USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 542 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 34 TYR OH : rot -116:sc= 1.04 USER MOD Set 1.2: A 36 SER OG : rot 80:sc= 2.56 USER MOD Set 2.1: A 29 HIS : no HE2:sc= -0.0509 K(o=0.67,f=-0.83) USER MOD Set 2.2: A 60 HIS : no HD1:sc= -0.477 K(o=0.67,f=-1.3) USER MOD Set 2.3: A 61 THR OG1 : rot 88:sc= 1.19 USER MOD Set 3.1: A 15 CYS SG : rot 180:sc= -0.345 USER MOD Set 3.2: A 17 SER OG : rot 180:sc=0.000744 USER MOD Set 3.3: A 18 CYS SG : rot -97:sc= -0.0209 USER MOD Set 4.1: A 13 MET CE :methyl -176:sc= -0.817 (180deg=-0.846) USER MOD Set 4.2: A 42 ASN : amide:sc= -0.28 K(o=-1.1,f=-3.2) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.914 X(o=-0.91,f=-1.2) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 44:sc= 1.06 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 29:sc= 0.086 USER MOD Single : A 41 THR OG1 : rot 42:sc= 0.802 USER MOD Single : A 43 LYS NZ :NH3+ -173:sc= -0.121 (180deg=-0.214) USER MOD Single : A 45 HIS : no HE2:sc= -1.66 K(o=-1.7,f=-4.3!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 150:sc= 0 USER MOD Single : A 64 SER OG : rot 67:sc= 1.19 USER MOD Single : A 70 SER OG : rot -41:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 -8.859 -0.907 -6.137 1.00 1.35 N ATOM 47 CA VAL A 5 -7.923 0.197 -6.312 1.00 1.37 C ATOM 48 C VAL A 5 -7.966 1.045 -5.045 1.00 1.36 C ATOM 49 O VAL A 5 -8.880 1.858 -4.898 1.00 1.80 O ATOM 50 CB VAL A 5 -8.307 1.035 -7.549 1.00 1.60 C ATOM 51 CG1 VAL A 5 -7.227 2.091 -7.815 1.00 2.77 C ATOM 52 CG2 VAL A 5 -8.474 0.159 -8.795 1.00 2.26 C ATOM 0 HA VAL A 5 -6.913 -0.179 -6.476 1.00 1.37 H new ATOM 0 HB VAL A 5 -9.262 1.517 -7.340 1.00 1.60 H new ATOM 0 HG11 VAL A 5 -7.502 2.681 -8.690 1.00 2.77 H new ATOM 0 HG12 VAL A 5 -7.138 2.747 -6.949 1.00 2.77 H new ATOM 0 HG13 VAL A 5 -6.272 1.597 -7.996 1.00 2.77 H new ATOM 0 HG21 VAL A 5 -8.744 0.784 -9.646 1.00 2.26 H new ATOM 0 HG22 VAL A 5 -7.537 -0.356 -9.006 1.00 2.26 H new ATOM 0 HG23 VAL A 5 -9.260 -0.576 -8.620 1.00 2.26 H new ATOM 62 N LEU A 6 -7.019 0.844 -4.121 1.00 0.98 N ATOM 63 CA LEU A 6 -6.955 1.615 -2.885 1.00 0.94 C ATOM 64 C LEU A 6 -5.643 2.397 -2.837 1.00 0.93 C ATOM 65 O LEU A 6 -4.551 1.828 -2.897 1.00 1.01 O ATOM 66 CB LEU A 6 -7.119 0.727 -1.647 1.00 1.00 C ATOM 67 CG LEU A 6 -8.557 0.204 -1.444 1.00 1.44 C ATOM 68 CD1 LEU A 6 -8.898 -0.984 -2.354 1.00 2.79 C ATOM 69 CD2 LEU A 6 -8.752 -0.199 0.022 1.00 1.92 C ATOM 0 H LEU A 6 -6.282 0.145 -4.213 1.00 0.98 H new ATOM 0 HA LEU A 6 -7.788 2.317 -2.875 1.00 0.94 H new ATOM 0 HB2 LEU A 6 -6.441 -0.123 -1.728 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -6.819 1.291 -0.764 1.00 1.00 H new ATOM 0 HG LEU A 6 -9.233 1.015 -1.714 1.00 1.44 H new ATOM 0 HD11 LEU A 6 -9.922 -1.306 -2.164 1.00 2.79 H new ATOM 0 HD12 LEU A 6 -8.800 -0.683 -3.397 1.00 2.79 H new ATOM 0 HD13 LEU A 6 -8.215 -1.808 -2.148 1.00 2.79 H new ATOM 0 HD21 LEU A 6 -9.767 -0.568 0.166 1.00 1.92 H new ATOM 0 HD22 LEU A 6 -8.041 -0.983 0.282 1.00 1.92 H new ATOM 0 HD23 LEU A 6 -8.587 0.667 0.663 1.00 1.92 H new ATOM 81 N GLU A 7 -5.776 3.717 -2.733 1.00 0.93 N ATOM 82 CA GLU A 7 -4.712 4.687 -2.615 1.00 0.93 C ATOM 83 C GLU A 7 -4.447 4.894 -1.123 1.00 0.95 C ATOM 84 O GLU A 7 -5.061 5.751 -0.479 1.00 1.47 O ATOM 85 CB GLU A 7 -5.112 6.007 -3.292 1.00 1.00 C ATOM 86 CG GLU A 7 -5.715 5.857 -4.702 1.00 1.10 C ATOM 87 CD GLU A 7 -7.178 5.418 -4.691 1.00 2.55 C ATOM 88 OE1 GLU A 7 -7.736 5.233 -3.586 1.00 4.22 O ATOM 89 OE2 GLU A 7 -7.748 5.249 -5.785 1.00 3.38 O ATOM 0 H GLU A 7 -6.696 4.158 -2.730 1.00 0.93 H new ATOM 0 HA GLU A 7 -3.809 4.333 -3.112 1.00 0.93 H new ATOM 0 HB2 GLU A 7 -5.834 6.520 -2.657 1.00 1.00 H new ATOM 0 HB3 GLU A 7 -4.232 6.647 -3.355 1.00 1.00 H new ATOM 0 HG2 GLU A 7 -5.632 6.808 -5.228 1.00 1.10 H new ATOM 0 HG3 GLU A 7 -5.129 5.130 -5.264 1.00 1.10 H new ATOM 96 N LEU A 8 -3.530 4.105 -0.572 1.00 0.77 N ATOM 97 CA LEU A 8 -3.073 4.300 0.790 1.00 1.04 C ATOM 98 C LEU A 8 -2.014 5.391 0.729 1.00 0.84 C ATOM 99 O LEU A 8 -0.922 5.197 0.201 1.00 0.87 O ATOM 100 CB LEU A 8 -2.567 2.980 1.379 1.00 1.41 C ATOM 101 CG LEU A 8 -3.745 2.021 1.619 1.00 1.12 C ATOM 102 CD1 LEU A 8 -3.244 0.580 1.716 1.00 1.67 C ATOM 103 CD2 LEU A 8 -4.509 2.333 2.910 1.00 2.57 C ATOM 0 H LEU A 8 -3.090 3.322 -1.055 1.00 0.77 H new ATOM 0 HA LEU A 8 -3.873 4.615 1.460 1.00 1.04 H new ATOM 0 HB2 LEU A 8 -1.848 2.522 0.700 1.00 1.41 H new ATOM 0 HB3 LEU A 8 -2.044 3.168 2.317 1.00 1.41 H new ATOM 0 HG LEU A 8 -4.418 2.151 0.771 1.00 1.12 H new ATOM 0 HD11 LEU A 8 -4.088 -0.088 1.886 1.00 1.67 H new ATOM 0 HD12 LEU A 8 -2.745 0.305 0.787 1.00 1.67 H new ATOM 0 HD13 LEU A 8 -2.541 0.494 2.545 1.00 1.67 H new ATOM 0 HD21 LEU A 8 -5.329 1.625 3.028 1.00 2.57 H new ATOM 0 HD22 LEU A 8 -3.833 2.251 3.761 1.00 2.57 H new ATOM 0 HD23 LEU A 8 -4.909 3.346 2.861 1.00 2.57 H new ATOM 115 N VAL A 9 -2.372 6.576 1.203 1.00 0.70 N ATOM 116 CA VAL A 9 -1.528 7.753 1.154 1.00 0.59 C ATOM 117 C VAL A 9 -0.510 7.604 2.289 1.00 0.56 C ATOM 118 O VAL A 9 -0.861 7.800 3.446 1.00 0.70 O ATOM 119 CB VAL A 9 -2.389 9.026 1.250 1.00 0.79 C ATOM 120 CG1 VAL A 9 -1.553 10.251 0.891 1.00 1.21 C ATOM 121 CG2 VAL A 9 -3.571 9.002 0.277 1.00 1.38 C ATOM 0 H VAL A 9 -3.277 6.746 1.641 1.00 0.70 H new ATOM 0 HA VAL A 9 -0.990 7.846 0.210 1.00 0.59 H new ATOM 0 HB VAL A 9 -2.757 9.069 2.275 1.00 0.79 H new ATOM 0 HG11 VAL A 9 -2.171 11.146 0.962 1.00 1.21 H new ATOM 0 HG12 VAL A 9 -0.714 10.334 1.581 1.00 1.21 H new ATOM 0 HG13 VAL A 9 -1.177 10.149 -0.127 1.00 1.21 H new ATOM 0 HG21 VAL A 9 -4.148 9.921 0.383 1.00 1.38 H new ATOM 0 HG22 VAL A 9 -3.200 8.922 -0.745 1.00 1.38 H new ATOM 0 HG23 VAL A 9 -4.208 8.146 0.500 1.00 1.38 H new ATOM 131 N VAL A 10 0.723 7.199 1.971 1.00 0.57 N ATOM 132 CA VAL A 10 1.709 6.704 2.919 1.00 0.57 C ATOM 133 C VAL A 10 2.538 7.862 3.457 1.00 0.55 C ATOM 134 O VAL A 10 3.595 8.207 2.927 1.00 0.70 O ATOM 135 CB VAL A 10 2.556 5.587 2.288 1.00 0.68 C ATOM 136 CG1 VAL A 10 1.776 4.270 2.305 1.00 0.80 C ATOM 137 CG2 VAL A 10 2.993 5.885 0.854 1.00 0.88 C ATOM 0 H VAL A 10 1.068 7.210 1.011 1.00 0.57 H new ATOM 0 HA VAL A 10 1.205 6.253 3.774 1.00 0.57 H new ATOM 0 HB VAL A 10 3.461 5.516 2.892 1.00 0.68 H new ATOM 0 HG11 VAL A 10 2.382 3.483 1.856 1.00 0.80 H new ATOM 0 HG12 VAL A 10 1.537 4.002 3.334 1.00 0.80 H new ATOM 0 HG13 VAL A 10 0.853 4.386 1.737 1.00 0.80 H new ATOM 0 HG21 VAL A 10 3.586 5.053 0.474 1.00 0.88 H new ATOM 0 HG22 VAL A 10 2.112 6.019 0.226 1.00 0.88 H new ATOM 0 HG23 VAL A 10 3.592 6.795 0.838 1.00 0.88 H new ATOM 147 N ARG A 11 2.048 8.470 4.534 1.00 0.47 N ATOM 148 CA ARG A 11 2.676 9.636 5.115 1.00 0.55 C ATOM 149 C ARG A 11 3.877 9.135 5.910 1.00 0.58 C ATOM 150 O ARG A 11 3.734 8.661 7.037 1.00 1.13 O ATOM 151 CB ARG A 11 1.683 10.427 5.982 1.00 0.71 C ATOM 152 CG ARG A 11 0.291 10.604 5.354 1.00 1.36 C ATOM 153 CD ARG A 11 0.279 10.964 3.862 1.00 3.07 C ATOM 154 NE ARG A 11 0.999 12.208 3.552 1.00 4.48 N ATOM 155 CZ ARG A 11 1.336 12.611 2.311 1.00 6.58 C ATOM 156 NH1 ARG A 11 1.320 11.765 1.274 1.00 7.64 N ATOM 157 NH2 ARG A 11 1.692 13.883 2.103 1.00 8.00 N ATOM 0 H ARG A 11 1.206 8.163 5.022 1.00 0.47 H new ATOM 0 HA ARG A 11 3.005 10.334 4.346 1.00 0.55 H new ATOM 0 HB2 ARG A 11 1.574 9.921 6.941 1.00 0.71 H new ATOM 0 HB3 ARG A 11 2.103 11.412 6.187 1.00 0.71 H new ATOM 0 HG2 ARG A 11 -0.270 9.680 5.491 1.00 1.36 H new ATOM 0 HG3 ARG A 11 -0.239 11.383 5.902 1.00 1.36 H new ATOM 0 HD2 ARG A 11 0.724 10.146 3.296 1.00 3.07 H new ATOM 0 HD3 ARG A 11 -0.754 11.059 3.528 1.00 3.07 H new ATOM 0 HE ARG A 11 1.262 12.809 4.333 1.00 4.48 H new ATOM 0 HH11 ARG A 11 1.049 10.792 1.414 1.00 7.64 H new ATOM 0 HH12 ARG A 11 1.579 12.093 0.344 1.00 7.64 H new ATOM 0 HH21 ARG A 11 1.707 14.542 2.881 1.00 8.00 H new ATOM 0 HH22 ARG A 11 1.948 14.194 1.166 1.00 8.00 H new ATOM 171 N GLY A 12 5.052 9.185 5.282 1.00 0.54 N ATOM 172 CA GLY A 12 6.294 8.788 5.915 1.00 0.55 C ATOM 173 C GLY A 12 7.409 8.531 4.905 1.00 0.50 C ATOM 174 O GLY A 12 8.558 8.859 5.193 1.00 0.63 O ATOM 0 H GLY A 12 5.162 9.503 4.319 1.00 0.54 H new ATOM 0 HA2 GLY A 12 6.609 9.567 6.609 1.00 0.55 H new ATOM 0 HA3 GLY A 12 6.126 7.886 6.503 1.00 0.55 H new ATOM 178 N MET A 13 7.113 7.923 3.746 1.00 0.52 N ATOM 179 CA MET A 13 8.194 7.549 2.845 1.00 0.63 C ATOM 180 C MET A 13 8.832 8.784 2.202 1.00 0.80 C ATOM 181 O MET A 13 8.251 9.869 2.223 1.00 1.22 O ATOM 182 CB MET A 13 7.733 6.505 1.826 1.00 1.00 C ATOM 183 CG MET A 13 6.719 6.985 0.797 1.00 1.06 C ATOM 184 SD MET A 13 6.488 5.778 -0.530 1.00 1.34 S ATOM 185 CE MET A 13 5.426 6.751 -1.597 1.00 1.07 C ATOM 0 H MET A 13 6.173 7.691 3.427 1.00 0.52 H new ATOM 0 HA MET A 13 8.980 7.072 3.430 1.00 0.63 H new ATOM 0 HB2 MET A 13 8.609 6.130 1.297 1.00 1.00 H new ATOM 0 HB3 MET A 13 7.302 5.663 2.367 1.00 1.00 H new ATOM 0 HG2 MET A 13 5.764 7.173 1.288 1.00 1.06 H new ATOM 0 HG3 MET A 13 7.052 7.932 0.373 1.00 1.06 H new ATOM 0 HE1 MET A 13 5.112 6.146 -2.448 1.00 1.07 H new ATOM 0 HE2 MET A 13 4.548 7.075 -1.039 1.00 1.07 H new ATOM 0 HE3 MET A 13 5.971 7.625 -1.954 1.00 1.07 H new ATOM 195 N THR A 14 10.040 8.617 1.657 1.00 0.86 N ATOM 196 CA THR A 14 10.851 9.734 1.188 1.00 1.15 C ATOM 197 C THR A 14 11.681 9.404 -0.058 1.00 1.02 C ATOM 198 O THR A 14 11.818 10.275 -0.916 1.00 1.16 O ATOM 199 CB THR A 14 11.684 10.299 2.355 1.00 1.72 C ATOM 200 OG1 THR A 14 12.453 11.408 1.937 1.00 2.37 O ATOM 201 CG2 THR A 14 12.625 9.270 2.988 1.00 2.39 C ATOM 0 H THR A 14 10.479 7.705 1.531 1.00 0.86 H new ATOM 0 HA THR A 14 10.178 10.521 0.847 1.00 1.15 H new ATOM 0 HB THR A 14 10.956 10.598 3.109 1.00 1.72 H new ATOM 0 HG1 THR A 14 12.972 11.750 2.695 1.00 2.37 H new ATOM 0 HG21 THR A 14 13.180 9.737 3.802 1.00 2.39 H new ATOM 0 HG22 THR A 14 12.042 8.435 3.378 1.00 2.39 H new ATOM 0 HG23 THR A 14 13.324 8.905 2.235 1.00 2.39 H new ATOM 209 N CYS A 15 12.231 8.189 -0.189 1.00 1.01 N ATOM 210 CA CYS A 15 13.155 7.866 -1.272 1.00 0.98 C ATOM 211 C CYS A 15 12.922 6.455 -1.812 1.00 0.91 C ATOM 212 O CYS A 15 12.140 5.680 -1.258 1.00 0.81 O ATOM 213 CB CYS A 15 14.589 8.046 -0.763 1.00 1.10 C ATOM 214 SG CYS A 15 15.128 6.784 0.414 1.00 1.69 S ATOM 0 H CYS A 15 12.047 7.414 0.448 1.00 1.01 H new ATOM 0 HA CYS A 15 12.981 8.544 -2.108 1.00 0.98 H new ATOM 0 HB2 CYS A 15 15.267 8.043 -1.616 1.00 1.10 H new ATOM 0 HB3 CYS A 15 14.674 9.025 -0.292 1.00 1.10 H new ATOM 0 HG CYS A 15 16.352 7.026 0.780 1.00 1.69 H new ATOM 219 N ALA A 16 13.638 6.122 -2.891 1.00 1.01 N ATOM 220 CA ALA A 16 13.596 4.826 -3.555 1.00 1.03 C ATOM 221 C ALA A 16 13.688 3.671 -2.554 1.00 0.95 C ATOM 222 O ALA A 16 12.977 2.672 -2.678 1.00 0.93 O ATOM 223 CB ALA A 16 14.730 4.742 -4.580 1.00 1.18 C ATOM 0 H ALA A 16 14.283 6.774 -3.337 1.00 1.01 H new ATOM 0 HA ALA A 16 12.637 4.733 -4.064 1.00 1.03 H new ATOM 0 HB1 ALA A 16 14.700 3.773 -5.078 1.00 1.18 H new ATOM 0 HB2 ALA A 16 14.611 5.534 -5.320 1.00 1.18 H new ATOM 0 HB3 ALA A 16 15.688 4.860 -4.073 1.00 1.18 H new ATOM 229 N SER A 17 14.566 3.810 -1.557 1.00 0.96 N ATOM 230 CA SER A 17 14.729 2.821 -0.510 1.00 0.98 C ATOM 231 C SER A 17 13.415 2.558 0.228 1.00 0.84 C ATOM 232 O SER A 17 13.134 1.417 0.579 1.00 0.94 O ATOM 233 CB SER A 17 15.842 3.255 0.444 1.00 1.22 C ATOM 234 OG SER A 17 16.984 3.613 -0.312 1.00 1.82 O ATOM 0 H SER A 17 15.182 4.617 -1.461 1.00 0.96 H new ATOM 0 HA SER A 17 15.019 1.875 -0.967 1.00 0.98 H new ATOM 0 HB2 SER A 17 15.511 4.099 1.049 1.00 1.22 H new ATOM 0 HB3 SER A 17 16.085 2.445 1.132 1.00 1.22 H new ATOM 0 HG SER A 17 17.702 3.894 0.293 1.00 1.82 H new ATOM 240 N CYS A 18 12.608 3.593 0.470 1.00 0.72 N ATOM 241 CA CYS A 18 11.283 3.405 1.033 1.00 0.63 C ATOM 242 C CYS A 18 10.355 2.766 -0.003 1.00 0.63 C ATOM 243 O CYS A 18 9.725 1.748 0.281 1.00 0.73 O ATOM 244 CB CYS A 18 10.725 4.740 1.521 1.00 0.63 C ATOM 245 SG CYS A 18 11.734 5.630 2.732 1.00 0.72 S ATOM 0 H CYS A 18 12.854 4.565 0.283 1.00 0.72 H new ATOM 0 HA CYS A 18 11.351 2.732 1.888 1.00 0.63 H new ATOM 0 HB2 CYS A 18 10.577 5.387 0.656 1.00 0.63 H new ATOM 0 HB3 CYS A 18 9.742 4.562 1.958 1.00 0.63 H new ATOM 0 HG CYS A 18 11.297 5.378 3.930 1.00 0.72 H new ATOM 250 N VAL A 19 10.276 3.361 -1.199 1.00 0.56 N ATOM 251 CA VAL A 19 9.397 2.935 -2.284 1.00 0.54 C ATOM 252 C VAL A 19 9.460 1.421 -2.414 1.00 0.54 C ATOM 253 O VAL A 19 8.455 0.723 -2.267 1.00 0.51 O ATOM 254 CB VAL A 19 9.814 3.625 -3.601 1.00 0.62 C ATOM 255 CG1 VAL A 19 9.110 3.096 -4.859 1.00 0.74 C ATOM 256 CG2 VAL A 19 9.583 5.131 -3.505 1.00 0.60 C ATOM 0 H VAL A 19 10.840 4.176 -1.441 1.00 0.56 H new ATOM 0 HA VAL A 19 8.369 3.224 -2.064 1.00 0.54 H new ATOM 0 HB VAL A 19 10.872 3.390 -3.717 1.00 0.62 H new ATOM 0 HG11 VAL A 19 9.468 3.641 -5.733 1.00 0.74 H new ATOM 0 HG12 VAL A 19 9.328 2.035 -4.979 1.00 0.74 H new ATOM 0 HG13 VAL A 19 8.034 3.236 -4.760 1.00 0.74 H new ATOM 0 HG21 VAL A 19 9.881 5.605 -4.440 1.00 0.60 H new ATOM 0 HG22 VAL A 19 8.527 5.326 -3.320 1.00 0.60 H new ATOM 0 HG23 VAL A 19 10.176 5.539 -2.686 1.00 0.60 H new ATOM 266 N HIS A 20 10.670 0.915 -2.650 1.00 0.63 N ATOM 267 CA HIS A 20 10.850 -0.487 -2.914 1.00 0.67 C ATOM 268 C HIS A 20 10.596 -1.352 -1.673 1.00 0.66 C ATOM 269 O HIS A 20 10.258 -2.525 -1.819 1.00 0.70 O ATOM 270 CB HIS A 20 12.169 -0.701 -3.666 1.00 0.78 C ATOM 271 CG HIS A 20 13.491 -0.499 -2.961 1.00 0.97 C ATOM 272 ND1 HIS A 20 14.695 -0.338 -3.609 1.00 1.30 N ATOM 273 CD2 HIS A 20 13.769 -0.647 -1.630 1.00 0.94 C ATOM 274 CE1 HIS A 20 15.671 -0.391 -2.685 1.00 1.44 C ATOM 275 NE2 HIS A 20 15.157 -0.589 -1.462 1.00 1.22 N ATOM 0 H HIS A 20 11.529 1.464 -2.661 1.00 0.63 H new ATOM 0 HA HIS A 20 10.080 -0.854 -3.593 1.00 0.67 H new ATOM 0 HB2 HIS A 20 12.160 -1.722 -4.049 1.00 0.78 H new ATOM 0 HB3 HIS A 20 12.159 -0.036 -4.530 1.00 0.78 H new ATOM 0 HD2 HIS A 20 13.042 -0.785 -0.843 1.00 0.94 H new ATOM 0 HE1 HIS A 20 16.725 -0.288 -2.899 1.00 1.44 H new ATOM 0 HE2 HIS A 20 15.673 -0.679 -0.587 1.00 1.22 H new ATOM 283 N LYS A 21 10.696 -0.791 -0.456 1.00 0.65 N ATOM 284 CA LYS A 21 10.330 -1.517 0.749 1.00 0.69 C ATOM 285 C LYS A 21 8.825 -1.709 0.724 1.00 0.58 C ATOM 286 O LYS A 21 8.367 -2.837 0.880 1.00 0.64 O ATOM 287 CB LYS A 21 10.766 -0.802 2.039 1.00 0.84 C ATOM 288 CG LYS A 21 12.272 -0.894 2.304 1.00 1.15 C ATOM 289 CD LYS A 21 12.671 -2.198 3.004 1.00 2.63 C ATOM 290 CE LYS A 21 14.182 -2.173 3.277 1.00 3.61 C ATOM 291 NZ LYS A 21 14.652 -3.409 3.936 1.00 5.29 N ATOM 0 H LYS A 21 11.027 0.160 -0.292 1.00 0.65 H new ATOM 0 HA LYS A 21 10.852 -2.474 0.757 1.00 0.69 H new ATOM 0 HB2 LYS A 21 10.478 0.248 1.979 1.00 0.84 H new ATOM 0 HB3 LYS A 21 10.229 -1.232 2.884 1.00 0.84 H new ATOM 0 HG2 LYS A 21 12.809 -0.815 1.359 1.00 1.15 H new ATOM 0 HG3 LYS A 21 12.581 -0.048 2.918 1.00 1.15 H new ATOM 0 HD2 LYS A 21 12.121 -2.308 3.938 1.00 2.63 H new ATOM 0 HD3 LYS A 21 12.415 -3.054 2.380 1.00 2.63 H new ATOM 0 HE2 LYS A 21 14.717 -2.039 2.337 1.00 3.61 H new ATOM 0 HE3 LYS A 21 14.422 -1.315 3.905 1.00 3.61 H new ATOM 0 HZ1 LYS A 21 15.677 -3.347 4.100 1.00 5.29 H new ATOM 0 HZ2 LYS A 21 14.162 -3.525 4.846 1.00 5.29 H new ATOM 0 HZ3 LYS A 21 14.448 -4.227 3.326 1.00 5.29 H new ATOM 305 N ILE A 22 8.057 -0.633 0.507 1.00 0.49 N ATOM 306 CA ILE A 22 6.611 -0.778 0.415 1.00 0.43 C ATOM 307 C ILE A 22 6.279 -1.783 -0.683 1.00 0.45 C ATOM 308 O ILE A 22 5.636 -2.788 -0.402 1.00 0.52 O ATOM 309 CB ILE A 22 5.860 0.553 0.223 1.00 0.43 C ATOM 310 CG1 ILE A 22 6.379 1.620 1.193 1.00 0.48 C ATOM 311 CG2 ILE A 22 4.359 0.294 0.439 1.00 0.76 C ATOM 312 CD1 ILE A 22 5.490 2.859 1.293 1.00 0.52 C ATOM 0 H ILE A 22 8.406 0.319 0.396 1.00 0.49 H new ATOM 0 HA ILE A 22 6.257 -1.153 1.376 1.00 0.43 H new ATOM 0 HB ILE A 22 6.028 0.931 -0.786 1.00 0.43 H new ATOM 0 HG12 ILE A 22 6.479 1.177 2.184 1.00 0.48 H new ATOM 0 HG13 ILE A 22 7.377 1.926 0.879 1.00 0.48 H new ATOM 0 HG21 ILE A 22 3.807 1.224 0.308 1.00 0.76 H new ATOM 0 HG22 ILE A 22 4.009 -0.441 -0.285 1.00 0.76 H new ATOM 0 HG23 ILE A 22 4.197 -0.085 1.448 1.00 0.76 H new ATOM 0 HD11 ILE A 22 5.927 3.565 1.999 1.00 0.52 H new ATOM 0 HD12 ILE A 22 5.410 3.329 0.313 1.00 0.52 H new ATOM 0 HD13 ILE A 22 4.498 2.568 1.638 1.00 0.52 H new ATOM 324 N GLU A 23 6.732 -1.550 -1.914 1.00 0.46 N ATOM 325 CA GLU A 23 6.363 -2.397 -3.041 1.00 0.50 C ATOM 326 C GLU A 23 6.734 -3.863 -2.787 1.00 0.57 C ATOM 327 O GLU A 23 5.865 -4.735 -2.850 1.00 0.55 O ATOM 328 CB GLU A 23 6.975 -1.842 -4.332 1.00 0.66 C ATOM 329 CG GLU A 23 6.346 -0.476 -4.641 1.00 1.15 C ATOM 330 CD GLU A 23 6.995 0.253 -5.809 1.00 1.40 C ATOM 331 OE1 GLU A 23 8.082 -0.187 -6.237 1.00 2.18 O ATOM 332 OE2 GLU A 23 6.380 1.256 -6.236 1.00 2.16 O ATOM 0 H GLU A 23 7.356 -0.780 -2.154 1.00 0.46 H new ATOM 0 HA GLU A 23 5.279 -2.382 -3.158 1.00 0.50 H new ATOM 0 HB2 GLU A 23 8.055 -1.742 -4.223 1.00 0.66 H new ATOM 0 HB3 GLU A 23 6.800 -2.532 -5.158 1.00 0.66 H new ATOM 0 HG2 GLU A 23 5.287 -0.615 -4.856 1.00 1.15 H new ATOM 0 HG3 GLU A 23 6.411 0.152 -3.752 1.00 1.15 H new ATOM 339 N SER A 24 8.006 -4.127 -2.468 1.00 0.67 N ATOM 340 CA SER A 24 8.492 -5.483 -2.243 1.00 0.76 C ATOM 341 C SER A 24 7.781 -6.130 -1.053 1.00 0.77 C ATOM 342 O SER A 24 7.490 -7.326 -1.079 1.00 0.90 O ATOM 343 CB SER A 24 10.012 -5.481 -2.037 1.00 0.86 C ATOM 344 OG SER A 24 10.527 -6.800 -2.065 1.00 1.91 O ATOM 0 H SER A 24 8.720 -3.407 -2.360 1.00 0.67 H new ATOM 0 HA SER A 24 8.267 -6.077 -3.129 1.00 0.76 H new ATOM 0 HB2 SER A 24 10.488 -4.884 -2.815 1.00 0.86 H new ATOM 0 HB3 SER A 24 10.253 -5.012 -1.083 1.00 0.86 H new ATOM 0 HG SER A 24 11.498 -6.775 -1.933 1.00 1.91 H new ATOM 350 N SER A 25 7.526 -5.363 0.012 1.00 0.71 N ATOM 351 CA SER A 25 6.809 -5.876 1.167 1.00 0.80 C ATOM 352 C SER A 25 5.390 -6.261 0.746 1.00 0.68 C ATOM 353 O SER A 25 4.966 -7.388 0.978 1.00 0.74 O ATOM 354 CB SER A 25 6.831 -4.845 2.301 1.00 0.95 C ATOM 355 OG SER A 25 6.177 -5.345 3.456 1.00 1.41 O ATOM 0 H SER A 25 7.808 -4.386 0.091 1.00 0.71 H new ATOM 0 HA SER A 25 7.296 -6.773 1.550 1.00 0.80 H new ATOM 0 HB2 SER A 25 7.862 -4.589 2.545 1.00 0.95 H new ATOM 0 HB3 SER A 25 6.344 -3.927 1.972 1.00 0.95 H new ATOM 0 HG SER A 25 6.064 -4.621 4.107 1.00 1.41 H new ATOM 361 N LEU A 26 4.659 -5.337 0.120 1.00 0.63 N ATOM 362 CA LEU A 26 3.286 -5.529 -0.325 1.00 0.64 C ATOM 363 C LEU A 26 3.120 -6.847 -1.077 1.00 0.74 C ATOM 364 O LEU A 26 2.195 -7.601 -0.780 1.00 0.93 O ATOM 365 CB LEU A 26 2.832 -4.334 -1.177 1.00 0.58 C ATOM 366 CG LEU A 26 2.050 -3.261 -0.398 1.00 0.94 C ATOM 367 CD1 LEU A 26 0.583 -3.672 -0.269 1.00 1.87 C ATOM 368 CD2 LEU A 26 2.595 -2.931 0.998 1.00 1.26 C ATOM 0 H LEU A 26 5.021 -4.408 -0.096 1.00 0.63 H new ATOM 0 HA LEU A 26 2.646 -5.584 0.556 1.00 0.64 H new ATOM 0 HB2 LEU A 26 3.709 -3.871 -1.629 1.00 0.58 H new ATOM 0 HB3 LEU A 26 2.209 -4.700 -1.993 1.00 0.58 H new ATOM 0 HG LEU A 26 2.167 -2.352 -0.989 1.00 0.94 H new ATOM 0 HD11 LEU A 26 0.038 -2.907 0.284 1.00 1.87 H new ATOM 0 HD12 LEU A 26 0.147 -3.782 -1.262 1.00 1.87 H new ATOM 0 HD13 LEU A 26 0.516 -4.621 0.264 1.00 1.87 H new ATOM 0 HD21 LEU A 26 1.972 -2.165 1.460 1.00 1.26 H new ATOM 0 HD22 LEU A 26 2.582 -3.829 1.615 1.00 1.26 H new ATOM 0 HD23 LEU A 26 3.618 -2.564 0.912 1.00 1.26 H new ATOM 380 N THR A 27 4.027 -7.156 -2.009 1.00 0.81 N ATOM 381 CA THR A 27 3.959 -8.393 -2.775 1.00 1.11 C ATOM 382 C THR A 27 3.910 -9.675 -1.917 1.00 1.63 C ATOM 383 O THR A 27 3.543 -10.725 -2.438 1.00 2.66 O ATOM 384 CB THR A 27 5.087 -8.428 -3.818 1.00 1.52 C ATOM 385 OG1 THR A 27 6.204 -7.680 -3.386 1.00 2.11 O ATOM 386 CG2 THR A 27 4.615 -7.794 -5.129 1.00 1.35 C ATOM 0 H THR A 27 4.819 -6.559 -2.248 1.00 0.81 H new ATOM 0 HA THR A 27 2.999 -8.388 -3.292 1.00 1.11 H new ATOM 0 HB THR A 27 5.359 -9.474 -3.957 1.00 1.52 H new ATOM 0 HG1 THR A 27 6.389 -7.882 -2.445 1.00 2.11 H new ATOM 0 HG21 THR A 27 5.423 -7.825 -5.860 1.00 1.35 H new ATOM 0 HG22 THR A 27 3.758 -8.347 -5.513 1.00 1.35 H new ATOM 0 HG23 THR A 27 4.328 -6.758 -4.949 1.00 1.35 H new ATOM 394 N LYS A 28 4.234 -9.622 -0.616 1.00 1.58 N ATOM 395 CA LYS A 28 4.019 -10.752 0.287 1.00 1.96 C ATOM 396 C LYS A 28 2.548 -11.191 0.290 1.00 1.56 C ATOM 397 O LYS A 28 2.239 -12.374 0.424 1.00 1.73 O ATOM 398 CB LYS A 28 4.499 -10.404 1.711 1.00 2.68 C ATOM 399 CG LYS A 28 3.513 -9.513 2.492 1.00 3.52 C ATOM 400 CD LYS A 28 4.149 -8.803 3.695 1.00 4.28 C ATOM 401 CE LYS A 28 4.690 -9.777 4.748 1.00 4.29 C ATOM 402 NZ LYS A 28 5.216 -9.055 5.925 1.00 5.21 N ATOM 0 H LYS A 28 4.647 -8.803 -0.169 1.00 1.58 H new ATOM 0 HA LYS A 28 4.609 -11.593 -0.076 1.00 1.96 H new ATOM 0 HB2 LYS A 28 4.661 -11.327 2.267 1.00 2.68 H new ATOM 0 HB3 LYS A 28 5.462 -9.897 1.648 1.00 2.68 H new ATOM 0 HG2 LYS A 28 3.099 -8.765 1.816 1.00 3.52 H new ATOM 0 HG3 LYS A 28 2.680 -10.125 2.840 1.00 3.52 H new ATOM 0 HD2 LYS A 28 4.962 -8.166 3.346 1.00 4.28 H new ATOM 0 HD3 LYS A 28 3.409 -8.151 4.158 1.00 4.28 H new ATOM 0 HE2 LYS A 28 3.897 -10.457 5.060 1.00 4.29 H new ATOM 0 HE3 LYS A 28 5.480 -10.388 4.310 1.00 4.29 H new ATOM 0 HZ1 LYS A 28 5.575 -9.740 6.620 1.00 5.21 H new ATOM 0 HZ2 LYS A 28 5.988 -8.425 5.629 1.00 5.21 H new ATOM 0 HZ3 LYS A 28 4.455 -8.491 6.355 1.00 5.21 H new ATOM 416 N HIS A 29 1.633 -10.223 0.199 1.00 1.32 N ATOM 417 CA HIS A 29 0.207 -10.468 0.265 1.00 1.57 C ATOM 418 C HIS A 29 -0.250 -11.040 -1.071 1.00 1.28 C ATOM 419 O HIS A 29 -0.464 -10.286 -2.011 1.00 1.61 O ATOM 420 CB HIS A 29 -0.524 -9.156 0.566 1.00 2.00 C ATOM 421 CG HIS A 29 -0.212 -8.564 1.917 1.00 1.13 C ATOM 422 ND1 HIS A 29 -0.664 -9.026 3.133 1.00 2.10 N ATOM 423 CD2 HIS A 29 0.426 -7.375 2.141 1.00 1.12 C ATOM 424 CE1 HIS A 29 -0.307 -8.125 4.066 1.00 3.07 C ATOM 425 NE2 HIS A 29 0.371 -7.108 3.511 1.00 2.36 N ATOM 0 H HIS A 29 1.873 -9.239 0.076 1.00 1.32 H new ATOM 0 HA HIS A 29 -0.020 -11.179 1.059 1.00 1.57 H new ATOM 0 HB2 HIS A 29 -0.269 -8.428 -0.204 1.00 2.00 H new ATOM 0 HB3 HIS A 29 -1.598 -9.329 0.498 1.00 2.00 H new ATOM 0 HD1 HIS A 29 -1.176 -9.893 3.296 1.00 2.10 H new ATOM 0 HD2 HIS A 29 0.890 -6.752 1.391 1.00 1.12 H new ATOM 0 HE1 HIS A 29 -0.535 -8.209 5.118 1.00 3.07 H new ATOM 433 N ARG A 30 -0.443 -12.357 -1.157 1.00 1.14 N ATOM 434 CA ARG A 30 -0.874 -13.026 -2.384 1.00 1.29 C ATOM 435 C ARG A 30 -2.119 -12.384 -3.019 1.00 1.71 C ATOM 436 O ARG A 30 -2.284 -12.438 -4.233 1.00 3.51 O ATOM 437 CB ARG A 30 -1.120 -14.515 -2.112 1.00 1.62 C ATOM 438 CG ARG A 30 0.170 -15.243 -1.709 1.00 2.33 C ATOM 439 CD ARG A 30 -0.103 -16.742 -1.537 1.00 2.85 C ATOM 440 NE ARG A 30 1.125 -17.464 -1.167 1.00 4.26 N ATOM 441 CZ ARG A 30 1.205 -18.790 -0.970 1.00 5.22 C ATOM 442 NH1 ARG A 30 0.110 -19.547 -1.100 1.00 4.99 N ATOM 443 NH2 ARG A 30 2.375 -19.350 -0.644 1.00 6.79 N ATOM 0 H ARG A 30 -0.304 -12.993 -0.372 1.00 1.14 H new ATOM 0 HA ARG A 30 -0.066 -12.911 -3.106 1.00 1.29 H new ATOM 0 HB2 ARG A 30 -1.860 -14.622 -1.319 1.00 1.62 H new ATOM 0 HB3 ARG A 30 -1.538 -14.983 -3.003 1.00 1.62 H new ATOM 0 HG2 ARG A 30 0.936 -15.090 -2.469 1.00 2.33 H new ATOM 0 HG3 ARG A 30 0.556 -14.827 -0.779 1.00 2.33 H new ATOM 0 HD2 ARG A 30 -0.862 -16.891 -0.769 1.00 2.85 H new ATOM 0 HD3 ARG A 30 -0.504 -17.151 -2.465 1.00 2.85 H new ATOM 0 HE ARG A 30 1.978 -16.917 -1.052 1.00 4.26 H new ATOM 0 HH11 ARG A 30 -0.781 -19.117 -1.348 1.00 4.99 H new ATOM 0 HH12 ARG A 30 0.166 -20.555 -0.951 1.00 4.99 H new ATOM 0 HH21 ARG A 30 3.208 -18.770 -0.545 1.00 6.79 H new ATOM 0 HH22 ARG A 30 2.434 -20.357 -0.495 1.00 6.79 H new ATOM 457 N GLY A 31 -3.002 -11.792 -2.207 1.00 0.72 N ATOM 458 CA GLY A 31 -4.189 -11.104 -2.700 1.00 0.88 C ATOM 459 C GLY A 31 -3.878 -9.841 -3.499 1.00 0.83 C ATOM 460 O GLY A 31 -4.735 -9.390 -4.257 1.00 1.01 O ATOM 0 H GLY A 31 -2.909 -11.779 -1.191 1.00 0.72 H new ATOM 0 HA2 GLY A 31 -4.761 -11.788 -3.327 1.00 0.88 H new ATOM 0 HA3 GLY A 31 -4.824 -10.841 -1.854 1.00 0.88 H new ATOM 464 N ILE A 32 -2.688 -9.254 -3.334 1.00 0.77 N ATOM 465 CA ILE A 32 -2.282 -8.072 -4.055 1.00 0.68 C ATOM 466 C ILE A 32 -1.890 -8.483 -5.472 1.00 0.73 C ATOM 467 O ILE A 32 -1.066 -9.369 -5.687 1.00 0.89 O ATOM 468 CB ILE A 32 -1.174 -7.343 -3.270 1.00 0.64 C ATOM 469 CG1 ILE A 32 -1.379 -5.827 -3.258 1.00 0.86 C ATOM 470 CG2 ILE A 32 0.249 -7.657 -3.735 1.00 0.86 C ATOM 471 CD1 ILE A 32 -0.746 -5.095 -4.440 1.00 2.00 C ATOM 0 H ILE A 32 -1.981 -9.600 -2.686 1.00 0.77 H new ATOM 0 HA ILE A 32 -3.095 -7.352 -4.150 1.00 0.68 H new ATOM 0 HB ILE A 32 -1.271 -7.736 -2.258 1.00 0.64 H new ATOM 0 HG12 ILE A 32 -2.449 -5.617 -3.247 1.00 0.86 H new ATOM 0 HG13 ILE A 32 -0.966 -5.424 -2.333 1.00 0.86 H new ATOM 0 HG21 ILE A 32 0.962 -7.100 -3.127 1.00 0.86 H new ATOM 0 HG22 ILE A 32 0.439 -8.725 -3.630 1.00 0.86 H new ATOM 0 HG23 ILE A 32 0.362 -7.370 -4.780 1.00 0.86 H new ATOM 0 HD11 ILE A 32 -0.940 -4.026 -4.352 1.00 2.00 H new ATOM 0 HD12 ILE A 32 0.330 -5.270 -4.442 1.00 2.00 H new ATOM 0 HD13 ILE A 32 -1.176 -5.466 -5.370 1.00 2.00 H new ATOM 483 N LEU A 33 -2.530 -7.842 -6.439 1.00 0.72 N ATOM 484 CA LEU A 33 -2.345 -8.056 -7.854 1.00 0.82 C ATOM 485 C LEU A 33 -1.328 -7.052 -8.393 1.00 0.83 C ATOM 486 O LEU A 33 -0.538 -7.409 -9.264 1.00 0.95 O ATOM 487 CB LEU A 33 -3.707 -7.929 -8.547 1.00 0.96 C ATOM 488 CG LEU A 33 -4.735 -8.952 -8.035 1.00 1.30 C ATOM 489 CD1 LEU A 33 -6.096 -8.660 -8.670 1.00 2.18 C ATOM 490 CD2 LEU A 33 -4.326 -10.391 -8.362 1.00 2.15 C ATOM 0 H LEU A 33 -3.226 -7.124 -6.240 1.00 0.72 H new ATOM 0 HA LEU A 33 -1.952 -9.053 -8.051 1.00 0.82 H new ATOM 0 HB2 LEU A 33 -4.095 -6.922 -8.393 1.00 0.96 H new ATOM 0 HB3 LEU A 33 -3.576 -8.059 -9.621 1.00 0.96 H new ATOM 0 HG LEU A 33 -4.787 -8.858 -6.950 1.00 1.30 H new ATOM 0 HD11 LEU A 33 -6.828 -9.383 -8.310 1.00 2.18 H new ATOM 0 HD12 LEU A 33 -6.416 -7.654 -8.399 1.00 2.18 H new ATOM 0 HD13 LEU A 33 -6.015 -8.735 -9.754 1.00 2.18 H new ATOM 0 HD21 LEU A 33 -5.081 -11.079 -7.982 1.00 2.15 H new ATOM 0 HD22 LEU A 33 -4.239 -10.508 -9.442 1.00 2.15 H new ATOM 0 HD23 LEU A 33 -3.366 -10.611 -7.895 1.00 2.15 H new ATOM 502 N TYR A 34 -1.326 -5.805 -7.898 1.00 0.74 N ATOM 503 CA TYR A 34 -0.356 -4.818 -8.355 1.00 0.83 C ATOM 504 C TYR A 34 -0.137 -3.733 -7.299 1.00 0.73 C ATOM 505 O TYR A 34 -1.100 -3.101 -6.869 1.00 1.04 O ATOM 506 CB TYR A 34 -0.847 -4.217 -9.675 1.00 0.97 C ATOM 507 CG TYR A 34 0.138 -3.274 -10.321 1.00 1.08 C ATOM 508 CD1 TYR A 34 1.141 -3.783 -11.164 1.00 1.89 C ATOM 509 CD2 TYR A 34 0.077 -1.896 -10.046 1.00 1.95 C ATOM 510 CE1 TYR A 34 2.090 -2.914 -11.728 1.00 2.07 C ATOM 511 CE2 TYR A 34 1.029 -1.032 -10.606 1.00 1.99 C ATOM 512 CZ TYR A 34 2.052 -1.544 -11.422 1.00 1.43 C ATOM 513 OH TYR A 34 3.042 -0.726 -11.874 1.00 1.65 O ATOM 0 H TYR A 34 -1.979 -5.466 -7.191 1.00 0.74 H new ATOM 0 HA TYR A 34 0.607 -5.303 -8.517 1.00 0.83 H new ATOM 0 HB2 TYR A 34 -1.070 -5.026 -10.370 1.00 0.97 H new ATOM 0 HB3 TYR A 34 -1.781 -3.684 -9.495 1.00 0.97 H new ATOM 0 HD1 TYR A 34 1.182 -4.841 -11.378 1.00 1.89 H new ATOM 0 HD2 TYR A 34 -0.700 -1.505 -9.406 1.00 1.95 H new ATOM 0 HE1 TYR A 34 2.847 -3.299 -12.395 1.00 2.07 H new ATOM 0 HE2 TYR A 34 0.976 0.029 -10.410 1.00 1.99 H new ATOM 0 HH TYR A 34 3.531 -0.352 -11.112 1.00 1.65 H new ATOM 523 N CYS A 35 1.117 -3.502 -6.899 1.00 0.55 N ATOM 524 CA CYS A 35 1.536 -2.342 -6.114 1.00 0.61 C ATOM 525 C CYS A 35 2.334 -1.405 -7.013 1.00 0.75 C ATOM 526 O CYS A 35 3.092 -1.856 -7.873 1.00 1.02 O ATOM 527 CB CYS A 35 2.409 -2.726 -4.903 1.00 0.74 C ATOM 528 SG CYS A 35 3.839 -3.724 -5.393 1.00 2.99 S ATOM 0 H CYS A 35 1.887 -4.134 -7.119 1.00 0.55 H new ATOM 0 HA CYS A 35 0.635 -1.862 -5.731 1.00 0.61 H new ATOM 0 HB2 CYS A 35 2.752 -1.821 -4.401 1.00 0.74 H new ATOM 0 HB3 CYS A 35 1.808 -3.281 -4.183 1.00 0.74 H new ATOM 0 HG CYS A 35 4.181 -3.424 -6.611 1.00 2.99 H new ATOM 534 N SER A 36 2.191 -0.099 -6.794 1.00 0.77 N ATOM 535 CA SER A 36 3.225 0.881 -7.098 1.00 1.02 C ATOM 536 C SER A 36 3.040 2.037 -6.123 1.00 0.82 C ATOM 537 O SER A 36 1.893 2.359 -5.798 1.00 0.90 O ATOM 538 CB SER A 36 3.129 1.388 -8.539 1.00 1.43 C ATOM 539 OG SER A 36 3.454 0.366 -9.458 1.00 2.21 O ATOM 0 H SER A 36 1.345 0.310 -6.397 1.00 0.77 H new ATOM 0 HA SER A 36 4.208 0.422 -6.996 1.00 1.02 H new ATOM 0 HB2 SER A 36 2.120 1.750 -8.734 1.00 1.43 H new ATOM 0 HB3 SER A 36 3.803 2.233 -8.676 1.00 1.43 H new ATOM 0 HG SER A 36 2.683 -0.229 -9.572 1.00 2.21 H new ATOM 545 N VAL A 37 4.129 2.644 -5.648 1.00 0.77 N ATOM 546 CA VAL A 37 4.062 3.770 -4.731 1.00 0.61 C ATOM 547 C VAL A 37 4.890 4.941 -5.269 1.00 0.69 C ATOM 548 O VAL A 37 5.985 4.741 -5.785 1.00 0.96 O ATOM 549 CB VAL A 37 4.429 3.317 -3.305 1.00 0.57 C ATOM 550 CG1 VAL A 37 3.841 1.945 -2.956 1.00 1.62 C ATOM 551 CG2 VAL A 37 5.928 3.147 -3.098 1.00 1.70 C ATOM 0 H VAL A 37 5.079 2.365 -5.892 1.00 0.77 H new ATOM 0 HA VAL A 37 3.041 4.146 -4.661 1.00 0.61 H new ATOM 0 HB VAL A 37 4.025 4.112 -2.678 1.00 0.57 H new ATOM 0 HG11 VAL A 37 4.130 1.673 -1.941 1.00 1.62 H new ATOM 0 HG12 VAL A 37 2.754 1.987 -3.026 1.00 1.62 H new ATOM 0 HG13 VAL A 37 4.221 1.198 -3.653 1.00 1.62 H new ATOM 0 HG21 VAL A 37 6.120 2.827 -2.074 1.00 1.70 H new ATOM 0 HG22 VAL A 37 6.308 2.396 -3.790 1.00 1.70 H new ATOM 0 HG23 VAL A 37 6.431 4.097 -3.281 1.00 1.70 H new ATOM 561 N ALA A 38 4.350 6.164 -5.192 1.00 0.62 N ATOM 562 CA ALA A 38 4.956 7.355 -5.768 1.00 0.66 C ATOM 563 C ALA A 38 5.212 8.426 -4.710 1.00 0.75 C ATOM 564 O ALA A 38 4.326 8.784 -3.923 1.00 0.77 O ATOM 565 CB ALA A 38 4.094 7.919 -6.890 1.00 0.64 C ATOM 0 H ALA A 38 3.466 6.349 -4.719 1.00 0.62 H new ATOM 0 HA ALA A 38 5.918 7.056 -6.184 1.00 0.66 H new ATOM 0 HB1 ALA A 38 4.570 8.808 -7.303 1.00 0.64 H new ATOM 0 HB2 ALA A 38 3.982 7.170 -7.674 1.00 0.64 H new ATOM 0 HB3 ALA A 38 3.112 8.182 -6.497 1.00 0.64 H new ATOM 571 N LEU A 39 6.442 8.944 -4.752 1.00 0.84 N ATOM 572 CA LEU A 39 7.001 9.914 -3.821 1.00 1.01 C ATOM 573 C LEU A 39 6.312 11.267 -3.947 1.00 0.93 C ATOM 574 O LEU A 39 5.975 11.873 -2.936 1.00 0.90 O ATOM 575 CB LEU A 39 8.510 10.060 -4.057 1.00 1.32 C ATOM 576 CG LEU A 39 9.308 8.788 -3.728 1.00 1.51 C ATOM 577 CD1 LEU A 39 10.773 9.001 -4.121 1.00 2.80 C ATOM 578 CD2 LEU A 39 9.220 8.447 -2.235 1.00 2.18 C ATOM 0 H LEU A 39 7.107 8.680 -5.479 1.00 0.84 H new ATOM 0 HA LEU A 39 6.831 9.548 -2.809 1.00 1.01 H new ATOM 0 HB2 LEU A 39 8.682 10.328 -5.099 1.00 1.32 H new ATOM 0 HB3 LEU A 39 8.887 10.883 -3.450 1.00 1.32 H new ATOM 0 HG LEU A 39 8.883 7.956 -4.290 1.00 1.51 H new ATOM 0 HD11 LEU A 39 11.346 8.103 -3.891 1.00 2.80 H new ATOM 0 HD12 LEU A 39 10.837 9.208 -5.189 1.00 2.80 H new ATOM 0 HD13 LEU A 39 11.180 9.844 -3.563 1.00 2.80 H new ATOM 0 HD21 LEU A 39 9.794 7.543 -2.034 1.00 2.18 H new ATOM 0 HD22 LEU A 39 9.625 9.272 -1.649 1.00 2.18 H new ATOM 0 HD23 LEU A 39 8.178 8.284 -1.960 1.00 2.18 H new ATOM 590 N ALA A 40 6.068 11.731 -5.177 1.00 0.96 N ATOM 591 CA ALA A 40 5.429 13.020 -5.433 1.00 0.98 C ATOM 592 C ALA A 40 4.168 13.199 -4.582 1.00 0.84 C ATOM 593 O ALA A 40 3.959 14.239 -3.962 1.00 0.96 O ATOM 594 CB ALA A 40 5.103 13.142 -6.924 1.00 1.18 C ATOM 0 H ALA A 40 6.310 11.218 -6.025 1.00 0.96 H new ATOM 0 HA ALA A 40 6.122 13.813 -5.152 1.00 0.98 H new ATOM 0 HB1 ALA A 40 4.626 14.104 -7.115 1.00 1.18 H new ATOM 0 HB2 ALA A 40 6.023 13.071 -7.505 1.00 1.18 H new ATOM 0 HB3 ALA A 40 4.427 12.338 -7.216 1.00 1.18 H new ATOM 600 N THR A 41 3.332 12.163 -4.541 1.00 0.81 N ATOM 601 CA THR A 41 2.127 12.107 -3.737 1.00 0.86 C ATOM 602 C THR A 41 2.425 11.692 -2.290 1.00 0.93 C ATOM 603 O THR A 41 1.630 11.956 -1.385 1.00 1.33 O ATOM 604 CB THR A 41 1.213 11.083 -4.414 1.00 1.59 C ATOM 605 OG1 THR A 41 1.983 9.998 -4.919 1.00 3.39 O ATOM 606 CG2 THR A 41 0.488 11.715 -5.606 1.00 1.59 C ATOM 0 H THR A 41 3.486 11.315 -5.087 1.00 0.81 H new ATOM 0 HA THR A 41 1.660 13.090 -3.678 1.00 0.86 H new ATOM 0 HB THR A 41 0.496 10.739 -3.669 1.00 1.59 H new ATOM 0 HG1 THR A 41 2.666 9.748 -4.262 1.00 3.39 H new ATOM 0 HG21 THR A 41 -0.157 10.972 -6.075 1.00 1.59 H new ATOM 0 HG22 THR A 41 -0.116 12.554 -5.261 1.00 1.59 H new ATOM 0 HG23 THR A 41 1.221 12.069 -6.331 1.00 1.59 H new ATOM 614 N ASN A 42 3.529 10.970 -2.080 1.00 0.89 N ATOM 615 CA ASN A 42 3.718 10.007 -1.005 1.00 0.84 C ATOM 616 C ASN A 42 2.447 9.181 -0.828 1.00 0.72 C ATOM 617 O ASN A 42 1.739 9.294 0.178 1.00 0.85 O ATOM 618 CB ASN A 42 4.262 10.660 0.270 1.00 1.19 C ATOM 619 CG ASN A 42 5.740 11.002 0.127 1.00 1.72 C ATOM 620 OD1 ASN A 42 6.530 10.199 -0.358 1.00 3.37 O ATOM 621 ND2 ASN A 42 6.127 12.202 0.536 1.00 1.64 N ATOM 0 H ASN A 42 4.348 11.048 -2.684 1.00 0.89 H new ATOM 0 HA ASN A 42 4.503 9.301 -1.276 1.00 0.84 H new ATOM 0 HB2 ASN A 42 3.696 11.566 0.488 1.00 1.19 H new ATOM 0 HB3 ASN A 42 4.122 9.986 1.115 1.00 1.19 H new ATOM 0 HD21 ASN A 42 7.105 12.479 0.451 1.00 1.64 H new ATOM 0 HD22 ASN A 42 5.447 12.849 0.935 1.00 1.64 H new ATOM 628 N LYS A 43 2.161 8.374 -1.858 1.00 0.71 N ATOM 629 CA LYS A 43 0.983 7.526 -1.940 1.00 0.68 C ATOM 630 C LYS A 43 1.334 6.188 -2.575 1.00 0.61 C ATOM 631 O LYS A 43 2.108 6.141 -3.528 1.00 0.67 O ATOM 632 CB LYS A 43 -0.139 8.248 -2.700 1.00 0.83 C ATOM 633 CG LYS A 43 -1.414 7.412 -2.916 1.00 1.74 C ATOM 634 CD LYS A 43 -1.432 6.790 -4.324 1.00 1.58 C ATOM 635 CE LYS A 43 -1.820 7.832 -5.390 1.00 1.52 C ATOM 636 NZ LYS A 43 -3.266 7.803 -5.705 1.00 1.60 N ATOM 0 H LYS A 43 2.765 8.297 -2.676 1.00 0.71 H new ATOM 0 HA LYS A 43 0.618 7.321 -0.934 1.00 0.68 H new ATOM 0 HB2 LYS A 43 -0.403 9.154 -2.155 1.00 0.83 H new ATOM 0 HB3 LYS A 43 0.243 8.561 -3.672 1.00 0.83 H new ATOM 0 HG2 LYS A 43 -1.468 6.624 -2.165 1.00 1.74 H new ATOM 0 HG3 LYS A 43 -2.294 8.042 -2.781 1.00 1.74 H new ATOM 0 HD2 LYS A 43 -0.449 6.379 -4.555 1.00 1.58 H new ATOM 0 HD3 LYS A 43 -2.139 5.961 -4.349 1.00 1.58 H new ATOM 0 HE2 LYS A 43 -1.547 8.827 -5.038 1.00 1.52 H new ATOM 0 HE3 LYS A 43 -1.249 7.648 -6.300 1.00 1.52 H new ATOM 0 HZ1 LYS A 43 -3.459 8.435 -6.508 1.00 1.60 H new ATOM 0 HZ2 LYS A 43 -3.548 6.833 -5.952 1.00 1.60 H new ATOM 0 HZ3 LYS A 43 -3.808 8.120 -4.876 1.00 1.60 H new ATOM 650 N ALA A 44 0.731 5.125 -2.047 1.00 0.63 N ATOM 651 CA ALA A 44 0.801 3.760 -2.519 1.00 0.65 C ATOM 652 C ALA A 44 -0.542 3.399 -3.140 1.00 0.68 C ATOM 653 O ALA A 44 -1.576 3.543 -2.491 1.00 0.74 O ATOM 654 CB ALA A 44 1.152 2.865 -1.325 1.00 0.68 C ATOM 0 H ALA A 44 0.141 5.210 -1.220 1.00 0.63 H new ATOM 0 HA ALA A 44 1.568 3.625 -3.282 1.00 0.65 H new ATOM 0 HB1 ALA A 44 1.211 1.827 -1.653 1.00 0.68 H new ATOM 0 HB2 ALA A 44 2.113 3.170 -0.911 1.00 0.68 H new ATOM 0 HB3 ALA A 44 0.381 2.960 -0.560 1.00 0.68 H new ATOM 660 N HIS A 45 -0.535 2.963 -4.403 1.00 0.70 N ATOM 661 CA HIS A 45 -1.678 2.478 -5.114 1.00 0.76 C ATOM 662 C HIS A 45 -1.553 0.967 -4.986 1.00 0.62 C ATOM 663 O HIS A 45 -0.673 0.366 -5.607 1.00 0.69 O ATOM 664 CB HIS A 45 -1.511 3.003 -6.540 1.00 1.11 C ATOM 665 CG HIS A 45 -2.396 2.425 -7.600 1.00 0.90 C ATOM 666 ND1 HIS A 45 -2.266 2.746 -8.927 1.00 1.58 N ATOM 667 CD2 HIS A 45 -3.252 1.357 -7.504 1.00 1.11 C ATOM 668 CE1 HIS A 45 -3.033 1.897 -9.617 1.00 2.08 C ATOM 669 NE2 HIS A 45 -3.663 1.040 -8.801 1.00 1.80 N ATOM 0 H HIS A 45 0.315 2.946 -4.966 1.00 0.70 H new ATOM 0 HA HIS A 45 -2.663 2.787 -4.764 1.00 0.76 H new ATOM 0 HB2 HIS A 45 -1.669 4.081 -6.522 1.00 1.11 H new ATOM 0 HB3 HIS A 45 -0.476 2.838 -6.840 1.00 1.11 H new ATOM 0 HD1 HIS A 45 -1.691 3.494 -9.315 1.00 1.58 H new ATOM 0 HD2 HIS A 45 -3.552 0.855 -6.596 1.00 1.11 H new ATOM 0 HE1 HIS A 45 -3.133 1.901 -10.692 1.00 2.08 H new ATOM 677 N ILE A 46 -2.412 0.377 -4.157 1.00 0.60 N ATOM 678 CA ILE A 46 -2.492 -1.058 -3.978 1.00 0.51 C ATOM 679 C ILE A 46 -3.706 -1.527 -4.770 1.00 0.63 C ATOM 680 O ILE A 46 -4.809 -1.004 -4.586 1.00 0.88 O ATOM 681 CB ILE A 46 -2.634 -1.416 -2.489 1.00 0.50 C ATOM 682 CG1 ILE A 46 -1.405 -1.039 -1.650 1.00 0.55 C ATOM 683 CG2 ILE A 46 -2.753 -2.933 -2.325 1.00 0.72 C ATOM 684 CD1 ILE A 46 -1.172 0.458 -1.484 1.00 1.40 C ATOM 0 H ILE A 46 -3.079 0.896 -3.586 1.00 0.60 H new ATOM 0 HA ILE A 46 -1.585 -1.548 -4.331 1.00 0.51 H new ATOM 0 HB ILE A 46 -3.511 -0.864 -2.151 1.00 0.50 H new ATOM 0 HG12 ILE A 46 -1.507 -1.487 -0.662 1.00 0.55 H new ATOM 0 HG13 ILE A 46 -0.521 -1.480 -2.110 1.00 0.55 H new ATOM 0 HG21 ILE A 46 -2.853 -3.178 -1.268 1.00 0.72 H new ATOM 0 HG22 ILE A 46 -3.630 -3.290 -2.865 1.00 0.72 H new ATOM 0 HG23 ILE A 46 -1.860 -3.413 -2.726 1.00 0.72 H new ATOM 0 HD11 ILE A 46 -0.282 0.623 -0.877 1.00 1.40 H new ATOM 0 HD12 ILE A 46 -1.033 0.915 -2.464 1.00 1.40 H new ATOM 0 HD13 ILE A 46 -2.035 0.908 -0.993 1.00 1.40 H new ATOM 696 N LYS A 47 -3.499 -2.524 -5.629 1.00 0.55 N ATOM 697 CA LYS A 47 -4.558 -3.263 -6.275 1.00 0.59 C ATOM 698 C LYS A 47 -4.534 -4.680 -5.723 1.00 0.58 C ATOM 699 O LYS A 47 -3.555 -5.389 -5.942 1.00 0.73 O ATOM 700 CB LYS A 47 -4.332 -3.289 -7.785 1.00 0.68 C ATOM 701 CG LYS A 47 -4.051 -1.896 -8.361 1.00 0.71 C ATOM 702 CD LYS A 47 -4.172 -1.975 -9.892 1.00 0.88 C ATOM 703 CE LYS A 47 -5.643 -1.881 -10.329 1.00 1.61 C ATOM 704 NZ LYS A 47 -5.888 -2.533 -11.628 1.00 2.23 N ATOM 0 H LYS A 47 -2.566 -2.840 -5.894 1.00 0.55 H new ATOM 0 HA LYS A 47 -5.523 -2.793 -6.083 1.00 0.59 H new ATOM 0 HB2 LYS A 47 -3.494 -3.948 -8.012 1.00 0.68 H new ATOM 0 HB3 LYS A 47 -5.211 -3.710 -8.273 1.00 0.68 H new ATOM 0 HG2 LYS A 47 -4.758 -1.170 -7.961 1.00 0.71 H new ATOM 0 HG3 LYS A 47 -3.054 -1.561 -8.075 1.00 0.71 H new ATOM 0 HD2 LYS A 47 -3.600 -1.167 -10.349 1.00 0.88 H new ATOM 0 HD3 LYS A 47 -3.741 -2.911 -10.248 1.00 0.88 H new ATOM 0 HE2 LYS A 47 -6.275 -2.342 -9.570 1.00 1.61 H new ATOM 0 HE3 LYS A 47 -5.934 -0.832 -10.392 1.00 1.61 H new ATOM 0 HZ1 LYS A 47 -6.893 -2.442 -11.878 1.00 2.23 H new ATOM 0 HZ2 LYS A 47 -5.307 -2.077 -12.360 1.00 2.23 H new ATOM 0 HZ3 LYS A 47 -5.637 -3.540 -11.564 1.00 2.23 H new ATOM 718 N TYR A 48 -5.585 -5.076 -5.005 1.00 0.75 N ATOM 719 CA TYR A 48 -5.782 -6.408 -4.459 1.00 0.81 C ATOM 720 C TYR A 48 -7.174 -6.945 -4.784 1.00 0.89 C ATOM 721 O TYR A 48 -8.068 -6.176 -5.138 1.00 1.05 O ATOM 722 CB TYR A 48 -5.551 -6.376 -2.943 1.00 0.83 C ATOM 723 CG TYR A 48 -6.546 -5.543 -2.152 1.00 0.81 C ATOM 724 CD1 TYR A 48 -7.763 -6.108 -1.743 1.00 1.97 C ATOM 725 CD2 TYR A 48 -6.212 -4.250 -1.717 1.00 1.89 C ATOM 726 CE1 TYR A 48 -8.606 -5.425 -0.857 1.00 2.02 C ATOM 727 CE2 TYR A 48 -7.027 -3.585 -0.788 1.00 1.99 C ATOM 728 CZ TYR A 48 -8.215 -4.182 -0.338 1.00 1.13 C ATOM 729 OH TYR A 48 -8.983 -3.563 0.602 1.00 1.42 O ATOM 0 H TYR A 48 -6.354 -4.444 -4.781 1.00 0.75 H new ATOM 0 HA TYR A 48 -5.061 -7.083 -4.920 1.00 0.81 H new ATOM 0 HB2 TYR A 48 -5.578 -7.399 -2.566 1.00 0.83 H new ATOM 0 HB3 TYR A 48 -4.549 -5.992 -2.753 1.00 0.83 H new ATOM 0 HD1 TYR A 48 -8.053 -7.080 -2.115 1.00 1.97 H new ATOM 0 HD2 TYR A 48 -5.325 -3.766 -2.099 1.00 1.89 H new ATOM 0 HE1 TYR A 48 -9.556 -5.855 -0.574 1.00 2.02 H new ATOM 0 HE2 TYR A 48 -6.739 -2.612 -0.418 1.00 1.99 H new ATOM 0 HH TYR A 48 -8.412 -3.020 1.185 1.00 1.42 H new ATOM 739 N ASP A 49 -7.341 -8.263 -4.636 1.00 0.90 N ATOM 740 CA ASP A 49 -8.616 -8.952 -4.799 1.00 1.03 C ATOM 741 C ASP A 49 -9.394 -8.970 -3.471 1.00 0.89 C ATOM 742 O ASP A 49 -8.798 -9.301 -2.445 1.00 0.88 O ATOM 743 CB ASP A 49 -8.361 -10.375 -5.296 1.00 1.36 C ATOM 744 CG ASP A 49 -9.683 -11.012 -5.672 1.00 2.74 C ATOM 745 OD1 ASP A 49 -10.368 -11.514 -4.764 1.00 3.85 O ATOM 746 OD2 ASP A 49 -10.113 -10.915 -6.844 1.00 3.93 O ATOM 0 H ASP A 49 -6.574 -8.890 -4.394 1.00 0.90 H new ATOM 0 HA ASP A 49 -9.222 -8.421 -5.533 1.00 1.03 H new ATOM 0 HB2 ASP A 49 -7.693 -10.359 -6.157 1.00 1.36 H new ATOM 0 HB3 ASP A 49 -7.868 -10.962 -4.521 1.00 1.36 H new ATOM 751 N PRO A 50 -10.677 -8.567 -3.436 1.00 0.97 N ATOM 752 CA PRO A 50 -11.373 -8.262 -2.196 1.00 1.01 C ATOM 753 C PRO A 50 -11.454 -9.415 -1.190 1.00 0.97 C ATOM 754 O PRO A 50 -11.002 -9.251 -0.059 1.00 2.36 O ATOM 755 CB PRO A 50 -12.745 -7.691 -2.579 1.00 1.50 C ATOM 756 CG PRO A 50 -12.903 -8.008 -4.066 1.00 1.44 C ATOM 757 CD PRO A 50 -11.467 -8.125 -4.570 1.00 1.17 C ATOM 0 HA PRO A 50 -10.790 -7.527 -1.641 1.00 1.01 H new ATOM 0 HB2 PRO A 50 -13.541 -8.148 -1.991 1.00 1.50 H new ATOM 0 HB3 PRO A 50 -12.791 -6.617 -2.397 1.00 1.50 H new ATOM 0 HG2 PRO A 50 -13.458 -8.934 -4.221 1.00 1.44 H new ATOM 0 HG3 PRO A 50 -13.447 -7.220 -4.587 1.00 1.44 H new ATOM 0 HD2 PRO A 50 -11.400 -8.837 -5.393 1.00 1.17 H new ATOM 0 HD3 PRO A 50 -11.107 -7.168 -4.946 1.00 1.17 H new ATOM 765 N GLU A 51 -12.039 -10.567 -1.534 1.00 1.31 N ATOM 766 CA GLU A 51 -12.416 -11.585 -0.553 1.00 1.22 C ATOM 767 C GLU A 51 -11.235 -12.440 -0.055 1.00 1.15 C ATOM 768 O GLU A 51 -11.392 -13.628 0.226 1.00 2.23 O ATOM 769 CB GLU A 51 -13.611 -12.415 -1.061 1.00 2.19 C ATOM 770 CG GLU A 51 -13.342 -13.311 -2.283 1.00 2.68 C ATOM 771 CD GLU A 51 -13.441 -12.614 -3.629 1.00 2.93 C ATOM 772 OE1 GLU A 51 -13.428 -11.362 -3.678 1.00 3.84 O ATOM 773 OE2 GLU A 51 -13.502 -13.331 -4.653 1.00 3.57 O ATOM 0 H GLU A 51 -12.263 -10.818 -2.497 1.00 1.31 H new ATOM 0 HA GLU A 51 -12.745 -11.059 0.343 1.00 1.22 H new ATOM 0 HB2 GLU A 51 -13.963 -13.045 -0.244 1.00 2.19 H new ATOM 0 HB3 GLU A 51 -14.423 -11.731 -1.309 1.00 2.19 H new ATOM 0 HG2 GLU A 51 -12.345 -13.740 -2.186 1.00 2.68 H new ATOM 0 HG3 GLU A 51 -14.049 -14.140 -2.268 1.00 2.68 H new ATOM 780 N ILE A 52 -10.066 -11.822 0.116 1.00 0.94 N ATOM 781 CA ILE A 52 -8.899 -12.399 0.762 1.00 1.09 C ATOM 782 C ILE A 52 -8.339 -11.400 1.763 1.00 0.97 C ATOM 783 O ILE A 52 -8.136 -11.754 2.922 1.00 1.08 O ATOM 784 CB ILE A 52 -7.891 -12.899 -0.289 1.00 1.68 C ATOM 785 CG1 ILE A 52 -6.639 -13.576 0.297 1.00 1.11 C ATOM 786 CG2 ILE A 52 -7.548 -11.908 -1.406 1.00 3.67 C ATOM 787 CD1 ILE A 52 -5.552 -12.648 0.847 1.00 2.00 C ATOM 0 H ILE A 52 -9.905 -10.868 -0.207 1.00 0.94 H new ATOM 0 HA ILE A 52 -9.167 -13.288 1.334 1.00 1.09 H new ATOM 0 HB ILE A 52 -8.458 -13.687 -0.784 1.00 1.68 H new ATOM 0 HG12 ILE A 52 -6.956 -14.242 1.099 1.00 1.11 H new ATOM 0 HG13 ILE A 52 -6.194 -14.200 -0.479 1.00 1.11 H new ATOM 0 HG21 ILE A 52 -6.831 -12.363 -2.089 1.00 3.67 H new ATOM 0 HG22 ILE A 52 -8.454 -11.648 -1.953 1.00 3.67 H new ATOM 0 HG23 ILE A 52 -7.114 -11.007 -0.972 1.00 3.67 H new ATOM 0 HD11 ILE A 52 -4.724 -13.244 1.230 1.00 2.00 H new ATOM 0 HD12 ILE A 52 -5.192 -11.997 0.050 1.00 2.00 H new ATOM 0 HD13 ILE A 52 -5.965 -12.041 1.652 1.00 2.00 H new ATOM 799 N ILE A 53 -8.081 -10.168 1.322 1.00 0.96 N ATOM 800 CA ILE A 53 -7.377 -9.177 2.126 1.00 0.89 C ATOM 801 C ILE A 53 -8.195 -7.893 2.250 1.00 0.86 C ATOM 802 O ILE A 53 -8.882 -7.516 1.306 1.00 0.98 O ATOM 803 CB ILE A 53 -5.991 -8.954 1.501 1.00 0.90 C ATOM 804 CG1 ILE A 53 -5.090 -8.261 2.517 1.00 1.00 C ATOM 805 CG2 ILE A 53 -6.044 -8.186 0.176 1.00 1.03 C ATOM 806 CD1 ILE A 53 -3.628 -8.302 2.097 1.00 1.25 C ATOM 0 H ILE A 53 -8.355 -9.833 0.398 1.00 0.96 H new ATOM 0 HA ILE A 53 -7.241 -9.533 3.147 1.00 0.89 H new ATOM 0 HB ILE A 53 -5.575 -9.930 1.250 1.00 0.90 H new ATOM 0 HG12 ILE A 53 -5.405 -7.224 2.635 1.00 1.00 H new ATOM 0 HG13 ILE A 53 -5.202 -8.741 3.489 1.00 1.00 H new ATOM 0 HG21 ILE A 53 -5.033 -8.062 -0.213 1.00 1.03 H new ATOM 0 HG22 ILE A 53 -6.644 -8.743 -0.544 1.00 1.03 H new ATOM 0 HG23 ILE A 53 -6.492 -7.206 0.341 1.00 1.03 H new ATOM 0 HD11 ILE A 53 -3.020 -7.798 2.848 1.00 1.25 H new ATOM 0 HD12 ILE A 53 -3.305 -9.339 2.005 1.00 1.25 H new ATOM 0 HD13 ILE A 53 -3.511 -7.799 1.137 1.00 1.25 H new ATOM 818 N GLY A 54 -8.133 -7.216 3.400 1.00 0.80 N ATOM 819 CA GLY A 54 -8.797 -5.946 3.618 1.00 0.81 C ATOM 820 C GLY A 54 -7.774 -4.811 3.652 1.00 0.73 C ATOM 821 O GLY A 54 -6.577 -5.027 3.466 1.00 0.78 O ATOM 0 H GLY A 54 -7.611 -7.547 4.211 1.00 0.80 H new ATOM 0 HA2 GLY A 54 -9.523 -5.767 2.825 1.00 0.81 H new ATOM 0 HA3 GLY A 54 -9.351 -5.974 4.557 1.00 0.81 H new ATOM 825 N PRO A 55 -8.232 -3.579 3.913 1.00 0.74 N ATOM 826 CA PRO A 55 -7.345 -2.446 4.085 1.00 0.71 C ATOM 827 C PRO A 55 -6.494 -2.630 5.345 1.00 0.69 C ATOM 828 O PRO A 55 -5.314 -2.299 5.340 1.00 0.66 O ATOM 829 CB PRO A 55 -8.261 -1.222 4.159 1.00 0.86 C ATOM 830 CG PRO A 55 -9.582 -1.782 4.688 1.00 0.97 C ATOM 831 CD PRO A 55 -9.622 -3.192 4.094 1.00 0.88 C ATOM 0 HA PRO A 55 -6.633 -2.335 3.267 1.00 0.71 H new ATOM 0 HB2 PRO A 55 -7.856 -0.459 4.824 1.00 0.86 H new ATOM 0 HB3 PRO A 55 -8.387 -0.758 3.181 1.00 0.86 H new ATOM 0 HG2 PRO A 55 -9.604 -1.803 5.778 1.00 0.97 H new ATOM 0 HG3 PRO A 55 -10.433 -1.183 4.363 1.00 0.97 H new ATOM 0 HD2 PRO A 55 -10.138 -3.884 4.760 1.00 0.88 H new ATOM 0 HD3 PRO A 55 -10.159 -3.203 3.145 1.00 0.88 H new ATOM 839 N ARG A 56 -7.088 -3.151 6.427 1.00 0.77 N ATOM 840 CA ARG A 56 -6.428 -3.322 7.718 1.00 0.82 C ATOM 841 C ARG A 56 -5.114 -4.100 7.592 1.00 0.71 C ATOM 842 O ARG A 56 -4.088 -3.666 8.121 1.00 0.68 O ATOM 843 CB ARG A 56 -7.369 -4.020 8.708 1.00 0.98 C ATOM 844 CG ARG A 56 -8.541 -3.112 9.100 1.00 2.19 C ATOM 845 CD ARG A 56 -9.384 -3.773 10.200 1.00 2.50 C ATOM 846 NE ARG A 56 -10.416 -2.858 10.717 1.00 3.99 N ATOM 847 CZ ARG A 56 -11.598 -2.596 10.134 1.00 5.23 C ATOM 848 NH1 ARG A 56 -11.917 -3.187 8.978 1.00 5.56 N ATOM 849 NH2 ARG A 56 -12.452 -1.741 10.710 1.00 6.69 N ATOM 0 H ARG A 56 -8.057 -3.469 6.424 1.00 0.77 H new ATOM 0 HA ARG A 56 -6.184 -2.329 8.095 1.00 0.82 H new ATOM 0 HB2 ARG A 56 -7.751 -4.939 8.263 1.00 0.98 H new ATOM 0 HB3 ARG A 56 -6.813 -4.306 9.601 1.00 0.98 H new ATOM 0 HG2 ARG A 56 -8.164 -2.151 9.450 1.00 2.19 H new ATOM 0 HG3 ARG A 56 -9.162 -2.912 8.227 1.00 2.19 H new ATOM 0 HD2 ARG A 56 -9.858 -4.671 9.805 1.00 2.50 H new ATOM 0 HD3 ARG A 56 -8.735 -4.088 11.017 1.00 2.50 H new ATOM 0 HE ARG A 56 -10.216 -2.381 11.596 1.00 3.99 H new ATOM 0 HH11 ARG A 56 -11.263 -3.836 8.540 1.00 5.56 H new ATOM 0 HH12 ARG A 56 -12.814 -2.989 8.534 1.00 5.56 H new ATOM 0 HH21 ARG A 56 -12.205 -1.289 11.591 1.00 6.69 H new ATOM 0 HH22 ARG A 56 -13.349 -1.541 10.268 1.00 6.69 H new ATOM 863 N ASP A 57 -5.160 -5.244 6.902 1.00 0.68 N ATOM 864 CA ASP A 57 -4.021 -6.126 6.702 1.00 0.63 C ATOM 865 C ASP A 57 -2.830 -5.313 6.198 1.00 0.56 C ATOM 866 O ASP A 57 -1.723 -5.355 6.739 1.00 0.54 O ATOM 867 CB ASP A 57 -4.390 -7.201 5.670 1.00 0.80 C ATOM 868 CG ASP A 57 -5.740 -7.854 5.932 1.00 1.55 C ATOM 869 OD1 ASP A 57 -6.749 -7.133 5.749 1.00 2.83 O ATOM 870 OD2 ASP A 57 -5.744 -9.053 6.276 1.00 1.90 O ATOM 0 H ASP A 57 -6.013 -5.585 6.459 1.00 0.68 H new ATOM 0 HA ASP A 57 -3.755 -6.604 7.645 1.00 0.63 H new ATOM 0 HB2 ASP A 57 -4.399 -6.752 4.677 1.00 0.80 H new ATOM 0 HB3 ASP A 57 -3.618 -7.970 5.666 1.00 0.80 H new ATOM 875 N ILE A 58 -3.089 -4.552 5.137 1.00 0.61 N ATOM 876 CA ILE A 58 -2.099 -3.717 4.495 1.00 0.59 C ATOM 877 C ILE A 58 -1.673 -2.614 5.463 1.00 0.55 C ATOM 878 O ILE A 58 -0.480 -2.435 5.693 1.00 0.57 O ATOM 879 CB ILE A 58 -2.664 -3.141 3.191 1.00 0.66 C ATOM 880 CG1 ILE A 58 -3.105 -4.245 2.214 1.00 0.58 C ATOM 881 CG2 ILE A 58 -1.587 -2.268 2.537 1.00 0.96 C ATOM 882 CD1 ILE A 58 -4.175 -3.712 1.260 1.00 1.27 C ATOM 0 H ILE A 58 -4.009 -4.503 4.699 1.00 0.61 H new ATOM 0 HA ILE A 58 -1.220 -4.307 4.237 1.00 0.59 H new ATOM 0 HB ILE A 58 -3.549 -2.551 3.429 1.00 0.66 H new ATOM 0 HG12 ILE A 58 -2.246 -4.602 1.646 1.00 0.58 H new ATOM 0 HG13 ILE A 58 -3.495 -5.097 2.770 1.00 0.58 H new ATOM 0 HG21 ILE A 58 -1.973 -1.850 1.607 1.00 0.96 H new ATOM 0 HG22 ILE A 58 -1.315 -1.458 3.214 1.00 0.96 H new ATOM 0 HG23 ILE A 58 -0.707 -2.874 2.324 1.00 0.96 H new ATOM 0 HD11 ILE A 58 -4.478 -4.503 0.574 1.00 1.27 H new ATOM 0 HD12 ILE A 58 -5.040 -3.378 1.833 1.00 1.27 H new ATOM 0 HD13 ILE A 58 -3.771 -2.874 0.692 1.00 1.27 H new ATOM 894 N ILE A 59 -2.634 -1.875 6.025 1.00 0.58 N ATOM 895 CA ILE A 59 -2.375 -0.752 6.917 1.00 0.61 C ATOM 896 C ILE A 59 -1.356 -1.150 7.986 1.00 0.67 C ATOM 897 O ILE A 59 -0.319 -0.501 8.121 1.00 0.69 O ATOM 898 CB ILE A 59 -3.693 -0.196 7.506 1.00 0.64 C ATOM 899 CG1 ILE A 59 -4.405 0.724 6.493 1.00 0.65 C ATOM 900 CG2 ILE A 59 -3.487 0.558 8.832 1.00 0.69 C ATOM 901 CD1 ILE A 59 -5.911 0.805 6.743 1.00 0.62 C ATOM 0 H ILE A 59 -3.627 -2.047 5.868 1.00 0.58 H new ATOM 0 HA ILE A 59 -1.932 0.065 6.348 1.00 0.61 H new ATOM 0 HB ILE A 59 -4.319 -1.063 7.716 1.00 0.64 H new ATOM 0 HG12 ILE A 59 -3.975 1.724 6.549 1.00 0.65 H new ATOM 0 HG13 ILE A 59 -4.226 0.356 5.483 1.00 0.65 H new ATOM 0 HG21 ILE A 59 -4.447 0.924 9.195 1.00 0.69 H new ATOM 0 HG22 ILE A 59 -3.053 -0.116 9.570 1.00 0.69 H new ATOM 0 HG23 ILE A 59 -2.815 1.401 8.671 1.00 0.69 H new ATOM 0 HD11 ILE A 59 -6.367 1.464 6.005 1.00 0.62 H new ATOM 0 HD12 ILE A 59 -6.348 -0.190 6.660 1.00 0.62 H new ATOM 0 HD13 ILE A 59 -6.093 1.199 7.743 1.00 0.62 H new ATOM 913 N HIS A 60 -1.612 -2.236 8.724 1.00 0.72 N ATOM 914 CA HIS A 60 -0.712 -2.602 9.812 1.00 0.87 C ATOM 915 C HIS A 60 0.657 -3.000 9.263 1.00 0.81 C ATOM 916 O HIS A 60 1.695 -2.723 9.865 1.00 0.85 O ATOM 917 CB HIS A 60 -1.326 -3.662 10.735 1.00 1.10 C ATOM 918 CG HIS A 60 -1.609 -5.017 10.134 1.00 1.77 C ATOM 919 ND1 HIS A 60 -0.694 -5.874 9.558 1.00 3.97 N ATOM 920 CD2 HIS A 60 -2.763 -5.727 10.326 1.00 2.12 C ATOM 921 CE1 HIS A 60 -1.301 -7.060 9.383 1.00 5.36 C ATOM 922 NE2 HIS A 60 -2.558 -7.025 9.853 1.00 4.33 N ATOM 0 H HIS A 60 -2.410 -2.857 8.591 1.00 0.72 H new ATOM 0 HA HIS A 60 -0.560 -1.725 10.442 1.00 0.87 H new ATOM 0 HB2 HIS A 60 -0.655 -3.802 11.583 1.00 1.10 H new ATOM 0 HB3 HIS A 60 -2.261 -3.265 11.130 1.00 1.10 H new ATOM 0 HD2 HIS A 60 -3.674 -5.349 10.767 1.00 2.12 H new ATOM 0 HE1 HIS A 60 -0.840 -7.924 8.926 1.00 5.36 H new ATOM 0 HE2 HIS A 60 -3.229 -7.793 9.863 1.00 4.33 H new ATOM 930 N THR A 61 0.665 -3.649 8.100 1.00 0.74 N ATOM 931 CA THR A 61 1.898 -4.051 7.451 1.00 0.73 C ATOM 932 C THR A 61 2.733 -2.823 7.073 1.00 0.62 C ATOM 933 O THR A 61 3.929 -2.790 7.352 1.00 0.67 O ATOM 934 CB THR A 61 1.561 -4.963 6.266 1.00 0.77 C ATOM 935 OG1 THR A 61 0.928 -6.124 6.767 1.00 0.98 O ATOM 936 CG2 THR A 61 2.815 -5.378 5.493 1.00 0.89 C ATOM 0 H THR A 61 -0.180 -3.906 7.589 1.00 0.74 H new ATOM 0 HA THR A 61 2.524 -4.627 8.133 1.00 0.73 H new ATOM 0 HB THR A 61 0.911 -4.417 5.582 1.00 0.77 H new ATOM 0 HG1 THR A 61 -0.038 -5.971 6.824 1.00 0.98 H new ATOM 0 HG21 THR A 61 2.533 -6.024 4.661 1.00 0.89 H new ATOM 0 HG22 THR A 61 3.316 -4.490 5.109 1.00 0.89 H new ATOM 0 HG23 THR A 61 3.490 -5.917 6.158 1.00 0.89 H new ATOM 944 N ILE A 62 2.131 -1.800 6.463 1.00 0.55 N ATOM 945 CA ILE A 62 2.865 -0.594 6.101 1.00 0.54 C ATOM 946 C ILE A 62 3.294 0.157 7.370 1.00 0.58 C ATOM 947 O ILE A 62 4.439 0.598 7.457 1.00 0.59 O ATOM 948 CB ILE A 62 2.087 0.274 5.098 1.00 0.58 C ATOM 949 CG1 ILE A 62 1.744 -0.528 3.828 1.00 0.48 C ATOM 950 CG2 ILE A 62 2.950 1.481 4.705 1.00 0.79 C ATOM 951 CD1 ILE A 62 0.923 0.275 2.811 1.00 1.06 C ATOM 0 H ILE A 62 1.142 -1.786 6.212 1.00 0.55 H new ATOM 0 HA ILE A 62 3.776 -0.876 5.574 1.00 0.54 H new ATOM 0 HB ILE A 62 1.159 0.602 5.568 1.00 0.58 H new ATOM 0 HG12 ILE A 62 2.668 -0.863 3.357 1.00 0.48 H new ATOM 0 HG13 ILE A 62 1.188 -1.422 4.110 1.00 0.48 H new ATOM 0 HG21 ILE A 62 2.405 2.102 3.994 1.00 0.79 H new ATOM 0 HG22 ILE A 62 3.183 2.067 5.594 1.00 0.79 H new ATOM 0 HG23 ILE A 62 3.876 1.133 4.248 1.00 0.79 H new ATOM 0 HD11 ILE A 62 0.715 -0.346 1.940 1.00 1.06 H new ATOM 0 HD12 ILE A 62 -0.016 0.587 3.267 1.00 1.06 H new ATOM 0 HD13 ILE A 62 1.487 1.155 2.502 1.00 1.06 H new ATOM 963 N GLU A 63 2.431 0.243 8.390 1.00 0.61 N ATOM 964 CA GLU A 63 2.845 0.755 9.694 1.00 0.67 C ATOM 965 C GLU A 63 4.073 0.007 10.218 1.00 0.62 C ATOM 966 O GLU A 63 4.976 0.619 10.781 1.00 0.61 O ATOM 967 CB GLU A 63 1.692 0.683 10.703 1.00 0.79 C ATOM 968 CG GLU A 63 0.767 1.898 10.581 1.00 1.73 C ATOM 969 CD GLU A 63 1.440 3.148 11.142 1.00 3.67 C ATOM 970 OE1 GLU A 63 1.377 3.307 12.379 1.00 4.15 O ATOM 971 OE2 GLU A 63 2.047 3.888 10.337 1.00 5.24 O ATOM 0 H GLU A 63 1.451 -0.034 8.335 1.00 0.61 H new ATOM 0 HA GLU A 63 3.120 1.802 9.567 1.00 0.67 H new ATOM 0 HB2 GLU A 63 1.120 -0.230 10.539 1.00 0.79 H new ATOM 0 HB3 GLU A 63 2.094 0.630 11.715 1.00 0.79 H new ATOM 0 HG2 GLU A 63 0.505 2.058 9.535 1.00 1.73 H new ATOM 0 HG3 GLU A 63 -0.163 1.708 11.117 1.00 1.73 H new ATOM 978 N SER A 64 4.147 -1.308 10.002 1.00 0.65 N ATOM 979 CA SER A 64 5.327 -2.066 10.398 1.00 0.69 C ATOM 980 C SER A 64 6.592 -1.649 9.631 1.00 0.71 C ATOM 981 O SER A 64 7.694 -1.883 10.122 1.00 0.75 O ATOM 982 CB SER A 64 5.078 -3.573 10.289 1.00 0.72 C ATOM 983 OG SER A 64 3.910 -3.950 10.993 1.00 1.60 O ATOM 0 H SER A 64 3.412 -1.861 9.561 1.00 0.65 H new ATOM 0 HA SER A 64 5.513 -1.826 11.445 1.00 0.69 H new ATOM 0 HB2 SER A 64 4.980 -3.853 9.240 1.00 0.72 H new ATOM 0 HB3 SER A 64 5.936 -4.116 10.685 1.00 0.72 H new ATOM 0 HG SER A 64 3.124 -3.564 10.553 1.00 1.60 H new ATOM 989 N LEU A 65 6.461 -1.044 8.444 1.00 0.80 N ATOM 990 CA LEU A 65 7.582 -0.400 7.765 1.00 0.91 C ATOM 991 C LEU A 65 7.836 0.971 8.399 1.00 0.89 C ATOM 992 O LEU A 65 8.984 1.323 8.659 1.00 1.17 O ATOM 993 CB LEU A 65 7.320 -0.265 6.258 1.00 0.98 C ATOM 994 CG LEU A 65 6.925 -1.581 5.571 1.00 1.00 C ATOM 995 CD1 LEU A 65 6.627 -1.303 4.095 1.00 1.19 C ATOM 996 CD2 LEU A 65 8.026 -2.643 5.677 1.00 1.07 C ATOM 0 H LEU A 65 5.580 -0.989 7.934 1.00 0.80 H new ATOM 0 HA LEU A 65 8.469 -1.022 7.883 1.00 0.91 H new ATOM 0 HB2 LEU A 65 6.527 0.466 6.102 1.00 0.98 H new ATOM 0 HB3 LEU A 65 8.216 0.129 5.778 1.00 0.98 H new ATOM 0 HG LEU A 65 6.042 -1.972 6.077 1.00 1.00 H new ATOM 0 HD11 LEU A 65 6.346 -2.232 3.599 1.00 1.19 H new ATOM 0 HD12 LEU A 65 5.808 -0.588 4.018 1.00 1.19 H new ATOM 0 HD13 LEU A 65 7.515 -0.891 3.616 1.00 1.19 H new ATOM 0 HD21 LEU A 65 7.701 -3.555 5.177 1.00 1.07 H new ATOM 0 HD22 LEU A 65 8.935 -2.273 5.203 1.00 1.07 H new ATOM 0 HD23 LEU A 65 8.226 -2.856 6.727 1.00 1.07 H new ATOM 1008 N GLY A 66 6.761 1.722 8.664 1.00 0.85 N ATOM 1009 CA GLY A 66 6.785 2.948 9.453 1.00 0.85 C ATOM 1010 C GLY A 66 6.344 4.161 8.644 1.00 0.84 C ATOM 1011 O GLY A 66 7.015 5.193 8.670 1.00 0.93 O ATOM 0 H GLY A 66 5.829 1.484 8.325 1.00 0.85 H new ATOM 0 HA2 GLY A 66 6.133 2.834 10.319 1.00 0.85 H new ATOM 0 HA3 GLY A 66 7.793 3.114 9.833 1.00 0.85 H new ATOM 1015 N PHE A 67 5.211 4.057 7.943 1.00 0.78 N ATOM 1016 CA PHE A 67 4.622 5.161 7.194 1.00 0.76 C ATOM 1017 C PHE A 67 3.103 5.058 7.317 1.00 0.86 C ATOM 1018 O PHE A 67 2.592 3.963 7.105 1.00 1.37 O ATOM 1019 CB PHE A 67 5.011 5.072 5.710 1.00 0.81 C ATOM 1020 CG PHE A 67 6.380 4.493 5.372 1.00 0.60 C ATOM 1021 CD1 PHE A 67 7.556 5.214 5.646 1.00 1.99 C ATOM 1022 CD2 PHE A 67 6.475 3.234 4.750 1.00 1.50 C ATOM 1023 CE1 PHE A 67 8.802 4.738 5.201 1.00 1.89 C ATOM 1024 CE2 PHE A 67 7.726 2.739 4.338 1.00 1.61 C ATOM 1025 CZ PHE A 67 8.883 3.511 4.523 1.00 0.51 C ATOM 0 H PHE A 67 4.674 3.192 7.882 1.00 0.78 H new ATOM 0 HA PHE A 67 4.984 6.108 7.593 1.00 0.76 H new ATOM 0 HB2 PHE A 67 4.257 4.471 5.201 1.00 0.81 H new ATOM 0 HB3 PHE A 67 4.957 6.076 5.288 1.00 0.81 H new ATOM 0 HD1 PHE A 67 7.502 6.139 6.201 1.00 1.99 H new ATOM 0 HD2 PHE A 67 5.584 2.645 4.588 1.00 1.50 H new ATOM 0 HE1 PHE A 67 9.696 5.316 5.381 1.00 1.89 H new ATOM 0 HE2 PHE A 67 7.796 1.764 3.879 1.00 1.61 H new ATOM 0 HZ PHE A 67 9.833 3.163 4.145 1.00 0.51 H new ATOM 1035 N GLU A 68 2.387 6.158 7.585 1.00 0.69 N ATOM 1036 CA GLU A 68 0.967 6.107 7.910 1.00 0.62 C ATOM 1037 C GLU A 68 0.169 5.939 6.617 1.00 0.59 C ATOM 1038 O GLU A 68 0.192 6.848 5.793 1.00 0.64 O ATOM 1039 CB GLU A 68 0.532 7.391 8.626 1.00 0.73 C ATOM 1040 CG GLU A 68 -0.527 7.100 9.691 1.00 2.31 C ATOM 1041 CD GLU A 68 -1.846 6.586 9.118 1.00 4.12 C ATOM 1042 OE1 GLU A 68 -2.219 7.064 8.024 1.00 4.74 O ATOM 1043 OE2 GLU A 68 -2.464 5.723 9.774 1.00 5.48 O ATOM 0 H GLU A 68 2.779 7.100 7.581 1.00 0.69 H new ATOM 0 HA GLU A 68 0.781 5.264 8.575 1.00 0.62 H new ATOM 0 HB2 GLU A 68 1.398 7.863 9.090 1.00 0.73 H new ATOM 0 HB3 GLU A 68 0.135 8.099 7.899 1.00 0.73 H new ATOM 0 HG2 GLU A 68 -0.133 6.363 10.391 1.00 2.31 H new ATOM 0 HG3 GLU A 68 -0.718 8.010 10.260 1.00 2.31 H new ATOM 1050 N PRO A 69 -0.485 4.795 6.389 1.00 0.58 N ATOM 1051 CA PRO A 69 -1.118 4.476 5.123 1.00 0.65 C ATOM 1052 C PRO A 69 -2.567 4.978 5.118 1.00 0.85 C ATOM 1053 O PRO A 69 -3.506 4.203 5.297 1.00 1.39 O ATOM 1054 CB PRO A 69 -0.983 2.955 5.036 1.00 0.70 C ATOM 1055 CG PRO A 69 -1.072 2.506 6.492 1.00 0.61 C ATOM 1056 CD PRO A 69 -0.551 3.673 7.307 1.00 0.66 C ATOM 0 HA PRO A 69 -0.668 4.955 4.253 1.00 0.65 H new ATOM 0 HB2 PRO A 69 -1.776 2.516 4.431 1.00 0.70 H new ATOM 0 HB3 PRO A 69 -0.036 2.661 4.582 1.00 0.70 H new ATOM 0 HG2 PRO A 69 -2.099 2.263 6.766 1.00 0.61 H new ATOM 0 HG3 PRO A 69 -0.476 1.610 6.664 1.00 0.61 H new ATOM 0 HD2 PRO A 69 -1.213 3.891 8.145 1.00 0.66 H new ATOM 0 HD3 PRO A 69 0.431 3.451 7.725 1.00 0.66 H new ATOM 1064 N SER A 70 -2.768 6.279 4.892 1.00 0.72 N ATOM 1065 CA SER A 70 -4.064 6.912 5.066 1.00 0.77 C ATOM 1066 C SER A 70 -4.929 6.661 3.829 1.00 0.72 C ATOM 1067 O SER A 70 -4.591 7.134 2.748 1.00 0.71 O ATOM 1068 CB SER A 70 -3.871 8.417 5.303 1.00 0.91 C ATOM 1069 OG SER A 70 -2.667 8.688 5.996 1.00 1.78 O ATOM 0 H SER A 70 -2.034 6.916 4.584 1.00 0.72 H new ATOM 0 HA SER A 70 -4.570 6.486 5.932 1.00 0.77 H new ATOM 0 HB2 SER A 70 -3.865 8.938 4.346 1.00 0.91 H new ATOM 0 HB3 SER A 70 -4.714 8.807 5.873 1.00 0.91 H new ATOM 0 HG SER A 70 -2.540 8.022 6.704 1.00 1.78 H new ATOM 1075 N LEU A 71 -6.040 5.936 3.954 1.00 0.78 N ATOM 1076 CA LEU A 71 -6.980 5.736 2.854 1.00 0.86 C ATOM 1077 C LEU A 71 -7.418 7.083 2.262 1.00 1.13 C ATOM 1078 O LEU A 71 -8.135 7.826 2.929 1.00 1.59 O ATOM 1079 CB LEU A 71 -8.215 4.989 3.381 1.00 1.15 C ATOM 1080 CG LEU A 71 -7.952 3.515 3.722 1.00 1.57 C ATOM 1081 CD1 LEU A 71 -9.062 2.994 4.640 1.00 1.42 C ATOM 1082 CD2 LEU A 71 -7.929 2.666 2.446 1.00 3.41 C ATOM 0 H LEU A 71 -6.313 5.472 4.820 1.00 0.78 H new ATOM 0 HA LEU A 71 -6.490 5.155 2.073 1.00 0.86 H new ATOM 0 HB2 LEU A 71 -8.582 5.498 4.272 1.00 1.15 H new ATOM 0 HB3 LEU A 71 -9.007 5.043 2.634 1.00 1.15 H new ATOM 0 HG LEU A 71 -6.986 3.443 4.221 1.00 1.57 H new ATOM 0 HD11 LEU A 71 -8.874 1.948 4.881 1.00 1.42 H new ATOM 0 HD12 LEU A 71 -9.080 3.580 5.559 1.00 1.42 H new ATOM 0 HD13 LEU A 71 -10.024 3.083 4.135 1.00 1.42 H new ATOM 0 HD21 LEU A 71 -7.741 1.624 2.706 1.00 3.41 H new ATOM 0 HD22 LEU A 71 -8.890 2.746 1.938 1.00 3.41 H new ATOM 0 HD23 LEU A 71 -7.139 3.023 1.785 1.00 3.41 H new ATOM 1094 N VAL A 72 -7.019 7.407 1.022 1.00 1.50 N ATOM 1095 CA VAL A 72 -7.467 8.654 0.388 1.00 1.74 C ATOM 1096 C VAL A 72 -8.997 8.744 0.321 1.00 1.12 C ATOM 1097 O VAL A 72 -9.560 9.829 0.447 1.00 1.86 O ATOM 1098 CB VAL A 72 -6.840 8.863 -1.010 1.00 3.09 C ATOM 1099 CG1 VAL A 72 -7.665 8.256 -2.154 1.00 4.57 C ATOM 1100 CG2 VAL A 72 -6.678 10.361 -1.304 1.00 4.13 C ATOM 0 H VAL A 72 -6.399 6.835 0.449 1.00 1.50 H new ATOM 0 HA VAL A 72 -7.112 9.464 1.026 1.00 1.74 H new ATOM 0 HB VAL A 72 -5.878 8.351 -0.973 1.00 3.09 H new ATOM 0 HG11 VAL A 72 -7.163 8.442 -3.103 1.00 4.57 H new ATOM 0 HG12 VAL A 72 -7.764 7.181 -2.001 1.00 4.57 H new ATOM 0 HG13 VAL A 72 -8.655 8.713 -2.171 1.00 4.57 H new ATOM 0 HG21 VAL A 72 -6.235 10.492 -2.291 1.00 4.13 H new ATOM 0 HG22 VAL A 72 -7.654 10.845 -1.277 1.00 4.13 H new ATOM 0 HG23 VAL A 72 -6.029 10.811 -0.553 1.00 4.13 H new