USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=23 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 28 LYS NZ :NH3+ 154:sc= 1 (180deg=-0.904) USER MOD Set 1.2: A 61 THR OG1 : rot 84:sc= 0.554 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= 0 USER MOD Set 2.2: A 18 CYS SG : rot -106:sc= -0.134 USER MOD Single : A 13 MET CE :methyl -156:sc= -0.16 (180deg=-2.32) USER MOD Single : A 14 THR OG1 : rot -34:sc= 0.827 USER MOD Single : A 17 SER OG : rot 103:sc= 0.0785 USER MOD Single : A 20 HIS : no HD1:sc= -0.822 K(o=-0.82,f=-1.4) USER MOD Single : A 21 LYS NZ :NH3+ 172:sc=-0.00576 (180deg=-0.112) USER MOD Single : A 24 SER OG : rot 83:sc= 1.14 USER MOD Single : A 25 SER OG : rot -160:sc= 0 USER MOD Single : A 27 THR OG1 : rot 22:sc= 1.21 USER MOD Single : A 29 HIS : no HE2:sc= -0.578 K(o=-0.58,f=-8.2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= -1.06 USER MOD Single : A 36 SER OG : rot 48:sc= 1.24 USER MOD Single : A 41 THR OG1 : rot 49:sc= 0.331 USER MOD Single : A 42 ASN : amide:sc= 0.881 K(o=0.88,f=-0.02) USER MOD Single : A 43 LYS NZ :NH3+ 137:sc= 0.936 (180deg=-3.89!) USER MOD Single : A 45 HIS : no HE2:sc= -0.827 X(o=-0.83,f=-0.45) USER MOD Single : A 47 LYS NZ :NH3+ -176:sc= -0.951 (180deg=-1) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 1.01 K(o=1,f=-4.8!) USER MOD Single : A 64 SER OG : rot 67:sc= 1.2 USER MOD Single : A 70 SER OG : rot 74:sc= 0.367 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 -9.225 -1.590 -6.935 1.00 1.29 N ATOM 47 CA VAL A 5 -8.146 -0.776 -6.396 1.00 0.88 C ATOM 48 C VAL A 5 -8.603 -0.271 -5.030 1.00 0.89 C ATOM 49 O VAL A 5 -9.782 0.041 -4.869 1.00 1.31 O ATOM 50 CB VAL A 5 -7.845 0.422 -7.323 1.00 1.22 C ATOM 51 CG1 VAL A 5 -6.654 1.240 -6.800 1.00 2.81 C ATOM 52 CG2 VAL A 5 -7.525 -0.012 -8.756 1.00 2.34 C ATOM 0 HA VAL A 5 -7.233 -1.366 -6.314 1.00 0.88 H new ATOM 0 HB VAL A 5 -8.752 1.027 -7.328 1.00 1.22 H new ATOM 0 HG11 VAL A 5 -6.464 2.077 -7.472 1.00 2.81 H new ATOM 0 HG12 VAL A 5 -6.882 1.619 -5.804 1.00 2.81 H new ATOM 0 HG13 VAL A 5 -5.769 0.605 -6.753 1.00 2.81 H new ATOM 0 HG21 VAL A 5 -7.321 0.868 -9.366 1.00 2.34 H new ATOM 0 HG22 VAL A 5 -6.650 -0.662 -8.753 1.00 2.34 H new ATOM 0 HG23 VAL A 5 -8.376 -0.552 -9.171 1.00 2.34 H new ATOM 62 N LEU A 6 -7.681 -0.144 -4.074 1.00 0.73 N ATOM 63 CA LEU A 6 -7.813 0.754 -2.944 1.00 0.82 C ATOM 64 C LEU A 6 -6.573 1.636 -2.993 1.00 0.74 C ATOM 65 O LEU A 6 -5.501 1.143 -3.353 1.00 0.73 O ATOM 66 CB LEU A 6 -7.852 -0.058 -1.648 1.00 1.01 C ATOM 67 CG LEU A 6 -7.833 0.806 -0.378 1.00 1.54 C ATOM 68 CD1 LEU A 6 -9.085 1.683 -0.251 1.00 2.60 C ATOM 69 CD2 LEU A 6 -7.716 -0.081 0.866 1.00 2.21 C ATOM 0 H LEU A 6 -6.810 -0.675 -4.071 1.00 0.73 H new ATOM 0 HA LEU A 6 -8.727 1.347 -2.981 1.00 0.82 H new ATOM 0 HB2 LEU A 6 -8.750 -0.676 -1.643 1.00 1.01 H new ATOM 0 HB3 LEU A 6 -6.999 -0.736 -1.628 1.00 1.01 H new ATOM 0 HG LEU A 6 -6.966 1.462 -0.456 1.00 1.54 H new ATOM 0 HD11 LEU A 6 -9.024 2.274 0.663 1.00 2.60 H new ATOM 0 HD12 LEU A 6 -9.151 2.349 -1.111 1.00 2.60 H new ATOM 0 HD13 LEU A 6 -9.971 1.049 -0.214 1.00 2.60 H new ATOM 0 HD21 LEU A 6 -7.704 0.544 1.759 1.00 2.21 H new ATOM 0 HD22 LEU A 6 -8.568 -0.760 0.910 1.00 2.21 H new ATOM 0 HD23 LEU A 6 -6.793 -0.659 0.815 1.00 2.21 H new ATOM 81 N GLU A 7 -6.709 2.911 -2.628 1.00 0.80 N ATOM 82 CA GLU A 7 -5.582 3.812 -2.490 1.00 0.80 C ATOM 83 C GLU A 7 -5.441 4.207 -1.024 1.00 0.82 C ATOM 84 O GLU A 7 -6.434 4.519 -0.365 1.00 1.25 O ATOM 85 CB GLU A 7 -5.727 5.013 -3.424 1.00 0.86 C ATOM 86 CG GLU A 7 -5.879 4.571 -4.886 1.00 0.96 C ATOM 87 CD GLU A 7 -5.473 5.697 -5.816 1.00 1.24 C ATOM 88 OE1 GLU A 7 -6.111 6.770 -5.771 1.00 2.05 O ATOM 89 OE2 GLU A 7 -4.427 5.576 -6.491 1.00 2.19 O ATOM 0 H GLU A 7 -7.610 3.342 -2.421 1.00 0.80 H new ATOM 0 HA GLU A 7 -4.661 3.312 -2.791 1.00 0.80 H new ATOM 0 HB2 GLU A 7 -6.595 5.603 -3.129 1.00 0.86 H new ATOM 0 HB3 GLU A 7 -4.854 5.659 -3.327 1.00 0.86 H new ATOM 0 HG2 GLU A 7 -5.261 3.693 -5.075 1.00 0.96 H new ATOM 0 HG3 GLU A 7 -6.912 4.282 -5.081 1.00 0.96 H new ATOM 96 N LEU A 8 -4.212 4.127 -0.512 1.00 0.55 N ATOM 97 CA LEU A 8 -3.842 4.476 0.847 1.00 0.63 C ATOM 98 C LEU A 8 -2.837 5.615 0.729 1.00 0.53 C ATOM 99 O LEU A 8 -1.825 5.480 0.043 1.00 0.47 O ATOM 100 CB LEU A 8 -3.241 3.250 1.561 1.00 0.81 C ATOM 101 CG LEU A 8 -4.292 2.145 1.726 1.00 1.54 C ATOM 102 CD1 LEU A 8 -3.631 0.773 1.624 1.00 1.84 C ATOM 103 CD2 LEU A 8 -4.993 2.273 3.078 1.00 2.84 C ATOM 0 H LEU A 8 -3.418 3.802 -1.063 1.00 0.55 H new ATOM 0 HA LEU A 8 -4.701 4.788 1.442 1.00 0.63 H new ATOM 0 HB2 LEU A 8 -2.394 2.870 0.990 1.00 0.81 H new ATOM 0 HB3 LEU A 8 -2.860 3.544 2.539 1.00 0.81 H new ATOM 0 HG LEU A 8 -5.030 2.251 0.931 1.00 1.54 H new ATOM 0 HD11 LEU A 8 -4.386 -0.004 1.743 1.00 1.84 H new ATOM 0 HD12 LEU A 8 -3.154 0.670 0.649 1.00 1.84 H new ATOM 0 HD13 LEU A 8 -2.880 0.672 2.407 1.00 1.84 H new ATOM 0 HD21 LEU A 8 -5.736 1.482 3.179 1.00 2.84 H new ATOM 0 HD22 LEU A 8 -4.258 2.186 3.878 1.00 2.84 H new ATOM 0 HD23 LEU A 8 -5.486 3.243 3.142 1.00 2.84 H new ATOM 115 N VAL A 9 -3.126 6.740 1.376 1.00 0.66 N ATOM 116 CA VAL A 9 -2.216 7.869 1.453 1.00 0.73 C ATOM 117 C VAL A 9 -1.194 7.500 2.526 1.00 0.63 C ATOM 118 O VAL A 9 -1.454 7.631 3.719 1.00 0.62 O ATOM 119 CB VAL A 9 -2.975 9.175 1.742 1.00 0.97 C ATOM 120 CG1 VAL A 9 -2.001 10.360 1.734 1.00 1.07 C ATOM 121 CG2 VAL A 9 -4.057 9.416 0.679 1.00 1.44 C ATOM 0 H VAL A 9 -4.008 6.891 1.865 1.00 0.66 H new ATOM 0 HA VAL A 9 -1.707 8.061 0.508 1.00 0.73 H new ATOM 0 HB VAL A 9 -3.444 9.086 2.722 1.00 0.97 H new ATOM 0 HG11 VAL A 9 -2.547 11.281 1.939 1.00 1.07 H new ATOM 0 HG12 VAL A 9 -1.240 10.211 2.500 1.00 1.07 H new ATOM 0 HG13 VAL A 9 -1.523 10.432 0.757 1.00 1.07 H new ATOM 0 HG21 VAL A 9 -4.584 10.344 0.900 1.00 1.44 H new ATOM 0 HG22 VAL A 9 -3.592 9.488 -0.304 1.00 1.44 H new ATOM 0 HG23 VAL A 9 -4.765 8.587 0.686 1.00 1.44 H new ATOM 131 N VAL A 10 -0.063 6.953 2.086 1.00 0.67 N ATOM 132 CA VAL A 10 0.984 6.378 2.901 1.00 0.61 C ATOM 133 C VAL A 10 1.913 7.494 3.370 1.00 0.64 C ATOM 134 O VAL A 10 2.967 7.735 2.780 1.00 0.70 O ATOM 135 CB VAL A 10 1.701 5.266 2.115 1.00 0.59 C ATOM 136 CG1 VAL A 10 0.843 4.000 2.085 1.00 0.73 C ATOM 137 CG2 VAL A 10 2.013 5.631 0.661 1.00 0.83 C ATOM 0 H VAL A 10 0.152 6.900 1.090 1.00 0.67 H new ATOM 0 HA VAL A 10 0.576 5.905 3.794 1.00 0.61 H new ATOM 0 HB VAL A 10 2.644 5.113 2.640 1.00 0.59 H new ATOM 0 HG11 VAL A 10 1.362 3.222 1.526 1.00 0.73 H new ATOM 0 HG12 VAL A 10 0.665 3.657 3.104 1.00 0.73 H new ATOM 0 HG13 VAL A 10 -0.110 4.218 1.604 1.00 0.73 H new ATOM 0 HG21 VAL A 10 2.518 4.795 0.176 1.00 0.83 H new ATOM 0 HG22 VAL A 10 1.085 5.849 0.133 1.00 0.83 H new ATOM 0 HG23 VAL A 10 2.659 6.509 0.637 1.00 0.83 H new ATOM 147 N ARG A 11 1.548 8.171 4.459 1.00 0.65 N ATOM 148 CA ARG A 11 2.289 9.362 4.845 1.00 0.73 C ATOM 149 C ARG A 11 3.611 8.913 5.466 1.00 0.68 C ATOM 150 O ARG A 11 3.623 8.022 6.316 1.00 0.70 O ATOM 151 CB ARG A 11 1.508 10.228 5.842 1.00 0.86 C ATOM 152 CG ARG A 11 0.110 10.628 5.347 1.00 1.47 C ATOM 153 CD ARG A 11 -0.643 11.450 6.405 1.00 1.79 C ATOM 154 NE ARG A 11 0.101 12.671 6.773 1.00 2.56 N ATOM 155 CZ ARG A 11 0.881 12.826 7.859 1.00 3.50 C ATOM 156 NH1 ARG A 11 0.805 11.983 8.885 1.00 3.87 N ATOM 157 NH2 ARG A 11 1.762 13.831 7.911 1.00 5.00 N ATOM 0 H ARG A 11 0.769 7.923 5.069 1.00 0.65 H new ATOM 0 HA ARG A 11 2.460 9.975 3.960 1.00 0.73 H new ATOM 0 HB2 ARG A 11 1.410 9.685 6.782 1.00 0.86 H new ATOM 0 HB3 ARG A 11 2.081 11.131 6.053 1.00 0.86 H new ATOM 0 HG2 ARG A 11 0.199 11.208 4.429 1.00 1.47 H new ATOM 0 HG3 ARG A 11 -0.462 9.733 5.104 1.00 1.47 H new ATOM 0 HD2 ARG A 11 -1.626 11.723 6.022 1.00 1.79 H new ATOM 0 HD3 ARG A 11 -0.805 10.840 7.294 1.00 1.79 H new ATOM 0 HE ARG A 11 0.016 13.471 6.146 1.00 2.56 H new ATOM 0 HH11 ARG A 11 0.148 11.203 8.857 1.00 3.87 H new ATOM 0 HH12 ARG A 11 1.404 12.116 9.700 1.00 3.87 H new ATOM 0 HH21 ARG A 11 1.843 14.480 7.128 1.00 5.00 H new ATOM 0 HH22 ARG A 11 2.353 13.949 8.734 1.00 5.00 H new ATOM 171 N GLY A 12 4.716 9.507 5.008 1.00 0.80 N ATOM 172 CA GLY A 12 6.061 9.211 5.474 1.00 0.85 C ATOM 173 C GLY A 12 6.982 8.873 4.304 1.00 0.93 C ATOM 174 O GLY A 12 8.082 9.412 4.213 1.00 1.25 O ATOM 0 H GLY A 12 4.693 10.225 4.284 1.00 0.80 H new ATOM 0 HA2 GLY A 12 6.458 10.068 6.019 1.00 0.85 H new ATOM 0 HA3 GLY A 12 6.032 8.375 6.172 1.00 0.85 H new ATOM 178 N MET A 13 6.545 7.984 3.406 1.00 0.82 N ATOM 179 CA MET A 13 7.394 7.525 2.316 1.00 0.93 C ATOM 180 C MET A 13 7.720 8.684 1.370 1.00 1.21 C ATOM 181 O MET A 13 6.808 9.385 0.929 1.00 1.60 O ATOM 182 CB MET A 13 6.757 6.331 1.595 1.00 1.17 C ATOM 183 CG MET A 13 5.355 6.587 1.027 1.00 1.20 C ATOM 184 SD MET A 13 5.069 6.009 -0.669 1.00 1.56 S ATOM 185 CE MET A 13 6.360 6.893 -1.559 1.00 1.15 C ATOM 0 H MET A 13 5.612 7.573 3.417 1.00 0.82 H new ATOM 0 HA MET A 13 8.341 7.171 2.725 1.00 0.93 H new ATOM 0 HB2 MET A 13 7.413 6.027 0.779 1.00 1.17 H new ATOM 0 HB3 MET A 13 6.703 5.493 2.290 1.00 1.17 H new ATOM 0 HG2 MET A 13 4.626 6.108 1.681 1.00 1.20 H new ATOM 0 HG3 MET A 13 5.160 7.659 1.063 1.00 1.20 H new ATOM 0 HE1 MET A 13 6.075 6.995 -2.606 1.00 1.15 H new ATOM 0 HE2 MET A 13 6.492 7.882 -1.121 1.00 1.15 H new ATOM 0 HE3 MET A 13 7.295 6.338 -1.490 1.00 1.15 H new ATOM 195 N THR A 14 9.006 8.913 1.082 1.00 1.14 N ATOM 196 CA THR A 14 9.445 10.141 0.422 1.00 1.40 C ATOM 197 C THR A 14 10.614 9.949 -0.553 1.00 1.12 C ATOM 198 O THR A 14 11.096 10.944 -1.094 1.00 1.12 O ATOM 199 CB THR A 14 9.743 11.208 1.492 1.00 1.86 C ATOM 200 OG1 THR A 14 9.996 12.458 0.884 1.00 2.62 O ATOM 201 CG2 THR A 14 10.926 10.831 2.389 1.00 1.87 C ATOM 0 H THR A 14 9.760 8.261 1.297 1.00 1.14 H new ATOM 0 HA THR A 14 8.628 10.481 -0.215 1.00 1.40 H new ATOM 0 HB THR A 14 8.856 11.271 2.123 1.00 1.86 H new ATOM 0 HG1 THR A 14 10.449 12.319 0.026 1.00 2.62 H new ATOM 0 HG21 THR A 14 11.091 11.619 3.124 1.00 1.87 H new ATOM 0 HG22 THR A 14 10.709 9.895 2.903 1.00 1.87 H new ATOM 0 HG23 THR A 14 11.821 10.711 1.779 1.00 1.87 H new ATOM 209 N CYS A 15 11.064 8.716 -0.812 1.00 1.06 N ATOM 210 CA CYS A 15 12.139 8.451 -1.759 1.00 0.97 C ATOM 211 C CYS A 15 12.098 6.986 -2.183 1.00 0.76 C ATOM 212 O CYS A 15 11.408 6.175 -1.560 1.00 0.68 O ATOM 213 CB CYS A 15 13.504 8.855 -1.175 1.00 1.08 C ATOM 214 SG CYS A 15 13.749 8.599 0.601 1.00 1.55 S ATOM 0 H CYS A 15 10.689 7.878 -0.368 1.00 1.06 H new ATOM 0 HA CYS A 15 11.994 9.062 -2.650 1.00 0.97 H new ATOM 0 HB2 CYS A 15 14.277 8.300 -1.707 1.00 1.08 H new ATOM 0 HB3 CYS A 15 13.665 9.911 -1.390 1.00 1.08 H new ATOM 0 HG CYS A 15 14.945 8.985 0.934 1.00 1.55 H new ATOM 219 N ALA A 16 12.837 6.663 -3.252 1.00 0.75 N ATOM 220 CA ALA A 16 12.921 5.332 -3.846 1.00 0.67 C ATOM 221 C ALA A 16 13.077 4.249 -2.776 1.00 0.60 C ATOM 222 O ALA A 16 12.393 3.226 -2.810 1.00 0.62 O ATOM 223 CB ALA A 16 14.089 5.288 -4.835 1.00 0.74 C ATOM 0 H ALA A 16 13.412 7.349 -3.741 1.00 0.75 H new ATOM 0 HA ALA A 16 11.990 5.130 -4.376 1.00 0.67 H new ATOM 0 HB1 ALA A 16 14.153 4.295 -5.279 1.00 0.74 H new ATOM 0 HB2 ALA A 16 13.929 6.027 -5.620 1.00 0.74 H new ATOM 0 HB3 ALA A 16 15.018 5.511 -4.311 1.00 0.74 H new ATOM 229 N SER A 17 13.970 4.513 -1.818 1.00 0.60 N ATOM 230 CA SER A 17 14.198 3.725 -0.624 1.00 0.68 C ATOM 231 C SER A 17 12.894 3.252 0.022 1.00 0.62 C ATOM 232 O SER A 17 12.762 2.082 0.373 1.00 0.74 O ATOM 233 CB SER A 17 15.017 4.591 0.337 1.00 0.95 C ATOM 234 OG SER A 17 16.087 5.173 -0.387 1.00 1.88 O ATOM 0 H SER A 17 14.581 5.328 -1.866 1.00 0.60 H new ATOM 0 HA SER A 17 14.738 2.814 -0.881 1.00 0.68 H new ATOM 0 HB2 SER A 17 14.390 5.367 0.776 1.00 0.95 H new ATOM 0 HB3 SER A 17 15.400 3.987 1.159 1.00 0.95 H new ATOM 0 HG SER A 17 15.880 6.111 -0.580 1.00 1.88 H new ATOM 240 N CYS A 18 11.948 4.171 0.220 1.00 0.57 N ATOM 241 CA CYS A 18 10.628 3.853 0.723 1.00 0.58 C ATOM 242 C CYS A 18 9.791 3.142 -0.338 1.00 0.51 C ATOM 243 O CYS A 18 9.209 2.095 -0.060 1.00 0.54 O ATOM 244 CB CYS A 18 9.942 5.125 1.210 1.00 0.71 C ATOM 245 SG CYS A 18 10.916 6.093 2.386 1.00 0.94 S ATOM 0 H CYS A 18 12.086 5.164 0.031 1.00 0.57 H new ATOM 0 HA CYS A 18 10.729 3.168 1.565 1.00 0.58 H new ATOM 0 HB2 CYS A 18 9.708 5.750 0.348 1.00 0.71 H new ATOM 0 HB3 CYS A 18 8.994 4.857 1.676 1.00 0.71 H new ATOM 0 HG CYS A 18 10.425 5.946 3.581 1.00 0.94 H new ATOM 250 N VAL A 19 9.716 3.720 -1.543 1.00 0.52 N ATOM 251 CA VAL A 19 8.847 3.254 -2.621 1.00 0.53 C ATOM 252 C VAL A 19 8.988 1.745 -2.755 1.00 0.54 C ATOM 253 O VAL A 19 8.031 0.985 -2.585 1.00 0.54 O ATOM 254 CB VAL A 19 9.208 3.963 -3.943 1.00 0.56 C ATOM 255 CG1 VAL A 19 8.481 3.404 -5.175 1.00 0.57 C ATOM 256 CG2 VAL A 19 8.930 5.464 -3.855 1.00 0.66 C ATOM 0 H VAL A 19 10.269 4.539 -1.797 1.00 0.52 H new ATOM 0 HA VAL A 19 7.810 3.494 -2.388 1.00 0.53 H new ATOM 0 HB VAL A 19 10.273 3.774 -4.077 1.00 0.56 H new ATOM 0 HG11 VAL A 19 8.790 3.957 -6.062 1.00 0.57 H new ATOM 0 HG12 VAL A 19 8.732 2.350 -5.298 1.00 0.57 H new ATOM 0 HG13 VAL A 19 7.404 3.508 -5.040 1.00 0.57 H new ATOM 0 HG21 VAL A 19 9.193 5.939 -4.800 1.00 0.66 H new ATOM 0 HG22 VAL A 19 7.872 5.627 -3.650 1.00 0.66 H new ATOM 0 HG23 VAL A 19 9.526 5.898 -3.052 1.00 0.66 H new ATOM 266 N HIS A 20 10.222 1.316 -3.013 1.00 0.57 N ATOM 267 CA HIS A 20 10.495 -0.070 -3.277 1.00 0.59 C ATOM 268 C HIS A 20 10.328 -0.935 -2.024 1.00 0.55 C ATOM 269 O HIS A 20 10.055 -2.128 -2.150 1.00 0.54 O ATOM 270 CB HIS A 20 11.828 -0.188 -4.021 1.00 0.66 C ATOM 271 CG HIS A 20 13.094 0.283 -3.347 1.00 0.71 C ATOM 272 ND1 HIS A 20 14.197 0.770 -4.015 1.00 0.85 N ATOM 273 CD2 HIS A 20 13.446 0.149 -2.032 1.00 0.74 C ATOM 274 CE1 HIS A 20 15.185 0.921 -3.117 1.00 0.94 C ATOM 275 NE2 HIS A 20 14.780 0.542 -1.895 1.00 0.87 N ATOM 0 H HIS A 20 11.042 1.921 -3.042 1.00 0.57 H new ATOM 0 HA HIS A 20 9.749 -0.491 -3.951 1.00 0.59 H new ATOM 0 HB2 HIS A 20 11.966 -1.237 -4.281 1.00 0.66 H new ATOM 0 HB3 HIS A 20 11.731 0.362 -4.957 1.00 0.66 H new ATOM 0 HD2 HIS A 20 12.804 -0.200 -1.237 1.00 0.74 H new ATOM 0 HE1 HIS A 20 16.171 1.296 -3.347 1.00 0.94 H new ATOM 0 HE2 HIS A 20 15.334 0.541 -1.039 1.00 0.87 H new ATOM 283 N LYS A 21 10.441 -0.357 -0.818 1.00 0.59 N ATOM 284 CA LYS A 21 10.182 -1.091 0.410 1.00 0.57 C ATOM 285 C LYS A 21 8.699 -1.413 0.457 1.00 0.52 C ATOM 286 O LYS A 21 8.350 -2.577 0.642 1.00 0.56 O ATOM 287 CB LYS A 21 10.607 -0.311 1.666 1.00 0.65 C ATOM 288 CG LYS A 21 12.108 -0.392 1.952 1.00 1.15 C ATOM 289 CD LYS A 21 12.469 -1.688 2.695 1.00 2.25 C ATOM 290 CE LYS A 21 13.972 -1.788 2.990 1.00 3.35 C ATOM 291 NZ LYS A 21 14.458 -0.678 3.836 1.00 3.82 N ATOM 0 H LYS A 21 10.710 0.617 -0.677 1.00 0.59 H new ATOM 0 HA LYS A 21 10.778 -2.004 0.407 1.00 0.57 H new ATOM 0 HB2 LYS A 21 10.323 0.735 1.549 1.00 0.65 H new ATOM 0 HB3 LYS A 21 10.059 -0.696 2.526 1.00 0.65 H new ATOM 0 HG2 LYS A 21 12.662 -0.342 1.014 1.00 1.15 H new ATOM 0 HG3 LYS A 21 12.413 0.468 2.548 1.00 1.15 H new ATOM 0 HD2 LYS A 21 11.913 -1.735 3.631 1.00 2.25 H new ATOM 0 HD3 LYS A 21 12.160 -2.546 2.097 1.00 2.25 H new ATOM 0 HE2 LYS A 21 14.179 -2.736 3.486 1.00 3.35 H new ATOM 0 HE3 LYS A 21 14.524 -1.793 2.050 1.00 3.35 H new ATOM 0 HZ1 LYS A 21 15.442 -0.862 4.118 1.00 3.82 H new ATOM 0 HZ2 LYS A 21 14.412 0.212 3.301 1.00 3.82 H new ATOM 0 HZ3 LYS A 21 13.863 -0.603 4.685 1.00 3.82 H new ATOM 305 N ILE A 22 7.833 -0.408 0.277 1.00 0.49 N ATOM 306 CA ILE A 22 6.402 -0.670 0.242 1.00 0.46 C ATOM 307 C ILE A 22 6.122 -1.718 -0.830 1.00 0.45 C ATOM 308 O ILE A 22 5.609 -2.786 -0.514 1.00 0.48 O ATOM 309 CB ILE A 22 5.552 0.603 0.062 1.00 0.51 C ATOM 310 CG1 ILE A 22 5.940 1.663 1.102 1.00 0.53 C ATOM 311 CG2 ILE A 22 4.070 0.219 0.213 1.00 0.74 C ATOM 312 CD1 ILE A 22 4.972 2.845 1.170 1.00 0.72 C ATOM 0 H ILE A 22 8.096 0.570 0.157 1.00 0.49 H new ATOM 0 HA ILE A 22 6.099 -1.059 1.214 1.00 0.46 H new ATOM 0 HB ILE A 22 5.728 1.029 -0.926 1.00 0.51 H new ATOM 0 HG12 ILE A 22 5.994 1.193 2.084 1.00 0.53 H new ATOM 0 HG13 ILE A 22 6.938 2.036 0.872 1.00 0.53 H new ATOM 0 HG21 ILE A 22 3.450 1.107 0.089 1.00 0.74 H new ATOM 0 HG22 ILE A 22 3.806 -0.517 -0.546 1.00 0.74 H new ATOM 0 HG23 ILE A 22 3.903 -0.205 1.203 1.00 0.74 H new ATOM 0 HD11 ILE A 22 5.313 3.551 1.927 1.00 0.72 H new ATOM 0 HD12 ILE A 22 4.936 3.342 0.200 1.00 0.72 H new ATOM 0 HD13 ILE A 22 3.977 2.486 1.431 1.00 0.72 H new ATOM 324 N GLU A 23 6.485 -1.444 -2.083 1.00 0.44 N ATOM 325 CA GLU A 23 6.164 -2.333 -3.191 1.00 0.45 C ATOM 326 C GLU A 23 6.629 -3.773 -2.915 1.00 0.49 C ATOM 327 O GLU A 23 5.810 -4.695 -2.925 1.00 0.50 O ATOM 328 CB GLU A 23 6.684 -1.719 -4.499 1.00 0.56 C ATOM 329 CG GLU A 23 5.923 -0.408 -4.770 1.00 1.28 C ATOM 330 CD GLU A 23 6.406 0.372 -5.989 1.00 1.48 C ATOM 331 OE1 GLU A 23 7.515 0.057 -6.471 1.00 2.00 O ATOM 332 OE2 GLU A 23 5.651 1.283 -6.408 1.00 2.76 O ATOM 0 H GLU A 23 7.004 -0.608 -2.353 1.00 0.44 H new ATOM 0 HA GLU A 23 5.084 -2.426 -3.302 1.00 0.45 H new ATOM 0 HB2 GLU A 23 7.754 -1.526 -4.426 1.00 0.56 H new ATOM 0 HB3 GLU A 23 6.542 -2.415 -5.325 1.00 0.56 H new ATOM 0 HG2 GLU A 23 4.865 -0.638 -4.899 1.00 1.28 H new ATOM 0 HG3 GLU A 23 6.005 0.232 -3.891 1.00 1.28 H new ATOM 339 N SER A 24 7.915 -3.966 -2.599 1.00 0.56 N ATOM 340 CA SER A 24 8.454 -5.294 -2.320 1.00 0.66 C ATOM 341 C SER A 24 7.762 -5.952 -1.120 1.00 0.68 C ATOM 342 O SER A 24 7.434 -7.138 -1.154 1.00 0.80 O ATOM 343 CB SER A 24 9.965 -5.223 -2.079 1.00 0.76 C ATOM 344 OG SER A 24 10.613 -4.587 -3.162 1.00 1.76 O ATOM 0 H SER A 24 8.600 -3.214 -2.531 1.00 0.56 H new ATOM 0 HA SER A 24 8.259 -5.911 -3.197 1.00 0.66 H new ATOM 0 HB2 SER A 24 10.166 -4.678 -1.157 1.00 0.76 H new ATOM 0 HB3 SER A 24 10.365 -6.228 -1.948 1.00 0.76 H new ATOM 0 HG SER A 24 10.560 -3.615 -3.050 1.00 1.76 H new ATOM 350 N SER A 25 7.571 -5.198 -0.035 1.00 0.64 N ATOM 351 CA SER A 25 6.983 -5.719 1.190 1.00 0.74 C ATOM 352 C SER A 25 5.547 -6.180 0.933 1.00 0.67 C ATOM 353 O SER A 25 5.181 -7.300 1.282 1.00 0.69 O ATOM 354 CB SER A 25 7.055 -4.641 2.273 1.00 0.87 C ATOM 355 OG SER A 25 6.579 -5.129 3.513 1.00 1.25 O ATOM 0 H SER A 25 7.821 -4.210 0.014 1.00 0.64 H new ATOM 0 HA SER A 25 7.541 -6.590 1.535 1.00 0.74 H new ATOM 0 HB2 SER A 25 8.085 -4.301 2.384 1.00 0.87 H new ATOM 0 HB3 SER A 25 6.465 -3.776 1.969 1.00 0.87 H new ATOM 0 HG SER A 25 6.336 -4.375 4.090 1.00 1.25 H new ATOM 361 N LEU A 26 4.741 -5.329 0.300 1.00 0.65 N ATOM 362 CA LEU A 26 3.369 -5.640 -0.070 1.00 0.64 C ATOM 363 C LEU A 26 3.305 -6.967 -0.828 1.00 0.76 C ATOM 364 O LEU A 26 2.506 -7.836 -0.479 1.00 0.88 O ATOM 365 CB LEU A 26 2.789 -4.483 -0.895 1.00 0.53 C ATOM 366 CG LEU A 26 2.018 -3.441 -0.070 1.00 0.78 C ATOM 367 CD1 LEU A 26 0.668 -3.967 0.414 1.00 1.78 C ATOM 368 CD2 LEU A 26 2.769 -2.918 1.159 1.00 1.27 C ATOM 0 H LEU A 26 5.032 -4.390 0.027 1.00 0.65 H new ATOM 0 HA LEU A 26 2.764 -5.756 0.830 1.00 0.64 H new ATOM 0 HB2 LEU A 26 3.603 -3.983 -1.420 1.00 0.53 H new ATOM 0 HB3 LEU A 26 2.123 -4.892 -1.655 1.00 0.53 H new ATOM 0 HG LEU A 26 1.887 -2.618 -0.773 1.00 0.78 H new ATOM 0 HD11 LEU A 26 0.162 -3.194 0.992 1.00 1.78 H new ATOM 0 HD12 LEU A 26 0.054 -4.238 -0.445 1.00 1.78 H new ATOM 0 HD13 LEU A 26 0.823 -4.845 1.041 1.00 1.78 H new ATOM 0 HD21 LEU A 26 2.150 -2.188 1.680 1.00 1.27 H new ATOM 0 HD22 LEU A 26 2.993 -3.748 1.829 1.00 1.27 H new ATOM 0 HD23 LEU A 26 3.699 -2.445 0.843 1.00 1.27 H new ATOM 380 N THR A 27 4.180 -7.168 -1.818 1.00 0.85 N ATOM 381 CA THR A 27 4.190 -8.414 -2.576 1.00 1.15 C ATOM 382 C THR A 27 4.503 -9.670 -1.742 1.00 1.46 C ATOM 383 O THR A 27 4.468 -10.766 -2.296 1.00 2.13 O ATOM 384 CB THR A 27 5.085 -8.279 -3.819 1.00 1.37 C ATOM 385 OG1 THR A 27 6.301 -7.630 -3.518 1.00 2.02 O ATOM 386 CG2 THR A 27 4.384 -7.444 -4.894 1.00 1.25 C ATOM 0 H THR A 27 4.883 -6.488 -2.108 1.00 0.85 H new ATOM 0 HA THR A 27 3.165 -8.580 -2.909 1.00 1.15 H new ATOM 0 HB THR A 27 5.281 -9.291 -4.172 1.00 1.37 H new ATOM 0 HG1 THR A 27 6.485 -7.708 -2.559 1.00 2.02 H new ATOM 0 HG21 THR A 27 5.031 -7.358 -5.767 1.00 1.25 H new ATOM 0 HG22 THR A 27 3.451 -7.929 -5.180 1.00 1.25 H new ATOM 0 HG23 THR A 27 4.171 -6.450 -4.501 1.00 1.25 H new ATOM 394 N LYS A 28 4.746 -9.566 -0.426 1.00 1.71 N ATOM 395 CA LYS A 28 4.707 -10.741 0.437 1.00 1.91 C ATOM 396 C LYS A 28 3.343 -11.428 0.352 1.00 1.23 C ATOM 397 O LYS A 28 3.261 -12.653 0.408 1.00 1.31 O ATOM 398 CB LYS A 28 5.030 -10.384 1.904 1.00 2.57 C ATOM 399 CG LYS A 28 3.852 -9.749 2.672 1.00 3.31 C ATOM 400 CD LYS A 28 4.263 -9.269 4.065 1.00 4.23 C ATOM 401 CE LYS A 28 3.235 -8.305 4.680 1.00 5.27 C ATOM 402 NZ LYS A 28 1.962 -8.906 5.147 1.00 6.42 N ATOM 0 H LYS A 28 4.968 -8.692 0.051 1.00 1.71 H new ATOM 0 HA LYS A 28 5.475 -11.429 0.083 1.00 1.91 H new ATOM 0 HB2 LYS A 28 5.345 -11.288 2.426 1.00 2.57 H new ATOM 0 HB3 LYS A 28 5.875 -9.695 1.922 1.00 2.57 H new ATOM 0 HG2 LYS A 28 3.459 -8.908 2.101 1.00 3.31 H new ATOM 0 HG3 LYS A 28 3.046 -10.477 2.763 1.00 3.31 H new ATOM 0 HD2 LYS A 28 4.387 -10.130 4.721 1.00 4.23 H new ATOM 0 HD3 LYS A 28 5.231 -8.773 4.004 1.00 4.23 H new ATOM 0 HE2 LYS A 28 3.704 -7.799 5.524 1.00 5.27 H new ATOM 0 HE3 LYS A 28 3.000 -7.539 3.941 1.00 5.27 H new ATOM 0 HZ1 LYS A 28 1.555 -8.316 5.900 1.00 6.42 H new ATOM 0 HZ2 LYS A 28 1.293 -8.963 4.353 1.00 6.42 H new ATOM 0 HZ3 LYS A 28 2.144 -9.861 5.516 1.00 6.42 H new ATOM 416 N HIS A 29 2.262 -10.635 0.354 1.00 0.86 N ATOM 417 CA HIS A 29 0.979 -11.145 0.804 1.00 0.93 C ATOM 418 C HIS A 29 0.135 -11.660 -0.355 1.00 0.84 C ATOM 419 O HIS A 29 0.052 -11.031 -1.410 1.00 1.18 O ATOM 420 CB HIS A 29 0.236 -10.133 1.674 1.00 1.24 C ATOM 421 CG HIS A 29 -0.267 -8.890 1.000 1.00 0.93 C ATOM 422 ND1 HIS A 29 -1.458 -8.800 0.324 1.00 1.88 N ATOM 423 CD2 HIS A 29 0.140 -7.616 1.295 1.00 0.97 C ATOM 424 CE1 HIS A 29 -1.764 -7.496 0.226 1.00 2.54 C ATOM 425 NE2 HIS A 29 -0.817 -6.736 0.791 1.00 1.96 N ATOM 0 H HIS A 29 2.258 -9.660 0.054 1.00 0.86 H new ATOM 0 HA HIS A 29 1.179 -12.006 1.442 1.00 0.93 H new ATOM 0 HB2 HIS A 29 -0.615 -10.639 2.129 1.00 1.24 H new ATOM 0 HB3 HIS A 29 0.899 -9.833 2.485 1.00 1.24 H new ATOM 0 HD1 HIS A 29 -2.009 -9.579 -0.037 1.00 1.88 H new ATOM 0 HD2 HIS A 29 1.041 -7.342 1.824 1.00 0.97 H new ATOM 0 HE1 HIS A 29 -2.656 -7.111 -0.246 1.00 2.54 H new ATOM 433 N ARG A 30 -0.534 -12.794 -0.136 1.00 1.05 N ATOM 434 CA ARG A 30 -1.541 -13.278 -1.063 1.00 1.19 C ATOM 435 C ARG A 30 -2.666 -12.248 -1.195 1.00 1.33 C ATOM 436 O ARG A 30 -2.740 -11.276 -0.444 1.00 2.55 O ATOM 437 CB ARG A 30 -2.085 -14.639 -0.610 1.00 1.50 C ATOM 438 CG ARG A 30 -0.986 -15.712 -0.599 1.00 2.13 C ATOM 439 CD ARG A 30 -1.583 -17.114 -0.416 1.00 2.70 C ATOM 440 NE ARG A 30 -2.390 -17.509 -1.585 1.00 3.50 N ATOM 441 CZ ARG A 30 -3.140 -18.618 -1.672 1.00 4.41 C ATOM 442 NH1 ARG A 30 -3.167 -19.483 -0.652 1.00 4.53 N ATOM 443 NH2 ARG A 30 -3.857 -18.857 -2.776 1.00 5.77 N ATOM 0 H ARG A 30 -0.391 -13.390 0.679 1.00 1.05 H new ATOM 0 HA ARG A 30 -1.084 -13.416 -2.043 1.00 1.19 H new ATOM 0 HB2 ARG A 30 -2.514 -14.546 0.388 1.00 1.50 H new ATOM 0 HB3 ARG A 30 -2.891 -14.949 -1.275 1.00 1.50 H new ATOM 0 HG2 ARG A 30 -0.425 -15.672 -1.533 1.00 2.13 H new ATOM 0 HG3 ARG A 30 -0.281 -15.506 0.206 1.00 2.13 H new ATOM 0 HD2 ARG A 30 -0.781 -17.836 -0.264 1.00 2.70 H new ATOM 0 HD3 ARG A 30 -2.203 -17.133 0.480 1.00 2.70 H new ATOM 0 HE ARG A 30 -2.377 -16.888 -2.394 1.00 3.50 H new ATOM 0 HH11 ARG A 30 -2.619 -19.298 0.188 1.00 4.53 H new ATOM 0 HH12 ARG A 30 -3.736 -20.327 -0.714 1.00 4.53 H new ATOM 0 HH21 ARG A 30 -3.834 -18.196 -3.552 1.00 5.77 H new ATOM 0 HH22 ARG A 30 -4.427 -19.700 -2.841 1.00 5.77 H new ATOM 457 N GLY A 31 -3.520 -12.440 -2.196 1.00 1.04 N ATOM 458 CA GLY A 31 -4.627 -11.557 -2.509 1.00 1.11 C ATOM 459 C GLY A 31 -4.191 -10.204 -3.051 1.00 0.86 C ATOM 460 O GLY A 31 -5.021 -9.542 -3.664 1.00 0.85 O ATOM 0 H GLY A 31 -3.455 -13.239 -2.827 1.00 1.04 H new ATOM 0 HA2 GLY A 31 -5.272 -12.042 -3.242 1.00 1.11 H new ATOM 0 HA3 GLY A 31 -5.224 -11.404 -1.610 1.00 1.11 H new ATOM 464 N ILE A 32 -2.919 -9.799 -2.920 1.00 0.84 N ATOM 465 CA ILE A 32 -2.468 -8.684 -3.717 1.00 0.76 C ATOM 466 C ILE A 32 -2.335 -9.218 -5.137 1.00 0.92 C ATOM 467 O ILE A 32 -1.864 -10.334 -5.361 1.00 1.33 O ATOM 468 CB ILE A 32 -1.130 -8.103 -3.209 1.00 0.83 C ATOM 469 CG1 ILE A 32 -1.284 -6.583 -3.123 1.00 0.88 C ATOM 470 CG2 ILE A 32 0.068 -8.431 -4.108 1.00 1.29 C ATOM 471 CD1 ILE A 32 0.023 -5.899 -2.732 1.00 1.64 C ATOM 0 H ILE A 32 -2.225 -10.213 -2.297 1.00 0.84 H new ATOM 0 HA ILE A 32 -3.177 -7.858 -3.660 1.00 0.76 H new ATOM 0 HB ILE A 32 -0.921 -8.558 -2.241 1.00 0.83 H new ATOM 0 HG12 ILE A 32 -1.622 -6.197 -4.085 1.00 0.88 H new ATOM 0 HG13 ILE A 32 -2.055 -6.337 -2.393 1.00 0.88 H new ATOM 0 HG21 ILE A 32 0.971 -7.989 -3.686 1.00 1.29 H new ATOM 0 HG22 ILE A 32 0.189 -9.512 -4.173 1.00 1.29 H new ATOM 0 HG23 ILE A 32 -0.103 -8.025 -5.105 1.00 1.29 H new ATOM 0 HD11 ILE A 32 -0.131 -4.821 -2.683 1.00 1.64 H new ATOM 0 HD12 ILE A 32 0.348 -6.264 -1.758 1.00 1.64 H new ATOM 0 HD13 ILE A 32 0.787 -6.122 -3.476 1.00 1.64 H new ATOM 483 N LEU A 33 -2.750 -8.393 -6.084 1.00 0.68 N ATOM 484 CA LEU A 33 -2.425 -8.542 -7.478 1.00 0.69 C ATOM 485 C LEU A 33 -1.326 -7.539 -7.830 1.00 0.66 C ATOM 486 O LEU A 33 -0.438 -7.883 -8.606 1.00 0.75 O ATOM 487 CB LEU A 33 -3.684 -8.359 -8.327 1.00 0.81 C ATOM 488 CG LEU A 33 -4.841 -9.307 -7.975 1.00 1.50 C ATOM 489 CD1 LEU A 33 -5.936 -9.119 -9.029 1.00 2.21 C ATOM 490 CD2 LEU A 33 -4.427 -10.781 -7.962 1.00 2.37 C ATOM 0 H LEU A 33 -3.338 -7.582 -5.891 1.00 0.68 H new ATOM 0 HA LEU A 33 -2.049 -9.544 -7.687 1.00 0.69 H new ATOM 0 HB2 LEU A 33 -4.030 -7.331 -8.222 1.00 0.81 H new ATOM 0 HB3 LEU A 33 -3.422 -8.501 -9.375 1.00 0.81 H new ATOM 0 HG LEU A 33 -5.182 -9.060 -6.970 1.00 1.50 H new ATOM 0 HD11 LEU A 33 -6.773 -9.780 -8.806 1.00 2.21 H new ATOM 0 HD12 LEU A 33 -6.278 -8.084 -9.018 1.00 2.21 H new ATOM 0 HD13 LEU A 33 -5.537 -9.359 -10.015 1.00 2.21 H new ATOM 0 HD21 LEU A 33 -5.288 -11.399 -7.707 1.00 2.37 H new ATOM 0 HD22 LEU A 33 -4.057 -11.064 -8.948 1.00 2.37 H new ATOM 0 HD23 LEU A 33 -3.641 -10.932 -7.222 1.00 2.37 H new ATOM 502 N TYR A 34 -1.347 -6.311 -7.281 1.00 0.64 N ATOM 503 CA TYR A 34 -0.294 -5.349 -7.565 1.00 0.72 C ATOM 504 C TYR A 34 -0.230 -4.307 -6.453 1.00 0.73 C ATOM 505 O TYR A 34 -1.235 -4.042 -5.796 1.00 0.90 O ATOM 506 CB TYR A 34 -0.542 -4.704 -8.936 1.00 0.82 C ATOM 507 CG TYR A 34 0.582 -3.824 -9.440 1.00 0.97 C ATOM 508 CD1 TYR A 34 1.819 -4.400 -9.781 1.00 2.01 C ATOM 509 CD2 TYR A 34 0.369 -2.449 -9.642 1.00 1.68 C ATOM 510 CE1 TYR A 34 2.843 -3.598 -10.315 1.00 2.25 C ATOM 511 CE2 TYR A 34 1.383 -1.653 -10.199 1.00 1.73 C ATOM 512 CZ TYR A 34 2.627 -2.226 -10.519 1.00 1.44 C ATOM 513 OH TYR A 34 3.612 -1.466 -11.078 1.00 1.73 O ATOM 0 H TYR A 34 -2.074 -5.975 -6.649 1.00 0.64 H new ATOM 0 HA TYR A 34 0.671 -5.854 -7.601 1.00 0.72 H new ATOM 0 HB2 TYR A 34 -0.720 -5.494 -9.666 1.00 0.82 H new ATOM 0 HB3 TYR A 34 -1.453 -4.109 -8.881 1.00 0.82 H new ATOM 0 HD1 TYR A 34 1.982 -5.457 -9.633 1.00 2.01 H new ATOM 0 HD2 TYR A 34 -0.576 -2.004 -9.368 1.00 1.68 H new ATOM 0 HE1 TYR A 34 3.796 -4.038 -10.568 1.00 2.25 H new ATOM 0 HE2 TYR A 34 1.208 -0.603 -10.381 1.00 1.73 H new ATOM 0 HH TYR A 34 3.306 -0.538 -11.153 1.00 1.73 H new ATOM 523 N CYS A 35 0.941 -3.694 -6.282 1.00 0.65 N ATOM 524 CA CYS A 35 1.130 -2.451 -5.556 1.00 0.59 C ATOM 525 C CYS A 35 1.854 -1.527 -6.520 1.00 0.65 C ATOM 526 O CYS A 35 2.736 -2.005 -7.231 1.00 0.97 O ATOM 527 CB CYS A 35 2.043 -2.668 -4.341 1.00 0.67 C ATOM 528 SG CYS A 35 2.356 -1.075 -3.554 1.00 2.12 S ATOM 0 H CYS A 35 1.811 -4.067 -6.661 1.00 0.65 H new ATOM 0 HA CYS A 35 0.175 -2.056 -5.208 1.00 0.59 H new ATOM 0 HB2 CYS A 35 1.574 -3.352 -3.634 1.00 0.67 H new ATOM 0 HB3 CYS A 35 2.982 -3.126 -4.652 1.00 0.67 H new ATOM 0 HG CYS A 35 3.127 -1.245 -2.521 1.00 2.12 H new ATOM 534 N SER A 36 1.551 -0.228 -6.524 1.00 0.52 N ATOM 535 CA SER A 36 2.621 0.724 -6.775 1.00 0.81 C ATOM 536 C SER A 36 2.343 2.024 -6.037 1.00 0.52 C ATOM 537 O SER A 36 1.177 2.363 -5.802 1.00 0.72 O ATOM 538 CB SER A 36 2.911 0.917 -8.266 1.00 1.42 C ATOM 539 OG SER A 36 4.013 1.785 -8.455 1.00 2.27 O ATOM 0 H SER A 36 0.625 0.169 -6.365 1.00 0.52 H new ATOM 0 HA SER A 36 3.546 0.310 -6.374 1.00 0.81 H new ATOM 0 HB2 SER A 36 3.119 -0.048 -8.729 1.00 1.42 H new ATOM 0 HB3 SER A 36 2.031 1.326 -8.762 1.00 1.42 H new ATOM 0 HG SER A 36 4.752 1.507 -7.874 1.00 2.27 H new ATOM 545 N VAL A 37 3.416 2.707 -5.623 1.00 0.49 N ATOM 546 CA VAL A 37 3.341 3.874 -4.765 1.00 0.55 C ATOM 547 C VAL A 37 4.071 5.070 -5.381 1.00 0.64 C ATOM 548 O VAL A 37 5.109 4.906 -6.018 1.00 0.79 O ATOM 549 CB VAL A 37 3.827 3.501 -3.351 1.00 0.74 C ATOM 550 CG1 VAL A 37 3.295 2.138 -2.900 1.00 1.95 C ATOM 551 CG2 VAL A 37 5.343 3.362 -3.255 1.00 1.36 C ATOM 0 H VAL A 37 4.369 2.454 -5.883 1.00 0.49 H new ATOM 0 HA VAL A 37 2.305 4.200 -4.671 1.00 0.55 H new ATOM 0 HB VAL A 37 3.461 4.319 -2.731 1.00 0.74 H new ATOM 0 HG11 VAL A 37 3.663 1.917 -1.898 1.00 1.95 H new ATOM 0 HG12 VAL A 37 2.205 2.158 -2.890 1.00 1.95 H new ATOM 0 HG13 VAL A 37 3.637 1.367 -3.591 1.00 1.95 H new ATOM 0 HG21 VAL A 37 5.620 3.098 -2.234 1.00 1.36 H new ATOM 0 HG22 VAL A 37 5.681 2.581 -3.936 1.00 1.36 H new ATOM 0 HG23 VAL A 37 5.813 4.307 -3.526 1.00 1.36 H new ATOM 561 N ALA A 38 3.518 6.277 -5.208 1.00 0.73 N ATOM 562 CA ALA A 38 4.074 7.516 -5.736 1.00 0.86 C ATOM 563 C ALA A 38 4.206 8.568 -4.639 1.00 0.89 C ATOM 564 O ALA A 38 3.251 8.875 -3.917 1.00 0.90 O ATOM 565 CB ALA A 38 3.237 8.066 -6.882 1.00 0.93 C ATOM 0 H ALA A 38 2.653 6.416 -4.685 1.00 0.73 H new ATOM 0 HA ALA A 38 5.066 7.281 -6.122 1.00 0.86 H new ATOM 0 HB1 ALA A 38 3.684 8.990 -7.248 1.00 0.93 H new ATOM 0 HB2 ALA A 38 3.201 7.335 -7.690 1.00 0.93 H new ATOM 0 HB3 ALA A 38 2.225 8.267 -6.530 1.00 0.93 H new ATOM 571 N LEU A 39 5.418 9.117 -4.549 1.00 0.91 N ATOM 572 CA LEU A 39 5.898 9.873 -3.401 1.00 0.81 C ATOM 573 C LEU A 39 5.412 11.316 -3.387 1.00 0.82 C ATOM 574 O LEU A 39 5.089 11.827 -2.321 1.00 0.86 O ATOM 575 CB LEU A 39 7.422 9.742 -3.277 1.00 0.96 C ATOM 576 CG LEU A 39 8.224 10.450 -4.383 1.00 1.23 C ATOM 577 CD1 LEU A 39 8.684 11.842 -3.927 1.00 2.08 C ATOM 578 CD2 LEU A 39 9.461 9.614 -4.726 1.00 1.72 C ATOM 0 H LEU A 39 6.109 9.044 -5.296 1.00 0.91 H new ATOM 0 HA LEU A 39 5.457 9.434 -2.506 1.00 0.81 H new ATOM 0 HB2 LEU A 39 7.729 10.144 -2.311 1.00 0.96 H new ATOM 0 HB3 LEU A 39 7.683 8.684 -3.280 1.00 0.96 H new ATOM 0 HG LEU A 39 7.579 10.559 -5.255 1.00 1.23 H new ATOM 0 HD11 LEU A 39 9.248 12.319 -4.728 1.00 2.08 H new ATOM 0 HD12 LEU A 39 7.814 12.451 -3.683 1.00 2.08 H new ATOM 0 HD13 LEU A 39 9.317 11.745 -3.045 1.00 2.08 H new ATOM 0 HD21 LEU A 39 10.032 10.113 -5.509 1.00 1.72 H new ATOM 0 HD22 LEU A 39 10.083 9.504 -3.838 1.00 1.72 H new ATOM 0 HD23 LEU A 39 9.149 8.630 -5.075 1.00 1.72 H new ATOM 590 N ALA A 40 5.308 11.966 -4.550 1.00 1.02 N ATOM 591 CA ALA A 40 4.820 13.342 -4.637 1.00 1.33 C ATOM 592 C ALA A 40 3.469 13.495 -3.931 1.00 1.14 C ATOM 593 O ALA A 40 3.200 14.503 -3.284 1.00 1.43 O ATOM 594 CB ALA A 40 4.713 13.753 -6.109 1.00 1.71 C ATOM 0 H ALA A 40 5.558 11.556 -5.450 1.00 1.02 H new ATOM 0 HA ALA A 40 5.529 13.999 -4.132 1.00 1.33 H new ATOM 0 HB1 ALA A 40 4.349 14.778 -6.175 1.00 1.71 H new ATOM 0 HB2 ALA A 40 5.695 13.685 -6.578 1.00 1.71 H new ATOM 0 HB3 ALA A 40 4.019 13.088 -6.623 1.00 1.71 H new ATOM 600 N THR A 41 2.631 12.469 -4.065 1.00 0.80 N ATOM 601 CA THR A 41 1.298 12.346 -3.512 1.00 0.78 C ATOM 602 C THR A 41 1.302 11.567 -2.190 1.00 0.73 C ATOM 603 O THR A 41 0.259 11.433 -1.555 1.00 0.89 O ATOM 604 CB THR A 41 0.512 11.572 -4.575 1.00 1.09 C ATOM 605 OG1 THR A 41 1.367 10.585 -5.155 1.00 2.73 O ATOM 606 CG2 THR A 41 0.070 12.508 -5.701 1.00 1.76 C ATOM 0 H THR A 41 2.893 11.644 -4.605 1.00 0.80 H new ATOM 0 HA THR A 41 0.867 13.322 -3.287 1.00 0.78 H new ATOM 0 HB THR A 41 -0.359 11.120 -4.100 1.00 1.09 H new ATOM 0 HG1 THR A 41 1.810 10.077 -4.444 1.00 2.73 H new ATOM 0 HG21 THR A 41 -0.487 11.942 -6.447 1.00 1.76 H new ATOM 0 HG22 THR A 41 -0.566 13.294 -5.293 1.00 1.76 H new ATOM 0 HG23 THR A 41 0.947 12.957 -6.167 1.00 1.76 H new ATOM 614 N ASN A 42 2.449 10.989 -1.816 1.00 0.69 N ATOM 615 CA ASN A 42 2.597 9.996 -0.759 1.00 0.72 C ATOM 616 C ASN A 42 1.459 8.970 -0.813 1.00 0.70 C ATOM 617 O ASN A 42 0.850 8.687 0.217 1.00 0.75 O ATOM 618 CB ASN A 42 2.673 10.670 0.623 1.00 0.89 C ATOM 619 CG ASN A 42 3.711 11.785 0.718 1.00 1.19 C ATOM 620 OD1 ASN A 42 3.357 12.958 0.740 1.00 2.18 O ATOM 621 ND2 ASN A 42 4.997 11.457 0.817 1.00 1.35 N ATOM 0 H ASN A 42 3.336 11.215 -2.265 1.00 0.69 H new ATOM 0 HA ASN A 42 3.535 9.465 -0.921 1.00 0.72 H new ATOM 0 HB2 ASN A 42 1.693 11.079 0.870 1.00 0.89 H new ATOM 0 HB3 ASN A 42 2.900 9.912 1.373 1.00 0.89 H new ATOM 0 HD21 ASN A 42 5.703 12.186 0.913 1.00 1.35 H new ATOM 0 HD22 ASN A 42 5.276 10.476 0.797 1.00 1.35 H new ATOM 628 N LYS A 43 1.155 8.414 -1.997 1.00 0.71 N ATOM 629 CA LYS A 43 0.068 7.449 -2.141 1.00 0.65 C ATOM 630 C LYS A 43 0.597 6.076 -2.526 1.00 0.51 C ATOM 631 O LYS A 43 1.617 5.979 -3.203 1.00 0.57 O ATOM 632 CB LYS A 43 -1.039 7.912 -3.102 1.00 0.86 C ATOM 633 CG LYS A 43 -0.630 7.980 -4.580 1.00 1.60 C ATOM 634 CD LYS A 43 -1.774 7.602 -5.525 1.00 1.38 C ATOM 635 CE LYS A 43 -3.010 8.496 -5.355 1.00 1.41 C ATOM 636 NZ LYS A 43 -4.035 8.145 -6.357 1.00 1.64 N ATOM 0 H LYS A 43 1.650 8.620 -2.865 1.00 0.71 H new ATOM 0 HA LYS A 43 -0.400 7.375 -1.159 1.00 0.65 H new ATOM 0 HB2 LYS A 43 -1.888 7.235 -3.007 1.00 0.86 H new ATOM 0 HB3 LYS A 43 -1.381 8.899 -2.790 1.00 0.86 H new ATOM 0 HG2 LYS A 43 -0.289 8.989 -4.813 1.00 1.60 H new ATOM 0 HG3 LYS A 43 0.214 7.311 -4.751 1.00 1.60 H new ATOM 0 HD2 LYS A 43 -1.424 7.667 -6.555 1.00 1.38 H new ATOM 0 HD3 LYS A 43 -2.056 6.564 -5.349 1.00 1.38 H new ATOM 0 HE2 LYS A 43 -3.417 8.378 -4.351 1.00 1.41 H new ATOM 0 HE3 LYS A 43 -2.728 9.543 -5.464 1.00 1.41 H new ATOM 0 HZ1 LYS A 43 -4.971 8.126 -5.904 1.00 1.64 H new ATOM 0 HZ2 LYS A 43 -4.033 8.853 -7.118 1.00 1.64 H new ATOM 0 HZ3 LYS A 43 -3.824 7.208 -6.756 1.00 1.64 H new ATOM 650 N ALA A 44 -0.129 5.034 -2.126 1.00 0.53 N ATOM 651 CA ALA A 44 0.049 3.661 -2.553 1.00 0.46 C ATOM 652 C ALA A 44 -1.281 3.204 -3.120 1.00 0.49 C ATOM 653 O ALA A 44 -2.270 3.255 -2.389 1.00 0.62 O ATOM 654 CB ALA A 44 0.439 2.799 -1.348 1.00 0.51 C ATOM 0 H ALA A 44 -0.895 5.138 -1.461 1.00 0.53 H new ATOM 0 HA ALA A 44 0.837 3.573 -3.301 1.00 0.46 H new ATOM 0 HB1 ALA A 44 0.573 1.766 -1.668 1.00 0.51 H new ATOM 0 HB2 ALA A 44 1.371 3.171 -0.921 1.00 0.51 H new ATOM 0 HB3 ALA A 44 -0.349 2.847 -0.596 1.00 0.51 H new ATOM 660 N HIS A 45 -1.326 2.772 -4.385 1.00 0.47 N ATOM 661 CA HIS A 45 -2.498 2.104 -4.895 1.00 0.52 C ATOM 662 C HIS A 45 -2.190 0.624 -4.748 1.00 0.46 C ATOM 663 O HIS A 45 -1.155 0.162 -5.239 1.00 0.54 O ATOM 664 CB HIS A 45 -2.821 2.561 -6.324 1.00 0.82 C ATOM 665 CG HIS A 45 -2.007 1.938 -7.427 1.00 1.05 C ATOM 666 ND1 HIS A 45 -1.093 2.574 -8.232 1.00 2.16 N ATOM 667 CD2 HIS A 45 -2.181 0.673 -7.915 1.00 1.48 C ATOM 668 CE1 HIS A 45 -0.726 1.700 -9.186 1.00 3.17 C ATOM 669 NE2 HIS A 45 -1.360 0.525 -9.035 1.00 2.79 N ATOM 0 H HIS A 45 -0.566 2.878 -5.058 1.00 0.47 H new ATOM 0 HA HIS A 45 -3.410 2.346 -4.350 1.00 0.52 H new ATOM 0 HB2 HIS A 45 -3.874 2.355 -6.519 1.00 0.82 H new ATOM 0 HB3 HIS A 45 -2.693 3.642 -6.374 1.00 0.82 H new ATOM 0 HD1 HIS A 45 -0.756 3.531 -8.126 1.00 2.16 H new ATOM 0 HD2 HIS A 45 -2.838 -0.080 -7.506 1.00 1.48 H new ATOM 0 HE1 HIS A 45 -0.015 1.914 -9.970 1.00 3.17 H new ATOM 677 N ILE A 46 -3.049 -0.104 -4.036 1.00 0.47 N ATOM 678 CA ILE A 46 -3.000 -1.549 -4.030 1.00 0.54 C ATOM 679 C ILE A 46 -4.149 -2.033 -4.893 1.00 0.59 C ATOM 680 O ILE A 46 -5.297 -1.624 -4.709 1.00 0.77 O ATOM 681 CB ILE A 46 -3.101 -2.148 -2.624 1.00 0.82 C ATOM 682 CG1 ILE A 46 -2.070 -1.602 -1.635 1.00 0.89 C ATOM 683 CG2 ILE A 46 -2.912 -3.665 -2.725 1.00 1.09 C ATOM 684 CD1 ILE A 46 -0.633 -1.497 -2.140 1.00 1.76 C ATOM 0 H ILE A 46 -3.788 0.294 -3.456 1.00 0.47 H new ATOM 0 HA ILE A 46 -2.035 -1.874 -4.418 1.00 0.54 H new ATOM 0 HB ILE A 46 -4.083 -1.873 -2.240 1.00 0.82 H new ATOM 0 HG12 ILE A 46 -2.393 -0.611 -1.317 1.00 0.89 H new ATOM 0 HG13 ILE A 46 -2.075 -2.238 -0.750 1.00 0.89 H new ATOM 0 HG21 ILE A 46 -2.981 -4.107 -1.731 1.00 1.09 H new ATOM 0 HG22 ILE A 46 -3.688 -4.086 -3.365 1.00 1.09 H new ATOM 0 HG23 ILE A 46 -1.933 -3.882 -3.151 1.00 1.09 H new ATOM 0 HD11 ILE A 46 0.002 -1.097 -1.349 1.00 1.76 H new ATOM 0 HD12 ILE A 46 -0.275 -2.486 -2.428 1.00 1.76 H new ATOM 0 HD13 ILE A 46 -0.598 -0.833 -3.004 1.00 1.76 H new ATOM 696 N LYS A 47 -3.821 -2.931 -5.812 1.00 0.58 N ATOM 697 CA LYS A 47 -4.771 -3.773 -6.487 1.00 0.60 C ATOM 698 C LYS A 47 -4.719 -5.104 -5.745 1.00 0.52 C ATOM 699 O LYS A 47 -3.764 -5.855 -5.915 1.00 0.61 O ATOM 700 CB LYS A 47 -4.349 -3.910 -7.949 1.00 0.65 C ATOM 701 CG LYS A 47 -4.057 -2.531 -8.578 1.00 0.70 C ATOM 702 CD LYS A 47 -4.016 -2.611 -10.114 1.00 0.95 C ATOM 703 CE LYS A 47 -5.384 -2.466 -10.810 1.00 1.68 C ATOM 704 NZ LYS A 47 -6.412 -3.377 -10.270 1.00 2.68 N ATOM 0 H LYS A 47 -2.858 -3.090 -6.109 1.00 0.58 H new ATOM 0 HA LYS A 47 -5.787 -3.379 -6.486 1.00 0.60 H new ATOM 0 HB2 LYS A 47 -3.461 -4.539 -8.016 1.00 0.65 H new ATOM 0 HB3 LYS A 47 -5.137 -4.410 -8.512 1.00 0.65 H new ATOM 0 HG2 LYS A 47 -4.823 -1.819 -8.270 1.00 0.70 H new ATOM 0 HG3 LYS A 47 -3.104 -2.154 -8.206 1.00 0.70 H new ATOM 0 HD2 LYS A 47 -3.351 -1.831 -10.486 1.00 0.95 H new ATOM 0 HD3 LYS A 47 -3.578 -3.567 -10.402 1.00 0.95 H new ATOM 0 HE2 LYS A 47 -5.729 -1.437 -10.707 1.00 1.68 H new ATOM 0 HE3 LYS A 47 -5.264 -2.656 -11.876 1.00 1.68 H new ATOM 0 HZ1 LYS A 47 -7.287 -3.279 -10.823 1.00 2.68 H new ATOM 0 HZ2 LYS A 47 -6.072 -4.358 -10.330 1.00 2.68 H new ATOM 0 HZ3 LYS A 47 -6.602 -3.136 -9.276 1.00 2.68 H new ATOM 718 N TYR A 48 -5.688 -5.360 -4.869 1.00 0.69 N ATOM 719 CA TYR A 48 -5.858 -6.615 -4.162 1.00 0.70 C ATOM 720 C TYR A 48 -7.298 -7.081 -4.312 1.00 0.68 C ATOM 721 O TYR A 48 -8.180 -6.247 -4.491 1.00 0.86 O ATOM 722 CB TYR A 48 -5.515 -6.452 -2.675 1.00 0.77 C ATOM 723 CG TYR A 48 -6.500 -5.630 -1.857 1.00 0.79 C ATOM 724 CD1 TYR A 48 -6.329 -4.242 -1.714 1.00 1.85 C ATOM 725 CD2 TYR A 48 -7.531 -6.269 -1.142 1.00 2.02 C ATOM 726 CE1 TYR A 48 -7.055 -3.542 -0.739 1.00 1.99 C ATOM 727 CE2 TYR A 48 -8.289 -5.558 -0.197 1.00 2.12 C ATOM 728 CZ TYR A 48 -8.028 -4.199 0.028 1.00 1.24 C ATOM 729 OH TYR A 48 -8.708 -3.521 0.995 1.00 1.61 O ATOM 0 H TYR A 48 -6.399 -4.670 -4.627 1.00 0.69 H new ATOM 0 HA TYR A 48 -5.182 -7.356 -4.589 1.00 0.70 H new ATOM 0 HB2 TYR A 48 -5.438 -7.443 -2.228 1.00 0.77 H new ATOM 0 HB3 TYR A 48 -4.531 -5.990 -2.597 1.00 0.77 H new ATOM 0 HD1 TYR A 48 -5.638 -3.714 -2.355 1.00 1.85 H new ATOM 0 HD2 TYR A 48 -7.741 -7.313 -1.321 1.00 2.02 H new ATOM 0 HE1 TYR A 48 -6.864 -2.491 -0.578 1.00 1.99 H new ATOM 0 HE2 TYR A 48 -9.071 -6.057 0.355 1.00 2.12 H new ATOM 0 HH TYR A 48 -9.346 -4.124 1.431 1.00 1.61 H new ATOM 739 N ASP A 49 -7.523 -8.389 -4.192 1.00 0.72 N ATOM 740 CA ASP A 49 -8.839 -9.008 -4.252 1.00 0.87 C ATOM 741 C ASP A 49 -9.567 -8.744 -2.929 1.00 0.81 C ATOM 742 O ASP A 49 -9.151 -9.302 -1.910 1.00 0.76 O ATOM 743 CB ASP A 49 -8.675 -10.522 -4.470 1.00 1.07 C ATOM 744 CG ASP A 49 -7.923 -10.861 -5.747 1.00 1.65 C ATOM 745 OD1 ASP A 49 -8.243 -10.229 -6.778 1.00 2.81 O ATOM 746 OD2 ASP A 49 -7.041 -11.743 -5.667 1.00 2.10 O ATOM 0 H ASP A 49 -6.771 -9.063 -4.046 1.00 0.72 H new ATOM 0 HA ASP A 49 -9.418 -8.590 -5.076 1.00 0.87 H new ATOM 0 HB2 ASP A 49 -8.146 -10.951 -3.619 1.00 1.07 H new ATOM 0 HB3 ASP A 49 -9.660 -10.988 -4.501 1.00 1.07 H new ATOM 751 N PRO A 50 -10.630 -7.921 -2.887 1.00 0.98 N ATOM 752 CA PRO A 50 -11.279 -7.515 -1.646 1.00 1.07 C ATOM 753 C PRO A 50 -12.197 -8.620 -1.108 1.00 1.20 C ATOM 754 O PRO A 50 -13.395 -8.406 -0.926 1.00 1.62 O ATOM 755 CB PRO A 50 -12.040 -6.235 -2.013 1.00 1.40 C ATOM 756 CG PRO A 50 -12.469 -6.518 -3.453 1.00 1.49 C ATOM 757 CD PRO A 50 -11.241 -7.233 -4.014 1.00 1.24 C ATOM 0 HA PRO A 50 -10.570 -7.336 -0.838 1.00 1.07 H new ATOM 0 HB2 PRO A 50 -12.895 -6.068 -1.358 1.00 1.40 H new ATOM 0 HB3 PRO A 50 -11.407 -5.350 -1.943 1.00 1.40 H new ATOM 0 HG2 PRO A 50 -13.361 -7.143 -3.498 1.00 1.49 H new ATOM 0 HG3 PRO A 50 -12.693 -5.602 -4.000 1.00 1.49 H new ATOM 0 HD2 PRO A 50 -11.523 -7.938 -4.796 1.00 1.24 H new ATOM 0 HD3 PRO A 50 -10.546 -6.523 -4.461 1.00 1.24 H new ATOM 765 N GLU A 51 -11.625 -9.798 -0.849 1.00 1.13 N ATOM 766 CA GLU A 51 -12.328 -10.984 -0.397 1.00 1.26 C ATOM 767 C GLU A 51 -11.539 -11.625 0.746 1.00 1.14 C ATOM 768 O GLU A 51 -11.986 -11.621 1.891 1.00 1.69 O ATOM 769 CB GLU A 51 -12.534 -11.948 -1.579 1.00 1.50 C ATOM 770 CG GLU A 51 -13.222 -11.252 -2.764 1.00 2.70 C ATOM 771 CD GLU A 51 -13.666 -12.233 -3.840 1.00 3.13 C ATOM 772 OE1 GLU A 51 -13.155 -13.372 -3.841 1.00 2.85 O ATOM 773 OE2 GLU A 51 -14.519 -11.815 -4.654 1.00 4.36 O ATOM 0 H GLU A 51 -10.622 -9.950 -0.955 1.00 1.13 H new ATOM 0 HA GLU A 51 -13.316 -10.724 -0.018 1.00 1.26 H new ATOM 0 HB2 GLU A 51 -11.570 -12.344 -1.899 1.00 1.50 H new ATOM 0 HB3 GLU A 51 -13.136 -12.797 -1.256 1.00 1.50 H new ATOM 0 HG2 GLU A 51 -14.088 -10.698 -2.402 1.00 2.70 H new ATOM 0 HG3 GLU A 51 -12.538 -10.524 -3.201 1.00 2.70 H new ATOM 780 N ILE A 52 -10.363 -12.180 0.435 1.00 0.84 N ATOM 781 CA ILE A 52 -9.572 -12.956 1.386 1.00 0.96 C ATOM 782 C ILE A 52 -8.579 -12.086 2.152 1.00 0.83 C ATOM 783 O ILE A 52 -8.377 -12.282 3.348 1.00 1.03 O ATOM 784 CB ILE A 52 -8.914 -14.165 0.691 1.00 1.39 C ATOM 785 CG1 ILE A 52 -7.842 -13.800 -0.355 1.00 1.48 C ATOM 786 CG2 ILE A 52 -9.995 -15.042 0.042 1.00 2.26 C ATOM 787 CD1 ILE A 52 -6.428 -13.943 0.218 1.00 1.70 C ATOM 0 H ILE A 52 -9.935 -12.101 -0.487 1.00 0.84 H new ATOM 0 HA ILE A 52 -10.247 -13.356 2.142 1.00 0.96 H new ATOM 0 HB ILE A 52 -8.388 -14.708 1.476 1.00 1.39 H new ATOM 0 HG12 ILE A 52 -7.949 -14.444 -1.228 1.00 1.48 H new ATOM 0 HG13 ILE A 52 -7.997 -12.776 -0.694 1.00 1.48 H new ATOM 0 HG21 ILE A 52 -9.526 -15.895 -0.448 1.00 2.26 H new ATOM 0 HG22 ILE A 52 -10.684 -15.397 0.808 1.00 2.26 H new ATOM 0 HG23 ILE A 52 -10.544 -14.457 -0.696 1.00 2.26 H new ATOM 0 HD11 ILE A 52 -5.697 -13.678 -0.546 1.00 1.70 H new ATOM 0 HD12 ILE A 52 -6.314 -13.279 1.075 1.00 1.70 H new ATOM 0 HD13 ILE A 52 -6.266 -14.974 0.533 1.00 1.70 H new ATOM 799 N ILE A 53 -7.948 -11.134 1.467 1.00 0.79 N ATOM 800 CA ILE A 53 -6.959 -10.251 2.060 1.00 0.93 C ATOM 801 C ILE A 53 -7.667 -8.948 2.436 1.00 0.81 C ATOM 802 O ILE A 53 -8.263 -8.283 1.593 1.00 0.77 O ATOM 803 CB ILE A 53 -5.769 -10.121 1.095 1.00 1.08 C ATOM 804 CG1 ILE A 53 -4.466 -9.718 1.786 1.00 1.57 C ATOM 805 CG2 ILE A 53 -6.028 -9.223 -0.117 1.00 0.82 C ATOM 806 CD1 ILE A 53 -4.544 -8.411 2.551 1.00 1.33 C ATOM 0 H ILE A 53 -8.114 -10.956 0.476 1.00 0.79 H new ATOM 0 HA ILE A 53 -6.527 -10.635 2.984 1.00 0.93 H new ATOM 0 HB ILE A 53 -5.649 -11.135 0.714 1.00 1.08 H new ATOM 0 HG12 ILE A 53 -4.173 -10.511 2.474 1.00 1.57 H new ATOM 0 HG13 ILE A 53 -3.679 -9.640 1.035 1.00 1.57 H new ATOM 0 HG21 ILE A 53 -5.136 -9.189 -0.742 1.00 0.82 H new ATOM 0 HG22 ILE A 53 -6.861 -9.623 -0.695 1.00 0.82 H new ATOM 0 HG23 ILE A 53 -6.272 -8.216 0.222 1.00 0.82 H new ATOM 0 HD11 ILE A 53 -3.578 -8.200 3.010 1.00 1.33 H new ATOM 0 HD12 ILE A 53 -4.805 -7.604 1.866 1.00 1.33 H new ATOM 0 HD13 ILE A 53 -5.305 -8.489 3.327 1.00 1.33 H new ATOM 818 N GLY A 54 -7.660 -8.618 3.727 1.00 1.16 N ATOM 819 CA GLY A 54 -8.304 -7.420 4.238 1.00 1.29 C ATOM 820 C GLY A 54 -7.373 -6.210 4.142 1.00 1.18 C ATOM 821 O GLY A 54 -6.157 -6.374 4.049 1.00 1.20 O ATOM 0 H GLY A 54 -7.204 -9.180 4.446 1.00 1.16 H new ATOM 0 HA2 GLY A 54 -9.217 -7.226 3.675 1.00 1.29 H new ATOM 0 HA3 GLY A 54 -8.597 -7.576 5.276 1.00 1.29 H new ATOM 825 N PRO A 55 -7.917 -4.987 4.251 1.00 1.17 N ATOM 826 CA PRO A 55 -7.114 -3.774 4.347 1.00 1.17 C ATOM 827 C PRO A 55 -6.110 -3.874 5.503 1.00 1.22 C ATOM 828 O PRO A 55 -5.027 -3.297 5.444 1.00 1.10 O ATOM 829 CB PRO A 55 -8.117 -2.631 4.531 1.00 1.21 C ATOM 830 CG PRO A 55 -9.341 -3.311 5.142 1.00 1.29 C ATOM 831 CD PRO A 55 -9.320 -4.698 4.501 1.00 1.24 C ATOM 0 HA PRO A 55 -6.507 -3.608 3.457 1.00 1.17 H new ATOM 0 HB2 PRO A 55 -7.722 -1.855 5.187 1.00 1.21 H new ATOM 0 HB3 PRO A 55 -8.358 -2.154 3.581 1.00 1.21 H new ATOM 0 HG2 PRO A 55 -9.271 -3.367 6.228 1.00 1.29 H new ATOM 0 HG3 PRO A 55 -10.260 -2.773 4.909 1.00 1.29 H new ATOM 0 HD2 PRO A 55 -9.763 -5.443 5.162 1.00 1.24 H new ATOM 0 HD3 PRO A 55 -9.895 -4.712 3.575 1.00 1.24 H new ATOM 839 N ARG A 56 -6.465 -4.620 6.554 1.00 1.46 N ATOM 840 CA ARG A 56 -5.648 -4.774 7.743 1.00 1.53 C ATOM 841 C ARG A 56 -4.227 -5.270 7.453 1.00 1.46 C ATOM 842 O ARG A 56 -3.298 -4.658 7.975 1.00 1.34 O ATOM 843 CB ARG A 56 -6.373 -5.634 8.785 1.00 1.72 C ATOM 844 CG ARG A 56 -7.612 -4.889 9.301 1.00 1.66 C ATOM 845 CD ARG A 56 -8.283 -5.639 10.455 1.00 2.29 C ATOM 846 NE ARG A 56 -9.435 -4.876 10.962 1.00 3.17 N ATOM 847 CZ ARG A 56 -10.245 -5.269 11.959 1.00 4.19 C ATOM 848 NH1 ARG A 56 -10.030 -6.441 12.567 1.00 4.46 N ATOM 849 NH2 ARG A 56 -11.264 -4.490 12.340 1.00 5.51 N ATOM 0 H ARG A 56 -7.343 -5.138 6.595 1.00 1.46 H new ATOM 0 HA ARG A 56 -5.509 -3.778 8.164 1.00 1.53 H new ATOM 0 HB2 ARG A 56 -6.667 -6.586 8.343 1.00 1.72 H new ATOM 0 HB3 ARG A 56 -5.702 -5.861 9.614 1.00 1.72 H new ATOM 0 HG2 ARG A 56 -7.325 -3.891 9.633 1.00 1.66 H new ATOM 0 HG3 ARG A 56 -8.325 -4.761 8.487 1.00 1.66 H new ATOM 0 HD2 ARG A 56 -8.610 -6.622 10.117 1.00 2.29 H new ATOM 0 HD3 ARG A 56 -7.564 -5.801 11.258 1.00 2.29 H new ATOM 0 HE ARG A 56 -9.634 -3.978 10.522 1.00 3.17 H new ATOM 0 HH11 ARG A 56 -9.253 -7.033 12.273 1.00 4.46 H new ATOM 0 HH12 ARG A 56 -10.643 -6.743 13.324 1.00 4.46 H new ATOM 0 HH21 ARG A 56 -11.426 -3.598 11.873 1.00 5.51 H new ATOM 0 HH22 ARG A 56 -11.879 -4.789 13.097 1.00 5.51 H new ATOM 863 N ASP A 57 -4.006 -6.339 6.663 1.00 1.57 N ATOM 864 CA ASP A 57 -2.614 -6.775 6.477 1.00 1.56 C ATOM 865 C ASP A 57 -1.816 -5.677 5.784 1.00 1.27 C ATOM 866 O ASP A 57 -0.754 -5.302 6.264 1.00 1.20 O ATOM 867 CB ASP A 57 -2.442 -8.106 5.730 1.00 1.99 C ATOM 868 CG ASP A 57 -0.951 -8.413 5.520 1.00 4.39 C ATOM 869 OD1 ASP A 57 -0.139 -8.100 6.418 1.00 5.60 O ATOM 870 OD2 ASP A 57 -0.564 -8.940 4.454 1.00 5.65 O ATOM 0 H ASP A 57 -4.719 -6.882 6.175 1.00 1.57 H new ATOM 0 HA ASP A 57 -2.231 -6.960 7.480 1.00 1.56 H new ATOM 0 HB2 ASP A 57 -2.909 -8.911 6.296 1.00 1.99 H new ATOM 0 HB3 ASP A 57 -2.949 -8.058 4.766 1.00 1.99 H new ATOM 875 N ILE A 58 -2.334 -5.135 4.678 1.00 1.16 N ATOM 876 CA ILE A 58 -1.705 -4.011 3.993 1.00 0.91 C ATOM 877 C ILE A 58 -1.326 -2.935 5.007 1.00 0.80 C ATOM 878 O ILE A 58 -0.175 -2.507 5.089 1.00 0.75 O ATOM 879 CB ILE A 58 -2.664 -3.406 2.956 1.00 0.74 C ATOM 880 CG1 ILE A 58 -2.951 -4.365 1.799 1.00 0.77 C ATOM 881 CG2 ILE A 58 -2.084 -2.082 2.441 1.00 0.61 C ATOM 882 CD1 ILE A 58 -4.232 -3.924 1.093 1.00 1.27 C ATOM 0 H ILE A 58 -3.194 -5.462 4.238 1.00 1.16 H new ATOM 0 HA ILE A 58 -0.812 -4.374 3.485 1.00 0.91 H new ATOM 0 HB ILE A 58 -3.620 -3.221 3.445 1.00 0.74 H new ATOM 0 HG12 ILE A 58 -2.117 -4.369 1.097 1.00 0.77 H new ATOM 0 HG13 ILE A 58 -3.058 -5.384 2.172 1.00 0.77 H new ATOM 0 HG21 ILE A 58 -2.762 -1.650 1.705 1.00 0.61 H new ATOM 0 HG22 ILE A 58 -1.963 -1.389 3.274 1.00 0.61 H new ATOM 0 HG23 ILE A 58 -1.114 -2.265 1.978 1.00 0.61 H new ATOM 0 HD11 ILE A 58 -4.444 -4.602 0.267 1.00 1.27 H new ATOM 0 HD12 ILE A 58 -5.062 -3.942 1.800 1.00 1.27 H new ATOM 0 HD13 ILE A 58 -4.106 -2.912 0.708 1.00 1.27 H new ATOM 894 N ILE A 59 -2.320 -2.478 5.767 1.00 0.80 N ATOM 895 CA ILE A 59 -2.126 -1.381 6.687 1.00 0.71 C ATOM 896 C ILE A 59 -1.036 -1.743 7.697 1.00 0.69 C ATOM 897 O ILE A 59 -0.030 -1.049 7.784 1.00 0.66 O ATOM 898 CB ILE A 59 -3.475 -0.969 7.296 1.00 0.78 C ATOM 899 CG1 ILE A 59 -4.230 -0.100 6.277 1.00 0.83 C ATOM 900 CG2 ILE A 59 -3.346 -0.283 8.665 1.00 0.75 C ATOM 901 CD1 ILE A 59 -5.718 -0.028 6.599 1.00 0.92 C ATOM 0 H ILE A 59 -3.267 -2.858 5.757 1.00 0.80 H new ATOM 0 HA ILE A 59 -1.760 -0.492 6.174 1.00 0.71 H new ATOM 0 HB ILE A 59 -4.048 -1.873 7.501 1.00 0.78 H new ATOM 0 HG12 ILE A 59 -3.809 0.905 6.272 1.00 0.83 H new ATOM 0 HG13 ILE A 59 -4.093 -0.509 5.276 1.00 0.83 H new ATOM 0 HG21 ILE A 59 -4.337 -0.020 9.035 1.00 0.75 H new ATOM 0 HG22 ILE A 59 -2.865 -0.962 9.369 1.00 0.75 H new ATOM 0 HG23 ILE A 59 -2.745 0.620 8.564 1.00 0.75 H new ATOM 0 HD11 ILE A 59 -6.221 0.594 5.859 1.00 0.92 H new ATOM 0 HD12 ILE A 59 -6.144 -1.031 6.579 1.00 0.92 H new ATOM 0 HD13 ILE A 59 -5.855 0.405 7.590 1.00 0.92 H new ATOM 913 N HIS A 60 -1.189 -2.855 8.414 1.00 0.74 N ATOM 914 CA HIS A 60 -0.254 -3.244 9.461 1.00 0.75 C ATOM 915 C HIS A 60 1.141 -3.506 8.896 1.00 0.76 C ATOM 916 O HIS A 60 2.145 -3.193 9.534 1.00 0.73 O ATOM 917 CB HIS A 60 -0.815 -4.431 10.249 1.00 0.84 C ATOM 918 CG HIS A 60 -2.125 -4.098 10.922 1.00 1.06 C ATOM 919 ND1 HIS A 60 -2.464 -2.884 11.478 1.00 2.41 N ATOM 920 CD2 HIS A 60 -3.228 -4.906 10.994 1.00 1.31 C ATOM 921 CE1 HIS A 60 -3.746 -2.963 11.871 1.00 2.60 C ATOM 922 NE2 HIS A 60 -4.259 -4.177 11.598 1.00 1.76 N ATOM 0 H HIS A 60 -1.962 -3.507 8.284 1.00 0.74 H new ATOM 0 HA HIS A 60 -0.138 -2.416 10.160 1.00 0.75 H new ATOM 0 HB2 HIS A 60 -0.958 -5.277 9.577 1.00 0.84 H new ATOM 0 HB3 HIS A 60 -0.090 -4.741 11.001 1.00 0.84 H new ATOM 0 HD1 HIS A 60 -1.853 -2.073 11.574 1.00 2.41 H new ATOM 0 HD2 HIS A 60 -3.291 -5.926 10.646 1.00 1.31 H new ATOM 0 HE1 HIS A 60 -4.292 -2.160 12.343 1.00 2.60 H new ATOM 930 N THR A 61 1.210 -4.033 7.677 1.00 0.84 N ATOM 931 CA THR A 61 2.452 -4.178 6.932 1.00 0.90 C ATOM 932 C THR A 61 3.119 -2.800 6.801 1.00 0.80 C ATOM 933 O THR A 61 4.276 -2.621 7.181 1.00 0.88 O ATOM 934 CB THR A 61 2.139 -4.862 5.585 1.00 1.00 C ATOM 935 OG1 THR A 61 1.747 -6.205 5.812 1.00 1.23 O ATOM 936 CG2 THR A 61 3.305 -4.880 4.593 1.00 1.15 C ATOM 0 H THR A 61 0.392 -4.376 7.174 1.00 0.84 H new ATOM 0 HA THR A 61 3.170 -4.816 7.447 1.00 0.90 H new ATOM 0 HB THR A 61 1.343 -4.265 5.139 1.00 1.00 H new ATOM 0 HG1 THR A 61 0.790 -6.235 6.022 1.00 1.23 H new ATOM 0 HG21 THR A 61 2.994 -5.380 3.675 1.00 1.15 H new ATOM 0 HG22 THR A 61 3.605 -3.857 4.365 1.00 1.15 H new ATOM 0 HG23 THR A 61 4.147 -5.416 5.031 1.00 1.15 H new ATOM 944 N ILE A 62 2.390 -1.805 6.295 1.00 0.67 N ATOM 945 CA ILE A 62 2.932 -0.469 6.080 1.00 0.60 C ATOM 946 C ILE A 62 3.281 0.217 7.415 1.00 0.55 C ATOM 947 O ILE A 62 4.320 0.873 7.526 1.00 0.66 O ATOM 948 CB ILE A 62 1.968 0.336 5.194 1.00 0.49 C ATOM 949 CG1 ILE A 62 1.867 -0.316 3.801 1.00 0.58 C ATOM 950 CG2 ILE A 62 2.475 1.771 5.037 1.00 0.52 C ATOM 951 CD1 ILE A 62 0.673 0.195 2.990 1.00 1.13 C ATOM 0 H ILE A 62 1.412 -1.905 6.025 1.00 0.67 H new ATOM 0 HA ILE A 62 3.879 -0.533 5.544 1.00 0.60 H new ATOM 0 HB ILE A 62 0.986 0.346 5.667 1.00 0.49 H new ATOM 0 HG12 ILE A 62 2.786 -0.122 3.247 1.00 0.58 H new ATOM 0 HG13 ILE A 62 1.786 -1.397 3.916 1.00 0.58 H new ATOM 0 HG21 ILE A 62 1.786 2.334 4.408 1.00 0.52 H new ATOM 0 HG22 ILE A 62 2.539 2.243 6.017 1.00 0.52 H new ATOM 0 HG23 ILE A 62 3.462 1.760 4.574 1.00 0.52 H new ATOM 0 HD11 ILE A 62 0.654 -0.300 2.019 1.00 1.13 H new ATOM 0 HD12 ILE A 62 -0.251 -0.022 3.526 1.00 1.13 H new ATOM 0 HD13 ILE A 62 0.765 1.272 2.847 1.00 1.13 H new ATOM 963 N GLU A 63 2.447 0.043 8.444 1.00 0.45 N ATOM 964 CA GLU A 63 2.746 0.498 9.795 1.00 0.43 C ATOM 965 C GLU A 63 4.068 -0.119 10.267 1.00 0.48 C ATOM 966 O GLU A 63 4.917 0.585 10.807 1.00 0.54 O ATOM 967 CB GLU A 63 1.587 0.149 10.741 1.00 0.50 C ATOM 968 CG GLU A 63 0.313 0.941 10.399 1.00 1.15 C ATOM 969 CD GLU A 63 -0.926 0.470 11.158 1.00 1.89 C ATOM 970 OE1 GLU A 63 -0.909 -0.671 11.672 1.00 2.59 O ATOM 971 OE2 GLU A 63 -1.898 1.251 11.184 1.00 3.04 O ATOM 0 H GLU A 63 1.542 -0.420 8.358 1.00 0.45 H new ATOM 0 HA GLU A 63 2.858 1.582 9.799 1.00 0.43 H new ATOM 0 HB2 GLU A 63 1.378 -0.919 10.681 1.00 0.50 H new ATOM 0 HB3 GLU A 63 1.881 0.359 11.769 1.00 0.50 H new ATOM 0 HG2 GLU A 63 0.482 1.996 10.617 1.00 1.15 H new ATOM 0 HG3 GLU A 63 0.124 0.863 9.328 1.00 1.15 H new ATOM 978 N SER A 64 4.265 -1.420 10.034 1.00 0.58 N ATOM 979 CA SER A 64 5.512 -2.096 10.376 1.00 0.68 C ATOM 980 C SER A 64 6.702 -1.501 9.618 1.00 0.77 C ATOM 981 O SER A 64 7.771 -1.334 10.201 1.00 0.97 O ATOM 982 CB SER A 64 5.406 -3.607 10.142 1.00 0.81 C ATOM 983 OG SER A 64 4.337 -4.151 10.891 1.00 1.36 O ATOM 0 H SER A 64 3.567 -2.028 9.605 1.00 0.58 H new ATOM 0 HA SER A 64 5.689 -1.934 11.439 1.00 0.68 H new ATOM 0 HB2 SER A 64 5.253 -3.807 9.081 1.00 0.81 H new ATOM 0 HB3 SER A 64 6.340 -4.091 10.426 1.00 0.81 H new ATOM 0 HG SER A 64 3.487 -3.807 10.545 1.00 1.36 H new ATOM 989 N LEU A 65 6.543 -1.184 8.326 1.00 0.71 N ATOM 990 CA LEU A 65 7.585 -0.463 7.591 1.00 0.82 C ATOM 991 C LEU A 65 7.867 0.894 8.242 1.00 0.79 C ATOM 992 O LEU A 65 9.024 1.294 8.353 1.00 1.02 O ATOM 993 CB LEU A 65 7.209 -0.256 6.119 1.00 0.92 C ATOM 994 CG LEU A 65 7.048 -1.553 5.317 1.00 1.06 C ATOM 995 CD1 LEU A 65 6.580 -1.185 3.908 1.00 1.25 C ATOM 996 CD2 LEU A 65 8.358 -2.345 5.229 1.00 1.44 C ATOM 0 H LEU A 65 5.715 -1.412 7.777 1.00 0.71 H new ATOM 0 HA LEU A 65 8.484 -1.079 7.630 1.00 0.82 H new ATOM 0 HB2 LEU A 65 6.276 0.305 6.071 1.00 0.92 H new ATOM 0 HB3 LEU A 65 7.974 0.358 5.644 1.00 0.92 H new ATOM 0 HG LEU A 65 6.321 -2.187 5.824 1.00 1.06 H new ATOM 0 HD11 LEU A 65 6.458 -2.092 3.317 1.00 1.25 H new ATOM 0 HD12 LEU A 65 5.627 -0.659 3.967 1.00 1.25 H new ATOM 0 HD13 LEU A 65 7.321 -0.541 3.435 1.00 1.25 H new ATOM 0 HD21 LEU A 65 8.195 -3.255 4.652 1.00 1.44 H new ATOM 0 HD22 LEU A 65 9.119 -1.737 4.740 1.00 1.44 H new ATOM 0 HD23 LEU A 65 8.693 -2.607 6.233 1.00 1.44 H new ATOM 1008 N GLY A 66 6.808 1.592 8.657 1.00 0.72 N ATOM 1009 CA GLY A 66 6.889 2.849 9.384 1.00 0.75 C ATOM 1010 C GLY A 66 6.381 4.013 8.542 1.00 0.73 C ATOM 1011 O GLY A 66 7.000 5.077 8.524 1.00 0.87 O ATOM 0 H GLY A 66 5.849 1.287 8.490 1.00 0.72 H new ATOM 0 HA2 GLY A 66 6.304 2.779 10.301 1.00 0.75 H new ATOM 0 HA3 GLY A 66 7.922 3.035 9.678 1.00 0.75 H new ATOM 1015 N PHE A 67 5.238 3.828 7.875 1.00 0.61 N ATOM 1016 CA PHE A 67 4.505 4.898 7.207 1.00 0.60 C ATOM 1017 C PHE A 67 3.043 4.782 7.644 1.00 0.55 C ATOM 1018 O PHE A 67 2.655 3.725 8.138 1.00 0.55 O ATOM 1019 CB PHE A 67 4.651 4.768 5.682 1.00 0.59 C ATOM 1020 CG PHE A 67 6.047 4.433 5.181 1.00 0.57 C ATOM 1021 CD1 PHE A 67 7.106 5.337 5.378 1.00 1.93 C ATOM 1022 CD2 PHE A 67 6.299 3.204 4.538 1.00 1.62 C ATOM 1023 CE1 PHE A 67 8.389 5.045 4.883 1.00 1.94 C ATOM 1024 CE2 PHE A 67 7.581 2.910 4.047 1.00 1.63 C ATOM 1025 CZ PHE A 67 8.623 3.834 4.209 1.00 0.63 C ATOM 0 H PHE A 67 4.792 2.915 7.785 1.00 0.61 H new ATOM 0 HA PHE A 67 4.897 5.878 7.479 1.00 0.60 H new ATOM 0 HB2 PHE A 67 3.965 3.996 5.334 1.00 0.59 H new ATOM 0 HB3 PHE A 67 4.335 5.705 5.224 1.00 0.59 H new ATOM 0 HD1 PHE A 67 6.933 6.260 5.912 1.00 1.93 H new ATOM 0 HD2 PHE A 67 5.502 2.485 4.422 1.00 1.62 H new ATOM 0 HE1 PHE A 67 9.195 5.751 5.021 1.00 1.94 H new ATOM 0 HE2 PHE A 67 7.765 1.972 3.544 1.00 1.63 H new ATOM 0 HZ PHE A 67 9.605 3.615 3.816 1.00 0.63 H new ATOM 1035 N GLU A 68 2.236 5.832 7.474 1.00 0.61 N ATOM 1036 CA GLU A 68 0.844 5.859 7.898 1.00 0.60 C ATOM 1037 C GLU A 68 -0.080 5.597 6.696 1.00 0.58 C ATOM 1038 O GLU A 68 -0.346 6.542 5.948 1.00 0.72 O ATOM 1039 CB GLU A 68 0.534 7.251 8.453 1.00 0.77 C ATOM 1040 CG GLU A 68 1.488 7.802 9.523 1.00 1.09 C ATOM 1041 CD GLU A 68 1.177 9.273 9.764 1.00 1.73 C ATOM 1042 OE1 GLU A 68 -0.001 9.655 9.572 1.00 2.31 O ATOM 1043 OE2 GLU A 68 2.117 10.062 10.017 1.00 2.61 O ATOM 0 H GLU A 68 2.541 6.698 7.030 1.00 0.61 H new ATOM 0 HA GLU A 68 0.681 5.091 8.654 1.00 0.60 H new ATOM 0 HB2 GLU A 68 0.518 7.953 7.619 1.00 0.77 H new ATOM 0 HB3 GLU A 68 -0.472 7.232 8.873 1.00 0.77 H new ATOM 0 HG2 GLU A 68 1.378 7.239 10.450 1.00 1.09 H new ATOM 0 HG3 GLU A 68 2.522 7.685 9.200 1.00 1.09 H new ATOM 1050 N PRO A 69 -0.583 4.371 6.470 1.00 0.52 N ATOM 1051 CA PRO A 69 -1.419 4.040 5.320 1.00 0.57 C ATOM 1052 C PRO A 69 -2.830 4.594 5.519 1.00 0.70 C ATOM 1053 O PRO A 69 -3.781 3.875 5.821 1.00 1.21 O ATOM 1054 CB PRO A 69 -1.379 2.518 5.226 1.00 0.53 C ATOM 1055 CG PRO A 69 -1.285 2.118 6.691 1.00 0.49 C ATOM 1056 CD PRO A 69 -0.397 3.195 7.304 1.00 0.49 C ATOM 0 HA PRO A 69 -1.067 4.484 4.389 1.00 0.57 H new ATOM 0 HB2 PRO A 69 -2.272 2.114 4.748 1.00 0.53 H new ATOM 0 HB3 PRO A 69 -0.523 2.166 4.650 1.00 0.53 H new ATOM 0 HG2 PRO A 69 -2.267 2.093 7.163 1.00 0.49 H new ATOM 0 HG3 PRO A 69 -0.849 1.126 6.808 1.00 0.49 H new ATOM 0 HD2 PRO A 69 -0.681 3.397 8.337 1.00 0.49 H new ATOM 0 HD3 PRO A 69 0.647 2.883 7.316 1.00 0.49 H new ATOM 1064 N SER A 70 -2.957 5.903 5.346 1.00 0.53 N ATOM 1065 CA SER A 70 -4.159 6.646 5.660 1.00 0.60 C ATOM 1066 C SER A 70 -5.157 6.460 4.516 1.00 0.58 C ATOM 1067 O SER A 70 -4.944 6.997 3.434 1.00 0.57 O ATOM 1068 CB SER A 70 -3.766 8.115 5.868 1.00 0.75 C ATOM 1069 OG SER A 70 -2.628 8.210 6.712 1.00 1.77 O ATOM 0 H SER A 70 -2.207 6.486 4.975 1.00 0.53 H new ATOM 0 HA SER A 70 -4.637 6.291 6.573 1.00 0.60 H new ATOM 0 HB2 SER A 70 -3.552 8.580 4.906 1.00 0.75 H new ATOM 0 HB3 SER A 70 -4.600 8.662 6.309 1.00 0.75 H new ATOM 0 HG SER A 70 -1.829 7.937 6.215 1.00 1.77 H new ATOM 1075 N LEU A 71 -6.231 5.688 4.724 1.00 0.69 N ATOM 1076 CA LEU A 71 -7.211 5.365 3.687 1.00 0.76 C ATOM 1077 C LEU A 71 -8.110 6.559 3.332 1.00 0.95 C ATOM 1078 O LEU A 71 -9.334 6.478 3.410 1.00 1.40 O ATOM 1079 CB LEU A 71 -8.010 4.092 4.041 1.00 0.98 C ATOM 1080 CG LEU A 71 -8.832 4.114 5.345 1.00 1.45 C ATOM 1081 CD1 LEU A 71 -10.099 3.273 5.135 1.00 1.60 C ATOM 1082 CD2 LEU A 71 -8.070 3.505 6.532 1.00 2.55 C ATOM 0 H LEU A 71 -6.444 5.267 5.628 1.00 0.69 H new ATOM 0 HA LEU A 71 -6.654 5.142 2.777 1.00 0.76 H new ATOM 0 HB2 LEU A 71 -8.691 3.881 3.216 1.00 0.98 H new ATOM 0 HB3 LEU A 71 -7.310 3.259 4.098 1.00 0.98 H new ATOM 0 HG LEU A 71 -9.054 5.156 5.573 1.00 1.45 H new ATOM 0 HD11 LEU A 71 -10.694 3.277 6.048 1.00 1.60 H new ATOM 0 HD12 LEU A 71 -10.685 3.695 4.319 1.00 1.60 H new ATOM 0 HD13 LEU A 71 -9.819 2.249 4.889 1.00 1.60 H new ATOM 0 HD21 LEU A 71 -8.694 3.546 7.425 1.00 2.55 H new ATOM 0 HD22 LEU A 71 -7.821 2.467 6.311 1.00 2.55 H new ATOM 0 HD23 LEU A 71 -7.154 4.069 6.704 1.00 2.55 H new ATOM 1094 N VAL A 72 -7.506 7.659 2.879 1.00 1.19 N ATOM 1095 CA VAL A 72 -8.175 8.878 2.465 1.00 1.37 C ATOM 1096 C VAL A 72 -8.188 8.893 0.935 1.00 1.23 C ATOM 1097 O VAL A 72 -7.714 9.835 0.306 1.00 2.35 O ATOM 1098 CB VAL A 72 -7.475 10.104 3.088 1.00 2.35 C ATOM 1099 CG1 VAL A 72 -8.330 11.371 2.929 1.00 3.21 C ATOM 1100 CG2 VAL A 72 -7.219 9.905 4.589 1.00 3.35 C ATOM 0 H VAL A 72 -6.492 7.720 2.790 1.00 1.19 H new ATOM 0 HA VAL A 72 -9.205 8.919 2.818 1.00 1.37 H new ATOM 0 HB VAL A 72 -6.528 10.216 2.560 1.00 2.35 H new ATOM 0 HG11 VAL A 72 -7.811 12.218 3.377 1.00 3.21 H new ATOM 0 HG12 VAL A 72 -8.497 11.567 1.870 1.00 3.21 H new ATOM 0 HG13 VAL A 72 -9.289 11.228 3.427 1.00 3.21 H new ATOM 0 HG21 VAL A 72 -6.725 10.788 4.994 1.00 3.35 H new ATOM 0 HG22 VAL A 72 -8.168 9.752 5.103 1.00 3.35 H new ATOM 0 HG23 VAL A 72 -6.582 9.033 4.737 1.00 3.35 H new