USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 426 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 25 TYR OH : rot 180:sc= -1.65! USER MOD Set 1.2: A 29 THR OG1 : rot -125:sc= 1.02 USER MOD Set 1.3: A 31 THR OG1 : rot 180:sc= 0.894 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.0246 (180deg=-0.193) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.396 K(o=0.4,f=-5.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.167 USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.292) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -121:sc= 0.903 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 111:sc= 0.542 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -1.84! C(o=-5.9!,f=-1.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 164:sc= 1.23 (180deg=1) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= -0.0248 X(o=-0.025,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.768 0.008 12.033 1.00 0.00 N ATOM 2 CA ARG A 1 7.075 0.603 10.863 1.00 0.00 C ATOM 3 C ARG A 1 7.994 0.528 9.636 1.00 0.00 C ATOM 4 O ARG A 1 8.741 1.468 9.356 1.00 0.00 O ATOM 5 CB ARG A 1 6.738 2.072 11.200 1.00 0.00 C ATOM 6 CG ARG A 1 5.612 2.711 10.374 1.00 0.00 C ATOM 7 CD ARG A 1 6.114 3.444 9.135 1.00 0.00 C ATOM 8 NE ARG A 1 5.982 2.633 7.921 1.00 0.00 N ATOM 9 CZ ARG A 1 4.818 2.168 7.452 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.671 2.578 7.978 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.804 1.323 6.432 1.00 0.00 N ATOM 0 H1 ARG A 1 7.147 0.057 12.866 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.998 -0.986 11.831 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.644 0.535 12.222 1.00 0.00 H new ATOM 0 HA ARG A 1 6.157 0.060 10.639 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.466 2.129 12.254 1.00 0.00 H new ATOM 0 HB3 ARG A 1 7.640 2.670 11.071 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.910 1.935 10.069 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.061 3.410 11.003 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.555 4.372 9.013 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.160 3.718 9.275 1.00 0.00 H new ATOM 0 HE ARG A 1 6.831 2.409 7.401 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.673 3.251 8.744 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.787 2.220 7.616 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.681 1.026 6.003 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.916 0.969 6.075 1.00 0.00 H new ATOM 27 N ILE A 2 7.963 -0.599 8.927 1.00 0.00 N ATOM 28 CA ILE A 2 8.823 -0.788 7.755 1.00 0.00 C ATOM 29 C ILE A 2 8.434 0.147 6.606 1.00 0.00 C ATOM 30 O ILE A 2 7.286 0.564 6.486 1.00 0.00 O ATOM 31 CB ILE A 2 8.820 -2.264 7.223 1.00 0.00 C ATOM 32 CG1 ILE A 2 7.399 -2.711 6.851 1.00 0.00 C ATOM 33 CG2 ILE A 2 9.433 -3.263 8.237 1.00 0.00 C ATOM 34 CD1 ILE A 2 6.577 -3.216 8.018 1.00 0.00 C ATOM 0 H ILE A 2 7.357 -1.391 9.140 1.00 0.00 H new ATOM 0 HA ILE A 2 9.828 -0.548 8.101 1.00 0.00 H new ATOM 0 HB ILE A 2 9.447 -2.270 6.331 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.877 -1.873 6.390 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.464 -3.498 6.100 1.00 0.00 H new ATOM 0 HG21 ILE A 2 9.406 -4.269 7.818 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.466 -2.984 8.444 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.859 -3.240 9.163 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.588 -3.510 7.666 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.073 -4.076 8.467 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.477 -2.425 8.762 1.00 0.00 H new ATOM 46 N PRO A 3 9.407 0.497 5.754 1.00 0.00 N ATOM 47 CA PRO A 3 9.194 1.400 4.613 1.00 0.00 C ATOM 48 C PRO A 3 8.528 0.724 3.414 1.00 0.00 C ATOM 49 O PRO A 3 7.902 -0.335 3.540 1.00 0.00 O ATOM 50 CB PRO A 3 10.613 1.818 4.251 1.00 0.00 C ATOM 51 CG PRO A 3 11.435 0.632 4.600 1.00 0.00 C ATOM 52 CD PRO A 3 10.809 0.051 5.843 1.00 0.00 C ATOM 0 HA PRO A 3 8.522 2.219 4.871 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.699 2.066 3.193 1.00 0.00 H new ATOM 0 HB3 PRO A 3 10.925 2.699 4.811 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.438 -0.095 3.787 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.472 0.914 4.780 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.885 -1.036 5.862 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.292 0.420 6.748 1.00 0.00 H new ATOM 60 N VAL A 4 8.690 1.341 2.248 1.00 0.00 N ATOM 61 CA VAL A 4 8.133 0.820 1.004 1.00 0.00 C ATOM 62 C VAL A 4 9.263 0.254 0.140 1.00 0.00 C ATOM 63 O VAL A 4 10.376 0.780 0.144 1.00 0.00 O ATOM 64 CB VAL A 4 7.352 1.919 0.224 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.869 1.383 -1.107 1.00 0.00 C ATOM 66 CG2 VAL A 4 6.157 2.436 1.026 1.00 0.00 C ATOM 0 H VAL A 4 9.209 2.212 2.138 1.00 0.00 H new ATOM 0 HA VAL A 4 7.425 0.027 1.247 1.00 0.00 H new ATOM 0 HB VAL A 4 8.040 2.748 0.056 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.325 2.164 -1.638 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.724 1.066 -1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.209 0.532 -0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.636 3.201 0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.475 1.612 1.235 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.507 2.864 1.965 1.00 0.00 H new ATOM 76 N LYS A 5 8.988 -0.838 -0.570 1.00 0.00 N ATOM 77 CA LYS A 5 10.001 -1.481 -1.397 1.00 0.00 C ATOM 78 C LYS A 5 9.689 -1.407 -2.892 1.00 0.00 C ATOM 79 O LYS A 5 10.075 -0.460 -3.580 1.00 0.00 O ATOM 80 CB LYS A 5 10.150 -2.948 -0.978 1.00 0.00 C ATOM 81 CG LYS A 5 11.363 -3.236 -0.098 1.00 0.00 C ATOM 82 CD LYS A 5 12.672 -2.956 -0.828 1.00 0.00 C ATOM 83 CE LYS A 5 13.882 -3.143 0.082 1.00 0.00 C ATOM 84 NZ LYS A 5 13.901 -2.162 1.203 1.00 0.00 N ATOM 0 H LYS A 5 8.075 -1.293 -0.588 1.00 0.00 H new ATOM 0 HA LYS A 5 10.933 -0.938 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.250 -3.253 -0.445 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.214 -3.564 -1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.312 -2.625 0.803 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.341 -4.278 0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.758 -3.621 -1.687 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.662 -1.937 -1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.877 -4.155 0.487 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.795 -3.039 -0.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.840 -2.164 1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.695 -1.211 0.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 13.182 -2.425 1.907 1.00 0.00 H new ATOM 98 N TYR A 6 9.038 -2.449 -3.393 1.00 0.00 N ATOM 99 CA TYR A 6 8.718 -2.557 -4.815 1.00 0.00 C ATOM 100 C TYR A 6 7.438 -1.811 -5.180 1.00 0.00 C ATOM 101 O TYR A 6 6.646 -1.459 -4.316 1.00 0.00 O ATOM 102 CB TYR A 6 8.604 -4.033 -5.197 1.00 0.00 C ATOM 103 CG TYR A 6 9.780 -4.862 -4.711 1.00 0.00 C ATOM 104 CD1 TYR A 6 11.078 -4.578 -5.128 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.600 -5.915 -3.821 1.00 0.00 C ATOM 106 CE1 TYR A 6 12.152 -5.317 -4.674 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.669 -6.657 -3.365 1.00 0.00 C ATOM 108 CZ TYR A 6 11.943 -6.354 -3.793 1.00 0.00 C ATOM 109 OH TYR A 6 13.010 -7.088 -3.341 1.00 0.00 O ATOM 0 H TYR A 6 8.718 -3.239 -2.832 1.00 0.00 H new ATOM 0 HA TYR A 6 9.526 -2.089 -5.378 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.682 -4.440 -4.781 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.530 -4.118 -6.281 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.247 -3.765 -5.819 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.604 -6.156 -3.480 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.152 -5.083 -5.008 1.00 0.00 H new ATOM 0 HE2 TYR A 6 10.508 -7.472 -2.675 1.00 0.00 H new ATOM 0 HH TYR A 6 12.693 -7.781 -2.725 1.00 0.00 H new ATOM 119 N GLY A 7 7.264 -1.575 -6.474 1.00 0.00 N ATOM 120 CA GLY A 7 6.106 -0.864 -6.976 1.00 0.00 C ATOM 121 C GLY A 7 6.525 0.399 -7.684 1.00 0.00 C ATOM 122 O GLY A 7 7.667 0.500 -8.139 1.00 0.00 O ATOM 0 H GLY A 7 7.920 -1.871 -7.197 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.549 -1.503 -7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.437 -0.620 -6.151 1.00 0.00 H new ATOM 126 N ASN A 8 5.625 1.365 -7.788 1.00 0.00 N ATOM 127 CA ASN A 8 5.950 2.620 -8.466 1.00 0.00 C ATOM 128 C ASN A 8 6.294 3.737 -7.474 1.00 0.00 C ATOM 129 O ASN A 8 6.370 4.911 -7.843 1.00 0.00 O ATOM 130 CB ASN A 8 4.817 3.046 -9.413 1.00 0.00 C ATOM 131 CG ASN A 8 3.581 3.573 -8.701 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.213 3.101 -7.626 1.00 0.00 O ATOM 133 ND2 ASN A 8 2.902 4.531 -9.327 1.00 0.00 N ATOM 0 H ASN A 8 4.676 1.311 -7.419 1.00 0.00 H new ATOM 0 HA ASN A 8 6.842 2.440 -9.066 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.191 3.816 -10.087 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.533 2.193 -10.030 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.044 4.899 -8.917 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.240 4.897 -10.217 1.00 0.00 H new ATOM 140 N ALA A 9 6.533 3.354 -6.223 1.00 0.00 N ATOM 141 CA ALA A 9 6.908 4.287 -5.168 1.00 0.00 C ATOM 142 C ALA A 9 8.423 4.247 -4.977 1.00 0.00 C ATOM 143 O ALA A 9 9.099 3.414 -5.585 1.00 0.00 O ATOM 144 CB ALA A 9 6.207 3.916 -3.871 1.00 0.00 C ATOM 0 H ALA A 9 6.472 2.384 -5.913 1.00 0.00 H new ATOM 0 HA ALA A 9 6.605 5.295 -5.450 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.493 4.619 -3.089 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.127 3.955 -4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.497 2.907 -3.576 1.00 0.00 H new ATOM 150 N ASP A 10 8.958 5.126 -4.141 1.00 0.00 N ATOM 151 CA ASP A 10 10.397 5.147 -3.896 1.00 0.00 C ATOM 152 C ASP A 10 10.717 4.363 -2.626 1.00 0.00 C ATOM 153 O ASP A 10 10.797 3.133 -2.642 1.00 0.00 O ATOM 154 CB ASP A 10 10.897 6.599 -3.793 1.00 0.00 C ATOM 155 CG ASP A 10 12.410 6.719 -3.784 1.00 0.00 C ATOM 156 OD1 ASP A 10 13.039 6.359 -2.770 1.00 0.00 O ATOM 157 OD2 ASP A 10 12.970 7.181 -4.797 1.00 0.00 O ATOM 0 H ASP A 10 8.426 5.827 -3.625 1.00 0.00 H new ATOM 0 HA ASP A 10 10.912 4.673 -4.731 1.00 0.00 H new ATOM 0 HB2 ASP A 10 10.500 7.172 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.499 7.048 -2.883 1.00 0.00 H new ATOM 162 N GLY A 11 10.892 5.078 -1.528 1.00 0.00 N ATOM 163 CA GLY A 11 11.192 4.447 -0.265 1.00 0.00 C ATOM 164 C GLY A 11 10.494 5.141 0.883 1.00 0.00 C ATOM 165 O GLY A 11 11.027 5.211 1.994 1.00 0.00 O ATOM 0 H GLY A 11 10.830 6.095 -1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.887 3.401 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.269 4.460 -0.098 1.00 0.00 H new ATOM 169 N GLU A 12 9.302 5.666 0.614 1.00 0.00 N ATOM 170 CA GLU A 12 8.530 6.367 1.630 1.00 0.00 C ATOM 171 C GLU A 12 7.861 5.373 2.574 1.00 0.00 C ATOM 172 O GLU A 12 8.182 4.186 2.572 1.00 0.00 O ATOM 173 CB GLU A 12 7.463 7.248 0.976 1.00 0.00 C ATOM 174 CG GLU A 12 7.992 8.160 -0.123 1.00 0.00 C ATOM 175 CD GLU A 12 9.177 8.991 0.314 1.00 0.00 C ATOM 176 OE1 GLU A 12 9.048 9.737 1.302 1.00 0.00 O ATOM 177 OE2 GLU A 12 10.235 8.905 -0.340 1.00 0.00 O ATOM 0 H GLU A 12 8.851 5.618 -0.300 1.00 0.00 H new ATOM 0 HA GLU A 12 9.213 6.996 2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.686 6.608 0.558 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.992 7.860 1.745 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.278 7.554 -0.983 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.192 8.824 -0.452 1.00 0.00 H new ATOM 184 N TYR A 13 6.933 5.860 3.382 1.00 0.00 N ATOM 185 CA TYR A 13 6.233 5.016 4.316 1.00 0.00 C ATOM 186 C TYR A 13 4.779 4.838 3.882 1.00 0.00 C ATOM 187 O TYR A 13 4.244 5.655 3.130 1.00 0.00 O ATOM 188 CB TYR A 13 6.352 5.623 5.715 1.00 0.00 C ATOM 189 CG TYR A 13 5.134 6.372 6.192 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.687 7.514 5.544 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.434 5.926 7.299 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.565 8.188 5.988 1.00 0.00 C ATOM 193 CE2 TYR A 13 3.316 6.593 7.752 1.00 0.00 C ATOM 194 CZ TYR A 13 2.885 7.723 7.094 1.00 0.00 C ATOM 195 OH TYR A 13 1.762 8.383 7.533 1.00 0.00 O ATOM 0 H TYR A 13 6.652 6.840 3.404 1.00 0.00 H new ATOM 0 HA TYR A 13 6.678 4.021 4.337 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.569 4.824 6.424 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.205 6.301 5.729 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.223 7.881 4.681 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.769 5.040 7.817 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.223 9.073 5.472 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.781 6.231 8.618 1.00 0.00 H new ATOM 0 HH TYR A 13 1.401 7.926 8.322 1.00 0.00 H new ATOM 205 N CYS A 14 4.145 3.769 4.346 1.00 0.00 N ATOM 206 CA CYS A 14 2.755 3.512 3.996 1.00 0.00 C ATOM 207 C CYS A 14 1.856 4.503 4.716 1.00 0.00 C ATOM 208 O CYS A 14 1.894 4.601 5.942 1.00 0.00 O ATOM 209 CB CYS A 14 2.343 2.093 4.368 1.00 0.00 C ATOM 210 SG CYS A 14 3.416 0.787 3.682 1.00 0.00 S ATOM 0 H CYS A 14 4.567 3.072 4.960 1.00 0.00 H new ATOM 0 HA CYS A 14 2.651 3.627 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.334 2.004 5.454 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.322 1.923 4.026 1.00 0.00 H new ATOM 215 N LYS A 15 1.060 5.233 3.953 1.00 0.00 N ATOM 216 CA LYS A 15 0.164 6.226 4.524 1.00 0.00 C ATOM 217 C LYS A 15 -1.067 5.559 5.117 1.00 0.00 C ATOM 218 O LYS A 15 -1.816 4.881 4.410 1.00 0.00 O ATOM 219 CB LYS A 15 -0.261 7.244 3.458 1.00 0.00 C ATOM 220 CG LYS A 15 -1.056 8.413 4.014 1.00 0.00 C ATOM 221 CD LYS A 15 -0.186 9.340 4.848 1.00 0.00 C ATOM 222 CE LYS A 15 -1.036 10.314 5.645 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.091 10.938 4.802 1.00 0.00 N ATOM 0 H LYS A 15 1.015 5.157 2.937 1.00 0.00 H new ATOM 0 HA LYS A 15 0.699 6.747 5.318 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.629 7.626 2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.859 6.736 2.701 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.501 8.974 3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.877 8.037 4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.432 8.752 5.526 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.492 9.892 4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.500 9.792 6.482 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.400 11.092 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.458 11.787 5.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.687 11.204 3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.866 10.260 4.657 1.00 0.00 H new ATOM 237 N PHE A 16 -1.272 5.749 6.414 1.00 0.00 N ATOM 238 CA PHE A 16 -2.417 5.163 7.095 1.00 0.00 C ATOM 239 C PHE A 16 -3.280 6.236 7.732 1.00 0.00 C ATOM 240 O PHE A 16 -2.778 7.117 8.430 1.00 0.00 O ATOM 241 CB PHE A 16 -1.969 4.168 8.163 1.00 0.00 C ATOM 242 CG PHE A 16 -1.189 3.016 7.609 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.597 2.385 6.445 1.00 0.00 C ATOM 244 CD2 PHE A 16 -0.059 2.553 8.253 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.891 1.318 5.932 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.652 1.487 7.748 1.00 0.00 C ATOM 247 CZ PHE A 16 0.240 0.863 6.584 1.00 0.00 C ATOM 0 H PHE A 16 -0.661 6.303 7.014 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.006 4.635 6.345 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.360 4.688 8.902 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.846 3.786 8.685 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.481 2.734 5.932 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.271 3.032 9.163 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.221 0.838 5.022 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.535 1.137 8.263 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.797 0.027 6.188 1.00 0.00 H new ATOM 257 N PRO A 17 -4.597 6.166 7.506 1.00 0.00 N ATOM 258 CA PRO A 17 -5.206 5.132 6.685 1.00 0.00 C ATOM 259 C PRO A 17 -5.288 5.551 5.222 1.00 0.00 C ATOM 260 O PRO A 17 -5.414 6.739 4.917 1.00 0.00 O ATOM 261 CB PRO A 17 -6.614 4.992 7.283 1.00 0.00 C ATOM 262 CG PRO A 17 -6.841 6.226 8.121 1.00 0.00 C ATOM 263 CD PRO A 17 -5.607 7.089 8.017 1.00 0.00 C ATOM 0 HA PRO A 17 -4.634 4.204 6.691 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.365 4.912 6.497 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.691 4.090 7.890 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.718 6.770 7.770 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.030 5.953 9.159 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.760 7.932 7.343 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.322 7.503 8.984 1.00 0.00 H new ATOM 271 N PHE A 18 -5.237 4.584 4.319 1.00 0.00 N ATOM 272 CA PHE A 18 -5.337 4.887 2.896 1.00 0.00 C ATOM 273 C PHE A 18 -6.687 4.422 2.369 1.00 0.00 C ATOM 274 O PHE A 18 -7.299 3.512 2.928 1.00 0.00 O ATOM 275 CB PHE A 18 -4.159 4.297 2.097 1.00 0.00 C ATOM 276 CG PHE A 18 -4.156 2.803 1.910 1.00 0.00 C ATOM 277 CD1 PHE A 18 -4.910 2.210 0.909 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.374 1.997 2.718 1.00 0.00 C ATOM 279 CE1 PHE A 18 -4.885 0.844 0.718 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.345 0.627 2.537 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.100 0.044 1.533 1.00 0.00 C ATOM 0 H PHE A 18 -5.128 3.594 4.540 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.272 5.967 2.762 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.147 4.764 1.112 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.232 4.580 2.596 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.525 2.826 0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.779 2.444 3.500 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.477 0.398 -0.067 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.733 0.011 3.179 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.077 -1.026 1.386 1.00 0.00 H new ATOM 291 N LEU A 19 -7.168 5.092 1.331 1.00 0.00 N ATOM 292 CA LEU A 19 -8.476 4.792 0.761 1.00 0.00 C ATOM 293 C LEU A 19 -8.397 3.828 -0.420 1.00 0.00 C ATOM 294 O LEU A 19 -7.786 4.127 -1.444 1.00 0.00 O ATOM 295 CB LEU A 19 -9.145 6.096 0.316 1.00 0.00 C ATOM 296 CG LEU A 19 -10.596 5.963 -0.140 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.509 5.694 1.049 1.00 0.00 C ATOM 298 CD2 LEU A 19 -11.029 7.222 -0.871 1.00 0.00 C ATOM 0 H LEU A 19 -6.670 5.850 0.864 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.065 4.302 1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.105 6.806 1.142 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.563 6.524 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.671 5.118 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.539 5.602 0.704 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.206 4.768 1.538 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.436 6.519 1.758 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.065 7.118 -1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.941 8.079 -0.203 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.392 7.374 -1.743 1.00 0.00 H new ATOM 310 N PHE A 20 -9.054 2.682 -0.278 1.00 0.00 N ATOM 311 CA PHE A 20 -9.102 1.680 -1.337 1.00 0.00 C ATOM 312 C PHE A 20 -10.552 1.321 -1.619 1.00 0.00 C ATOM 313 O PHE A 20 -11.165 0.579 -0.851 1.00 0.00 O ATOM 314 CB PHE A 20 -8.362 0.412 -0.926 1.00 0.00 C ATOM 315 CG PHE A 20 -8.037 -0.513 -2.061 1.00 0.00 C ATOM 316 CD1 PHE A 20 -8.079 -0.099 -3.387 1.00 0.00 C ATOM 317 CD2 PHE A 20 -7.700 -1.820 -1.784 1.00 0.00 C ATOM 318 CE1 PHE A 20 -7.784 -0.993 -4.405 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.408 -2.714 -2.791 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.450 -2.300 -4.105 1.00 0.00 C ATOM 0 H PHE A 20 -9.564 2.423 0.566 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.625 2.097 -2.224 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.435 0.693 -0.426 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.967 -0.127 -0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -8.342 0.921 -3.625 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.664 -2.151 -0.756 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -7.815 -0.667 -5.434 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.147 -3.734 -2.552 1.00 0.00 H new ATOM 0 HZ PHE A 20 -7.222 -2.996 -4.899 1.00 0.00 H new ATOM 330 N ASN A 21 -11.095 1.848 -2.711 1.00 0.00 N ATOM 331 CA ASN A 21 -12.489 1.593 -3.103 1.00 0.00 C ATOM 332 C ASN A 21 -13.472 1.976 -1.997 1.00 0.00 C ATOM 333 O ASN A 21 -14.532 1.364 -1.854 1.00 0.00 O ATOM 334 CB ASN A 21 -12.688 0.124 -3.486 1.00 0.00 C ATOM 335 CG ASN A 21 -12.126 -0.196 -4.853 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.966 0.096 -5.150 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.944 -0.807 -5.698 1.00 0.00 N ATOM 0 H ASN A 21 -10.590 2.462 -3.351 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.694 2.221 -3.970 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.208 -0.511 -2.741 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.752 -0.112 -3.469 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.620 -1.053 -6.633 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.897 -1.031 -5.413 1.00 0.00 H new ATOM 344 N GLY A 22 -13.123 2.994 -1.223 1.00 0.00 N ATOM 345 CA GLY A 22 -13.990 3.444 -0.152 1.00 0.00 C ATOM 346 C GLY A 22 -13.690 2.793 1.184 1.00 0.00 C ATOM 347 O GLY A 22 -14.306 3.132 2.195 1.00 0.00 O ATOM 0 H GLY A 22 -12.253 3.518 -1.318 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.896 4.525 -0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.026 3.238 -0.423 1.00 0.00 H new ATOM 351 N LYS A 23 -12.740 1.874 1.205 1.00 0.00 N ATOM 352 CA LYS A 23 -12.376 1.200 2.444 1.00 0.00 C ATOM 353 C LYS A 23 -11.041 1.739 2.953 1.00 0.00 C ATOM 354 O LYS A 23 -10.108 1.936 2.171 1.00 0.00 O ATOM 355 CB LYS A 23 -12.295 -0.317 2.218 1.00 0.00 C ATOM 356 CG LYS A 23 -12.306 -1.140 3.498 1.00 0.00 C ATOM 357 CD LYS A 23 -12.212 -2.631 3.203 1.00 0.00 C ATOM 358 CE LYS A 23 -12.203 -3.452 4.484 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.098 -4.914 4.221 1.00 0.00 N ATOM 0 H LYS A 23 -12.209 1.578 0.386 1.00 0.00 H new ATOM 0 HA LYS A 23 -13.142 1.395 3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.134 -0.625 1.594 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.385 -0.542 1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.472 -0.840 4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.220 -0.935 4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.054 -2.934 2.581 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.305 -2.834 2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.367 -3.137 5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.114 -3.252 5.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.096 -5.430 5.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.909 -5.223 3.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.216 -5.112 3.707 1.00 0.00 H new ATOM 373 N GLU A 24 -10.960 1.993 4.252 1.00 0.00 N ATOM 374 CA GLU A 24 -9.743 2.528 4.853 1.00 0.00 C ATOM 375 C GLU A 24 -8.901 1.427 5.481 1.00 0.00 C ATOM 376 O GLU A 24 -9.424 0.553 6.175 1.00 0.00 O ATOM 377 CB GLU A 24 -10.100 3.557 5.917 1.00 0.00 C ATOM 378 CG GLU A 24 -10.932 4.705 5.396 1.00 0.00 C ATOM 379 CD GLU A 24 -11.466 5.567 6.511 1.00 0.00 C ATOM 380 OE1 GLU A 24 -10.653 6.134 7.267 1.00 0.00 O ATOM 381 OE2 GLU A 24 -12.698 5.660 6.645 1.00 0.00 O ATOM 0 H GLU A 24 -11.723 1.837 4.911 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.160 2.997 4.061 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.644 3.061 6.721 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -9.181 3.953 6.350 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.328 5.315 4.724 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.764 4.313 4.810 1.00 0.00 H new ATOM 388 N TYR A 25 -7.597 1.481 5.245 1.00 0.00 N ATOM 389 CA TYR A 25 -6.675 0.496 5.795 1.00 0.00 C ATOM 390 C TYR A 25 -5.601 1.166 6.637 1.00 0.00 C ATOM 391 O TYR A 25 -4.905 2.071 6.173 1.00 0.00 O ATOM 392 CB TYR A 25 -6.010 -0.302 4.679 1.00 0.00 C ATOM 393 CG TYR A 25 -6.973 -1.108 3.839 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.626 -2.216 4.362 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.224 -0.760 2.522 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.501 -2.956 3.586 1.00 0.00 C ATOM 397 CE2 TYR A 25 -8.098 -1.492 1.741 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.732 -2.589 2.278 1.00 0.00 C ATOM 399 OH TYR A 25 -9.597 -3.323 1.501 1.00 0.00 O ATOM 0 H TYR A 25 -7.152 2.200 4.674 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.254 -0.178 6.426 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.466 0.385 4.031 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.275 -0.977 5.118 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.449 -2.504 5.388 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.727 0.100 2.097 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.001 -3.817 4.004 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.282 -1.205 0.716 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.647 -2.929 0.605 1.00 0.00 H new ATOM 409 N ASN A 26 -5.452 0.700 7.862 1.00 0.00 N ATOM 410 CA ASN A 26 -4.440 1.233 8.763 1.00 0.00 C ATOM 411 C ASN A 26 -3.224 0.326 8.769 1.00 0.00 C ATOM 412 O ASN A 26 -2.345 0.435 9.628 1.00 0.00 O ATOM 413 CB ASN A 26 -4.997 1.401 10.174 1.00 0.00 C ATOM 414 CG ASN A 26 -5.758 2.702 10.336 1.00 0.00 C ATOM 415 OD1 ASN A 26 -5.168 3.784 10.318 1.00 0.00 O ATOM 416 ND2 ASN A 26 -7.070 2.607 10.477 1.00 0.00 N ATOM 0 H ASN A 26 -6.019 -0.049 8.260 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.142 2.219 8.406 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.657 0.565 10.405 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.178 1.369 10.893 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.635 3.451 10.576 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.517 1.690 10.486 1.00 0.00 H new ATOM 423 N SER A 27 -3.185 -0.558 7.783 1.00 0.00 N ATOM 424 CA SER A 27 -2.094 -1.497 7.609 1.00 0.00 C ATOM 425 C SER A 27 -2.074 -1.985 6.168 1.00 0.00 C ATOM 426 O SER A 27 -2.923 -1.590 5.361 1.00 0.00 O ATOM 427 CB SER A 27 -2.231 -2.675 8.580 1.00 0.00 C ATOM 428 OG SER A 27 -3.528 -3.250 8.517 1.00 0.00 O ATOM 0 H SER A 27 -3.917 -0.642 7.077 1.00 0.00 H new ATOM 0 HA SER A 27 -1.152 -0.995 7.829 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.484 -3.432 8.343 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.031 -2.336 9.596 1.00 0.00 H new ATOM 0 HG SER A 27 -3.584 -4.000 9.146 1.00 0.00 H new ATOM 434 N CYS A 28 -1.120 -2.833 5.832 1.00 0.00 N ATOM 435 CA CYS A 28 -1.037 -3.350 4.475 1.00 0.00 C ATOM 436 C CYS A 28 -2.097 -4.418 4.247 1.00 0.00 C ATOM 437 O CYS A 28 -2.433 -5.177 5.156 1.00 0.00 O ATOM 438 CB CYS A 28 0.343 -3.933 4.194 1.00 0.00 C ATOM 439 SG CYS A 28 1.715 -2.735 4.288 1.00 0.00 S ATOM 0 H CYS A 28 -0.400 -3.176 6.468 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.210 -2.519 3.792 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.533 -4.738 4.904 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.337 -4.380 3.200 1.00 0.00 H new ATOM 444 N THR A 29 -2.612 -4.481 3.032 1.00 0.00 N ATOM 445 CA THR A 29 -3.622 -5.457 2.684 1.00 0.00 C ATOM 446 C THR A 29 -3.232 -6.149 1.381 1.00 0.00 C ATOM 447 O THR A 29 -2.429 -5.613 0.613 1.00 0.00 O ATOM 448 CB THR A 29 -4.995 -4.771 2.565 1.00 0.00 C ATOM 449 OG1 THR A 29 -6.025 -5.726 2.378 1.00 0.00 O ATOM 450 CG2 THR A 29 -5.084 -3.769 1.421 1.00 0.00 C ATOM 0 H THR A 29 -2.343 -3.862 2.267 1.00 0.00 H new ATOM 0 HA THR A 29 -3.692 -6.212 3.467 1.00 0.00 H new ATOM 0 HB THR A 29 -5.119 -4.232 3.504 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.528 -5.510 1.565 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.080 -3.327 1.401 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.342 -2.984 1.566 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.894 -4.278 0.476 1.00 0.00 H new ATOM 458 N ASP A 30 -3.792 -7.329 1.129 1.00 0.00 N ATOM 459 CA ASP A 30 -3.494 -8.062 -0.097 1.00 0.00 C ATOM 460 C ASP A 30 -4.679 -7.957 -1.042 1.00 0.00 C ATOM 461 O ASP A 30 -4.748 -8.652 -2.053 1.00 0.00 O ATOM 462 CB ASP A 30 -3.165 -9.527 0.171 1.00 0.00 C ATOM 463 CG ASP A 30 -2.672 -9.796 1.576 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.633 -9.233 1.966 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.328 -10.574 2.296 1.00 0.00 O ATOM 0 H ASP A 30 -4.450 -7.795 1.753 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.610 -7.614 -0.550 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.055 -10.129 -0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.406 -9.855 -0.539 1.00 0.00 H new ATOM 470 N THR A 31 -5.607 -7.069 -0.697 1.00 0.00 N ATOM 471 CA THR A 31 -6.806 -6.832 -1.495 1.00 0.00 C ATOM 472 C THR A 31 -6.414 -6.326 -2.882 1.00 0.00 C ATOM 473 O THR A 31 -5.416 -5.619 -3.028 1.00 0.00 O ATOM 474 CB THR A 31 -7.687 -5.808 -0.775 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.908 -6.202 0.569 1.00 0.00 O ATOM 476 CG2 THR A 31 -9.047 -5.603 -1.398 1.00 0.00 C ATOM 0 H THR A 31 -5.549 -6.494 0.143 1.00 0.00 H new ATOM 0 HA THR A 31 -7.363 -7.761 -1.616 1.00 0.00 H new ATOM 0 HB THR A 31 -7.132 -4.873 -0.850 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.471 -5.537 1.017 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.602 -4.862 -0.823 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.928 -5.253 -2.423 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.593 -6.546 -1.398 1.00 0.00 H new ATOM 484 N GLY A 32 -7.172 -6.709 -3.899 1.00 0.00 N ATOM 485 CA GLY A 32 -6.850 -6.298 -5.248 1.00 0.00 C ATOM 486 C GLY A 32 -5.942 -7.312 -5.911 1.00 0.00 C ATOM 487 O GLY A 32 -6.339 -7.989 -6.863 1.00 0.00 O ATOM 0 H GLY A 32 -8.002 -7.296 -3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.766 -6.187 -5.829 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.364 -5.323 -5.231 1.00 0.00 H new ATOM 491 N ARG A 33 -4.732 -7.443 -5.379 1.00 0.00 N ATOM 492 CA ARG A 33 -3.769 -8.404 -5.881 1.00 0.00 C ATOM 493 C ARG A 33 -4.114 -9.800 -5.361 1.00 0.00 C ATOM 494 O ARG A 33 -5.085 -9.971 -4.626 1.00 0.00 O ATOM 495 CB ARG A 33 -2.326 -8.033 -5.492 1.00 0.00 C ATOM 496 CG ARG A 33 -2.043 -7.844 -4.000 1.00 0.00 C ATOM 497 CD ARG A 33 -1.157 -8.957 -3.495 1.00 0.00 C ATOM 498 NE ARG A 33 0.146 -8.963 -4.173 1.00 0.00 N ATOM 499 CZ ARG A 33 1.058 -7.995 -4.100 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.860 -6.932 -3.333 1.00 0.00 N ATOM 501 NH2 ARG A 33 2.171 -8.103 -4.814 1.00 0.00 N ATOM 0 H ARG A 33 -4.397 -6.887 -4.592 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.824 -8.393 -6.970 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.662 -8.811 -5.868 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.061 -7.110 -6.008 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.561 -6.881 -3.832 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.980 -7.833 -3.443 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.008 -8.845 -2.421 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.652 -9.915 -3.650 1.00 0.00 H new ATOM 0 HE ARG A 33 0.371 -9.776 -4.747 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.001 -6.848 -2.790 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.567 -6.198 -3.286 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.319 -8.919 -5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.879 -7.370 -4.769 1.00 0.00 H new ATOM 515 N SER A 34 -3.340 -10.805 -5.747 1.00 0.00 N ATOM 516 CA SER A 34 -3.610 -12.171 -5.305 1.00 0.00 C ATOM 517 C SER A 34 -2.317 -12.952 -5.075 1.00 0.00 C ATOM 518 O SER A 34 -2.293 -14.176 -5.213 1.00 0.00 O ATOM 519 CB SER A 34 -4.484 -12.887 -6.341 1.00 0.00 C ATOM 520 OG SER A 34 -5.697 -12.179 -6.578 1.00 0.00 O ATOM 0 H SER A 34 -2.529 -10.705 -6.358 1.00 0.00 H new ATOM 0 HA SER A 34 -4.140 -12.121 -4.354 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.933 -12.989 -7.276 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.711 -13.895 -5.993 1.00 0.00 H new ATOM 0 HG SER A 34 -6.232 -12.660 -7.244 1.00 0.00 H new ATOM 526 N ASP A 35 -1.240 -12.244 -4.741 1.00 0.00 N ATOM 527 CA ASP A 35 0.041 -12.888 -4.523 1.00 0.00 C ATOM 528 C ASP A 35 0.342 -13.087 -3.054 1.00 0.00 C ATOM 529 O ASP A 35 1.416 -13.564 -2.691 1.00 0.00 O ATOM 530 CB ASP A 35 1.143 -12.067 -5.141 1.00 0.00 C ATOM 531 CG ASP A 35 0.756 -11.465 -6.465 1.00 0.00 C ATOM 532 OD1 ASP A 35 0.503 -12.228 -7.414 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.689 -10.227 -6.545 1.00 0.00 O ATOM 0 H ASP A 35 -1.234 -11.232 -4.618 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.013 -13.870 -4.993 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.423 -11.269 -4.453 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.024 -12.695 -5.277 1.00 0.00 H new ATOM 538 N GLY A 36 -0.597 -12.710 -2.214 1.00 0.00 N ATOM 539 CA GLY A 36 -0.410 -12.847 -0.782 1.00 0.00 C ATOM 540 C GLY A 36 0.524 -11.798 -0.201 1.00 0.00 C ATOM 541 O GLY A 36 0.583 -11.621 1.015 1.00 0.00 O ATOM 0 H GLY A 36 -1.492 -12.309 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.378 -12.777 -0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.012 -13.839 -0.566 1.00 0.00 H new ATOM 545 N PHE A 37 1.256 -11.103 -1.068 1.00 0.00 N ATOM 546 CA PHE A 37 2.179 -10.068 -0.628 1.00 0.00 C ATOM 547 C PHE A 37 1.380 -8.821 -0.264 1.00 0.00 C ATOM 548 O PHE A 37 0.482 -8.410 -0.998 1.00 0.00 O ATOM 549 CB PHE A 37 3.235 -9.771 -1.708 1.00 0.00 C ATOM 550 CG PHE A 37 4.340 -10.785 -1.773 1.00 0.00 C ATOM 551 CD1 PHE A 37 4.076 -12.091 -2.147 1.00 0.00 C ATOM 552 CD2 PHE A 37 5.644 -10.430 -1.466 1.00 0.00 C ATOM 553 CE1 PHE A 37 5.093 -13.023 -2.218 1.00 0.00 C ATOM 554 CE2 PHE A 37 6.661 -11.358 -1.532 1.00 0.00 C ATOM 555 CZ PHE A 37 6.385 -12.658 -1.911 1.00 0.00 C ATOM 0 H PHE A 37 1.226 -11.240 -2.078 1.00 0.00 H new ATOM 0 HA PHE A 37 2.722 -10.412 0.252 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.743 -9.721 -2.679 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.667 -8.788 -1.519 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.064 -12.384 -2.386 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.866 -9.415 -1.172 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.875 -14.038 -2.514 1.00 0.00 H new ATOM 0 HE2 PHE A 37 7.673 -11.069 -1.288 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.181 -13.386 -1.966 1.00 0.00 H new ATOM 565 N LEU A 38 1.679 -8.251 0.887 1.00 0.00 N ATOM 566 CA LEU A 38 0.955 -7.082 1.368 1.00 0.00 C ATOM 567 C LEU A 38 1.438 -5.801 0.693 1.00 0.00 C ATOM 568 O LEU A 38 2.642 -5.580 0.548 1.00 0.00 O ATOM 569 CB LEU A 38 1.112 -6.942 2.883 1.00 0.00 C ATOM 570 CG LEU A 38 0.702 -8.156 3.730 1.00 0.00 C ATOM 571 CD1 LEU A 38 1.799 -9.207 3.744 1.00 0.00 C ATOM 572 CD2 LEU A 38 0.365 -7.726 5.147 1.00 0.00 C ATOM 0 H LEU A 38 2.419 -8.576 1.510 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.096 -7.229 1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.156 -6.713 3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.524 -6.084 3.209 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.186 -8.598 3.278 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.482 -10.055 4.351 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.995 -9.542 2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.708 -8.778 4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.077 -8.599 5.733 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.237 -7.255 5.602 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.461 -7.015 5.125 1.00 0.00 H new ATOM 584 N TRP A 39 0.500 -4.940 0.314 1.00 0.00 N ATOM 585 CA TRP A 39 0.850 -3.670 -0.305 1.00 0.00 C ATOM 586 C TRP A 39 0.212 -2.523 0.458 1.00 0.00 C ATOM 587 O TRP A 39 -0.637 -2.736 1.324 1.00 0.00 O ATOM 588 CB TRP A 39 0.453 -3.608 -1.791 1.00 0.00 C ATOM 589 CG TRP A 39 -1.032 -3.569 -2.057 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.886 -4.640 -2.139 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.848 -2.399 -2.275 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.159 -4.208 -2.396 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.163 -2.845 -2.486 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.596 -1.023 -2.318 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.214 -1.972 -2.729 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.653 -0.158 -2.563 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.943 -0.640 -2.764 1.00 0.00 C ATOM 0 H TRP A 39 -0.502 -5.098 0.424 1.00 0.00 H new ATOM 0 HA TRP A 39 1.935 -3.579 -0.261 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.909 -2.724 -2.236 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.875 -4.475 -2.300 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.596 -5.673 -2.018 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.976 -4.809 -2.503 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.598 -0.642 -2.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.217 -2.340 -2.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.472 0.906 -2.598 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.745 0.058 -2.952 1.00 0.00 H new ATOM 608 N CYS A 40 0.629 -1.309 0.147 1.00 0.00 N ATOM 609 CA CYS A 40 0.106 -0.135 0.818 1.00 0.00 C ATOM 610 C CYS A 40 0.209 1.075 -0.090 1.00 0.00 C ATOM 611 O CYS A 40 0.970 1.063 -1.059 1.00 0.00 O ATOM 612 CB CYS A 40 0.890 0.112 2.104 1.00 0.00 C ATOM 613 SG CYS A 40 2.665 0.441 1.828 1.00 0.00 S ATOM 0 H CYS A 40 1.330 -1.111 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.943 -0.302 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.450 0.959 2.631 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.787 -0.756 2.755 1.00 0.00 H new ATOM 618 N SER A 41 -0.545 2.111 0.222 1.00 0.00 N ATOM 619 CA SER A 41 -0.516 3.325 -0.567 1.00 0.00 C ATOM 620 C SER A 41 0.414 4.341 0.085 1.00 0.00 C ATOM 621 O SER A 41 0.753 4.220 1.265 1.00 0.00 O ATOM 622 CB SER A 41 -1.929 3.898 -0.713 1.00 0.00 C ATOM 623 OG SER A 41 -1.947 5.056 -1.534 1.00 0.00 O ATOM 0 H SER A 41 -1.185 2.136 1.016 1.00 0.00 H new ATOM 0 HA SER A 41 -0.139 3.095 -1.563 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.586 3.140 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.324 4.145 0.272 1.00 0.00 H new ATOM 0 HG SER A 41 -2.298 5.814 -1.022 1.00 0.00 H new ATOM 629 N THR A 42 0.812 5.337 -0.682 1.00 0.00 N ATOM 630 CA THR A 42 1.694 6.382 -0.190 1.00 0.00 C ATOM 631 C THR A 42 0.877 7.653 0.031 1.00 0.00 C ATOM 632 O THR A 42 1.307 8.585 0.717 1.00 0.00 O ATOM 633 CB THR A 42 2.825 6.627 -1.193 1.00 0.00 C ATOM 634 OG1 THR A 42 3.304 5.394 -1.711 1.00 0.00 O ATOM 635 CG2 THR A 42 4.013 7.353 -0.599 1.00 0.00 C ATOM 0 H THR A 42 0.536 5.446 -1.658 1.00 0.00 H new ATOM 0 HA THR A 42 2.143 6.078 0.755 1.00 0.00 H new ATOM 0 HB THR A 42 2.388 7.252 -1.971 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.025 5.566 -2.352 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.775 7.492 -1.366 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.695 8.325 -0.223 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.426 6.765 0.221 1.00 0.00 H new ATOM 643 N THR A 43 -0.310 7.662 -0.555 1.00 0.00 N ATOM 644 CA THR A 43 -1.227 8.785 -0.451 1.00 0.00 C ATOM 645 C THR A 43 -2.556 8.318 0.134 1.00 0.00 C ATOM 646 O THR A 43 -2.808 7.113 0.225 1.00 0.00 O ATOM 647 CB THR A 43 -1.458 9.386 -1.842 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.951 8.396 -2.730 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.206 9.957 -2.468 1.00 0.00 C ATOM 0 H THR A 43 -0.665 6.889 -1.117 1.00 0.00 H new ATOM 0 HA THR A 43 -0.796 9.541 0.205 1.00 0.00 H new ATOM 0 HB THR A 43 -2.174 10.194 -1.692 1.00 0.00 H new ATOM 0 HG1 THR A 43 -2.883 8.595 -2.957 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.444 10.365 -3.450 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.190 10.749 -1.832 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.540 9.169 -2.573 1.00 0.00 H new ATOM 657 N TYR A 44 -3.416 9.261 0.500 1.00 0.00 N ATOM 658 CA TYR A 44 -4.723 8.910 1.032 1.00 0.00 C ATOM 659 C TYR A 44 -5.602 8.444 -0.115 1.00 0.00 C ATOM 660 O TYR A 44 -6.245 7.398 -0.040 1.00 0.00 O ATOM 661 CB TYR A 44 -5.367 10.096 1.761 1.00 0.00 C ATOM 662 CG TYR A 44 -6.807 9.849 2.181 1.00 0.00 C ATOM 663 CD1 TYR A 44 -7.149 8.766 2.988 1.00 0.00 C ATOM 664 CD2 TYR A 44 -7.826 10.700 1.767 1.00 0.00 C ATOM 665 CE1 TYR A 44 -8.460 8.543 3.366 1.00 0.00 C ATOM 666 CE2 TYR A 44 -9.136 10.482 2.142 1.00 0.00 C ATOM 667 CZ TYR A 44 -9.448 9.404 2.940 1.00 0.00 C ATOM 668 OH TYR A 44 -10.754 9.187 3.315 1.00 0.00 O ATOM 0 H TYR A 44 -3.233 10.263 0.439 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.610 8.109 1.763 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.775 10.331 2.646 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.332 10.971 1.112 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -6.377 8.089 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.588 11.547 1.141 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.708 7.699 3.992 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -9.914 11.154 1.811 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.325 9.885 2.931 1.00 0.00 H new ATOM 678 N ASN A 45 -5.587 9.214 -1.195 1.00 0.00 N ATOM 679 CA ASN A 45 -6.352 8.870 -2.379 1.00 0.00 C ATOM 680 C ASN A 45 -5.491 7.978 -3.274 1.00 0.00 C ATOM 681 O ASN A 45 -4.567 8.458 -3.934 1.00 0.00 O ATOM 682 CB ASN A 45 -6.762 10.146 -3.125 1.00 0.00 C ATOM 683 CG ASN A 45 -7.792 9.954 -4.197 1.00 0.00 C ATOM 684 OD1 ASN A 45 -8.031 8.741 -4.627 1.00 0.00 O flip ATOM 685 ND2 ASN A 45 -8.367 10.930 -4.675 1.00 0.00 N flip ATOM 0 H ASN A 45 -5.053 10.080 -1.272 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.259 8.335 -2.097 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.144 10.865 -2.400 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.872 10.588 -3.573 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.163 11.865 -4.322 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.048 10.804 -5.424 1.00 0.00 H new ATOM 692 N PHE A 46 -5.779 6.683 -3.282 1.00 0.00 N ATOM 693 CA PHE A 46 -5.011 5.733 -4.087 1.00 0.00 C ATOM 694 C PHE A 46 -5.547 5.670 -5.516 1.00 0.00 C ATOM 695 O PHE A 46 -4.807 5.388 -6.455 1.00 0.00 O ATOM 696 CB PHE A 46 -5.032 4.342 -3.437 1.00 0.00 C ATOM 697 CG PHE A 46 -4.286 3.295 -4.232 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.898 3.207 -4.170 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.964 2.416 -5.062 1.00 0.00 C ATOM 700 CE1 PHE A 46 -2.218 2.267 -4.912 1.00 0.00 C ATOM 701 CE2 PHE A 46 -4.281 1.476 -5.806 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.910 1.401 -5.729 1.00 0.00 C ATOM 0 H PHE A 46 -6.536 6.264 -2.743 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.978 6.079 -4.131 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.597 4.409 -2.440 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.067 4.023 -3.312 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.348 3.884 -3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.041 2.468 -5.127 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.141 2.209 -4.853 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.823 0.799 -6.449 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.376 0.663 -6.309 1.00 0.00 H new ATOM 712 N GLU A 47 -6.834 5.941 -5.664 1.00 0.00 N ATOM 713 CA GLU A 47 -7.497 5.925 -6.965 1.00 0.00 C ATOM 714 C GLU A 47 -6.857 6.915 -7.939 1.00 0.00 C ATOM 715 O GLU A 47 -6.521 6.565 -9.070 1.00 0.00 O ATOM 716 CB GLU A 47 -8.972 6.285 -6.773 1.00 0.00 C ATOM 717 CG GLU A 47 -9.804 6.243 -8.043 1.00 0.00 C ATOM 718 CD GLU A 47 -11.179 6.820 -7.829 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.902 6.312 -6.953 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.532 7.790 -8.523 1.00 0.00 O ATOM 0 H GLU A 47 -7.451 6.179 -4.888 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.395 4.926 -7.389 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.408 5.600 -6.046 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.035 7.286 -6.346 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.295 6.799 -8.830 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.892 5.212 -8.387 1.00 0.00 H new ATOM 727 N LYS A 48 -6.731 8.159 -7.494 1.00 0.00 N ATOM 728 CA LYS A 48 -6.175 9.225 -8.321 1.00 0.00 C ATOM 729 C LYS A 48 -4.646 9.190 -8.390 1.00 0.00 C ATOM 730 O LYS A 48 -4.071 9.271 -9.475 1.00 0.00 O ATOM 731 CB LYS A 48 -6.644 10.594 -7.788 1.00 0.00 C ATOM 732 CG LYS A 48 -5.770 11.787 -8.187 1.00 0.00 C ATOM 733 CD LYS A 48 -6.190 13.050 -7.457 1.00 0.00 C ATOM 734 CE LYS A 48 -5.990 12.912 -5.956 1.00 0.00 C ATOM 735 NZ LYS A 48 -6.290 14.180 -5.249 1.00 0.00 N ATOM 0 H LYS A 48 -7.008 8.457 -6.559 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.542 9.068 -9.335 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.659 10.774 -8.141 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.689 10.546 -6.700 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.726 11.566 -7.964 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.839 11.947 -9.263 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.611 13.896 -7.827 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -7.238 13.264 -7.668 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.634 12.120 -5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.962 12.614 -5.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.144 14.051 -4.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.659 14.929 -5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.279 14.450 -5.425 1.00 0.00 H new ATOM 749 N ASP A 49 -3.989 9.110 -7.238 1.00 0.00 N ATOM 750 CA ASP A 49 -2.532 9.114 -7.194 1.00 0.00 C ATOM 751 C ASP A 49 -1.951 7.805 -7.704 1.00 0.00 C ATOM 752 O ASP A 49 -1.168 7.789 -8.656 1.00 0.00 O ATOM 753 CB ASP A 49 -2.045 9.399 -5.772 1.00 0.00 C ATOM 754 CG ASP A 49 -2.253 10.840 -5.369 1.00 0.00 C ATOM 755 OD1 ASP A 49 -3.415 11.254 -5.197 1.00 0.00 O ATOM 756 OD2 ASP A 49 -1.248 11.562 -5.233 1.00 0.00 O ATOM 0 H ASP A 49 -4.440 9.042 -6.326 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.182 9.907 -7.854 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.573 8.750 -5.073 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.986 9.153 -5.698 1.00 0.00 H new ATOM 761 N GLY A 50 -2.348 6.713 -7.080 1.00 0.00 N ATOM 762 CA GLY A 50 -1.874 5.403 -7.492 1.00 0.00 C ATOM 763 C GLY A 50 -0.457 5.087 -7.037 1.00 0.00 C ATOM 764 O GLY A 50 0.198 4.222 -7.613 1.00 0.00 O ATOM 0 H GLY A 50 -2.994 6.705 -6.290 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.549 4.643 -7.098 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.919 5.337 -8.579 1.00 0.00 H new ATOM 768 N LYS A 51 0.019 5.764 -5.997 1.00 0.00 N ATOM 769 CA LYS A 51 1.361 5.501 -5.476 1.00 0.00 C ATOM 770 C LYS A 51 1.302 4.342 -4.497 1.00 0.00 C ATOM 771 O LYS A 51 0.735 4.472 -3.410 1.00 0.00 O ATOM 772 CB LYS A 51 1.956 6.730 -4.773 1.00 0.00 C ATOM 773 CG LYS A 51 2.386 7.849 -5.703 1.00 0.00 C ATOM 774 CD LYS A 51 1.230 8.760 -6.086 1.00 0.00 C ATOM 775 CE LYS A 51 1.708 9.955 -6.901 1.00 0.00 C ATOM 776 NZ LYS A 51 0.608 10.910 -7.211 1.00 0.00 N ATOM 0 H LYS A 51 -0.496 6.492 -5.501 1.00 0.00 H new ATOM 0 HA LYS A 51 2.004 5.256 -6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.219 7.122 -4.072 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.818 6.413 -4.186 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.166 8.439 -5.221 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.822 7.421 -6.605 1.00 0.00 H new ATOM 0 HD2 LYS A 51 0.496 8.196 -6.661 1.00 0.00 H new ATOM 0 HD3 LYS A 51 0.727 9.111 -5.185 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.492 10.475 -6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.152 9.602 -7.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.012 11.817 -7.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.013 10.520 -7.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.029 11.061 -6.360 1.00 0.00 H new ATOM 790 N TYR A 52 1.872 3.208 -4.872 1.00 0.00 N ATOM 791 CA TYR A 52 1.848 2.045 -4.011 1.00 0.00 C ATOM 792 C TYR A 52 3.194 1.362 -3.959 1.00 0.00 C ATOM 793 O TYR A 52 4.085 1.628 -4.764 1.00 0.00 O ATOM 794 CB TYR A 52 0.792 1.045 -4.501 1.00 0.00 C ATOM 795 CG TYR A 52 1.189 0.270 -5.743 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.929 -0.907 -5.648 1.00 0.00 C ATOM 797 CD2 TYR A 52 0.833 0.716 -7.007 1.00 0.00 C ATOM 798 CE1 TYR A 52 2.297 -1.611 -6.775 1.00 0.00 C ATOM 799 CE2 TYR A 52 1.198 0.013 -8.139 1.00 0.00 C ATOM 800 CZ TYR A 52 1.929 -1.148 -8.017 1.00 0.00 C ATOM 801 OH TYR A 52 2.292 -1.850 -9.142 1.00 0.00 O ATOM 0 H TYR A 52 2.353 3.072 -5.761 1.00 0.00 H new ATOM 0 HA TYR A 52 1.597 2.388 -3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.580 0.338 -3.699 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.134 1.584 -4.704 1.00 0.00 H new ATOM 0 HD1 TYR A 52 2.219 -1.274 -4.675 1.00 0.00 H new ATOM 0 HD2 TYR A 52 0.262 1.627 -7.108 1.00 0.00 H new ATOM 0 HE1 TYR A 52 2.871 -2.521 -6.683 1.00 0.00 H new ATOM 0 HE2 TYR A 52 0.911 0.373 -9.116 1.00 0.00 H new ATOM 0 HH TYR A 52 1.953 -1.390 -9.938 1.00 0.00 H new ATOM 811 N GLY A 53 3.308 0.454 -3.017 1.00 0.00 N ATOM 812 CA GLY A 53 4.505 -0.311 -2.856 1.00 0.00 C ATOM 813 C GLY A 53 4.289 -1.443 -1.893 1.00 0.00 C ATOM 814 O GLY A 53 3.270 -1.487 -1.198 1.00 0.00 O ATOM 0 H GLY A 53 2.572 0.232 -2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.823 -0.705 -3.821 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.307 0.332 -2.494 1.00 0.00 H new ATOM 818 N PHE A 54 5.219 -2.373 -1.849 1.00 0.00 N ATOM 819 CA PHE A 54 5.088 -3.511 -0.962 1.00 0.00 C ATOM 820 C PHE A 54 5.817 -3.222 0.341 1.00 0.00 C ATOM 821 O PHE A 54 6.909 -2.655 0.332 1.00 0.00 O ATOM 822 CB PHE A 54 5.629 -4.770 -1.635 1.00 0.00 C ATOM 823 CG PHE A 54 4.954 -5.073 -2.951 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.766 -4.443 -3.305 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.515 -5.972 -3.835 1.00 0.00 C ATOM 826 CE1 PHE A 54 3.158 -4.704 -4.515 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.912 -6.239 -5.049 1.00 0.00 C ATOM 828 CZ PHE A 54 3.733 -5.603 -5.392 1.00 0.00 C ATOM 0 H PHE A 54 6.069 -2.365 -2.413 1.00 0.00 H new ATOM 0 HA PHE A 54 4.035 -3.683 -0.738 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.700 -4.655 -1.801 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.500 -5.618 -0.963 1.00 0.00 H new ATOM 0 HD1 PHE A 54 3.313 -3.739 -2.623 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.436 -6.473 -3.575 1.00 0.00 H new ATOM 0 HE1 PHE A 54 2.235 -4.207 -4.776 1.00 0.00 H new ATOM 0 HE2 PHE A 54 5.362 -6.945 -5.731 1.00 0.00 H new ATOM 0 HZ PHE A 54 3.263 -5.809 -6.343 1.00 0.00 H new ATOM 838 N CYS A 55 5.199 -3.566 1.460 1.00 0.00 N ATOM 839 CA CYS A 55 5.794 -3.288 2.767 1.00 0.00 C ATOM 840 C CYS A 55 6.533 -4.482 3.411 1.00 0.00 C ATOM 841 O CYS A 55 7.525 -4.261 4.105 1.00 0.00 O ATOM 842 CB CYS A 55 4.728 -2.759 3.736 1.00 0.00 C ATOM 843 SG CYS A 55 3.341 -3.910 3.999 1.00 0.00 S ATOM 0 H CYS A 55 4.294 -4.034 1.495 1.00 0.00 H new ATOM 0 HA CYS A 55 6.556 -2.532 2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.197 -2.544 4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.338 -1.816 3.353 1.00 0.00 H new ATOM 848 N PRO A 56 6.088 -5.758 3.242 1.00 0.00 N ATOM 849 CA PRO A 56 6.771 -6.895 3.875 1.00 0.00 C ATOM 850 C PRO A 56 8.155 -7.163 3.299 1.00 0.00 C ATOM 851 O PRO A 56 8.329 -7.262 2.083 1.00 0.00 O ATOM 852 CB PRO A 56 5.847 -8.078 3.608 1.00 0.00 C ATOM 853 CG PRO A 56 5.075 -7.694 2.395 1.00 0.00 C ATOM 854 CD PRO A 56 4.911 -6.203 2.468 1.00 0.00 C ATOM 0 HA PRO A 56 6.945 -6.703 4.934 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.415 -8.993 3.442 1.00 0.00 H new ATOM 0 HB3 PRO A 56 5.186 -8.262 4.455 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.603 -7.985 1.487 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.106 -8.193 2.374 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.891 -5.753 1.475 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.979 -5.926 2.962 1.00 0.00 H new ATOM 862 N HIS A 57 9.125 -7.294 4.189 1.00 0.00 N ATOM 863 CA HIS A 57 10.498 -7.573 3.801 1.00 0.00 C ATOM 864 C HIS A 57 10.893 -8.945 4.326 1.00 0.00 C ATOM 865 O HIS A 57 11.297 -9.824 3.563 1.00 0.00 O ATOM 866 CB HIS A 57 11.441 -6.497 4.357 1.00 0.00 C ATOM 867 CG HIS A 57 12.825 -6.534 3.781 1.00 0.00 C ATOM 868 ND1 HIS A 57 13.829 -5.687 4.194 1.00 0.00 N ATOM 869 CD2 HIS A 57 13.367 -7.305 2.804 1.00 0.00 C ATOM 870 CE1 HIS A 57 14.925 -5.931 3.498 1.00 0.00 C ATOM 871 NE2 HIS A 57 14.672 -6.910 2.651 1.00 0.00 N ATOM 0 H HIS A 57 8.984 -7.210 5.196 1.00 0.00 H new ATOM 0 HA HIS A 57 10.577 -7.563 2.714 1.00 0.00 H new ATOM 0 HB2 HIS A 57 11.007 -5.516 4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 57 11.507 -6.612 5.439 1.00 0.00 H new ATOM 0 HD2 HIS A 57 12.865 -8.084 2.250 1.00 0.00 H new ATOM 0 HE1 HIS A 57 15.868 -5.416 3.604 1.00 0.00 H new ATOM 0 HE2 HIS A 57 15.338 -7.309 1.990 1.00 0.00 H new ATOM 879 N GLU A 58 10.755 -9.119 5.635 1.00 0.00 N ATOM 880 CA GLU A 58 11.072 -10.372 6.287 1.00 0.00 C ATOM 881 C GLU A 58 10.013 -10.694 7.337 1.00 0.00 C ATOM 882 O GLU A 58 10.306 -10.794 8.530 1.00 0.00 O ATOM 883 CB GLU A 58 12.462 -10.311 6.923 1.00 0.00 C ATOM 884 CG GLU A 58 12.728 -9.056 7.748 1.00 0.00 C ATOM 885 CD GLU A 58 14.124 -9.029 8.317 1.00 0.00 C ATOM 886 OE1 GLU A 58 15.083 -8.975 7.525 1.00 0.00 O ATOM 887 OE2 GLU A 58 14.266 -9.063 9.551 1.00 0.00 O ATOM 0 H GLU A 58 10.420 -8.393 6.269 1.00 0.00 H new ATOM 0 HA GLU A 58 11.077 -11.166 5.540 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.594 -11.184 7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.211 -10.377 6.134 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.575 -8.175 7.124 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.005 -8.999 8.562 1.00 0.00 H new ATOM 894 N ALA A 59 8.775 -10.841 6.887 1.00 0.00 N ATOM 895 CA ALA A 59 7.670 -11.138 7.781 1.00 0.00 C ATOM 896 C ALA A 59 7.234 -12.586 7.637 1.00 0.00 C ATOM 897 O ALA A 59 8.005 -13.382 7.068 1.00 0.00 O ATOM 898 CB ALA A 59 6.499 -10.213 7.503 1.00 0.00 C ATOM 0 H ALA A 59 8.512 -10.759 5.905 1.00 0.00 H new ATOM 0 HA ALA A 59 8.011 -10.979 8.804 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.680 -10.449 8.182 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.808 -9.179 7.654 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.167 -10.346 6.473 1.00 0.00 H new TER 904 ALA A 59