USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 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= 0.974 K(o=1.2,f=0.4) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0.208 USER MOD Single : A 1 GLY N :NH3+ -145:sc= 1.22 (180deg=0.761) USER MOD Single : A 8 THR OG1 : rot 180:sc=-0.00456 USER MOD Single : A 9 SER OG : rot -18:sc= 0.794 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 18 ASN : amide:sc= 0.557 K(o=0.56,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.597 X(o=-0.6,f=-0.12) USER MOD Single : B 1 PHE N :NH3+ -111:sc= 0.053 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.523 K(o=0.52,f=-0.0079) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.786 K(o=0.79,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) 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 -4.530 4.740 -2.028 1.00 0.00 N ATOM 2 CA GLY A 1 -4.474 3.710 -3.094 1.00 0.00 C ATOM 3 C GLY A 1 -3.083 3.107 -3.241 1.00 0.00 C ATOM 4 O GLY A 1 -2.130 3.537 -2.593 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.455 4.700 -1.555 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.777 4.561 -1.333 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.397 5.682 -2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.189 2.919 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.777 4.154 -4.042 1.00 0.00 H new ATOM 10 N ILE A 2 -2.950 2.082 -4.089 1.00 0.00 N ATOM 11 CA ILE A 2 -1.713 1.289 -4.253 1.00 0.00 C ATOM 12 C ILE A 2 -0.573 2.073 -4.920 1.00 0.00 C ATOM 13 O ILE A 2 0.580 1.967 -4.505 1.00 0.00 O ATOM 14 CB ILE A 2 -2.031 -0.037 -4.997 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.799 -0.952 -5.164 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.649 0.202 -6.390 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.154 -1.472 -3.881 1.00 0.00 C ATOM 0 H ILE A 2 -3.709 1.769 -4.695 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.341 1.049 -3.257 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.756 -0.538 -4.356 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.091 -1.810 -5.770 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.043 -0.406 -5.728 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.852 -0.757 -6.867 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.580 0.759 -6.284 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.952 0.773 -7.004 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.699 -2.102 -4.132 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.182 -0.630 -3.276 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.882 -2.056 -3.318 1.00 0.00 H new ATOM 29 N VAL A 3 -0.878 2.907 -5.919 1.00 0.00 N ATOM 30 CA VAL A 3 0.135 3.684 -6.662 1.00 0.00 C ATOM 31 C VAL A 3 0.758 4.788 -5.800 1.00 0.00 C ATOM 32 O VAL A 3 1.959 5.040 -5.887 1.00 0.00 O ATOM 33 CB VAL A 3 -0.473 4.204 -7.976 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.540 5.286 -7.775 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.602 4.739 -8.931 1.00 0.00 C ATOM 0 H VAL A 3 -1.833 3.067 -6.240 1.00 0.00 H new ATOM 0 HA VAL A 3 0.966 3.028 -6.922 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.959 3.333 -8.417 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.923 5.604 -8.745 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.357 4.884 -7.176 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.100 6.140 -7.261 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.130 5.096 -9.846 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.136 5.560 -8.454 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.304 3.941 -9.172 1.00 0.00 H new ATOM 45 N GLU A 4 -0.013 5.349 -4.864 1.00 0.00 N ATOM 46 CA GLU A 4 0.442 6.328 -3.860 1.00 0.00 C ATOM 47 C GLU A 4 1.404 5.721 -2.815 1.00 0.00 C ATOM 48 O GLU A 4 1.982 6.443 -2.001 1.00 0.00 O ATOM 49 CB GLU A 4 -0.779 6.939 -3.147 1.00 0.00 C ATOM 50 CG GLU A 4 -1.744 7.670 -4.090 1.00 0.00 C ATOM 51 CD GLU A 4 -2.976 8.165 -3.312 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.807 7.307 -2.922 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.118 9.390 -3.088 1.00 0.00 O ATOM 0 H GLU A 4 -1.005 5.130 -4.777 1.00 0.00 H new ATOM 0 HA GLU A 4 1.000 7.097 -4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.321 6.147 -2.630 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.432 7.637 -2.385 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.237 8.514 -4.558 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.056 7.001 -4.892 1.00 0.00 H new ATOM 60 N GLN A 5 1.584 4.395 -2.837 1.00 0.00 N ATOM 61 CA GLN A 5 2.592 3.655 -2.079 1.00 0.00 C ATOM 62 C GLN A 5 3.723 3.186 -3.008 1.00 0.00 C ATOM 63 O GLN A 5 4.881 3.561 -2.813 1.00 0.00 O ATOM 64 CB GLN A 5 1.920 2.474 -1.354 1.00 0.00 C ATOM 65 CG GLN A 5 0.980 2.927 -0.229 1.00 0.00 C ATOM 66 CD GLN A 5 0.000 1.820 0.152 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.230 1.010 1.041 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.125 1.741 -0.530 1.00 0.00 N ATOM 0 H GLN A 5 1.003 3.784 -3.411 1.00 0.00 H new ATOM 0 HA GLN A 5 3.040 4.306 -1.329 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.357 1.883 -2.076 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.689 1.823 -0.939 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.566 3.214 0.644 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.428 3.811 -0.547 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.320 2.414 -1.271 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.800 1.007 -0.316 1.00 0.00 H new ATOM 77 N CYS A 6 3.402 2.409 -4.048 1.00 0.00 N ATOM 78 CA CYS A 6 4.410 1.727 -4.868 1.00 0.00 C ATOM 79 C CYS A 6 5.164 2.625 -5.869 1.00 0.00 C ATOM 80 O CYS A 6 6.299 2.300 -6.218 1.00 0.00 O ATOM 81 CB CYS A 6 3.758 0.535 -5.581 1.00 0.00 C ATOM 82 SG CYS A 6 4.513 -1.054 -5.154 1.00 0.00 S ATOM 0 H CYS A 6 2.442 2.235 -4.344 1.00 0.00 H new ATOM 0 HA CYS A 6 5.184 1.391 -4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.698 0.505 -5.329 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.826 0.684 -6.659 1.00 0.00 H new ATOM 87 N CYS A 7 4.568 3.742 -6.314 1.00 0.00 N ATOM 88 CA CYS A 7 5.199 4.689 -7.246 1.00 0.00 C ATOM 89 C CYS A 7 5.788 5.908 -6.516 1.00 0.00 C ATOM 90 O CYS A 7 6.899 6.344 -6.824 1.00 0.00 O ATOM 91 CB CYS A 7 4.164 5.104 -8.300 1.00 0.00 C ATOM 92 SG CYS A 7 4.792 6.172 -9.622 1.00 0.00 S ATOM 0 H CYS A 7 3.626 4.016 -6.034 1.00 0.00 H new ATOM 0 HA CYS A 7 6.040 4.200 -7.738 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.747 4.203 -8.750 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.345 5.618 -7.798 1.00 0.00 H new ATOM 97 N THR A 8 5.076 6.433 -5.509 1.00 0.00 N ATOM 98 CA THR A 8 5.538 7.553 -4.662 1.00 0.00 C ATOM 99 C THR A 8 6.726 7.156 -3.767 1.00 0.00 C ATOM 100 O THR A 8 7.583 7.988 -3.465 1.00 0.00 O ATOM 101 CB THR A 8 4.380 8.080 -3.798 1.00 0.00 C ATOM 102 OG1 THR A 8 3.239 8.296 -4.606 1.00 0.00 O ATOM 103 CG2 THR A 8 4.681 9.405 -3.090 1.00 0.00 C ATOM 0 H THR A 8 4.150 6.090 -5.253 1.00 0.00 H new ATOM 0 HA THR A 8 5.882 8.342 -5.331 1.00 0.00 H new ATOM 0 HB THR A 8 4.218 7.316 -3.038 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.504 8.630 -4.051 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.815 9.708 -2.502 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.541 9.279 -2.432 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.902 10.172 -3.832 1.00 0.00 H new ATOM 111 N SER A 9 6.809 5.878 -3.381 1.00 0.00 N ATOM 112 CA SER A 9 7.971 5.267 -2.716 1.00 0.00 C ATOM 113 C SER A 9 8.303 3.920 -3.383 1.00 0.00 C ATOM 114 O SER A 9 8.471 3.887 -4.602 1.00 0.00 O ATOM 115 CB SER A 9 7.774 5.228 -1.189 1.00 0.00 C ATOM 116 OG SER A 9 6.755 4.332 -0.769 1.00 0.00 O ATOM 0 H SER A 9 6.046 5.217 -3.526 1.00 0.00 H new ATOM 0 HA SER A 9 8.861 5.882 -2.851 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.714 4.942 -0.717 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.532 6.231 -0.837 1.00 0.00 H new ATOM 0 HG SER A 9 6.176 4.115 -1.529 1.00 0.00 H new ATOM 122 N ILE A 10 8.403 2.818 -2.629 1.00 0.00 N ATOM 123 CA ILE A 10 8.509 1.434 -3.123 1.00 0.00 C ATOM 124 C ILE A 10 7.648 0.540 -2.213 1.00 0.00 C ATOM 125 O ILE A 10 7.609 0.756 -0.997 1.00 0.00 O ATOM 126 CB ILE A 10 9.981 0.942 -3.157 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.890 1.886 -3.978 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.050 -0.489 -3.734 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.352 1.451 -4.117 1.00 0.00 C ATOM 0 H ILE A 10 8.413 2.866 -1.610 1.00 0.00 H new ATOM 0 HA ILE A 10 8.149 1.387 -4.151 1.00 0.00 H new ATOM 0 HB ILE A 10 10.348 0.941 -2.131 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.465 1.990 -4.976 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.867 2.873 -3.517 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.087 -0.824 -3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.463 -1.162 -3.109 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.649 -0.492 -4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.895 2.186 -4.711 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.805 1.377 -3.128 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.397 0.480 -4.611 1.00 0.00 H new ATOM 141 N CYS A 11 6.970 -0.470 -2.772 1.00 0.00 N ATOM 142 CA CYS A 11 6.160 -1.427 -2.010 1.00 0.00 C ATOM 143 C CYS A 11 6.390 -2.890 -2.450 1.00 0.00 C ATOM 144 O CYS A 11 6.777 -3.159 -3.589 1.00 0.00 O ATOM 145 CB CYS A 11 4.687 -0.979 -2.039 1.00 0.00 C ATOM 146 SG CYS A 11 3.642 -1.588 -3.391 1.00 0.00 S ATOM 0 H CYS A 11 6.969 -0.647 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 11 6.483 -1.422 -0.969 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.227 -1.281 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.669 0.110 -2.067 1.00 0.00 H new ATOM 151 N SER A 12 6.175 -3.830 -1.524 1.00 0.00 N ATOM 152 CA SER A 12 6.443 -5.271 -1.670 1.00 0.00 C ATOM 153 C SER A 12 5.192 -6.085 -1.986 1.00 0.00 C ATOM 154 O SER A 12 4.060 -5.620 -1.857 1.00 0.00 O ATOM 155 CB SER A 12 7.114 -5.780 -0.385 1.00 0.00 C ATOM 156 OG SER A 12 6.188 -5.753 0.688 1.00 0.00 O ATOM 0 H SER A 12 5.791 -3.600 -0.607 1.00 0.00 H new ATOM 0 HA SER A 12 7.106 -5.404 -2.525 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.481 -6.795 -0.534 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.978 -5.160 -0.146 1.00 0.00 H new ATOM 0 HG SER A 12 6.622 -6.080 1.503 1.00 0.00 H new ATOM 162 N LEU A 13 5.397 -7.352 -2.353 1.00 0.00 N ATOM 163 CA LEU A 13 4.339 -8.334 -2.615 1.00 0.00 C ATOM 164 C LEU A 13 3.324 -8.505 -1.469 1.00 0.00 C ATOM 165 O LEU A 13 2.151 -8.781 -1.720 1.00 0.00 O ATOM 166 CB LEU A 13 5.001 -9.661 -3.012 1.00 0.00 C ATOM 167 CG LEU A 13 5.683 -10.506 -1.914 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.207 -11.790 -2.554 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.881 -9.831 -1.241 1.00 0.00 C ATOM 0 H LEU A 13 6.333 -7.736 -2.480 1.00 0.00 H new ATOM 0 HA LEU A 13 3.729 -7.956 -3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.239 -10.283 -3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.749 -9.442 -3.774 1.00 0.00 H new ATOM 0 HG LEU A 13 4.925 -10.669 -1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.693 -12.403 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.376 -12.344 -2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.926 -11.540 -3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.296 -10.497 -0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.643 -9.612 -1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.558 -8.903 -0.770 1.00 0.00 H new ATOM 181 N TYR A 14 3.742 -8.256 -0.225 1.00 0.00 N ATOM 182 CA TYR A 14 2.863 -8.272 0.951 1.00 0.00 C ATOM 183 C TYR A 14 1.915 -7.061 0.987 1.00 0.00 C ATOM 184 O TYR A 14 0.796 -7.162 1.496 1.00 0.00 O ATOM 185 CB TYR A 14 3.723 -8.332 2.219 1.00 0.00 C ATOM 186 CG TYR A 14 4.727 -9.472 2.241 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.284 -10.807 2.125 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.105 -9.198 2.359 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.220 -11.860 2.113 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.041 -10.250 2.353 1.00 0.00 C ATOM 191 CZ TYR A 14 6.598 -11.586 2.227 1.00 0.00 C ATOM 192 OH TYR A 14 7.495 -12.612 2.212 1.00 0.00 O ATOM 0 H TYR A 14 4.712 -8.035 -0.002 1.00 0.00 H new ATOM 0 HA TYR A 14 2.229 -9.157 0.893 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.259 -7.389 2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.067 -8.424 3.085 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.228 -11.021 2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.444 -8.177 2.454 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.881 -12.881 2.016 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.096 -10.036 2.445 1.00 0.00 H new ATOM 0 HH TYR A 14 8.403 -12.254 2.299 1.00 0.00 H new ATOM 202 N GLN A 15 2.330 -5.936 0.397 1.00 0.00 N ATOM 203 CA GLN A 15 1.487 -4.763 0.158 1.00 0.00 C ATOM 204 C GLN A 15 0.622 -4.925 -1.104 1.00 0.00 C ATOM 205 O GLN A 15 -0.452 -4.332 -1.175 1.00 0.00 O ATOM 206 CB GLN A 15 2.341 -3.486 0.070 1.00 0.00 C ATOM 207 CG GLN A 15 3.311 -3.287 1.247 1.00 0.00 C ATOM 208 CD GLN A 15 2.659 -3.204 2.632 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.471 -2.962 2.804 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.425 -3.381 3.689 1.00 0.00 N ATOM 0 H GLN A 15 3.286 -5.814 0.064 1.00 0.00 H new ATOM 0 HA GLN A 15 0.811 -4.672 1.008 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.914 -3.510 -0.857 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.677 -2.623 0.012 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.025 -4.110 1.250 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.879 -2.372 1.077 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.418 -3.584 3.571 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.025 -3.315 4.625 1.00 0.00 H new ATOM 219 N LEU A 16 1.041 -5.748 -2.074 1.00 0.00 N ATOM 220 CA LEU A 16 0.248 -6.035 -3.277 1.00 0.00 C ATOM 221 C LEU A 16 -0.934 -6.975 -2.982 1.00 0.00 C ATOM 222 O LEU A 16 -2.039 -6.723 -3.457 1.00 0.00 O ATOM 223 CB LEU A 16 1.126 -6.593 -4.420 1.00 0.00 C ATOM 224 CG LEU A 16 2.321 -5.726 -4.876 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.786 -6.126 -6.273 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.054 -4.224 -4.904 1.00 0.00 C ATOM 0 H LEU A 16 1.938 -6.233 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.168 -5.084 -3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.512 -7.563 -4.108 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.485 -6.768 -5.284 1.00 0.00 H new ATOM 0 HG LEU A 16 3.083 -5.917 -4.120 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.628 -5.500 -6.569 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.095 -7.171 -6.268 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.968 -5.993 -6.981 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.951 -3.701 -5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.235 -4.013 -5.592 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.785 -3.884 -3.904 1.00 0.00 H new ATOM 238 N GLU A 17 -0.756 -8.003 -2.139 1.00 0.00 N ATOM 239 CA GLU A 17 -1.855 -8.912 -1.746 1.00 0.00 C ATOM 240 C GLU A 17 -3.008 -8.221 -0.994 1.00 0.00 C ATOM 241 O GLU A 17 -4.126 -8.743 -0.977 1.00 0.00 O ATOM 242 CB GLU A 17 -1.343 -10.094 -0.907 1.00 0.00 C ATOM 243 CG GLU A 17 -0.652 -11.163 -1.762 1.00 0.00 C ATOM 244 CD GLU A 17 -0.878 -12.569 -1.184 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.155 -12.978 -0.245 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.798 -13.268 -1.681 1.00 0.00 O ATOM 0 H GLU A 17 0.142 -8.230 -1.712 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.258 -9.274 -2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.644 -9.727 -0.155 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.179 -10.545 -0.372 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.035 -11.120 -2.782 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.417 -10.956 -1.814 1.00 0.00 H new ATOM 253 N ASN A 18 -2.785 -7.023 -0.442 1.00 0.00 N ATOM 254 CA ASN A 18 -3.842 -6.178 0.121 1.00 0.00 C ATOM 255 C ASN A 18 -4.929 -5.810 -0.917 1.00 0.00 C ATOM 256 O ASN A 18 -6.048 -5.461 -0.534 1.00 0.00 O ATOM 257 CB ASN A 18 -3.170 -4.919 0.697 1.00 0.00 C ATOM 258 CG ASN A 18 -4.141 -4.018 1.442 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.578 -4.310 2.549 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.511 -2.893 0.870 1.00 0.00 N ATOM 0 H ASN A 18 -1.855 -6.609 -0.373 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.365 -6.729 0.903 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.369 -5.218 1.373 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.709 -4.356 -0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.159 -2.267 1.348 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.149 -2.646 -0.051 1.00 0.00 H new ATOM 267 N TYR A 19 -4.618 -5.910 -2.218 1.00 0.00 N ATOM 268 CA TYR A 19 -5.504 -5.510 -3.322 1.00 0.00 C ATOM 269 C TYR A 19 -6.114 -6.701 -4.082 1.00 0.00 C ATOM 270 O TYR A 19 -6.678 -6.515 -5.158 1.00 0.00 O ATOM 271 CB TYR A 19 -4.751 -4.521 -4.226 1.00 0.00 C ATOM 272 CG TYR A 19 -4.395 -3.240 -3.503 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.201 -3.167 -2.768 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.289 -2.154 -3.503 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.918 -2.030 -1.991 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.010 -1.010 -2.730 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.827 -0.954 -1.955 1.00 0.00 C ATOM 278 OH TYR A 19 -3.567 0.126 -1.167 1.00 0.00 O ATOM 0 H TYR A 19 -3.723 -6.280 -2.539 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.376 -5.006 -2.906 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.840 -4.992 -4.597 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.365 -4.286 -5.095 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.498 -3.986 -2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.190 -2.197 -4.096 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.002 -1.981 -1.421 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.698 -0.177 -2.729 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.292 0.779 -1.258 1.00 0.00 H new ATOM 288 N CYS A 20 -6.019 -7.916 -3.527 1.00 0.00 N ATOM 289 CA CYS A 20 -6.402 -9.169 -4.190 1.00 0.00 C ATOM 290 C CYS A 20 -7.479 -9.974 -3.447 1.00 0.00 C ATOM 291 O CYS A 20 -7.726 -9.776 -2.253 1.00 0.00 O ATOM 292 CB CYS A 20 -5.157 -10.039 -4.362 1.00 0.00 C ATOM 293 SG CYS A 20 -3.824 -9.235 -5.270 1.00 0.00 S ATOM 0 H CYS A 20 -5.665 -8.058 -2.581 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.838 -8.889 -5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.790 -10.329 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.435 -10.956 -4.881 1.00 0.00 H new ATOM 298 N ASN A 21 -8.086 -10.928 -4.169 1.00 0.00 N ATOM 299 CA ASN A 21 -8.977 -11.958 -3.621 1.00 0.00 C ATOM 300 C ASN A 21 -8.195 -12.979 -2.767 1.00 0.00 C ATOM 301 O ASN A 21 -8.467 -13.076 -1.551 1.00 0.00 O ATOM 302 CB ASN A 21 -9.734 -12.600 -4.806 1.00 0.00 C ATOM 303 CG ASN A 21 -10.561 -13.827 -4.443 1.00 0.00 C ATOM 304 OD1 ASN A 21 -11.783 -13.797 -4.397 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.922 -14.943 -4.189 1.00 0.00 N ATOM 306 OXT ASN A 21 -7.342 -13.703 -3.335 1.00 0.00 O ATOM 0 H ASN A 21 -7.966 -11.005 -5.179 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.704 -11.521 -2.937 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.393 -11.852 -5.247 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.011 -12.879 -5.573 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.444 -15.787 -3.953 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.903 -14.967 -4.228 1.00 0.00 H new ATOM 314 N PHE B 1 11.660 -10.480 -5.305 1.00 0.00 N ATOM 315 CA PHE B 1 10.455 -9.838 -5.892 1.00 0.00 C ATOM 316 C PHE B 1 10.770 -8.405 -6.352 1.00 0.00 C ATOM 317 O PHE B 1 11.683 -7.769 -5.817 1.00 0.00 O ATOM 318 CB PHE B 1 9.259 -9.875 -4.918 1.00 0.00 C ATOM 319 CG PHE B 1 7.970 -9.373 -5.540 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.205 -10.226 -6.359 1.00 0.00 C ATOM 321 CD2 PHE B 1 7.577 -8.031 -5.370 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.079 -9.730 -7.029 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.441 -7.540 -6.035 1.00 0.00 C ATOM 324 CZ PHE B 1 5.704 -8.386 -6.878 1.00 0.00 C ATOM 0 H1 PHE B 1 11.990 -11.239 -5.934 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.412 -9.770 -5.194 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.422 -10.880 -4.375 1.00 0.00 H new ATOM 0 HA PHE B 1 10.164 -10.413 -6.771 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.113 -10.897 -4.570 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.493 -9.270 -4.042 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.486 -11.263 -6.471 1.00 0.00 H new ATOM 0 HD2 PHE B 1 8.150 -7.379 -4.728 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.498 -10.383 -7.663 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.135 -6.513 -5.898 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.847 -8.002 -7.411 1.00 0.00 H new ATOM 336 N VAL B 2 10.031 -7.874 -7.333 1.00 0.00 N ATOM 337 CA VAL B 2 10.261 -6.532 -7.911 1.00 0.00 C ATOM 338 C VAL B 2 9.957 -5.389 -6.932 1.00 0.00 C ATOM 339 O VAL B 2 8.851 -5.251 -6.415 1.00 0.00 O ATOM 340 CB VAL B 2 9.516 -6.326 -9.250 1.00 0.00 C ATOM 341 CG1 VAL B 2 10.194 -7.136 -10.358 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.030 -6.707 -9.223 1.00 0.00 C ATOM 0 H VAL B 2 9.245 -8.366 -7.758 1.00 0.00 H new ATOM 0 HA VAL B 2 11.330 -6.494 -8.119 1.00 0.00 H new ATOM 0 HB VAL B 2 9.568 -5.254 -9.438 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.662 -6.984 -11.297 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.227 -6.807 -10.469 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.176 -8.194 -10.098 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.591 -6.529 -10.205 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.929 -7.762 -8.966 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.513 -6.101 -8.479 1.00 0.00 H new ATOM 352 N ASN B 3 10.964 -4.545 -6.690 1.00 0.00 N ATOM 353 CA ASN B 3 10.937 -3.410 -5.760 1.00 0.00 C ATOM 354 C ASN B 3 11.623 -2.193 -6.422 1.00 0.00 C ATOM 355 O ASN B 3 12.717 -1.789 -6.025 1.00 0.00 O ATOM 356 CB ASN B 3 11.596 -3.842 -4.430 1.00 0.00 C ATOM 357 CG ASN B 3 10.699 -4.706 -3.550 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.946 -4.219 -2.725 1.00 0.00 O ATOM 359 ND2 ASN B 3 10.772 -6.012 -3.671 1.00 0.00 N ATOM 0 H ASN B 3 11.865 -4.638 -7.160 1.00 0.00 H new ATOM 0 HA ASN B 3 9.916 -3.105 -5.528 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.511 -4.392 -4.651 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.886 -2.951 -3.873 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.200 -6.612 -3.076 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.400 -6.426 -4.360 1.00 0.00 H new ATOM 366 N GLN B 4 11.013 -1.658 -7.490 1.00 0.00 N ATOM 367 CA GLN B 4 11.614 -0.647 -8.380 1.00 0.00 C ATOM 368 C GLN B 4 10.616 0.461 -8.799 1.00 0.00 C ATOM 369 O GLN B 4 10.325 0.631 -9.983 1.00 0.00 O ATOM 370 CB GLN B 4 12.240 -1.343 -9.610 1.00 0.00 C ATOM 371 CG GLN B 4 13.363 -2.339 -9.270 1.00 0.00 C ATOM 372 CD GLN B 4 13.986 -2.940 -10.528 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.649 -4.037 -10.957 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.910 -2.257 -11.173 1.00 0.00 N ATOM 0 H GLN B 4 10.067 -1.920 -7.767 1.00 0.00 H new ATOM 0 HA GLN B 4 12.398 -0.138 -7.819 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.455 -1.870 -10.153 1.00 0.00 H new ATOM 0 HB3 GLN B 4 12.637 -0.581 -10.281 1.00 0.00 H new ATOM 0 HG2 GLN B 4 14.134 -1.833 -8.688 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.964 -3.138 -8.645 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.201 -1.342 -10.829 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.334 -2.643 -12.017 1.00 0.00 H new ATOM 383 N HIS B 5 10.075 1.208 -7.825 1.00 0.00 N ATOM 384 CA HIS B 5 9.175 2.363 -8.036 1.00 0.00 C ATOM 385 C HIS B 5 8.011 2.078 -9.017 1.00 0.00 C ATOM 386 O HIS B 5 7.792 2.812 -9.988 1.00 0.00 O ATOM 387 CB HIS B 5 9.989 3.608 -8.432 1.00 0.00 C ATOM 388 CG HIS B 5 11.022 4.041 -7.422 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.768 4.516 -6.157 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.378 4.109 -7.613 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.937 4.861 -5.593 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.953 4.628 -6.446 1.00 0.00 N ATOM 0 H HIS B 5 10.254 1.024 -6.838 1.00 0.00 H new ATOM 0 HA HIS B 5 8.684 2.562 -7.083 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.490 3.410 -9.380 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.300 4.435 -8.602 1.00 0.00 H new ATOM 0 HD1 HIS B 5 9.849 4.593 -5.721 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.909 3.814 -8.506 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.047 5.267 -4.598 1.00 0.00 H new ATOM 400 N LEU B 6 7.301 0.962 -8.801 1.00 0.00 N ATOM 401 CA LEU B 6 6.302 0.422 -9.733 1.00 0.00 C ATOM 402 C LEU B 6 5.153 1.421 -9.966 1.00 0.00 C ATOM 403 O LEU B 6 4.464 1.813 -9.022 1.00 0.00 O ATOM 404 CB LEU B 6 5.729 -0.900 -9.197 1.00 0.00 C ATOM 405 CG LEU B 6 6.748 -1.957 -8.754 1.00 0.00 C ATOM 406 CD1 LEU B 6 5.999 -3.189 -8.271 1.00 0.00 C ATOM 407 CD2 LEU B 6 7.710 -2.372 -9.866 1.00 0.00 C ATOM 0 H LEU B 6 7.407 0.399 -7.957 1.00 0.00 H new ATOM 0 HA LEU B 6 6.804 0.243 -10.684 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.082 -0.673 -8.349 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.098 -1.337 -9.971 1.00 0.00 H new ATOM 0 HG LEU B 6 7.347 -1.511 -7.960 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.714 -3.948 -7.953 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.359 -2.919 -7.431 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.387 -3.584 -9.082 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.404 -3.122 -9.486 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.145 -2.790 -10.699 1.00 0.00 H new ATOM 0 HD23 LEU B 6 8.269 -1.501 -10.208 1.00 0.00 H new ATOM 419 N CYS B 7 4.923 1.798 -11.223 1.00 0.00 N ATOM 420 CA CYS B 7 3.926 2.799 -11.612 1.00 0.00 C ATOM 421 C CYS B 7 3.172 2.368 -12.878 1.00 0.00 C ATOM 422 O CYS B 7 3.765 1.780 -13.785 1.00 0.00 O ATOM 423 CB CYS B 7 4.640 4.143 -11.814 1.00 0.00 C ATOM 424 SG CYS B 7 3.710 5.597 -11.253 1.00 0.00 S ATOM 0 H CYS B 7 5.433 1.410 -12.016 1.00 0.00 H new ATOM 0 HA CYS B 7 3.180 2.900 -10.824 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.593 4.114 -11.286 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.866 4.262 -12.874 1.00 0.00 H new ATOM 429 N GLY B 8 1.868 2.663 -12.945 1.00 0.00 N ATOM 430 CA GLY B 8 1.004 2.300 -14.075 1.00 0.00 C ATOM 431 C GLY B 8 1.088 0.810 -14.417 1.00 0.00 C ATOM 432 O GLY B 8 0.922 -0.047 -13.544 1.00 0.00 O ATOM 0 H GLY B 8 1.377 3.167 -12.207 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.028 2.558 -13.838 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.287 2.887 -14.949 1.00 0.00 H new ATOM 436 N SER B 9 1.408 0.496 -15.674 1.00 0.00 N ATOM 437 CA SER B 9 1.561 -0.873 -16.188 1.00 0.00 C ATOM 438 C SER B 9 2.544 -1.730 -15.381 1.00 0.00 C ATOM 439 O SER B 9 2.335 -2.937 -15.255 1.00 0.00 O ATOM 440 CB SER B 9 2.045 -0.830 -17.645 1.00 0.00 C ATOM 441 OG SER B 9 1.194 -0.010 -18.432 1.00 0.00 O ATOM 0 H SER B 9 1.574 1.207 -16.387 1.00 0.00 H new ATOM 0 HA SER B 9 0.577 -1.335 -16.104 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.065 -0.447 -17.684 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.068 -1.839 -18.056 1.00 0.00 H new ATOM 0 HG SER B 9 1.519 0.007 -19.356 1.00 0.00 H new ATOM 447 N HIS B 10 3.586 -1.140 -14.784 1.00 0.00 N ATOM 448 CA HIS B 10 4.579 -1.872 -13.981 1.00 0.00 C ATOM 449 C HIS B 10 4.021 -2.325 -12.622 1.00 0.00 C ATOM 450 O HIS B 10 4.355 -3.413 -12.149 1.00 0.00 O ATOM 451 CB HIS B 10 5.816 -0.990 -13.767 1.00 0.00 C ATOM 452 CG HIS B 10 6.460 -0.587 -15.064 1.00 0.00 C ATOM 453 ND1 HIS B 10 6.407 0.649 -15.663 1.00 0.00 N ATOM 454 CD2 HIS B 10 7.144 -1.421 -15.901 1.00 0.00 C ATOM 455 CE1 HIS B 10 7.061 0.568 -16.833 1.00 0.00 C ATOM 456 NE2 HIS B 10 7.531 -0.679 -17.029 1.00 0.00 N ATOM 0 H HIS B 10 3.767 -0.138 -14.843 1.00 0.00 H new ATOM 0 HA HIS B 10 4.847 -2.772 -14.534 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.531 -0.096 -13.212 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.541 -1.527 -13.155 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.351 -2.467 -15.727 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.192 1.389 -17.522 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.060 -1.016 -17.833 1.00 0.00 H new ATOM 464 N LEU B 11 3.142 -1.519 -12.012 1.00 0.00 N ATOM 465 CA LEU B 11 2.441 -1.908 -10.790 1.00 0.00 C ATOM 466 C LEU B 11 1.401 -2.994 -11.114 1.00 0.00 C ATOM 467 O LEU B 11 1.333 -4.004 -10.424 1.00 0.00 O ATOM 468 CB LEU B 11 1.836 -0.643 -10.147 1.00 0.00 C ATOM 469 CG LEU B 11 1.105 -0.822 -8.798 1.00 0.00 C ATOM 470 CD1 LEU B 11 -0.346 -1.280 -8.977 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.839 -1.764 -7.839 1.00 0.00 C ATOM 0 H LEU B 11 2.901 -0.588 -12.351 1.00 0.00 H new ATOM 0 HA LEU B 11 3.122 -2.348 -10.061 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.638 0.081 -10.004 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.134 -0.205 -10.857 1.00 0.00 H new ATOM 0 HG LEU B 11 1.098 0.170 -8.346 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.816 -1.391 -8.000 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.892 -0.539 -9.560 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.364 -2.237 -9.499 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.276 -1.848 -6.910 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.933 -2.749 -8.297 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.831 -1.366 -7.627 1.00 0.00 H new ATOM 483 N VAL B 12 0.632 -2.833 -12.198 1.00 0.00 N ATOM 484 CA VAL B 12 -0.388 -3.808 -12.641 1.00 0.00 C ATOM 485 C VAL B 12 0.241 -5.165 -13.004 1.00 0.00 C ATOM 486 O VAL B 12 -0.266 -6.210 -12.601 1.00 0.00 O ATOM 487 CB VAL B 12 -1.198 -3.236 -13.823 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.213 -4.233 -14.407 1.00 0.00 C ATOM 489 CG2 VAL B 12 -1.996 -2.005 -13.379 1.00 0.00 C ATOM 0 H VAL B 12 0.697 -2.014 -12.803 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.068 -3.984 -11.808 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.458 -2.992 -14.586 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.748 -3.766 -15.234 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.688 -5.117 -14.768 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.924 -4.524 -13.634 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.562 -1.614 -14.225 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.683 -2.285 -12.581 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.311 -1.239 -13.015 1.00 0.00 H new ATOM 499 N GLU B 13 1.382 -5.154 -13.694 1.00 0.00 N ATOM 500 CA GLU B 13 2.182 -6.345 -14.010 1.00 0.00 C ATOM 501 C GLU B 13 2.644 -7.073 -12.738 1.00 0.00 C ATOM 502 O GLU B 13 2.549 -8.298 -12.650 1.00 0.00 O ATOM 503 CB GLU B 13 3.369 -5.906 -14.891 1.00 0.00 C ATOM 504 CG GLU B 13 4.368 -7.018 -15.224 1.00 0.00 C ATOM 505 CD GLU B 13 5.357 -6.566 -16.317 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.364 -5.892 -15.988 1.00 0.00 O ATOM 507 OE2 GLU B 13 5.136 -6.881 -17.512 1.00 0.00 O ATOM 0 H GLU B 13 1.789 -4.294 -14.060 1.00 0.00 H new ATOM 0 HA GLU B 13 1.573 -7.065 -14.556 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.979 -5.496 -15.823 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.900 -5.100 -14.385 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.917 -7.299 -14.325 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.831 -7.905 -15.559 1.00 0.00 H new ATOM 514 N ALA B 14 3.075 -6.329 -11.714 1.00 0.00 N ATOM 515 CA ALA B 14 3.458 -6.892 -10.421 1.00 0.00 C ATOM 516 C ALA B 14 2.253 -7.404 -9.607 1.00 0.00 C ATOM 517 O ALA B 14 2.345 -8.453 -8.973 1.00 0.00 O ATOM 518 CB ALA B 14 4.243 -5.830 -9.658 1.00 0.00 C ATOM 0 H ALA B 14 3.167 -5.314 -11.762 1.00 0.00 H new ATOM 0 HA ALA B 14 4.079 -7.772 -10.589 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.541 -6.226 -8.687 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.131 -5.556 -10.227 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.618 -4.949 -9.514 1.00 0.00 H new ATOM 524 N LEU B 15 1.101 -6.721 -9.660 1.00 0.00 N ATOM 525 CA LEU B 15 -0.134 -7.173 -9.006 1.00 0.00 C ATOM 526 C LEU B 15 -0.585 -8.539 -9.572 1.00 0.00 C ATOM 527 O LEU B 15 -0.904 -9.465 -8.820 1.00 0.00 O ATOM 528 CB LEU B 15 -1.240 -6.098 -9.157 1.00 0.00 C ATOM 529 CG LEU B 15 -1.960 -5.670 -7.861 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.380 -6.860 -7.004 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.081 -4.747 -7.020 1.00 0.00 C ATOM 0 H LEU B 15 1.000 -5.837 -10.159 1.00 0.00 H new ATOM 0 HA LEU B 15 0.059 -7.311 -7.942 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.796 -5.212 -9.610 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.988 -6.473 -9.856 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.857 -5.140 -8.180 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.882 -6.502 -6.105 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.061 -7.495 -7.571 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.498 -7.435 -6.722 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.615 -4.462 -6.114 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.161 -5.266 -6.751 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.838 -3.853 -7.594 1.00 0.00 H new ATOM 543 N TYR B 16 -0.503 -8.702 -10.899 1.00 0.00 N ATOM 544 CA TYR B 16 -0.735 -9.984 -11.575 1.00 0.00 C ATOM 545 C TYR B 16 0.345 -11.038 -11.264 1.00 0.00 C ATOM 546 O TYR B 16 0.023 -12.215 -11.132 1.00 0.00 O ATOM 547 CB TYR B 16 -0.847 -9.739 -13.088 1.00 0.00 C ATOM 548 CG TYR B 16 -1.121 -11.002 -13.890 1.00 0.00 C ATOM 549 CD1 TYR B 16 -2.378 -11.638 -13.806 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.105 -11.564 -14.692 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.623 -12.824 -14.522 1.00 0.00 C ATOM 552 CE2 TYR B 16 -0.349 -12.748 -15.412 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.608 -13.385 -15.330 1.00 0.00 C ATOM 554 OH TYR B 16 -1.829 -14.532 -16.031 1.00 0.00 O ATOM 0 H TYR B 16 -0.272 -7.941 -11.538 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.668 -10.398 -11.193 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.645 -9.020 -13.273 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.078 -9.286 -13.444 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.156 -11.212 -13.189 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.861 -11.085 -14.753 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.587 -13.306 -14.454 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.429 -13.172 -16.030 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.021 -14.770 -16.532 1.00 0.00 H new ATOM 564 N LEU B 17 1.609 -10.639 -11.065 1.00 0.00 N ATOM 565 CA LEU B 17 2.700 -11.561 -10.705 1.00 0.00 C ATOM 566 C LEU B 17 2.514 -12.158 -9.296 1.00 0.00 C ATOM 567 O LEU B 17 2.902 -13.302 -9.052 1.00 0.00 O ATOM 568 CB LEU B 17 4.038 -10.807 -10.845 1.00 0.00 C ATOM 569 CG LEU B 17 5.308 -11.647 -10.607 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.448 -12.808 -11.596 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.539 -10.753 -10.754 1.00 0.00 C ATOM 0 H LEU B 17 1.906 -9.667 -11.149 1.00 0.00 H new ATOM 0 HA LEU B 17 2.693 -12.414 -11.384 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.090 -10.380 -11.846 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.039 -9.974 -10.143 1.00 0.00 H new ATOM 0 HG LEU B 17 5.227 -12.064 -9.603 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.361 -13.363 -11.379 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.589 -13.472 -11.502 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.495 -12.417 -12.612 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.440 -11.344 -10.586 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.564 -10.330 -11.758 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.492 -9.947 -10.022 1.00 0.00 H new ATOM 583 N VAL B 18 1.887 -11.409 -8.385 1.00 0.00 N ATOM 584 CA VAL B 18 1.580 -11.845 -7.009 1.00 0.00 C ATOM 585 C VAL B 18 0.276 -12.648 -6.925 1.00 0.00 C ATOM 586 O VAL B 18 0.246 -13.691 -6.268 1.00 0.00 O ATOM 587 CB VAL B 18 1.541 -10.627 -6.057 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.150 -10.998 -4.624 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.933 -10.007 -5.973 1.00 0.00 C ATOM 0 H VAL B 18 1.569 -10.460 -8.582 1.00 0.00 H new ATOM 0 HA VAL B 18 2.380 -12.516 -6.695 1.00 0.00 H new ATOM 0 HB VAL B 18 0.796 -9.945 -6.467 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.141 -10.101 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.158 -11.450 -4.623 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.873 -11.708 -4.222 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.909 -9.148 -5.303 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.638 -10.746 -5.591 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.248 -9.684 -6.965 1.00 0.00 H new ATOM 599 N CYS B 19 -0.792 -12.197 -7.591 1.00 0.00 N ATOM 600 CA CYS B 19 -2.143 -12.749 -7.398 1.00 0.00 C ATOM 601 C CYS B 19 -2.701 -13.596 -8.554 1.00 0.00 C ATOM 602 O CYS B 19 -3.618 -14.385 -8.331 1.00 0.00 O ATOM 603 CB CYS B 19 -3.061 -11.588 -7.013 1.00 0.00 C ATOM 604 SG CYS B 19 -2.491 -10.724 -5.523 1.00 0.00 S ATOM 0 H CYS B 19 -0.748 -11.443 -8.276 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.086 -13.488 -6.599 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.116 -10.881 -7.841 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.070 -11.965 -6.848 1.00 0.00 H new ATOM 609 N GLY B 20 -2.141 -13.492 -9.761 1.00 0.00 N ATOM 610 CA GLY B 20 -2.488 -14.326 -10.914 1.00 0.00 C ATOM 611 C GLY B 20 -3.981 -14.303 -11.267 1.00 0.00 C ATOM 612 O GLY B 20 -4.610 -13.245 -11.350 1.00 0.00 O ATOM 0 H GLY B 20 -1.414 -12.807 -9.969 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.914 -13.992 -11.778 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.188 -15.354 -10.711 1.00 0.00 H new ATOM 616 N GLU B 21 -4.556 -15.493 -11.449 1.00 0.00 N ATOM 617 CA GLU B 21 -5.956 -15.693 -11.860 1.00 0.00 C ATOM 618 C GLU B 21 -6.994 -15.430 -10.741 1.00 0.00 C ATOM 619 O GLU B 21 -8.197 -15.493 -11.004 1.00 0.00 O ATOM 620 CB GLU B 21 -6.118 -17.107 -12.449 1.00 0.00 C ATOM 621 CG GLU B 21 -5.282 -17.327 -13.717 1.00 0.00 C ATOM 622 CD GLU B 21 -5.558 -18.713 -14.330 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.875 -19.695 -13.948 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.460 -18.833 -15.196 1.00 0.00 O ATOM 0 H GLU B 21 -4.052 -16.369 -11.312 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.171 -14.942 -12.620 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.830 -17.843 -11.698 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.169 -17.281 -12.679 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.512 -16.551 -14.447 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.222 -17.236 -13.478 1.00 0.00 H new ATOM 631 N ARG B 22 -6.568 -15.103 -9.507 1.00 0.00 N ATOM 632 CA ARG B 22 -7.478 -14.744 -8.394 1.00 0.00 C ATOM 633 C ARG B 22 -8.206 -13.411 -8.620 1.00 0.00 C ATOM 634 O ARG B 22 -9.320 -13.233 -8.122 1.00 0.00 O ATOM 635 CB ARG B 22 -6.715 -14.707 -7.059 1.00 0.00 C ATOM 636 CG ARG B 22 -6.199 -16.095 -6.644 1.00 0.00 C ATOM 637 CD ARG B 22 -5.603 -16.076 -5.232 1.00 0.00 C ATOM 638 NE ARG B 22 -4.304 -15.377 -5.183 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.831 -14.656 -4.176 1.00 0.00 C ATOM 640 NH1 ARG B 22 -4.574 -14.175 -3.225 1.00 0.00 N ATOM 641 NH2 ARG B 22 -2.558 -14.403 -4.090 1.00 0.00 N ATOM 0 H ARG B 22 -5.581 -15.079 -9.249 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.240 -15.523 -8.358 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.874 -14.019 -7.143 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.369 -14.317 -6.280 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -7.016 -16.815 -6.685 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.443 -16.430 -7.354 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -6.301 -15.589 -4.552 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.476 -17.100 -4.880 1.00 0.00 H new ATOM 0 HE ARG B 22 -3.710 -15.457 -6.008 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -5.580 -14.346 -3.228 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -4.152 -13.627 -2.476 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.918 -14.760 -4.800 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.200 -13.848 -3.313 1.00 0.00 H new ATOM 655 N GLY B 23 -7.600 -12.492 -9.375 1.00 0.00 N ATOM 656 CA GLY B 23 -8.105 -11.138 -9.619 1.00 0.00 C ATOM 657 C GLY B 23 -7.749 -10.137 -8.513 1.00 0.00 C ATOM 658 O GLY B 23 -7.510 -10.497 -7.354 1.00 0.00 O ATOM 0 H GLY B 23 -6.716 -12.675 -9.849 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.705 -10.776 -10.566 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.189 -11.178 -9.725 1.00 0.00 H new ATOM 662 N PHE B 24 -7.677 -8.863 -8.900 1.00 0.00 N ATOM 663 CA PHE B 24 -7.196 -7.749 -8.071 1.00 0.00 C ATOM 664 C PHE B 24 -7.783 -6.387 -8.491 1.00 0.00 C ATOM 665 O PHE B 24 -8.402 -6.254 -9.552 1.00 0.00 O ATOM 666 CB PHE B 24 -5.660 -7.719 -8.126 1.00 0.00 C ATOM 667 CG PHE B 24 -5.063 -7.481 -9.504 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.876 -6.171 -9.988 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.676 -8.576 -10.302 1.00 0.00 C ATOM 670 CE1 PHE B 24 -4.309 -5.959 -11.256 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.116 -8.363 -11.571 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.929 -7.054 -12.047 1.00 0.00 C ATOM 0 H PHE B 24 -7.962 -8.564 -9.833 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.537 -7.919 -7.050 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.304 -6.938 -7.454 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.281 -8.666 -7.743 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.170 -5.327 -9.382 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.811 -9.583 -9.936 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.166 -4.953 -11.622 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.829 -9.206 -12.182 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.493 -6.891 -13.021 1.00 0.00 H new ATOM 682 N PHE B 25 -7.551 -5.367 -7.658 1.00 0.00 N ATOM 683 CA PHE B 25 -7.881 -3.958 -7.897 1.00 0.00 C ATOM 684 C PHE B 25 -6.620 -3.076 -7.972 1.00 0.00 C ATOM 685 O PHE B 25 -5.584 -3.391 -7.388 1.00 0.00 O ATOM 686 CB PHE B 25 -8.835 -3.486 -6.786 1.00 0.00 C ATOM 687 CG PHE B 25 -9.291 -2.044 -6.912 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.263 -1.691 -7.867 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.722 -1.045 -6.094 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.664 -0.350 -8.008 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.117 0.297 -6.240 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.087 0.644 -7.197 1.00 0.00 C ATOM 0 H PHE B 25 -7.105 -5.509 -6.752 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.371 -3.864 -8.866 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.713 -4.131 -6.782 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.341 -3.614 -5.823 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.703 -2.453 -8.494 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.982 -1.311 -5.354 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.414 -0.084 -8.738 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.675 1.061 -5.617 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.389 1.675 -7.309 1.00 0.00 H new ATOM 702 N TYR B 26 -6.707 -1.954 -8.686 1.00 0.00 N ATOM 703 CA TYR B 26 -5.708 -0.876 -8.707 1.00 0.00 C ATOM 704 C TYR B 26 -6.368 0.468 -9.080 1.00 0.00 C ATOM 705 O TYR B 26 -7.510 0.506 -9.544 1.00 0.00 O ATOM 706 CB TYR B 26 -4.564 -1.221 -9.683 1.00 0.00 C ATOM 707 CG TYR B 26 -4.949 -1.216 -11.155 1.00 0.00 C ATOM 708 CD1 TYR B 26 -5.577 -2.340 -11.724 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.683 -0.085 -11.953 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.933 -2.345 -13.086 1.00 0.00 C ATOM 711 CE2 TYR B 26 -5.041 -0.080 -13.317 1.00 0.00 C ATOM 712 CZ TYR B 26 -5.665 -1.212 -13.888 1.00 0.00 C ATOM 713 OH TYR B 26 -6.004 -1.221 -15.206 1.00 0.00 O ATOM 0 H TYR B 26 -7.505 -1.760 -9.291 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.283 -0.776 -7.708 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.752 -0.509 -9.533 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.175 -2.207 -9.428 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.787 -3.204 -11.112 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.204 0.780 -11.519 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.410 -3.213 -13.517 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.838 0.789 -13.925 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.753 -0.366 -15.614 1.00 0.00 H new