GLU A 4 -4.806 9.358 0.466 1.00 0.00 C ATOM 48 O GLU A 4 -4.699 10.329 1.187 1.00 0.00 O ATOM 49 CB GLU A 4 -7.014 9.867 -0.586 1.00 0.00 C ATOM 50 CG GLU A 4 -7.909 9.378 -1.726 1.00 0.00 C ATOM 51 CD GLU A 4 -8.848 10.505 -2.158 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.478 11.655 -1.989 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.921 10.199 -2.651 1.00 0.00 O ATOM 0 H GLU A 4 -6.444 7.564 -1.406 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.088 10.155 -1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.359 9.458 0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.069 10.953 -0.505 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.298 9.056 -2.569 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.487 8.513 -1.403 1.00 0.00 H new ATOM 60 N GLN A 5 -4.271 8.213 0.789 1.00 0.00 N ATOM 61 CA GLN A 5 -3.511 8.083 2.062 1.00 0.00 C ATOM 62 C GLN A 5 -2.014 8.024 1.760 1.00 0.00 C ATOM 63 O GLN A 5 -1.211 8.636 2.436 1.00 0.00 O ATOM 64 CB GLN A 5 -3.936 6.802 2.781 1.00 0.00 C ATOM 65 CG GLN A 5 -3.238 6.727 4.140 1.00 0.00 C ATOM 66 CD GLN A 5 -4.235 7.077 5.246 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.967 6.226 5.712 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.295 8.303 5.688 1.00 0.00 N ATOM 0 H GLN A 5 -4.328 7.364 0.227 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.719 8.944 2.698 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.018 6.788 2.914 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.678 5.931 2.179 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.838 5.726 4.300 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.394 7.416 4.166 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.680 9.017 5.297 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.956 8.548 6.425 1.00 0.00 H new ATOM 77 N CYS A 6 -1.627 7.286 0.755 1.00 0.00 N ATOM 78 CA CYS A 6 -0.179 7.189 0.423 1.00 0.00 C ATOM 79 C CYS A 6 0.127 8.005 -0.834 1.00 0.00 C ATOM 80 O CYS A 6 1.136 8.676 -0.913 1.00 0.00 O ATOM 81 CB CYS A 6 0.198 5.722 0.213 1.00 0.00 C ATOM 82 SG CYS A 6 0.018 4.829 1.780 1.00 0.00 S ATOM 0 H CYS A 6 -2.249 6.748 0.152 1.00 0.00 H new ATOM 0 HA CYS A 6 0.410 7.593 1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.441 5.276 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.224 5.646 -0.147 1.00 0.00 H new ATOM 87 N CYS A 7 -0.731 7.974 -1.814 1.00 0.00 N ATOM 88 CA CYS A 7 -0.463 8.777 -3.039 1.00 0.00 C ATOM 89 C CYS A 7 -0.326 10.242 -2.630 1.00 0.00 C ATOM 90 O CYS A 7 0.658 10.883 -2.917 1.00 0.00 O ATOM 91 CB CYS A 7 -1.618 8.626 -4.025 1.00 0.00 C ATOM 92 SG CYS A 7 -0.999 8.848 -5.710 1.00 0.00 S ATOM 0 H CYS A 7 -1.597 7.434 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 7 0.452 8.430 -3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.075 7.642 -3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.393 9.362 -3.810 1.00 0.00 H new ATOM 97 N THR A 8 -1.298 10.775 -1.942 1.00 0.00 N ATOM 98 CA THR A 8 -1.196 12.194 -1.502 1.00 0.00 C ATOM 99 C THR A 8 -0.022 12.314 -0.532 1.00 0.00 C ATOM 100 O THR A 8 0.998 12.897 -0.840 1.00 0.00 O ATOM 101 CB THR A 8 -2.489 12.611 -0.799 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.832 11.635 0.174 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.615 12.729 -1.827 1.00 0.00 C ATOM 0 H THR A 8 -2.153 10.292 -1.667 1.00 0.00 H new ATOM 0 HA THR A 8 -1.039 12.843 -2.364 1.00 0.00 H new ATOM 0 HB THR A 8 -2.344 13.575 -0.311 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.805 11.611 0.285 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.536 13.026 -1.325 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.350 13.479 -2.573 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.763 11.767 -2.317 1.00 0.00 H new ATOM 111 N SER A 9 -0.152 11.744 0.634 1.00 0.00 N ATOM 112 CA SER A 9 0.961 11.796 1.621 1.00 0.00 C ATOM 113 C SER A 9 1.782 10.513 1.483 1.00 0.00 C ATOM 114 O SER A 9 1.242 9.451 1.270 1.00 0.00 O ATOM 115 CB SER A 9 0.391 11.893 3.036 1.00 0.00 C ATOM 116 OG SER A 9 0.131 13.256 3.344 1.00 0.00 O ATOM 0 H SER A 9 -0.984 11.243 0.946 1.00 0.00 H new ATOM 0 HA SER A 9 1.589 12.667 1.436 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.527 11.309 3.112 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.096 11.474 3.754 1.00 0.00 H new ATOM 0 HG SER A 9 -0.236 13.322 4.250 1.00 0.00 H new ATOM 122 N ILE A 10 3.077 10.595 1.585 1.00 0.00 N ATOM 123 CA ILE A 10 3.908 9.365 1.434 1.00 0.00 C ATOM 124 C ILE A 10 3.883 8.553 2.736 1.00 0.00 C ATOM 125 O ILE A 10 4.390 8.980 3.754 1.00 0.00 O ATOM 126 CB ILE A 10 5.351 9.763 1.105 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.341 10.944 0.102 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.093 8.549 0.530 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.907 10.532 -1.265 1.00 0.00 C ATOM 0 H ILE A 10 3.596 11.454 1.765 1.00 0.00 H new ATOM 0 HA ILE A 10 3.503 8.755 0.626 1.00 0.00 H new ATOM 0 HB ILE A 10 5.870 10.086 2.007 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.321 11.308 -0.021 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.928 11.769 0.505 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.120 8.828 0.295 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.095 7.743 1.264 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.592 8.212 -0.377 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.883 11.387 -1.941 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.936 10.192 -1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.304 9.724 -1.680 1.00 0.00 H new ATOM 141 N CYS A 11 3.300 7.380 2.709 1.00 0.00 N ATOM 142 CA CYS A 11 3.248 6.540 3.943 1.00 0.00 C ATOM 143 C CYS A 11 4.601 5.865 4.161 1.00 0.00 C ATOM 144 O CYS A 11 5.580 6.181 3.516 1.00 0.00 O ATOM 145 CB CYS A 11 2.190 5.441 3.792 1.00 0.00 C ATOM 146 SG CYS A 11 0.635 6.140 3.193 1.00 0.00 S ATOM 0 H CYS A 11 2.859 6.969 1.886 1.00 0.00 H new ATOM 0 HA CYS A 11 2.999 7.184 4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.545 4.679 3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.029 4.948 4.751 1.00 0.00 H new ATOM 151 N SER A 12 4.646 4.917 5.055 1.00 0.00 N ATOM 152 CA SER A 12 5.914 4.184 5.319 1.00 0.00 C ATOM 153 C SER A 12 5.663 2.694 5.082 1.00 0.00 C ATOM 154 O SER A 12 4.605 2.183 5.393 1.00 0.00 O ATOM 155 CB SER A 12 6.351 4.412 6.767 1.00 0.00 C ATOM 156 OG SER A 12 5.713 3.458 7.606 1.00 0.00 O ATOM 0 H SER A 12 3.851 4.617 5.619 1.00 0.00 H new ATOM 0 HA SER A 12 6.702 4.543 4.656 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.434 4.321 6.851 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.091 5.422 7.083 1.00 0.00 H new ATOM 0 HG SER A 12 5.929 3.650 8.542 1.00 0.00 H new ATOM 162 N LEU A 13 6.613 1.992 4.524 1.00 0.00 N ATOM 163 CA LEU A 13 6.402 0.539 4.261 1.00 0.00 C ATOM 164 C LEU A 13 5.728 -0.110 5.471 1.00 0.00 C ATOM 165 O LEU A 13 5.021 -1.090 5.346 1.00 0.00 O ATOM 166 CB LEU A 13 7.744 -0.145 3.994 1.00 0.00 C ATOM 167 CG LEU A 13 7.682 -0.870 2.648 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.059 0.102 1.527 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.664 -2.044 2.654 1.00 0.00 C ATOM 0 H LEU A 13 7.521 2.359 4.240 1.00 0.00 H new ATOM 0 HA LEU A 13 5.763 0.426 3.385 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.546 0.593 3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.970 -0.853 4.792 1.00 0.00 H new ATOM 0 HG LEU A 13 6.671 -1.242 2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.015 -0.414 0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.361 0.939 1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.070 0.474 1.693 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.620 -2.560 1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.675 -1.672 2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.398 -2.737 3.452 1.00 0.00 H new ATOM 181 N TYR A 14 5.928 0.434 6.640 1.00 0.00 N ATOM 182 CA TYR A 14 5.283 -0.151 7.847 1.00 0.00 C ATOM 183 C TYR A 14 3.766 -0.058 7.691 1.00 0.00 C ATOM 184 O TYR A 14 3.070 -1.053 7.671 1.00 0.00 O ATOM 185 CB TYR A 14 5.715 0.626 9.093 1.00 0.00 C ATOM 186 CG TYR A 14 5.031 0.002 10.334 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.467 -1.245 10.850 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.950 0.655 10.972 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.839 -1.807 11.969 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.333 0.079 12.091 1.00 0.00 C ATOM 191 CZ TYR A 14 3.778 -1.146 12.587 1.00 0.00 C ATOM 192 OH TYR A 14 3.165 -1.707 13.690 1.00 0.00 O ATOM 0 H TYR A 14 6.508 1.255 6.810 1.00 0.00 H new ATOM 0 HA TYR A 14 5.584 -1.193 7.954 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.799 0.591 9.202 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.438 1.676 8.998 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.288 -1.764 10.378 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.598 1.604 10.594 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.178 -2.757 12.355 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.509 0.586 12.571 1.00 0.00 H new ATOM 0 HH TYR A 14 2.446 -1.118 13.999 1.00 0.00 H new ATOM 202 N GLN A 15 3.248 1.135 7.572 1.00 0.00 N ATOM 203 CA GLN A 15 1.778 1.294 7.409 1.00 0.00 C ATOM 204 C GLN A 15 1.318 0.472 6.206 1.00 0.00 C ATOM 205 O GLN A 15 0.299 -0.188 6.246 1.00 0.00 O ATOM 206 CB GLN A 15 1.445 2.770 7.182 1.00 0.00 C ATOM 207 CG GLN A 15 2.175 3.624 8.221 1.00 0.00 C ATOM 208 CD GLN A 15 1.451 4.961 8.384 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.337 5.007 8.867 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.043 6.058 7.999 1.00 0.00 N ATOM 0 H GLN A 15 3.781 2.005 7.581 1.00 0.00 H new ATOM 0 HA GLN A 15 1.268 0.946 8.307 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.741 3.070 6.177 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.369 2.927 7.258 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.212 3.100 9.176 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.206 3.792 7.909 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.978 6.018 7.594 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.571 6.956 8.103 1.00 0.00 H new ATOM 219 N LEU A 16 2.066 0.496 5.137 1.00 0.00 N ATOM 220 CA LEU A 16 1.670 -0.296 3.940 1.00 0.00 C ATOM 221 C LEU A 16 1.513 -1.758 4.348 1.00 0.00 C ATOM 222 O LEU A 16 0.542 -2.406 4.012 1.00 0.00 O ATOM 223 CB LEU A 16 2.751 -0.180 2.862 1.00 0.00 C ATOM 224 CG LEU A 16 2.383 0.937 1.884 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.976 2.259 2.375 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.948 0.607 0.500 1.00 0.00 C ATOM 0 H LEU A 16 2.931 1.028 5.041 1.00 0.00 H new ATOM 0 HA LEU A 16 0.729 0.083 3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.717 0.029 3.322 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.850 -1.126 2.329 1.00 0.00 H new ATOM 0 HG LEU A 16 1.298 1.026 1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.714 3.056 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.576 2.493 3.362 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.061 2.171 2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.687 1.402 -0.199 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.033 0.520 0.561 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.527 -0.336 0.151 1.00 0.00 H new ATOM 238 N GLU A 17 2.452 -2.279 5.089 1.00 0.00 N ATOM 239 CA GLU A 17 2.342 -3.689 5.532 1.00 0.00 C ATOM 240 C GLU A 17 0.963 -3.888 6.157 1.00 0.00 C ATOM 241 O GLU A 17 0.439 -4.983 6.205 1.00 0.00 O ATOM 242 CB GLU A 17 3.430 -3.975 6.568 1.00 0.00 C ATOM 243 CG GLU A 17 4.594 -4.709 5.900 1.00 0.00 C ATOM 244 CD GLU A 17 5.914 -4.233 6.508 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.278 -4.742 7.556 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.539 -3.368 5.917 1.00 0.00 O ATOM 0 H GLU A 17 3.288 -1.787 5.404 1.00 0.00 H new ATOM 0 HA GLU A 17 2.468 -4.368 4.689 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.780 -3.042 7.009 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.024 -4.579 7.380 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.486 -5.785 6.037 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.588 -4.522 4.826 1.00 0.00 H new ATOM 253 N ASN A 18 0.369 -2.824 6.629 1.00 0.00 N ATOM 254 CA ASN A 18 -0.982 -2.932 7.245 1.00 0.00 C ATOM 255 C ASN A 18 -2.012 -3.205 6.150 1.00 0.00 C ATOM 256 O ASN A 18 -2.936 -3.973 6.333 1.00 0.00 O ATOM 257 CB ASN A 18 -1.328 -1.620 7.955 1.00 0.00 C ATOM 258 CG ASN A 18 -2.458 -1.863 8.957 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.337 -2.688 9.840 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.562 -1.174 8.855 1.00 0.00 N ATOM 0 H ASN A 18 0.764 -1.884 6.614 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.990 -3.747 7.969 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.450 -1.230 8.469 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.630 -0.868 7.226 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.323 -1.329 9.517 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.664 -0.481 8.114 1.00 0.00 H new ATOM 267 N TYR A 19 -1.860 -2.588 5.008 1.00 0.00 N ATOM 268 CA TYR A 19 -2.834 -2.823 3.906 1.00 0.00 C ATOM 269 C TYR A 19 -2.994 -4.329 3.693 1.00 0.00 C ATOM 270 O TYR A 19 -4.051 -4.808 3.335 1.00 0.00 O ATOM 271 CB TYR A 19 -2.314 -2.187 2.616 1.00 0.00 C ATOM 272 CG TYR A 19 -2.199 -0.642 2.812 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.131 0.071 3.623 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.162 0.097 2.189 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.015 1.458 3.784 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.064 1.481 2.365 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.987 2.159 3.158 1.00 0.00 C ATOM 278 OH TYR A 19 -1.881 3.526 3.323 1.00 0.00 O ATOM 0 H TYR A 19 -1.107 -1.935 4.793 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.794 -2.379 4.168 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.342 -2.606 2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.988 -2.411 1.789 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.931 -0.462 4.116 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.439 -0.415 1.571 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.728 1.988 4.398 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.267 2.028 1.883 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.962 3.808 3.132 1.00 0.00 H new ATOM 288 N CYS A 20 -1.947 -5.077 3.909 1.00 0.00 N ATOM 289 CA CYS A 20 -2.031 -6.552 3.720 1.00 0.00 C ATOM 290 C CYS A 20 -2.555 -7.199 5.002 1.00 0.00 C ATOM 291 O CYS A 20 -1.960 -8.114 5.536 1.00 0.00 O ATOM 292 CB CYS A 20 -0.642 -7.100 3.401 1.00 0.00 C ATOM 293 SG CYS A 20 -0.408 -7.107 1.608 1.00 0.00 S ATOM 0 H CYS A 20 -1.036 -4.730 4.209 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.709 -6.778 2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.123 -6.487 3.878 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.535 -8.109 3.798 1.00 0.00 H new ATOM 298 N ASN A 21 -3.663 -6.728 5.504 1.00 0.00 N ATOM 299 CA ASN A 21 -4.221 -7.314 6.754 1.00 0.00 C ATOM 300 C ASN A 21 -5.482 -8.116 6.428 1.00 0.00 C ATOM 301 O ASN A 21 -6.347 -7.578 5.757 1.00 0.00 O ATOM 302 CB ASN A 21 -4.569 -6.189 7.730 1.00 0.00 C ATOM 303 CG ASN A 21 -5.092 -6.790 9.034 1.00 0.00 C ATOM 304 OD1 ASN A 21 -4.341 -7.370 9.793 1.00 0.00 O ATOM 305 ND2 ASN A 21 -6.357 -6.676 9.330 1.00 0.00 N ATOM 306 OXT ASN A 21 -5.563 -9.256 6.858 1.00 0.00 O ATOM 0 H ASN A 21 -4.206 -5.963 5.103 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.481 -7.974 7.207 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.688 -5.578 7.926 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.321 -5.533 7.292 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.715 -7.074 10.198 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.988 -6.189 8.693 1.00 0.00 H new ATOM 314 N PHE B 22 11.280 0.578 -1.503 1.00 0.00 N ATOM 315 CA PHE B 22 11.143 1.251 -0.181 1.00 0.00 C ATOM 316 C PHE B 22 10.275 2.504 -0.333 1.00 0.00 C ATOM 317 O PHE B 22 9.581 2.672 -1.315 1.00 0.00 O ATOM 318 CB PHE B 22 12.530 1.643 0.334 1.00 0.00 C ATOM 319 CG PHE B 22 12.958 0.672 1.409 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.134 0.454 2.523 1.00 0.00 C ATOM 321 CD2 PHE B 22 14.174 -0.016 1.293 1.00 0.00 C ATOM 322 CE1 PHE B 22 12.527 -0.449 3.520 1.00 0.00 C ATOM 323 CE2 PHE B 22 14.566 -0.920 2.291 1.00 0.00 C ATOM 324 CZ PHE B 22 13.742 -1.136 3.404 1.00 0.00 C ATOM 0 HA PHE B 22 10.672 0.571 0.529 1.00 0.00 H new ATOM 0 HB2 PHE B 22 13.249 1.637 -0.485 1.00 0.00 H new ATOM 0 HB3 PHE B 22 12.509 2.658 0.732 1.00 0.00 H new ATOM 0 HD1 PHE B 22 11.196 0.982 2.612 1.00 0.00 H new ATOM 0 HD2 PHE B 22 14.809 0.150 0.435 1.00 0.00 H new ATOM 0 HE1 PHE B 22 11.893 -0.615 4.378 1.00 0.00 H new ATOM 0 HE2 PHE B 22 15.503 -1.450 2.202 1.00 0.00 H new ATOM 0 HZ PHE B 22 14.044 -1.832 4.172 1.00 0.00 H new ATOM 336 N VAL B 23 10.308 3.384 0.632 1.00 0.00 N ATOM 337 CA VAL B 23 9.481 4.626 0.537 1.00 0.00 C ATOM 338 C VAL B 23 10.180 5.642 -0.366 1.00 0.00 C ATOM 339 O VAL B 23 11.128 5.323 -1.055 1.00 0.00 O ATOM 340 CB VAL B 23 9.276 5.250 1.928 1.00 0.00 C ATOM 341 CG1 VAL B 23 8.008 4.681 2.559 1.00 0.00 C ATOM 342 CG2 VAL B 23 10.474 4.945 2.830 1.00 0.00 C ATOM 0 H VAL B 23 10.869 3.299 1.480 1.00 0.00 H new ATOM 0 HA VAL B 23 8.510 4.361 0.120 1.00 0.00 H new ATOM 0 HB VAL B 23 9.182 6.330 1.819 1.00 0.00 H new ATOM 0 HG11 VAL B 23 7.862 5.123 3.545 1.00 0.00 H new ATOM 0 HG12 VAL B 23 7.151 4.914 1.927 1.00 0.00 H new ATOM 0 HG13 VAL B 23 8.104 3.600 2.657 1.00 0.00 H new ATOM 0 HG21 VAL B 23 10.314 5.393 3.811 1.00 0.00 H new ATOM 0 HG22 VAL B 23 10.583 3.866 2.937 1.00 0.00 H new ATOM 0 HG23 VAL B 23 11.379 5.359 2.385 1.00 0.00 H new ATOM 352 N ASN B 24 9.702 6.861 -0.364 1.00 0.00 N ATOM 353 CA ASN B 24 10.309 7.932 -1.214 1.00 0.00 C ATOM 354 C ASN B 24 9.661 7.915 -2.598 1.00 0.00 C ATOM 355 O ASN B 24 9.842 8.819 -3.389 1.00 0.00 O ATOM 356 CB ASN B 24 11.819 7.715 -1.348 1.00 0.00 C ATOM 357 CG ASN B 24 12.505 9.057 -1.608 1.00 0.00 C ATOM 358 OD1 ASN B 24 12.593 9.888 -0.726 1.00 0.00 O ATOM 359 ND2 ASN B 24 12.995 9.308 -2.791 1.00 0.00 N ATOM 0 H ASN B 24 8.906 7.164 0.198 1.00 0.00 H new ATOM 0 HA ASN B 24 10.135 8.899 -0.741 1.00 0.00 H new ATOM 0 HB2 ASN B 24 12.214 7.262 -0.439 1.00 0.00 H new ATOM 0 HB3 ASN B 24 12.027 7.024 -2.165 1.00 0.00 H new ATOM 0 HD21 ASN B 24 13.452 10.201 -2.975 1.00 0.00 H new ATOM 0 HD22 ASN B 24 12.921 8.611 -3.532 1.00 0.00 H new ATOM 366 N GLN B 25 8.900 6.899 -2.896 1.00 0.00 N ATOM 367 CA GLN B 25 8.236 6.833 -4.227 1.00 0.00 C ATOM 368 C GLN B 25 6.752 7.171 -4.068 1.00 0.00 C ATOM 369 O GLN B 25 6.133 6.840 -3.076 1.00 0.00 O ATOM 370 CB GLN B 25 8.387 5.425 -4.806 1.00 0.00 C ATOM 371 CG GLN B 25 9.416 5.453 -5.939 1.00 0.00 C ATOM 372 CD GLN B 25 9.826 4.024 -6.301 1.00 0.00 C ATOM 373 OE1 GLN B 25 9.077 3.308 -6.935 1.00 0.00 O ATOM 374 NE2 GLN B 25 10.994 3.575 -5.926 1.00 0.00 N ATOM 0 H GLN B 25 8.709 6.112 -2.276 1.00 0.00 H new ATOM 0 HA GLN B 25 8.701 7.549 -4.904 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.705 4.731 -4.028 1.00 0.00 H new ATOM 0 HB3 GLN B 25 7.427 5.068 -5.179 1.00 0.00 H new ATOM 0 HG2 GLN B 25 8.996 5.953 -6.812 1.00 0.00 H new ATOM 0 HG3 GLN B 25 10.291 6.026 -5.634 1.00 0.00 H new ATOM 0 HE21 GLN B 25 11.624 4.175 -5.394 1.00 0.00 H new ATOM 0 HE22 GLN B 25 11.276 2.624 -6.166 1.00 0.00 H new ATOM 383 N HIS B 26 6.178 7.834 -5.035 1.00 0.00 N ATOM 384 CA HIS B 26 4.737 8.200 -4.938 1.00 0.00 C ATOM 385 C HIS B 26 3.932 7.065 -5.585 1.00 0.00 C ATOM 386 O HIS B 26 4.471 6.297 -6.357 1.00 0.00 O ATOM 387 CB HIS B 26 4.514 9.501 -5.711 1.00 0.00 C ATOM 388 CG HIS B 26 3.705 10.460 -4.885 1.00 0.00 C ATOM 389 ND1 HIS B 26 3.930 10.600 -3.532 1.00 0.00 N ATOM 390 CD2 HIS B 26 2.736 11.357 -5.235 1.00 0.00 C ATOM 391 CE1 HIS B 26 3.109 11.567 -3.105 1.00 0.00 C ATOM 392 NE2 HIS B 26 2.359 12.061 -4.112 1.00 0.00 N ATOM 0 H HIS B 26 6.646 8.138 -5.889 1.00 0.00 H new ATOM 0 HA HIS B 26 4.427 8.341 -3.902 1.00 0.00 H new ATOM 0 HB2 HIS B 26 5.474 9.950 -5.968 1.00 0.00 H new ATOM 0 HB3 HIS B 26 3.999 9.292 -6.649 1.00 0.00 H new ATOM 0 HD2 HIS B 26 2.332 11.492 -6.228 1.00 0.00 H new ATOM 0 HE1 HIS B 26 3.054 11.909 -2.082 1.00 0.00 H new ATOM 0 HE2 HIS B 26 1.659 12.801 -4.054 1.00 0.00 H new ATOM 400 N LEU B 27 2.664 6.924 -5.291 1.00 0.00 N ATOM 401 CA LEU B 27 1.910 5.799 -5.930 1.00 0.00 C ATOM 402 C LEU B 27 0.392 6.018 -5.887 1.00 0.00 C ATOM 403 O LEU B 27 -0.173 6.395 -4.881 1.00 0.00 O ATOM 404 CB LEU B 27 2.241 4.491 -5.207 1.00 0.00 C ATOM 405 CG LEU B 27 2.548 4.764 -3.731 1.00 0.00 C ATOM 406 CD1 LEU B 27 1.366 5.478 -3.074 1.00 0.00 C ATOM 407 CD2 LEU B 27 2.786 3.437 -3.015 1.00 0.00 C ATOM 0 H LEU B 27 2.130 7.518 -4.657 1.00 0.00 H new ATOM 0 HA LEU B 27 2.214 5.754 -6.976 1.00 0.00 H new ATOM 0 HB2 LEU B 27 1.403 3.799 -5.289 1.00 0.00 H new ATOM 0 HB3 LEU B 27 3.097 4.012 -5.681 1.00 0.00 H new ATOM 0 HG LEU B 27 3.435 5.394 -3.661 1.00 0.00 H new ATOM 0 HD11 LEU B 27 1.593 5.668 -2.025 1.00 0.00 H new ATOM 0 HD12 LEU B 27 1.184 6.424 -3.583 1.00 0.00 H new ATOM 0 HD13 LEU B 27 0.477 4.851 -3.145 1.00 0.00 H new ATOM 0 HD21 LEU B 27 3.005 3.625 -1.964 1.00 0.00 H new ATOM 0 HD22 LEU B 27 1.894 2.816 -3.094 1.00 0.00 H new ATOM 0 HD23 LEU B 27 3.629 2.922 -3.475 1.00 0.00 H new ATOM 419 N CYS B 28 -0.272 5.742 -6.981 1.00 0.00 N ATOM 420 CA CYS B 28 -1.756 5.883 -7.033 1.00 0.00 C ATOM 421 C CYS B 28 -2.358 4.611 -7.647 1.00 0.00 C ATOM 422 O CYS B 28 -1.774 4.007 -8.524 1.00 0.00 O ATOM 423 CB CYS B 28 -2.142 7.084 -7.905 1.00 0.00 C ATOM 424 SG CYS B 28 -2.612 8.491 -6.866 1.00 0.00 S ATOM 0 H CYS B 28 0.157 5.422 -7.849 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.136 6.034 -6.023 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -1.305 7.360 -8.546 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -2.970 6.815 -8.561 1.00 0.00 H new ATOM 429 N GLY B 29 -3.525 4.220 -7.194 1.00 0.00 N ATOM 430 CA GLY B 29 -4.207 2.998 -7.737 1.00 0.00 C ATOM 431 C GLY B 29 -3.192 1.976 -8.258 1.00 0.00 C ATOM 432 O GLY B 29 -2.563 1.266 -7.499 1.00 0.00 O ATOM 0 H GLY B 29 -4.043 4.702 -6.460 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.816 2.542 -6.956 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -4.883 3.285 -8.542 1.00 0.00 H new ATOM 436 N SER B 30 -3.040 1.892 -9.554 1.00 0.00 N ATOM 437 CA SER B 30 -2.078 0.913 -10.139 1.00 0.00 C ATOM 438 C SER B 30 -0.794 0.888 -9.311 1.00 0.00 C ATOM 439 O SER B 30 -0.452 -0.114 -8.715 1.00 0.00 O ATOM 440 CB SER B 30 -1.748 1.321 -11.575 1.00 0.00 C ATOM 441 OG SER B 30 -0.646 0.552 -12.038 1.00 0.00 O ATOM 0 H SER B 30 -3.543 2.462 -10.234 1.00 0.00 H new ATOM 0 HA SER B 30 -2.528 -0.080 -10.133 1.00 0.00 H new ATOM 0 HB2 SER B 30 -2.613 1.163 -12.219 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.509 2.384 -11.618 1.00 0.00 H new ATOM 0 HG SER B 30 -0.432 0.809 -12.959 1.00 0.00 H new ATOM 447 N ASP B 31 -0.080 1.978 -9.264 1.00 0.00 N ATOM 448 CA ASP B 31 1.178 1.995 -8.464 1.00 0.00 C ATOM 449 C ASP B 31 0.878 1.448 -7.072 1.00 0.00 C ATOM 450 O ASP B 31 1.700 0.797 -6.458 1.00 0.00 O ATOM 451 CB ASP B 31 1.714 3.423 -8.340 1.00 0.00 C ATOM 452 CG ASP B 31 1.455 4.191 -9.638 1.00 0.00 C ATOM 453 OD1 ASP B 31 2.263 4.073 -10.544 1.00 0.00 O ATOM 454 OD2 ASP B 31 0.452 4.883 -9.704 1.00 0.00 O ATOM 0 H ASP B 31 -0.309 2.851 -9.740 1.00 0.00 H new ATOM 0 HA ASP B 31 1.929 1.382 -8.962 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.232 3.930 -7.505 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.783 3.402 -8.126 1.00 0.00 H new ATOM 459 N LEU B 32 -0.301 1.700 -6.570 1.00 0.00 N ATOM 460 CA LEU B 32 -0.651 1.184 -5.219 1.00 0.00 C ATOM 461 C LEU B 32 -0.564 -0.343 -5.230 1.00 0.00 C ATOM 462 O LEU B 32 0.280 -0.927 -4.581 1.00 0.00 O ATOM 463 CB LEU B 32 -2.071 1.617 -4.851 1.00 0.00 C ATOM 464 CG LEU B 32 -2.038 2.428 -3.555 1.00 0.00 C ATOM 465 CD1 LEU B 32 -1.626 3.869 -3.861 1.00 0.00 C ATOM 466 CD2 LEU B 32 -3.429 2.421 -2.919 1.00 0.00 C ATOM 0 H LEU B 32 -1.032 2.238 -7.035 1.00 0.00 H new ATOM 0 HA LEU B 32 0.044 1.586 -4.482 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -2.500 2.214 -5.655 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.709 0.742 -4.729 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.318 1.985 -2.867 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -1.603 4.445 -2.936 1.00 0.00 H new ATOM 0 HD12 LEU B 32 -0.636 3.875 -4.317 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -2.345 4.315 -4.548 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.409 2.998 -1.995 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -4.147 2.865 -3.609 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.724 1.395 -2.700 1.00 0.00 H new ATOM 478 N VAL B 33 -1.418 -0.997 -5.972 1.00 0.00 N ATOM 479 CA VAL B 33 -1.358 -2.485 -6.021 1.00 0.00 C ATOM 480 C VAL B 33 0.087 -2.901 -6.292 1.00 0.00 C ATOM 481 O VAL B 33 0.542 -3.936 -5.848 1.00 0.00 O ATOM 482 CB VAL B 33 -2.260 -3.007 -7.144 1.00 0.00 C ATOM 483 CG1 VAL B 33 -3.712 -2.614 -6.864 1.00 0.00 C ATOM 484 CG2 VAL B 33 -1.818 -2.401 -8.477 1.00 0.00 C ATOM 0 H VAL B 33 -2.148 -0.569 -6.541 1.00 0.00 H new ATOM 0 HA VAL B 33 -1.700 -2.901 -5.074 1.00 0.00 H new ATOM 0 HB VAL B 33 -2.182 -4.093 -7.193 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -4.351 -2.987 -7.665 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -4.030 -3.047 -5.915 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -3.792 -1.528 -6.812 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -2.460 -2.772 -9.276 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.894 -1.315 -8.426 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -0.785 -2.683 -8.680 1.00 0.00 H new ATOM 494 N GLU B 34 0.814 -2.090 -7.012 1.00 0.00 N ATOM 495 CA GLU B 34 2.232 -2.420 -7.307 1.00 0.00 C ATOM 496 C GLU B 34 3.055 -2.230 -6.036 1.00 0.00 C ATOM 497 O GLU B 34 3.673 -3.152 -5.542 1.00 0.00 O ATOM 498 CB GLU B 34 2.753 -1.487 -8.402 1.00 0.00 C ATOM 499 CG GLU B 34 2.733 -2.213 -9.749 1.00 0.00 C ATOM 500 CD GLU B 34 3.263 -1.281 -10.839 1.00 0.00 C ATOM 501 OE1 GLU B 34 4.290 -0.661 -10.615 1.00 0.00 O ATOM 502 OE2 GLU B 34 2.633 -1.201 -11.881 1.00 0.00 O ATOM 0 H GLU B 34 0.483 -1.211 -7.409 1.00 0.00 H new ATOM 0 HA GLU B 34 2.313 -3.452 -7.648 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.137 -0.589 -8.452 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.767 -1.164 -8.167 1.00 0.00 H new ATOM 0 HG2 GLU B 34 3.344 -3.114 -9.697 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.718 -2.530 -9.988 1.00 0.00 H new ATOM 509 N ALA B 35 3.056 -1.043 -5.490 1.00 0.00 N ATOM 510 CA ALA B 35 3.827 -0.808 -4.240 1.00 0.00 C ATOM 511 C ALA B 35 3.268 -1.726 -3.153 1.00 0.00 C ATOM 512 O ALA B 35 3.998 -2.333 -2.394 1.00 0.00 O ATOM 513 CB ALA B 35 3.677 0.653 -3.810 1.00 0.00 C ATOM 0 H ALA B 35 2.558 -0.231 -5.855 1.00 0.00 H new ATOM 0 HA ALA B 35 4.884 -1.019 -4.403 1.00 0.00 H new ATOM 0 HB1 ALA B 35 4.243 0.823 -2.894 1.00 0.00 H new ATOM 0 HB2 ALA B 35 4.057 1.305 -4.597 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.624 0.874 -3.632 1.00 0.00 H new ATOM 519 N LEU B 36 1.969 -1.842 -3.091 1.00 0.00 N ATOM 520 CA LEU B 36 1.338 -2.729 -2.077 1.00 0.00 C ATOM 521 C LEU B 36 1.839 -4.156 -2.290 1.00 0.00 C ATOM 522 O LEU B 36 1.939 -4.944 -1.368 1.00 0.00 O ATOM 523 CB LEU B 36 -0.183 -2.701 -2.271 1.00 0.00 C ATOM 524 CG LEU B 36 -0.807 -1.577 -1.439 1.00 0.00 C ATOM 525 CD1 LEU B 36 -0.942 -2.034 0.012 1.00 0.00 C ATOM 526 CD2 LEU B 36 0.074 -0.325 -1.501 1.00 0.00 C ATOM 0 H LEU B 36 1.315 -1.356 -3.705 1.00 0.00 H new ATOM 0 HA LEU B 36 1.592 -2.390 -1.073 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.419 -2.556 -3.325 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.611 -3.660 -1.978 1.00 0.00 H new ATOM 0 HG LEU B 36 -1.791 -1.339 -1.842 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -1.386 -1.235 0.605 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -1.580 -2.917 0.058 1.00 0.00 H new ATOM 0 HD13 LEU B 36 0.043 -2.277 0.410 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.379 0.468 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU B 36 1.063 -0.556 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.165 0.005 -2.536 1.00 0.00 H new ATOM 538 N TYR B 37 2.144 -4.489 -3.511 1.00 0.00 N ATOM 539 CA TYR B 37 2.628 -5.862 -3.825 1.00 0.00 C ATOM 540 C TYR B 37 4.113 -5.987 -3.479 1.00 0.00 C ATOM 541 O TYR B 37 4.653 -7.073 -3.412 1.00 0.00 O ATOM 542 CB TYR B 37 2.424 -6.136 -5.316 1.00 0.00 C ATOM 543 CG TYR B 37 3.158 -7.444 -5.698 1.00 0.00 C ATOM 544 CD1 TYR B 37 2.544 -8.706 -5.494 1.00 0.00 C ATOM 545 CD2 TYR B 37 4.460 -7.410 -6.253 1.00 0.00 C ATOM 546 CE1 TYR B 37 3.215 -9.884 -5.843 1.00 0.00 C ATOM 547 CE2 TYR B 37 5.117 -8.598 -6.595 1.00 0.00 C ATOM 548 CZ TYR B 37 4.496 -9.830 -6.391 1.00 0.00 C ATOM 549 OH TYR B 37 5.150 -10.997 -6.732 1.00 0.00 O ATOM 0 H TYR B 37 2.078 -3.863 -4.314 1.00 0.00 H new ATOM 0 HA TYR B 37 2.066 -6.587 -3.236 1.00 0.00 H new ATOM 0 HB2 TYR B 37 1.361 -6.223 -5.540 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.807 -5.304 -5.907 1.00 0.00 H new ATOM 0 HD1 TYR B 37 1.553 -8.759 -5.067 1.00 0.00 H new ATOM 0 HD2 TYR B 37 4.950 -6.461 -6.414 1.00 0.00 H new ATOM 0 HE1 TYR B 37 2.738 -10.840 -5.687 1.00 0.00 H new ATOM 0 HE2 TYR B 37 6.110 -8.560 -7.019 1.00 0.00 H new ATOM 0 HH TYR B 37 6.032 -10.782 -7.101 1.00 0.00 H new ATOM 559 N LEU B 38 4.778 -4.889 -3.247 1.00 0.00 N ATOM 560 CA LEU B 38 6.225 -4.964 -2.893 1.00 0.00 C ATOM 561 C LEU B 38 6.351 -5.048 -1.376 1.00 0.00 C ATOM 562 O LEU B 38 7.070 -5.870 -0.844 1.00 0.00 O ATOM 563 CB LEU B 38 6.979 -3.724 -3.392 1.00 0.00 C ATOM 564 CG LEU B 38 6.213 -3.068 -4.538 1.00 0.00 C ATOM 565 CD1 LEU B 38 6.971 -1.829 -5.015 1.00 0.00 C ATOM 566 CD2 LEU B 38 6.076 -4.053 -5.697 1.00 0.00 C ATOM 0 H LEU B 38 4.386 -3.948 -3.287 1.00 0.00 H new ATOM 0 HA LEU B 38 6.659 -5.844 -3.367 1.00 0.00 H new ATOM 0 HB2 LEU B 38 7.106 -3.013 -2.575 1.00 0.00 H new ATOM 0 HB3 LEU B 38 7.977 -4.006 -3.727 1.00 0.00 H new ATOM 0 HG LEU B 38 5.222 -2.779 -4.188 1.00 0.00 H new ATOM 0 HD11 LEU B 38 6.424 -1.361 -5.833 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.067 -1.122 -4.191 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.963 -2.120 -5.361 1.00 0.00 H new ATOM 0 HD21 LEU B 38 5.529 -3.581 -6.513 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.067 -4.345 -6.046 1.00 0.00 H new ATOM 0 HD23 LEU B 38 5.535 -4.937 -5.361 1.00 0.00 H new ATOM 578 N VAL B 39 5.646 -4.205 -0.674 1.00 0.00 N ATOM 579 CA VAL B 39 5.712 -4.234 0.811 1.00 0.00 C ATOM 580 C VAL B 39 5.173 -5.576 1.311 1.00 0.00 C ATOM 581 O VAL B 39 5.477 -6.012 2.403 1.00 0.00 O ATOM 582 CB VAL B 39 4.876 -3.082 1.379 1.00 0.00 C ATOM 583 CG1 VAL B 39 5.130 -1.820 0.554 1.00 0.00 C ATOM 584 CG2 VAL B 39 3.388 -3.435 1.311 1.00 0.00 C ATOM 0 H VAL B 39 5.026 -3.496 -1.067 1.00 0.00 H new ATOM 0 HA VAL B 39 6.744 -4.118 1.141 1.00 0.00 H new ATOM 0 HB VAL B 39 5.159 -2.911 2.418 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.537 -0.998 0.955 1.00 0.00 H new ATOM 0 HG12 VAL B 39 6.188 -1.561 0.601 1.00 0.00 H new ATOM 0 HG13 VAL B 39 4.846 -2.000 -0.483 1.00 0.00 H new ATOM 0 HG21 VAL B 39 2.800 -2.612 1.716 1.00 0.00 H new ATOM 0 HG22 VAL B 39 3.102 -3.609 0.274 1.00 0.00 H new ATOM 0 HG23 VAL B 39 3.201 -4.336 1.895 1.00 0.00 H new ATOM 594 N CYS B 40 4.378 -6.240 0.514 1.00 0.00 N ATOM 595 CA CYS B 40 3.830 -7.557 0.940 1.00 0.00 C ATOM 596 C CYS B 40 4.617 -8.674 0.259 1.00 0.00 C ATOM 597 O CYS B 40 4.947 -9.676 0.861 1.00 0.00 O ATOM 598 CB CYS B 40 2.355 -7.651 0.546 1.00 0.00 C ATOM 599 SG CYS B 40 1.432 -6.322 1.351 1.00 0.00 S ATOM 0 H CYS B 40 4.086 -5.926 -0.412 1.00 0.00 H new ATOM 0 HA CYS B 40 3.918 -7.657 2.022 1.00 0.00 H new ATOM 0 HB2 CYS B 40 2.251 -7.577 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS B 40 1.950 -8.619 0.839 1.00 0.00 H new ATOM 604 N GLY B 41 4.922 -8.502 -0.992 1.00 0.00 N ATOM 605 CA GLY B 41 5.695 -9.543 -1.728 1.00 0.00 C ATOM 606 C GLY B 41 4.762 -10.680 -2.149 1.00 0.00 C ATOM 607 O GLY B 41 4.744 -11.088 -3.293 1.00 0.00 O ATOM 0 H GLY B 41 4.669 -7.682 -1.543 1.00 0.00 H new ATOM 0 HA2 GLY B 41 6.168 -9.104 -2.607 1.00 0.00 H new ATOM 0 HA3 GLY B 41 6.494 -9.931 -1.096 1.00 0.00 H new ATOM 611 N GLU B 42 3.987 -11.198 -1.236 1.00 0.00 N ATOM 612 CA GLU B 42 3.062 -12.310 -1.593 1.00 0.00 C ATOM 613 C GLU B 42 2.178 -12.654 -0.393 1.00 0.00 C ATOM 614 O GLU B 42 1.823 -13.797 -0.179 1.00 0.00 O ATOM 615 CB GLU B 42 3.878 -13.539 -1.993 1.00 0.00 C ATOM 616 CG GLU B 42 5.048 -13.722 -1.023 1.00 0.00 C ATOM 617 CD GLU B 42 5.747 -15.051 -1.314 1.00 0.00 C ATOM 618 OE1 GLU B 42 6.167 -15.243 -2.443 1.00 0.00 O ATOM 619 OE2 GLU B 42 5.850 -15.856 -0.402 1.00 0.00 O ATOM 0 H GLU B 42 3.954 -10.900 -0.261 1.00 0.00 H new ATOM 0 HA GLU B 42 2.431 -12.001 -2.427 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.245 -14.426 -1.985 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.252 -13.424 -3.010 1.00 0.00 H new ATOM 0 HG2 GLU B 42 5.753 -12.897 -1.127 1.00 0.00 H new ATOM 0 HG3 GLU B 42 4.688 -13.706 0.006 1.00 0.00 H new ATOM 626 N ARG B 43 1.820 -11.675 0.388 1.00 0.00 N ATOM 627 CA ARG B 43 0.958 -11.942 1.575 1.00 0.00 C ATOM 628 C ARG B 43 -0.161 -12.915 1.188 1.00 0.00 C ATOM 629 O ARG B 43 -0.608 -12.945 0.059 1.00 0.00 O ATOM 630 CB ARG B 43 0.361 -10.618 2.087 1.00 0.00 C ATOM 631 CG ARG B 43 -0.917 -10.258 1.314 1.00 0.00 C ATOM 632 CD ARG B 43 -0.571 -9.905 -0.135 1.00 0.00 C ATOM 633 NE ARG B 43 -1.392 -10.738 -1.059 1.00 0.00 N ATOM 634 CZ ARG B 43 -0.933 -11.052 -2.240 1.00 0.00 C ATOM 635 NH1 ARG B 43 -1.020 -10.198 -3.223 1.00 0.00 N ATOM 636 NH2 ARG B 43 -0.385 -12.219 -2.439 1.00 0.00 N ATOM 0 H ARG B 43 2.087 -10.699 0.257 1.00 0.00 H new ATOM 0 HA ARG B 43 1.556 -12.390 2.369 1.00 0.00 H new ATOM 0 HB2 ARG B 43 0.136 -10.703 3.150 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.094 -9.818 1.979 1.00 0.00 H new ATOM 0 HG2 ARG B 43 -1.614 -11.096 1.336 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -1.416 -9.416 1.793 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -0.759 -8.847 -0.318 1.00 0.00 H new ATOM 0 HD3 ARG B 43 0.490 -10.076 -0.319 1.00 0.00 H new ATOM 0 HE ARG B 43 -2.314 -11.063 -0.768 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -1.447 -9.285 -3.069 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -0.661 -10.444 -4.146 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -0.315 -12.887 -1.671 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -0.027 -12.463 -3.362 1.00 0.00 H new ATOM 650 N GLY B 44 -0.618 -13.708 2.118 1.00 0.00 N ATOM 651 CA GLY B 44 -1.708 -14.673 1.803 1.00 0.00 C ATOM 652 C GLY B 44 -3.025 -13.911 1.643 1.00 0.00 C ATOM 653 O GLY B 44 -3.923 -14.340 0.946 1.00 0.00 O ATOM 0 H GLY B 44 -0.284 -13.729 3.081 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -1.475 -15.217 0.887 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -1.796 -15.412 2.599 1.00 0.00 H new ATOM 657 N GLY B 45 -3.144 -12.779 2.283 1.00 0.00 N ATOM 658 CA GLY B 45 -4.399 -11.984 2.169 1.00 0.00 C ATOM 659 C GLY B 45 -4.077 -10.616 1.565 1.00 0.00 C ATOM 660 O GLY B 45 -3.556 -9.741 2.229 1.00 0.00 O ATOM 0 H GLY B 45 -2.425 -12.371 2.880 1.00 0.00 H new ATOM 0 HA2 GLY B 45 -5.121 -12.510 1.544 1.00 0.00 H new ATOM 0 HA3 GLY B 45 -4.857 -11.862 3.151 1.00 0.00 H new ATOM 664 N PHE B 46 -4.377 -10.426 0.310 1.00 0.00 N ATOM 665 CA PHE B 46 -4.083 -9.117 -0.337 1.00 0.00 C ATOM 666 C PHE B 46 -5.048 -8.052 0.189 1.00 0.00 C ATOM 667 O PHE B 46 -5.591 -8.170 1.269 1.00 0.00 O ATOM 668 CB PHE B 46 -4.238 -9.253 -1.857 1.00 0.00 C ATOM 669 CG PHE B 46 -5.758 -9.274 -2.221 1.00 0.00 C ATOM 670 CD1 PHE B 46 -6.725 -9.828 -1.327 1.00 0.00 C ATOM 671 CD2 PHE B 46 -6.224 -8.741 -3.450 1.00 0.00 C ATOM 672 CE1 PHE B 46 -8.083 -9.839 -1.667 1.00 0.00 C ATOM 673 CE2 PHE B 46 -7.588 -8.761 -3.768 1.00 0.00 C ATOM 674 CZ PHE B 46 -8.512 -9.310 -2.882 1.00 0.00 C ATOM 0 H PHE B 46 -4.813 -11.121 -0.296 1.00 0.00 H new ATOM 0 HA PHE B 46 -3.061 -8.818 -0.103 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -3.743 -8.422 -2.360 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -3.757 -10.168 -2.203 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -6.406 -10.241 -0.382 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -5.519 -8.315 -4.149 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -8.804 -10.261 -0.982 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -7.926 -8.348 -4.707 1.00 0.00 H new ATOM 0 HZ PHE B 46 -9.561 -9.326 -3.137 1.00 0.00 H new ATOM 684 N TYR B 47 -5.261 -7.011 -0.570 1.00 0.00 N ATOM 685 CA TYR B 47 -6.187 -5.933 -0.120 1.00 0.00 C ATOM 686 C TYR B 47 -7.432 -6.555 0.506 1.00 0.00 C ATOM 687 O TYR B 47 -7.664 -6.438 1.692 1.00 0.00 O ATOM 688 CB TYR B 47 -6.603 -5.057 -1.301 1.00 0.00 C ATOM 689 CG TYR B 47 -5.500 -5.085 -2.408 1.00 0.00 C ATOM 690 CD1 TYR B 47 -4.176 -4.633 -2.135 1.00 0.00 C ATOM 691 CD2 TYR B 47 -5.779 -5.569 -3.714 1.00 0.00 C ATOM 692 CE1 TYR B 47 -3.193 -4.668 -3.132 1.00 0.00 C ATOM 693 CE2 TYR B 47 -4.780 -5.596 -4.694 1.00 0.00 C ATOM 694 CZ TYR B 47 -3.495 -5.144 -4.405 1.00 0.00 C ATOM 695 OH TYR B 47 -2.518 -5.174 -5.380 1.00 0.00 O ATOM 0 H TYR B 47 -4.833 -6.861 -1.484 1.00 0.00 H new ATOM 0 HA TYR B 47 -5.670 -5.316 0.615 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -7.549 -5.411 -1.711 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.765 -4.033 -0.964 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -3.929 -4.261 -1.152 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -6.772 -5.920 -3.953 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -2.193 -4.323 -2.912 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -5.007 -5.970 -5.681 1.00 0.00 H new ATOM 0 HH TYR B 47 -2.695 -5.914 -5.997 1.00 0.00 H new