USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 GLN : amide:sc= 1.26 K(o=2.5,f=-0.24) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.585 K(o=2.5,f=-0.97) USER MOD Set 1.3: A 19 TYR OH : rot 2:sc= 0.671 USER MOD Single : A 1 GLY N :NH3+ -165:sc= 1.14 (180deg=0.964) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00147 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0728 USER MOD Single : A 12 SER OG : rot 180:sc=-3.83e-05 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= 0.795 K(o=0.8,f=-0.0046) USER MOD Single : B 1 PHE N :NH3+ -127:sc= 0.738 (180deg=0.0293) USER MOD Single : B 3 ASN : amide:sc=-0.00803 K(o=-0.008,f=-1) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.88 K(o=0.88,f=-2.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.233 K(o=0.23,f=-0.92) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.088 4.997 -2.618 1.00 0.00 N ATOM 2 CA GLY A 1 -3.933 4.155 -3.828 1.00 0.00 C ATOM 3 C GLY A 1 -2.520 3.614 -3.953 1.00 0.00 C ATOM 4 O GLY A 1 -1.578 4.196 -3.418 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.099 5.140 -2.422 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.641 4.524 -1.807 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.633 5.919 -2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.639 3.325 -3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.179 4.741 -4.714 1.00 0.00 H new ATOM 10 N ILE A 2 -2.344 2.507 -4.679 1.00 0.00 N ATOM 11 CA ILE A 2 -1.090 1.732 -4.724 1.00 0.00 C ATOM 12 C ILE A 2 0.085 2.477 -5.374 1.00 0.00 C ATOM 13 O ILE A 2 1.242 2.277 -4.990 1.00 0.00 O ATOM 14 CB ILE A 2 -1.355 0.372 -5.401 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.172 -0.580 -5.158 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.757 0.498 -6.880 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.391 -1.963 -5.765 1.00 0.00 C ATOM 0 H ILE A 2 -3.080 2.112 -5.265 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.772 1.573 -3.694 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.232 -0.073 -4.930 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.733 -0.142 -5.580 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.007 -0.681 -4.085 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.929 -0.495 -7.296 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.670 1.088 -6.960 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.957 0.990 -7.434 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.476 -2.591 -5.562 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.279 -2.417 -5.325 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.527 -1.870 -6.842 1.00 0.00 H new ATOM 29 N VAL A 3 -0.192 3.400 -6.299 1.00 0.00 N ATOM 30 CA VAL A 3 0.832 4.284 -6.886 1.00 0.00 C ATOM 31 C VAL A 3 1.529 5.140 -5.813 1.00 0.00 C ATOM 32 O VAL A 3 2.733 5.374 -5.888 1.00 0.00 O ATOM 33 CB VAL A 3 0.198 5.121 -8.015 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.773 6.195 -7.512 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.254 5.790 -8.900 1.00 0.00 C ATOM 0 H VAL A 3 -1.130 3.559 -6.665 1.00 0.00 H new ATOM 0 HA VAL A 3 1.624 3.678 -7.326 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.370 4.398 -8.601 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.180 6.744 -8.361 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.587 5.721 -6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.244 6.885 -6.854 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.761 6.369 -9.681 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.871 6.452 -8.293 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.883 5.026 -9.357 1.00 0.00 H new ATOM 45 N GLU A 4 0.815 5.504 -4.743 1.00 0.00 N ATOM 46 CA GLU A 4 1.326 6.268 -3.592 1.00 0.00 C ATOM 47 C GLU A 4 2.139 5.399 -2.606 1.00 0.00 C ATOM 48 O GLU A 4 2.492 5.854 -1.513 1.00 0.00 O ATOM 49 CB GLU A 4 0.164 6.973 -2.863 1.00 0.00 C ATOM 50 CG GLU A 4 -0.763 7.801 -3.766 1.00 0.00 C ATOM 51 CD GLU A 4 -1.954 8.345 -2.956 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.942 7.593 -2.760 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.916 9.521 -2.521 1.00 0.00 O ATOM 0 H GLU A 4 -0.173 5.267 -4.648 1.00 0.00 H new ATOM 0 HA GLU A 4 2.014 7.016 -3.987 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.433 6.220 -2.349 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.580 7.628 -2.097 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.207 8.628 -4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.125 7.185 -4.589 1.00 0.00 H new ATOM 60 N GLN A 5 2.433 4.143 -2.973 1.00 0.00 N ATOM 61 CA GLN A 5 3.277 3.205 -2.224 1.00 0.00 C ATOM 62 C GLN A 5 4.412 2.627 -3.076 1.00 0.00 C ATOM 63 O GLN A 5 5.576 2.678 -2.678 1.00 0.00 O ATOM 64 CB GLN A 5 2.416 2.046 -1.673 1.00 0.00 C ATOM 65 CG GLN A 5 1.413 2.469 -0.596 1.00 0.00 C ATOM 66 CD GLN A 5 0.488 1.317 -0.210 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.697 1.306 -0.506 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.977 0.293 0.454 1.00 0.00 N ATOM 0 H GLN A 5 2.073 3.738 -3.837 1.00 0.00 H new ATOM 0 HA GLN A 5 3.728 3.767 -1.406 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.873 1.586 -2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.075 1.282 -1.260 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.950 2.817 0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.819 3.308 -0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.963 0.277 0.713 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.370 -0.486 0.710 1.00 0.00 H new ATOM 77 N CYS A 6 4.086 2.070 -4.246 1.00 0.00 N ATOM 78 CA CYS A 6 5.022 1.294 -5.069 1.00 0.00 C ATOM 79 C CYS A 6 5.708 2.102 -6.188 1.00 0.00 C ATOM 80 O CYS A 6 6.731 1.657 -6.709 1.00 0.00 O ATOM 81 CB CYS A 6 4.230 0.131 -5.675 1.00 0.00 C ATOM 82 SG CYS A 6 3.494 -1.039 -4.503 1.00 0.00 S ATOM 0 H CYS A 6 3.154 2.145 -4.654 1.00 0.00 H new ATOM 0 HA CYS A 6 5.835 0.957 -4.426 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.432 0.545 -6.291 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.892 -0.423 -6.341 1.00 0.00 H new ATOM 87 N CYS A 7 5.165 3.278 -6.542 1.00 0.00 N ATOM 88 CA CYS A 7 5.771 4.203 -7.506 1.00 0.00 C ATOM 89 C CYS A 7 6.503 5.361 -6.799 1.00 0.00 C ATOM 90 O CYS A 7 7.633 5.693 -7.165 1.00 0.00 O ATOM 91 CB CYS A 7 4.686 4.715 -8.460 1.00 0.00 C ATOM 92 SG CYS A 7 5.255 5.838 -9.764 1.00 0.00 S ATOM 0 H CYS A 7 4.281 3.615 -6.160 1.00 0.00 H new ATOM 0 HA CYS A 7 6.527 3.671 -8.083 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.205 3.856 -8.929 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.923 5.226 -7.873 1.00 0.00 H new ATOM 97 N THR A 8 5.909 5.948 -5.746 1.00 0.00 N ATOM 98 CA THR A 8 6.511 7.072 -4.991 1.00 0.00 C ATOM 99 C THR A 8 7.630 6.627 -4.041 1.00 0.00 C ATOM 100 O THR A 8 8.517 7.416 -3.705 1.00 0.00 O ATOM 101 CB THR A 8 5.451 7.800 -4.155 1.00 0.00 C ATOM 102 OG1 THR A 8 4.779 6.864 -3.341 1.00 0.00 O ATOM 103 CG2 THR A 8 4.400 8.512 -5.007 1.00 0.00 C ATOM 0 H THR A 8 4.997 5.660 -5.390 1.00 0.00 H new ATOM 0 HA THR A 8 6.935 7.734 -5.746 1.00 0.00 H new ATOM 0 HB THR A 8 5.979 8.551 -3.568 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.101 7.325 -2.804 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.679 9.008 -4.357 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.887 9.253 -5.641 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.884 7.783 -5.632 1.00 0.00 H new ATOM 111 N SER A 9 7.603 5.360 -3.622 1.00 0.00 N ATOM 112 CA SER A 9 8.544 4.712 -2.708 1.00 0.00 C ATOM 113 C SER A 9 8.718 3.230 -3.093 1.00 0.00 C ATOM 114 O SER A 9 8.298 2.805 -4.175 1.00 0.00 O ATOM 115 CB SER A 9 8.014 4.875 -1.275 1.00 0.00 C ATOM 116 OG SER A 9 9.027 4.586 -0.323 1.00 0.00 O ATOM 0 H SER A 9 6.875 4.718 -3.933 1.00 0.00 H new ATOM 0 HA SER A 9 9.528 5.176 -2.773 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.653 5.893 -1.130 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.164 4.211 -1.120 1.00 0.00 H new ATOM 0 HG SER A 9 8.667 4.698 0.582 1.00 0.00 H new ATOM 122 N ILE A 10 9.339 2.434 -2.222 1.00 0.00 N ATOM 123 CA ILE A 10 9.418 0.974 -2.345 1.00 0.00 C ATOM 124 C ILE A 10 8.280 0.304 -1.554 1.00 0.00 C ATOM 125 O ILE A 10 7.928 0.741 -0.456 1.00 0.00 O ATOM 126 CB ILE A 10 10.808 0.455 -1.921 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.986 1.193 -2.601 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.900 -1.058 -2.194 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.964 1.193 -4.134 1.00 0.00 C ATOM 0 H ILE A 10 9.812 2.792 -1.392 1.00 0.00 H new ATOM 0 HA ILE A 10 9.289 0.705 -3.393 1.00 0.00 H new ATOM 0 HB ILE A 10 10.904 0.657 -0.854 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.994 2.226 -2.255 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.919 0.738 -2.268 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.882 -1.423 -1.894 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.130 -1.578 -1.624 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.753 -1.245 -3.258 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.831 1.735 -4.510 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.992 0.166 -4.498 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.053 1.678 -4.485 1.00 0.00 H new ATOM 141 N CYS A 11 7.733 -0.784 -2.102 1.00 0.00 N ATOM 142 CA CYS A 11 6.703 -1.615 -1.475 1.00 0.00 C ATOM 143 C CYS A 11 7.049 -3.114 -1.554 1.00 0.00 C ATOM 144 O CYS A 11 7.885 -3.530 -2.362 1.00 0.00 O ATOM 145 CB CYS A 11 5.356 -1.284 -2.134 1.00 0.00 C ATOM 146 SG CYS A 11 5.097 -2.033 -3.757 1.00 0.00 S ATOM 0 H CYS A 11 8.004 -1.122 -3.025 1.00 0.00 H new ATOM 0 HA CYS A 11 6.643 -1.392 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.554 -1.606 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.273 -0.202 -2.232 1.00 0.00 H new ATOM 151 N SER A 12 6.406 -3.932 -0.715 1.00 0.00 N ATOM 152 CA SER A 12 6.539 -5.398 -0.697 1.00 0.00 C ATOM 153 C SER A 12 5.368 -6.094 -1.387 1.00 0.00 C ATOM 154 O SER A 12 4.288 -5.528 -1.555 1.00 0.00 O ATOM 155 CB SER A 12 6.699 -5.884 0.747 1.00 0.00 C ATOM 156 OG SER A 12 5.464 -5.795 1.439 1.00 0.00 O ATOM 0 H SER A 12 5.759 -3.585 -0.007 1.00 0.00 H new ATOM 0 HA SER A 12 7.431 -5.662 -1.264 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.053 -6.915 0.753 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.453 -5.285 1.258 1.00 0.00 H new ATOM 0 HG SER A 12 5.581 -6.110 2.359 1.00 0.00 H new ATOM 162 N LEU A 13 5.554 -7.373 -1.716 1.00 0.00 N ATOM 163 CA LEU A 13 4.502 -8.273 -2.187 1.00 0.00 C ATOM 164 C LEU A 13 3.278 -8.348 -1.255 1.00 0.00 C ATOM 165 O LEU A 13 2.174 -8.587 -1.734 1.00 0.00 O ATOM 166 CB LEU A 13 5.124 -9.659 -2.428 1.00 0.00 C ATOM 167 CG LEU A 13 5.408 -10.519 -1.171 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.890 -11.894 -1.606 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.502 -9.945 -0.265 1.00 0.00 C ATOM 0 H LEU A 13 6.467 -7.824 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 13 4.104 -7.869 -3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.459 -10.222 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.062 -9.523 -2.967 1.00 0.00 H new ATOM 0 HG LEU A 13 4.472 -10.547 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.092 -12.504 -0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.122 -12.374 -2.212 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.803 -11.791 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.645 -10.601 0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.435 -9.870 -0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.206 -8.955 0.081 1.00 0.00 H new ATOM 181 N TYR A 14 3.435 -8.085 0.046 1.00 0.00 N ATOM 182 CA TYR A 14 2.319 -8.014 0.996 1.00 0.00 C ATOM 183 C TYR A 14 1.501 -6.723 0.816 1.00 0.00 C ATOM 184 O TYR A 14 0.282 -6.731 0.997 1.00 0.00 O ATOM 185 CB TYR A 14 2.859 -8.145 2.429 1.00 0.00 C ATOM 186 CG TYR A 14 3.734 -9.365 2.662 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.228 -10.659 2.419 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.064 -9.211 3.099 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.044 -11.790 2.601 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.881 -10.342 3.294 1.00 0.00 C ATOM 191 CZ TYR A 14 5.378 -11.637 3.043 1.00 0.00 C ATOM 192 OH TYR A 14 6.177 -12.722 3.229 1.00 0.00 O ATOM 0 H TYR A 14 4.345 -7.914 0.473 1.00 0.00 H new ATOM 0 HA TYR A 14 1.638 -8.842 0.799 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.433 -7.250 2.671 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.017 -8.180 3.120 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.206 -10.782 2.091 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.459 -8.223 3.285 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.651 -12.776 2.403 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.897 -10.218 3.637 1.00 0.00 H new ATOM 0 HH TYR A 14 7.061 -12.429 3.534 1.00 0.00 H new ATOM 202 N GLN A 15 2.149 -5.633 0.385 1.00 0.00 N ATOM 203 CA GLN A 15 1.473 -4.406 -0.044 1.00 0.00 C ATOM 204 C GLN A 15 0.801 -4.575 -1.418 1.00 0.00 C ATOM 205 O GLN A 15 -0.203 -3.918 -1.681 1.00 0.00 O ATOM 206 CB GLN A 15 2.433 -3.206 -0.054 1.00 0.00 C ATOM 207 CG GLN A 15 3.125 -3.011 1.306 1.00 0.00 C ATOM 208 CD GLN A 15 3.882 -1.693 1.444 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.656 -0.705 0.758 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.819 -1.628 2.364 1.00 0.00 N ATOM 0 H GLN A 15 3.166 -5.580 0.324 1.00 0.00 H new ATOM 0 HA GLN A 15 0.690 -4.205 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.187 -3.352 -0.827 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.881 -2.302 -0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.374 -3.069 2.094 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.821 -3.834 1.468 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.021 -2.442 2.945 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.344 -0.764 2.497 1.00 0.00 H new ATOM 219 N LEU A 16 1.296 -5.484 -2.269 1.00 0.00 N ATOM 220 CA LEU A 16 0.648 -5.852 -3.537 1.00 0.00 C ATOM 221 C LEU A 16 -0.586 -6.752 -3.301 1.00 0.00 C ATOM 222 O LEU A 16 -1.653 -6.484 -3.854 1.00 0.00 O ATOM 223 CB LEU A 16 1.667 -6.527 -4.493 1.00 0.00 C ATOM 224 CG LEU A 16 2.925 -5.715 -4.866 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.788 -6.454 -5.888 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.604 -4.346 -5.446 1.00 0.00 C ATOM 0 H LEU A 16 2.165 -5.989 -2.096 1.00 0.00 H new ATOM 0 HA LEU A 16 0.292 -4.938 -4.012 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.991 -7.462 -4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.146 -6.786 -5.415 1.00 0.00 H new ATOM 0 HG LEU A 16 3.462 -5.587 -3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.665 -5.852 -6.127 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.106 -7.410 -5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.209 -6.628 -6.795 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.531 -3.826 -5.687 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.009 -4.465 -6.351 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.042 -3.764 -4.716 1.00 0.00 H new ATOM 238 N GLU A 17 -0.492 -7.759 -2.423 1.00 0.00 N ATOM 239 CA GLU A 17 -1.634 -8.619 -2.053 1.00 0.00 C ATOM 240 C GLU A 17 -2.772 -7.862 -1.353 1.00 0.00 C ATOM 241 O GLU A 17 -3.918 -8.320 -1.383 1.00 0.00 O ATOM 242 CB GLU A 17 -1.201 -9.806 -1.165 1.00 0.00 C ATOM 243 CG GLU A 17 -0.494 -10.911 -1.959 1.00 0.00 C ATOM 244 CD GLU A 17 -0.537 -12.268 -1.236 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.072 -12.414 -0.147 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.177 -13.205 -1.775 1.00 0.00 O ATOM 0 H GLU A 17 0.376 -8.004 -1.947 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.015 -8.993 -3.003 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.535 -9.444 -0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.078 -10.224 -0.671 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.963 -11.009 -2.938 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.544 -10.625 -2.130 1.00 0.00 H new ATOM 253 N ASN A 18 -2.509 -6.669 -0.805 1.00 0.00 N ATOM 254 CA ASN A 18 -3.535 -5.777 -0.257 1.00 0.00 C ATOM 255 C ASN A 18 -4.593 -5.356 -1.305 1.00 0.00 C ATOM 256 O ASN A 18 -5.698 -4.957 -0.928 1.00 0.00 O ATOM 257 CB ASN A 18 -2.833 -4.554 0.355 1.00 0.00 C ATOM 258 CG ASN A 18 -3.751 -3.732 1.243 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.204 -2.654 0.890 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.051 -4.209 2.433 1.00 0.00 N ATOM 0 H ASN A 18 -1.564 -6.292 -0.729 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.091 -6.316 0.510 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.974 -4.887 0.938 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.449 -3.923 -0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.660 -3.679 3.056 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.675 -5.109 2.731 1.00 0.00 H new ATOM 267 N TYR A 19 -4.284 -5.489 -2.604 1.00 0.00 N ATOM 268 CA TYR A 19 -5.181 -5.166 -3.722 1.00 0.00 C ATOM 269 C TYR A 19 -5.692 -6.413 -4.468 1.00 0.00 C ATOM 270 O TYR A 19 -6.267 -6.286 -5.546 1.00 0.00 O ATOM 271 CB TYR A 19 -4.480 -4.171 -4.659 1.00 0.00 C ATOM 272 CG TYR A 19 -4.069 -2.880 -3.979 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.857 -2.813 -3.265 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.907 -1.752 -4.040 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.491 -1.637 -2.590 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.539 -0.565 -3.382 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.344 -0.506 -2.632 1.00 0.00 C ATOM 278 OH TYR A 19 -3.026 0.656 -2.001 1.00 0.00 O ATOM 0 H TYR A 19 -3.376 -5.835 -2.914 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.078 -4.700 -3.315 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.595 -4.646 -5.083 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.145 -3.938 -5.490 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.204 -3.673 -3.236 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.834 -1.798 -4.593 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.562 -1.595 -2.041 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.174 0.306 -3.451 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.150 0.566 -1.571 1.00 0.00 H new ATOM 288 N CYS A 20 -5.467 -7.613 -3.925 1.00 0.00 N ATOM 289 CA CYS A 20 -5.800 -8.904 -4.531 1.00 0.00 C ATOM 290 C CYS A 20 -6.993 -9.592 -3.831 1.00 0.00 C ATOM 291 O CYS A 20 -7.223 -9.393 -2.632 1.00 0.00 O ATOM 292 CB CYS A 20 -4.536 -9.771 -4.499 1.00 0.00 C ATOM 293 SG CYS A 20 -4.659 -11.403 -5.279 1.00 0.00 S ATOM 0 H CYS A 20 -5.028 -7.715 -3.010 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.124 -8.754 -5.561 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.731 -9.220 -4.985 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.244 -9.911 -3.458 1.00 0.00 H new ATOM 298 N ASN A 21 -7.714 -10.440 -4.576 1.00 0.00 N ATOM 299 CA ASN A 21 -8.827 -11.298 -4.129 1.00 0.00 C ATOM 300 C ASN A 21 -9.968 -10.520 -3.425 1.00 0.00 C ATOM 301 O ASN A 21 -10.595 -9.668 -4.096 1.00 0.00 O ATOM 302 CB ASN A 21 -8.239 -12.502 -3.340 1.00 0.00 C ATOM 303 CG ASN A 21 -9.175 -13.701 -3.235 1.00 0.00 C ATOM 304 OD1 ASN A 21 -8.927 -14.770 -3.778 1.00 0.00 O ATOM 305 ND2 ASN A 21 -10.272 -13.560 -2.532 1.00 0.00 N ATOM 306 OXT ASN A 21 -10.275 -10.788 -2.238 1.00 0.00 O ATOM 0 H ASN A 21 -7.526 -10.555 -5.572 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.349 -11.705 -4.995 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.314 -12.819 -3.821 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.978 -12.170 -2.335 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.921 -14.341 -2.437 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.477 -12.669 -2.080 1.00 0.00 H new ATOM 314 N PHE B 1 8.074 -11.416 -8.135 1.00 0.00 N ATOM 315 CA PHE B 1 7.648 -10.050 -7.723 1.00 0.00 C ATOM 316 C PHE B 1 8.827 -9.076 -7.763 1.00 0.00 C ATOM 317 O PHE B 1 9.987 -9.492 -7.770 1.00 0.00 O ATOM 318 CB PHE B 1 6.952 -10.031 -6.345 1.00 0.00 C ATOM 319 CG PHE B 1 7.518 -11.009 -5.338 1.00 0.00 C ATOM 320 CD1 PHE B 1 8.699 -10.713 -4.631 1.00 0.00 C ATOM 321 CD2 PHE B 1 6.893 -12.257 -5.172 1.00 0.00 C ATOM 322 CE1 PHE B 1 9.272 -11.685 -3.789 1.00 0.00 C ATOM 323 CE2 PHE B 1 7.464 -13.227 -4.332 1.00 0.00 C ATOM 324 CZ PHE B 1 8.665 -12.945 -3.651 1.00 0.00 C ATOM 0 H1 PHE B 1 7.455 -11.758 -8.897 1.00 0.00 H new ATOM 0 H2 PHE B 1 9.057 -11.386 -8.475 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.009 -12.060 -7.321 1.00 0.00 H new ATOM 0 HA PHE B 1 6.903 -9.720 -8.448 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.021 -9.025 -5.932 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.893 -10.247 -6.485 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.164 -9.744 -4.734 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.971 -12.471 -5.692 1.00 0.00 H new ATOM 0 HE1 PHE B 1 10.180 -11.462 -3.248 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.984 -14.186 -4.208 1.00 0.00 H new ATOM 0 HZ PHE B 1 9.119 -13.697 -3.023 1.00 0.00 H new ATOM 336 N VAL B 2 8.526 -7.774 -7.799 1.00 0.00 N ATOM 337 CA VAL B 2 9.499 -6.674 -7.921 1.00 0.00 C ATOM 338 C VAL B 2 9.189 -5.530 -6.953 1.00 0.00 C ATOM 339 O VAL B 2 8.035 -5.259 -6.625 1.00 0.00 O ATOM 340 CB VAL B 2 9.590 -6.149 -9.375 1.00 0.00 C ATOM 341 CG1 VAL B 2 10.428 -7.085 -10.254 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.220 -5.957 -10.038 1.00 0.00 C ATOM 0 H VAL B 2 7.564 -7.441 -7.742 1.00 0.00 H new ATOM 0 HA VAL B 2 10.471 -7.085 -7.651 1.00 0.00 H new ATOM 0 HB VAL B 2 10.070 -5.173 -9.296 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.473 -6.689 -11.268 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.437 -7.158 -9.848 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.971 -8.074 -10.271 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.356 -5.588 -11.054 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.693 -6.910 -10.066 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.636 -5.236 -9.465 1.00 0.00 H new ATOM 352 N ASN B 3 10.253 -4.867 -6.503 1.00 0.00 N ATOM 353 CA ASN B 3 10.276 -3.870 -5.424 1.00 0.00 C ATOM 354 C ASN B 3 11.236 -2.702 -5.756 1.00 0.00 C ATOM 355 O ASN B 3 12.165 -2.397 -5.004 1.00 0.00 O ATOM 356 CB ASN B 3 10.604 -4.618 -4.112 1.00 0.00 C ATOM 357 CG ASN B 3 11.845 -5.509 -4.166 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.701 -5.436 -5.040 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.957 -6.445 -3.256 1.00 0.00 N ATOM 0 H ASN B 3 11.179 -5.017 -6.903 1.00 0.00 H new ATOM 0 HA ASN B 3 9.307 -3.386 -5.305 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.737 -3.884 -3.317 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.746 -5.232 -3.838 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.744 -7.093 -3.285 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.257 -6.526 -2.519 1.00 0.00 H new ATOM 366 N GLN B 4 11.035 -2.079 -6.927 1.00 0.00 N ATOM 367 CA GLN B 4 11.959 -1.098 -7.527 1.00 0.00 C ATOM 368 C GLN B 4 11.249 0.032 -8.318 1.00 0.00 C ATOM 369 O GLN B 4 11.437 0.166 -9.528 1.00 0.00 O ATOM 370 CB GLN B 4 13.017 -1.852 -8.362 1.00 0.00 C ATOM 371 CG GLN B 4 12.435 -2.847 -9.386 1.00 0.00 C ATOM 372 CD GLN B 4 13.505 -3.390 -10.329 1.00 0.00 C ATOM 373 OE1 GLN B 4 14.026 -4.487 -10.160 1.00 0.00 O ATOM 374 NE2 GLN B 4 13.877 -2.647 -11.352 1.00 0.00 N ATOM 0 H GLN B 4 10.207 -2.246 -7.498 1.00 0.00 H new ATOM 0 HA GLN B 4 12.460 -0.565 -6.719 1.00 0.00 H new ATOM 0 HB2 GLN B 4 13.630 -1.123 -8.891 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.678 -2.393 -7.685 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.963 -3.676 -8.858 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.656 -2.354 -9.967 1.00 0.00 H new ATOM 0 HE21 GLN B 4 13.449 -1.733 -11.501 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.593 -2.986 -11.995 1.00 0.00 H new ATOM 383 N HIS B 5 10.426 0.845 -7.640 1.00 0.00 N ATOM 384 CA HIS B 5 9.691 1.993 -8.215 1.00 0.00 C ATOM 385 C HIS B 5 8.871 1.637 -9.478 1.00 0.00 C ATOM 386 O HIS B 5 9.082 2.175 -10.567 1.00 0.00 O ATOM 387 CB HIS B 5 10.626 3.203 -8.410 1.00 0.00 C ATOM 388 CG HIS B 5 11.035 3.876 -7.125 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.300 4.811 -6.434 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.237 3.753 -6.478 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.027 5.228 -5.387 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.223 4.609 -5.369 1.00 0.00 N ATOM 0 H HIS B 5 10.244 0.722 -6.644 1.00 0.00 H new ATOM 0 HA HIS B 5 8.936 2.284 -7.485 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.522 2.875 -8.938 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.129 3.934 -9.049 1.00 0.00 H new ATOM 0 HD1 HIS B 5 9.363 5.132 -6.676 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.052 3.109 -6.772 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.700 5.957 -4.661 1.00 0.00 H new ATOM 400 N LEU B 6 7.923 0.702 -9.337 1.00 0.00 N ATOM 401 CA LEU B 6 7.010 0.280 -10.405 1.00 0.00 C ATOM 402 C LEU B 6 5.851 1.281 -10.512 1.00 0.00 C ATOM 403 O LEU B 6 5.216 1.612 -9.511 1.00 0.00 O ATOM 404 CB LEU B 6 6.478 -1.147 -10.159 1.00 0.00 C ATOM 405 CG LEU B 6 7.497 -2.302 -10.066 1.00 0.00 C ATOM 406 CD1 LEU B 6 8.640 -2.201 -11.080 1.00 0.00 C ATOM 407 CD2 LEU B 6 8.098 -2.438 -8.667 1.00 0.00 C ATOM 0 H LEU B 6 7.767 0.208 -8.459 1.00 0.00 H new ATOM 0 HA LEU B 6 7.560 0.263 -11.346 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.906 -1.133 -9.231 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.779 -1.384 -10.961 1.00 0.00 H new ATOM 0 HG LEU B 6 6.910 -3.190 -10.302 1.00 0.00 H new ATOM 0 HD11 LEU B 6 9.315 -3.047 -10.953 1.00 0.00 H new ATOM 0 HD12 LEU B 6 8.232 -2.211 -12.091 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.188 -1.273 -10.919 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.808 -3.265 -8.655 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.612 -1.514 -8.400 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.303 -2.632 -7.947 1.00 0.00 H new ATOM 419 N CYS B 7 5.554 1.738 -11.729 1.00 0.00 N ATOM 420 CA CYS B 7 4.523 2.741 -12.010 1.00 0.00 C ATOM 421 C CYS B 7 3.682 2.346 -13.235 1.00 0.00 C ATOM 422 O CYS B 7 4.207 1.765 -14.190 1.00 0.00 O ATOM 423 CB CYS B 7 5.216 4.093 -12.256 1.00 0.00 C ATOM 424 SG CYS B 7 6.386 4.679 -10.991 1.00 0.00 S ATOM 0 H CYS B 7 6.035 1.414 -12.568 1.00 0.00 H new ATOM 0 HA CYS B 7 3.847 2.811 -11.158 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.750 4.030 -13.204 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.442 4.851 -12.375 1.00 0.00 H new ATOM 429 N GLY B 8 2.385 2.680 -13.232 1.00 0.00 N ATOM 430 CA GLY B 8 1.482 2.415 -14.357 1.00 0.00 C ATOM 431 C GLY B 8 1.411 0.928 -14.716 1.00 0.00 C ATOM 432 O GLY B 8 1.225 0.074 -13.844 1.00 0.00 O ATOM 0 H GLY B 8 1.932 3.144 -12.445 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.483 2.773 -14.109 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.816 2.980 -15.227 1.00 0.00 H new ATOM 436 N SER B 9 1.618 0.607 -15.997 1.00 0.00 N ATOM 437 CA SER B 9 1.631 -0.769 -16.523 1.00 0.00 C ATOM 438 C SER B 9 2.602 -1.703 -15.783 1.00 0.00 C ATOM 439 O SER B 9 2.324 -2.894 -15.662 1.00 0.00 O ATOM 440 CB SER B 9 2.011 -0.752 -18.008 1.00 0.00 C ATOM 441 OG SER B 9 1.146 0.110 -18.733 1.00 0.00 O ATOM 0 H SER B 9 1.785 1.310 -16.717 1.00 0.00 H new ATOM 0 HA SER B 9 0.624 -1.159 -16.372 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.043 -0.421 -18.122 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.954 -1.761 -18.416 1.00 0.00 H new ATOM 0 HG SER B 9 1.403 0.111 -19.679 1.00 0.00 H new ATOM 447 N HIS B 10 3.707 -1.183 -15.237 1.00 0.00 N ATOM 448 CA HIS B 10 4.685 -1.966 -14.467 1.00 0.00 C ATOM 449 C HIS B 10 4.155 -2.380 -13.084 1.00 0.00 C ATOM 450 O HIS B 10 4.483 -3.452 -12.574 1.00 0.00 O ATOM 451 CB HIS B 10 5.974 -1.148 -14.292 1.00 0.00 C ATOM 452 CG HIS B 10 6.495 -0.580 -15.581 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.285 0.695 -16.055 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.184 -1.269 -16.538 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.844 0.778 -17.272 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.405 -0.400 -17.617 1.00 0.00 N ATOM 0 H HIS B 10 3.952 -0.196 -15.317 1.00 0.00 H new ATOM 0 HA HIS B 10 4.881 -2.879 -15.029 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.787 -0.333 -13.593 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.741 -1.781 -13.846 1.00 0.00 H new ATOM 0 HD1 HIS B 10 5.792 1.444 -15.568 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.502 -2.299 -16.475 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.845 1.664 -17.889 1.00 0.00 H new ATOM 464 N LEU B 11 3.316 -1.539 -12.478 1.00 0.00 N ATOM 465 CA LEU B 11 2.671 -1.809 -11.196 1.00 0.00 C ATOM 466 C LEU B 11 1.457 -2.737 -11.372 1.00 0.00 C ATOM 467 O LEU B 11 1.226 -3.613 -10.542 1.00 0.00 O ATOM 468 CB LEU B 11 2.354 -0.451 -10.547 1.00 0.00 C ATOM 469 CG LEU B 11 1.799 -0.497 -9.113 1.00 0.00 C ATOM 470 CD1 LEU B 11 2.588 -1.419 -8.185 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.815 0.920 -8.531 1.00 0.00 C ATOM 0 H LEU B 11 3.062 -0.634 -12.874 1.00 0.00 H new ATOM 0 HA LEU B 11 3.326 -2.359 -10.521 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.265 0.148 -10.543 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.633 0.070 -11.177 1.00 0.00 H new ATOM 0 HG LEU B 11 0.787 -0.897 -9.176 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.142 -1.403 -7.191 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.565 -2.436 -8.577 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.621 -1.077 -8.124 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.423 0.900 -7.514 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.838 1.297 -8.519 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.195 1.573 -9.146 1.00 0.00 H new ATOM 483 N VAL B 12 0.751 -2.629 -12.501 1.00 0.00 N ATOM 484 CA VAL B 12 -0.290 -3.586 -12.919 1.00 0.00 C ATOM 485 C VAL B 12 0.328 -4.964 -13.202 1.00 0.00 C ATOM 486 O VAL B 12 -0.195 -5.982 -12.744 1.00 0.00 O ATOM 487 CB VAL B 12 -1.047 -3.051 -14.155 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.062 -4.053 -14.718 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.815 -1.775 -13.795 1.00 0.00 C ATOM 0 H VAL B 12 0.885 -1.865 -13.163 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.007 -3.700 -12.106 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.285 -2.862 -14.911 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.560 -3.618 -15.584 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.546 -4.965 -15.017 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.803 -4.289 -13.954 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.344 -1.408 -14.675 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.533 -1.993 -13.005 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.115 -1.014 -13.449 1.00 0.00 H new ATOM 499 N GLU B 13 1.481 -5.007 -13.881 1.00 0.00 N ATOM 500 CA GLU B 13 2.270 -6.230 -14.094 1.00 0.00 C ATOM 501 C GLU B 13 2.717 -6.862 -12.763 1.00 0.00 C ATOM 502 O GLU B 13 2.569 -8.071 -12.580 1.00 0.00 O ATOM 503 CB GLU B 13 3.492 -5.905 -14.978 1.00 0.00 C ATOM 504 CG GLU B 13 4.381 -7.120 -15.290 1.00 0.00 C ATOM 505 CD GLU B 13 3.658 -8.231 -16.087 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.810 -7.923 -16.959 1.00 0.00 O ATOM 507 OE2 GLU B 13 3.968 -9.428 -15.867 1.00 0.00 O ATOM 0 H GLU B 13 1.900 -4.180 -14.306 1.00 0.00 H new ATOM 0 HA GLU B 13 1.638 -6.961 -14.599 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.144 -5.472 -15.916 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.095 -5.145 -14.481 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.251 -6.787 -15.856 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.751 -7.539 -14.354 1.00 0.00 H new ATOM 514 N ALA B 14 3.201 -6.060 -11.807 1.00 0.00 N ATOM 515 CA ALA B 14 3.600 -6.550 -10.487 1.00 0.00 C ATOM 516 C ALA B 14 2.410 -7.122 -9.701 1.00 0.00 C ATOM 517 O ALA B 14 2.543 -8.169 -9.061 1.00 0.00 O ATOM 518 CB ALA B 14 4.275 -5.406 -9.725 1.00 0.00 C ATOM 0 H ALA B 14 3.326 -5.055 -11.929 1.00 0.00 H new ATOM 0 HA ALA B 14 4.303 -7.373 -10.611 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.579 -5.755 -8.738 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.153 -5.069 -10.277 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.575 -4.578 -9.617 1.00 0.00 H new ATOM 524 N LEU B 15 1.232 -6.488 -9.791 1.00 0.00 N ATOM 525 CA LEU B 15 0.018 -6.999 -9.158 1.00 0.00 C ATOM 526 C LEU B 15 -0.415 -8.332 -9.775 1.00 0.00 C ATOM 527 O LEU B 15 -0.679 -9.283 -9.045 1.00 0.00 O ATOM 528 CB LEU B 15 -1.128 -5.970 -9.250 1.00 0.00 C ATOM 529 CG LEU B 15 -1.891 -5.754 -7.931 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.306 -7.049 -7.229 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.022 -4.946 -6.979 1.00 0.00 C ATOM 0 H LEU B 15 1.099 -5.615 -10.301 1.00 0.00 H new ATOM 0 HA LEU B 15 0.247 -7.171 -8.106 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.718 -5.015 -9.580 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.833 -6.296 -10.015 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.809 -5.229 -8.193 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.838 -6.809 -6.308 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.958 -7.626 -7.885 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.418 -7.635 -6.993 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.557 -4.789 -6.042 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.097 -5.488 -6.782 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.789 -3.981 -7.429 1.00 0.00 H new ATOM 543 N TYR B 16 -0.429 -8.433 -11.104 1.00 0.00 N ATOM 544 CA TYR B 16 -0.750 -9.678 -11.808 1.00 0.00 C ATOM 545 C TYR B 16 0.218 -10.818 -11.448 1.00 0.00 C ATOM 546 O TYR B 16 -0.215 -11.954 -11.232 1.00 0.00 O ATOM 547 CB TYR B 16 -0.745 -9.405 -13.316 1.00 0.00 C ATOM 548 CG TYR B 16 -0.979 -10.646 -14.165 1.00 0.00 C ATOM 549 CD1 TYR B 16 -2.222 -11.315 -14.123 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.063 -11.154 -14.970 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.424 -12.482 -14.886 1.00 0.00 C ATOM 552 CE2 TYR B 16 -0.139 -12.322 -15.731 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.381 -12.989 -15.691 1.00 0.00 C ATOM 554 OH TYR B 16 -1.562 -14.123 -16.425 1.00 0.00 O ATOM 0 H TYR B 16 -0.218 -7.653 -11.726 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.740 -10.011 -11.495 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.515 -8.669 -13.545 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.212 -8.962 -13.593 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.020 -10.931 -13.504 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.016 -10.647 -15.003 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.377 -12.989 -14.855 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.660 -12.708 -16.347 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.741 -14.327 -16.920 1.00 0.00 H new ATOM 564 N LEU B 17 1.511 -10.516 -11.298 1.00 0.00 N ATOM 565 CA LEU B 17 2.555 -11.492 -10.975 1.00 0.00 C ATOM 566 C LEU B 17 2.440 -12.040 -9.537 1.00 0.00 C ATOM 567 O LEU B 17 2.788 -13.197 -9.290 1.00 0.00 O ATOM 568 CB LEU B 17 3.912 -10.821 -11.255 1.00 0.00 C ATOM 569 CG LEU B 17 5.158 -11.711 -11.081 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.132 -12.952 -11.974 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.403 -10.897 -11.438 1.00 0.00 C ATOM 0 H LEU B 17 1.868 -9.566 -11.400 1.00 0.00 H new ATOM 0 HA LEU B 17 2.443 -12.376 -11.602 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.902 -10.441 -12.276 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.011 -9.959 -10.595 1.00 0.00 H new ATOM 0 HG LEU B 17 5.171 -12.044 -10.043 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.035 -13.539 -11.807 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.257 -13.555 -11.733 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.086 -12.647 -13.019 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.291 -11.518 -11.318 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.333 -10.560 -12.472 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.474 -10.032 -10.778 1.00 0.00 H new ATOM 583 N VAL B 18 1.917 -11.245 -8.596 1.00 0.00 N ATOM 584 CA VAL B 18 1.613 -11.673 -7.214 1.00 0.00 C ATOM 585 C VAL B 18 0.230 -12.327 -7.088 1.00 0.00 C ATOM 586 O VAL B 18 0.069 -13.339 -6.399 1.00 0.00 O ATOM 587 CB VAL B 18 1.750 -10.465 -6.257 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.156 -10.704 -4.868 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.229 -10.128 -6.064 1.00 0.00 C ATOM 0 H VAL B 18 1.687 -10.267 -8.771 1.00 0.00 H new ATOM 0 HA VAL B 18 2.335 -12.440 -6.935 1.00 0.00 H new ATOM 0 HB VAL B 18 1.195 -9.654 -6.728 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.291 -9.812 -4.256 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.092 -10.923 -4.960 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.661 -11.547 -4.397 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.323 -9.277 -5.390 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.745 -10.988 -5.637 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.674 -9.879 -7.027 1.00 0.00 H new ATOM 599 N CYS B 19 -0.785 -11.758 -7.737 1.00 0.00 N ATOM 600 CA CYS B 19 -2.182 -12.133 -7.542 1.00 0.00 C ATOM 601 C CYS B 19 -2.618 -13.342 -8.388 1.00 0.00 C ATOM 602 O CYS B 19 -3.378 -14.186 -7.906 1.00 0.00 O ATOM 603 CB CYS B 19 -3.043 -10.891 -7.799 1.00 0.00 C ATOM 604 SG CYS B 19 -4.765 -11.033 -7.277 1.00 0.00 S ATOM 0 H CYS B 19 -0.657 -11.013 -8.422 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.317 -12.473 -6.515 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.592 -10.042 -7.284 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.020 -10.666 -8.865 1.00 0.00 H new ATOM 609 N GLY B 20 -2.123 -13.467 -9.624 1.00 0.00 N ATOM 610 CA GLY B 20 -2.518 -14.521 -10.561 1.00 0.00 C ATOM 611 C GLY B 20 -4.007 -14.472 -10.921 1.00 0.00 C ATOM 612 O GLY B 20 -4.586 -13.398 -11.096 1.00 0.00 O ATOM 0 H GLY B 20 -1.426 -12.828 -10.006 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.926 -14.431 -11.472 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.287 -15.493 -10.125 1.00 0.00 H new ATOM 616 N GLU B 21 -4.648 -15.639 -10.997 1.00 0.00 N ATOM 617 CA GLU B 21 -6.067 -15.789 -11.374 1.00 0.00 C ATOM 618 C GLU B 21 -7.071 -15.329 -10.289 1.00 0.00 C ATOM 619 O GLU B 21 -8.283 -15.351 -10.525 1.00 0.00 O ATOM 620 CB GLU B 21 -6.342 -17.247 -11.789 1.00 0.00 C ATOM 621 CG GLU B 21 -5.526 -17.691 -13.012 1.00 0.00 C ATOM 622 CD GLU B 21 -5.930 -19.111 -13.460 1.00 0.00 C ATOM 623 OE1 GLU B 21 -5.375 -20.103 -12.923 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.807 -19.250 -14.349 1.00 0.00 O ATOM 0 H GLU B 21 -4.192 -16.529 -10.795 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.232 -15.117 -12.217 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.116 -17.906 -10.951 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.404 -17.362 -12.007 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.681 -16.989 -13.832 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.463 -17.670 -12.772 1.00 0.00 H new ATOM 631 N ARG B 22 -6.588 -14.891 -9.114 1.00 0.00 N ATOM 632 CA ARG B 22 -7.426 -14.399 -7.999 1.00 0.00 C ATOM 633 C ARG B 22 -8.129 -13.062 -8.299 1.00 0.00 C ATOM 634 O ARG B 22 -9.173 -12.783 -7.709 1.00 0.00 O ATOM 635 CB ARG B 22 -6.575 -14.283 -6.725 1.00 0.00 C ATOM 636 CG ARG B 22 -6.052 -15.631 -6.203 1.00 0.00 C ATOM 637 CD ARG B 22 -5.260 -15.477 -4.893 1.00 0.00 C ATOM 638 NE ARG B 22 -3.924 -14.874 -5.089 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.117 -14.448 -4.129 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.445 -14.434 -2.871 1.00 0.00 N ATOM 641 NH2 ARG B 22 -1.914 -14.013 -4.363 1.00 0.00 N ATOM 0 H ARG B 22 -5.590 -14.867 -8.906 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.221 -15.131 -7.856 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.727 -13.628 -6.924 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.169 -13.808 -5.945 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.892 -16.307 -6.041 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.415 -16.090 -6.959 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.832 -14.860 -4.200 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.145 -16.456 -4.428 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.594 -14.778 -6.049 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.366 -14.763 -2.580 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.782 -14.094 -2.175 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.557 -13.990 -5.318 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.328 -13.695 -3.591 1.00 0.00 H new ATOM 655 N GLY B 23 -7.594 -12.267 -9.235 1.00 0.00 N ATOM 656 CA GLY B 23 -8.118 -10.954 -9.644 1.00 0.00 C ATOM 657 C GLY B 23 -7.807 -9.824 -8.648 1.00 0.00 C ATOM 658 O GLY B 23 -7.764 -10.037 -7.435 1.00 0.00 O ATOM 0 H GLY B 23 -6.753 -12.529 -9.748 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.701 -10.694 -10.617 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.198 -11.028 -9.770 1.00 0.00 H new ATOM 662 N PHE B 24 -7.563 -8.613 -9.157 1.00 0.00 N ATOM 663 CA PHE B 24 -7.079 -7.468 -8.375 1.00 0.00 C ATOM 664 C PHE B 24 -7.721 -6.124 -8.757 1.00 0.00 C ATOM 665 O PHE B 24 -8.278 -5.960 -9.845 1.00 0.00 O ATOM 666 CB PHE B 24 -5.544 -7.399 -8.464 1.00 0.00 C ATOM 667 CG PHE B 24 -4.962 -7.178 -9.846 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.630 -8.277 -10.660 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.712 -5.868 -10.301 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.070 -8.062 -11.930 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.151 -5.658 -11.570 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.824 -6.756 -12.384 1.00 0.00 C ATOM 0 H PHE B 24 -7.699 -8.395 -10.144 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.387 -7.639 -7.343 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.199 -6.594 -7.815 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.136 -8.328 -8.065 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.805 -9.283 -10.309 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.953 -5.024 -9.672 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.827 -8.905 -12.560 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.971 -4.653 -11.921 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.384 -6.596 -13.357 1.00 0.00 H new ATOM 682 N PHE B 25 -7.624 -5.151 -7.845 1.00 0.00 N ATOM 683 CA PHE B 25 -8.209 -3.806 -7.935 1.00 0.00 C ATOM 684 C PHE B 25 -7.134 -2.708 -7.799 1.00 0.00 C ATOM 685 O PHE B 25 -7.005 -2.037 -6.776 1.00 0.00 O ATOM 686 CB PHE B 25 -9.383 -3.674 -6.940 1.00 0.00 C ATOM 687 CG PHE B 25 -9.140 -4.142 -5.509 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.338 -5.495 -5.170 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.768 -3.227 -4.506 1.00 0.00 C ATOM 690 CE1 PHE B 25 -9.142 -5.936 -3.851 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.579 -3.664 -3.182 1.00 0.00 C ATOM 692 CZ PHE B 25 -8.763 -5.020 -2.855 1.00 0.00 C ATOM 0 H PHE B 25 -7.107 -5.287 -6.976 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.629 -3.658 -8.930 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.681 -2.626 -6.907 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.229 -4.234 -7.339 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.643 -6.199 -5.930 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.627 -2.185 -4.754 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.282 -6.978 -3.603 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.293 -2.958 -2.416 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.613 -5.356 -1.840 1.00 0.00 H new ATOM 702 N TYR B 26 -6.337 -2.529 -8.857 1.00 0.00 N ATOM 703 CA TYR B 26 -5.323 -1.469 -8.971 1.00 0.00 C ATOM 704 C TYR B 26 -5.940 -0.056 -8.906 1.00 0.00 C ATOM 705 O TYR B 26 -7.076 0.161 -9.341 1.00 0.00 O ATOM 706 CB TYR B 26 -4.547 -1.700 -10.283 1.00 0.00 C ATOM 707 CG TYR B 26 -3.657 -0.553 -10.731 1.00 0.00 C ATOM 708 CD1 TYR B 26 -2.323 -0.471 -10.291 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.177 0.435 -11.596 1.00 0.00 C ATOM 710 CE1 TYR B 26 -1.514 0.604 -10.705 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.361 1.507 -12.013 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.027 1.592 -11.568 1.00 0.00 C ATOM 713 OH TYR B 26 -1.226 2.619 -11.965 1.00 0.00 O ATOM 0 H TYR B 26 -6.378 -3.131 -9.680 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.642 -1.522 -8.121 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.930 -2.591 -10.167 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.265 -1.910 -11.076 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -1.921 -1.231 -9.637 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.199 0.370 -11.938 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.493 0.672 -10.359 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.759 2.263 -12.674 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.728 3.215 -12.559 1.00 0.00 H new