USER MOD reduce.3.24.130724 H: found=0, std=0, add=539, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 534 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 27 THR OG1 : rot 82:sc= 1.2 USER MOD Set 1.2: A 35 CYS SG : rot 134:sc= -0.621 USER MOD Set 2.1: A 29 HIS : no HD1:sc= -0.337 X(o=0.83,f=1.1) USER MOD Set 2.2: A 61 THR OG1 : rot 70:sc= 1.16 USER MOD Set 3.1: A 15 CYS SG : rot 120:sc= -0.618 USER MOD Set 3.2: A 17 SER OG : rot 180:sc= 0.00408 USER MOD Set 3.3: A 18 CYS SG : rot -86:sc= -0.437 USER MOD Single : A 13 MET CE :methyl -171:sc= -0.164 (180deg=-0.337) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.302 F(o=-1.1,f=-0.3) USER MOD Single : A 21 LYS NZ :NH3+ 168:sc= 0.893 (180deg=0.775) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 70:sc= 1.24 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -13:sc= 0.566 USER MOD Single : A 42 ASN : amide:sc= -0.472 X(o=-0.47,f=-0.059) USER MOD Single : A 43 LYS NZ :NH3+ 160:sc= 1.13 (180deg=0.929) USER MOD Single : A 45 HIS : no HE2:sc= 0.772 K(o=0.77,f=-4.7!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.382 K(o=-0.38,f=-0.91) USER MOD Single : A 64 SER OG : rot -19:sc= 0.297 USER MOD Single : A 70 SER OG : rot 44:sc= 0.957 USER MOD ----------------------------------------------------------------- ATOM 39 N GLY A 4 -3.692 -12.414 -1.029 1.00 1.07 N ATOM 40 CA GLY A 4 -2.365 -11.926 -0.715 1.00 1.39 C ATOM 41 C GLY A 4 -2.561 -10.625 0.063 1.00 1.33 C ATOM 42 O GLY A 4 -3.287 -9.747 -0.396 1.00 1.41 O ATOM 0 HA2 GLY A 4 -1.813 -12.655 -0.122 1.00 1.39 H new ATOM 0 HA3 GLY A 4 -1.789 -11.753 -1.624 1.00 1.39 H new ATOM 46 N VAL A 5 -1.957 -10.512 1.251 1.00 1.53 N ATOM 47 CA VAL A 5 -2.170 -9.410 2.188 1.00 1.44 C ATOM 48 C VAL A 5 -0.883 -8.603 2.373 1.00 1.46 C ATOM 49 O VAL A 5 -0.153 -8.800 3.345 1.00 1.93 O ATOM 50 CB VAL A 5 -2.708 -9.955 3.529 1.00 1.75 C ATOM 51 CG1 VAL A 5 -4.191 -10.297 3.387 1.00 1.51 C ATOM 52 CG2 VAL A 5 -1.973 -11.200 4.052 1.00 3.25 C ATOM 0 H VAL A 5 -1.290 -11.203 1.594 1.00 1.53 H new ATOM 0 HA VAL A 5 -2.918 -8.731 1.780 1.00 1.44 H new ATOM 0 HB VAL A 5 -2.540 -9.159 4.255 1.00 1.75 H new ATOM 0 HG11 VAL A 5 -4.568 -10.681 4.335 1.00 1.51 H new ATOM 0 HG12 VAL A 5 -4.746 -9.400 3.112 1.00 1.51 H new ATOM 0 HG13 VAL A 5 -4.317 -11.054 2.613 1.00 1.51 H new ATOM 0 HG21 VAL A 5 -2.416 -11.514 4.997 1.00 3.25 H new ATOM 0 HG22 VAL A 5 -2.061 -12.007 3.324 1.00 3.25 H new ATOM 0 HG23 VAL A 5 -0.920 -10.963 4.206 1.00 3.25 H new ATOM 62 N LEU A 6 -0.597 -7.667 1.464 1.00 1.46 N ATOM 63 CA LEU A 6 0.562 -6.807 1.625 1.00 1.65 C ATOM 64 C LEU A 6 0.189 -5.679 2.581 1.00 1.46 C ATOM 65 O LEU A 6 -0.165 -4.575 2.169 1.00 1.65 O ATOM 66 CB LEU A 6 1.095 -6.300 0.279 1.00 1.73 C ATOM 67 CG LEU A 6 2.564 -5.859 0.393 1.00 2.06 C ATOM 68 CD1 LEU A 6 3.516 -7.052 0.549 1.00 2.38 C ATOM 69 CD2 LEU A 6 2.944 -5.094 -0.872 1.00 3.38 C ATOM 0 H LEU A 6 -1.147 -7.492 0.623 1.00 1.46 H new ATOM 0 HA LEU A 6 1.388 -7.375 2.054 1.00 1.65 H new ATOM 0 HB2 LEU A 6 1.006 -7.087 -0.470 1.00 1.73 H new ATOM 0 HB3 LEU A 6 0.487 -5.463 -0.064 1.00 1.73 H new ATOM 0 HG LEU A 6 2.659 -5.235 1.281 1.00 2.06 H new ATOM 0 HD11 LEU A 6 4.542 -6.691 0.626 1.00 2.38 H new ATOM 0 HD12 LEU A 6 3.258 -7.608 1.451 1.00 2.38 H new ATOM 0 HD13 LEU A 6 3.425 -7.706 -0.318 1.00 2.38 H new ATOM 0 HD21 LEU A 6 3.984 -4.775 -0.805 1.00 3.38 H new ATOM 0 HD22 LEU A 6 2.818 -5.741 -1.740 1.00 3.38 H new ATOM 0 HD23 LEU A 6 2.302 -4.219 -0.975 1.00 3.38 H new ATOM 81 N GLU A 7 0.253 -5.989 3.875 1.00 1.23 N ATOM 82 CA GLU A 7 0.114 -5.011 4.933 1.00 1.04 C ATOM 83 C GLU A 7 1.501 -4.545 5.365 1.00 0.95 C ATOM 84 O GLU A 7 2.229 -5.249 6.076 1.00 1.14 O ATOM 85 CB GLU A 7 -0.737 -5.580 6.063 1.00 1.19 C ATOM 86 CG GLU A 7 -1.235 -4.414 6.915 1.00 1.59 C ATOM 87 CD GLU A 7 -2.019 -4.900 8.109 1.00 1.93 C ATOM 88 OE1 GLU A 7 -1.385 -5.487 9.004 1.00 2.89 O ATOM 89 OE2 GLU A 7 -3.243 -4.633 8.113 1.00 2.51 O ATOM 0 H GLU A 7 0.405 -6.939 4.214 1.00 1.23 H new ATOM 0 HA GLU A 7 -0.418 -4.126 4.584 1.00 1.04 H new ATOM 0 HB2 GLU A 7 -1.578 -6.143 5.659 1.00 1.19 H new ATOM 0 HB3 GLU A 7 -0.152 -6.272 6.669 1.00 1.19 H new ATOM 0 HG2 GLU A 7 -0.386 -3.820 7.253 1.00 1.59 H new ATOM 0 HG3 GLU A 7 -1.861 -3.760 6.309 1.00 1.59 H new ATOM 96 N LEU A 8 1.863 -3.348 4.903 1.00 0.91 N ATOM 97 CA LEU A 8 3.152 -2.725 5.140 1.00 0.94 C ATOM 98 C LEU A 8 2.945 -1.381 5.836 1.00 0.93 C ATOM 99 O LEU A 8 1.913 -0.739 5.652 1.00 1.02 O ATOM 100 CB LEU A 8 3.971 -2.638 3.834 1.00 1.14 C ATOM 101 CG LEU A 8 3.196 -2.468 2.515 1.00 0.93 C ATOM 102 CD1 LEU A 8 2.585 -1.078 2.395 1.00 1.67 C ATOM 103 CD2 LEU A 8 4.154 -2.676 1.336 1.00 2.24 C ATOM 0 H LEU A 8 1.242 -2.772 4.335 1.00 0.91 H new ATOM 0 HA LEU A 8 3.751 -3.340 5.812 1.00 0.94 H new ATOM 0 HB2 LEU A 8 4.663 -1.801 3.927 1.00 1.14 H new ATOM 0 HB3 LEU A 8 4.574 -3.543 3.755 1.00 1.14 H new ATOM 0 HG LEU A 8 2.393 -3.205 2.505 1.00 0.93 H new ATOM 0 HD11 LEU A 8 2.046 -0.998 1.451 1.00 1.67 H new ATOM 0 HD12 LEU A 8 1.895 -0.911 3.222 1.00 1.67 H new ATOM 0 HD13 LEU A 8 3.376 -0.329 2.426 1.00 1.67 H new ATOM 0 HD21 LEU A 8 3.610 -2.557 0.399 1.00 2.24 H new ATOM 0 HD22 LEU A 8 4.957 -1.940 1.385 1.00 2.24 H new ATOM 0 HD23 LEU A 8 4.578 -3.679 1.384 1.00 2.24 H new ATOM 115 N VAL A 9 3.922 -0.957 6.638 1.00 0.88 N ATOM 116 CA VAL A 9 4.015 0.396 7.131 1.00 0.91 C ATOM 117 C VAL A 9 4.560 1.221 5.972 1.00 0.93 C ATOM 118 O VAL A 9 5.558 0.834 5.362 1.00 1.01 O ATOM 119 CB VAL A 9 4.898 0.458 8.396 1.00 0.90 C ATOM 120 CG1 VAL A 9 5.733 1.742 8.480 1.00 0.94 C ATOM 121 CG2 VAL A 9 4.021 0.394 9.652 1.00 0.93 C ATOM 0 H VAL A 9 4.677 -1.562 6.962 1.00 0.88 H new ATOM 0 HA VAL A 9 3.050 0.793 7.447 1.00 0.91 H new ATOM 0 HB VAL A 9 5.575 -0.394 8.334 1.00 0.90 H new ATOM 0 HG11 VAL A 9 6.332 1.727 9.390 1.00 0.94 H new ATOM 0 HG12 VAL A 9 6.391 1.806 7.613 1.00 0.94 H new ATOM 0 HG13 VAL A 9 5.070 2.607 8.496 1.00 0.94 H new ATOM 0 HG21 VAL A 9 4.652 0.438 10.539 1.00 0.93 H new ATOM 0 HG22 VAL A 9 3.330 1.237 9.656 1.00 0.93 H new ATOM 0 HG23 VAL A 9 3.457 -0.539 9.655 1.00 0.93 H new ATOM 131 N VAL A 10 3.887 2.334 5.674 1.00 0.94 N ATOM 132 CA VAL A 10 4.272 3.332 4.707 1.00 0.96 C ATOM 133 C VAL A 10 4.628 4.570 5.521 1.00 0.98 C ATOM 134 O VAL A 10 3.744 5.312 5.951 1.00 1.30 O ATOM 135 CB VAL A 10 3.095 3.583 3.755 1.00 0.95 C ATOM 136 CG1 VAL A 10 3.427 4.733 2.807 1.00 2.30 C ATOM 137 CG2 VAL A 10 2.795 2.318 2.952 1.00 1.81 C ATOM 0 H VAL A 10 3.007 2.565 6.136 1.00 0.94 H new ATOM 0 HA VAL A 10 5.118 3.032 4.089 1.00 0.96 H new ATOM 0 HB VAL A 10 2.216 3.849 4.342 1.00 0.95 H new ATOM 0 HG11 VAL A 10 2.586 4.905 2.135 1.00 2.30 H new ATOM 0 HG12 VAL A 10 3.620 5.637 3.385 1.00 2.30 H new ATOM 0 HG13 VAL A 10 4.312 4.480 2.224 1.00 2.30 H new ATOM 0 HG21 VAL A 10 1.958 2.504 2.279 1.00 1.81 H new ATOM 0 HG22 VAL A 10 3.674 2.039 2.370 1.00 1.81 H new ATOM 0 HG23 VAL A 10 2.539 1.507 3.633 1.00 1.81 H new ATOM 147 N ARG A 11 5.919 4.774 5.777 1.00 0.96 N ATOM 148 CA ARG A 11 6.363 5.936 6.520 1.00 0.99 C ATOM 149 C ARG A 11 6.438 7.123 5.555 1.00 0.82 C ATOM 150 O ARG A 11 6.707 6.946 4.364 1.00 1.10 O ATOM 151 CB ARG A 11 7.663 5.620 7.273 1.00 1.14 C ATOM 152 CG ARG A 11 8.915 5.729 6.402 1.00 2.96 C ATOM 153 CD ARG A 11 10.105 4.982 7.021 1.00 3.41 C ATOM 154 NE ARG A 11 9.966 3.523 6.852 1.00 4.28 N ATOM 155 CZ ARG A 11 10.628 2.738 5.982 1.00 5.86 C ATOM 156 NH1 ARG A 11 11.654 3.178 5.250 1.00 6.53 N ATOM 157 NH2 ARG A 11 10.238 1.472 5.834 1.00 7.22 N ATOM 0 H ARG A 11 6.668 4.149 5.479 1.00 0.96 H new ATOM 0 HA ARG A 11 5.657 6.215 7.302 1.00 0.99 H new ATOM 0 HB2 ARG A 11 7.758 6.301 8.119 1.00 1.14 H new ATOM 0 HB3 ARG A 11 7.601 4.611 7.681 1.00 1.14 H new ATOM 0 HG2 ARG A 11 8.706 5.323 5.412 1.00 2.96 H new ATOM 0 HG3 ARG A 11 9.175 6.779 6.268 1.00 2.96 H new ATOM 0 HD2 ARG A 11 11.031 5.318 6.555 1.00 3.41 H new ATOM 0 HD3 ARG A 11 10.177 5.223 8.082 1.00 3.41 H new ATOM 0 HE ARG A 11 9.294 3.058 7.462 1.00 4.28 H new ATOM 0 HH11 ARG A 11 11.966 4.145 5.338 1.00 6.53 H new ATOM 0 HH12 ARG A 11 12.126 2.547 4.603 1.00 6.53 H new ATOM 0 HH21 ARG A 11 9.451 1.114 6.375 1.00 7.22 H new ATOM 0 HH22 ARG A 11 10.727 0.861 5.180 1.00 7.22 H new ATOM 171 N GLY A 12 6.143 8.320 6.069 1.00 0.77 N ATOM 172 CA GLY A 12 6.044 9.543 5.284 1.00 0.73 C ATOM 173 C GLY A 12 4.589 9.937 5.012 1.00 0.73 C ATOM 174 O GLY A 12 4.338 11.041 4.533 1.00 1.04 O ATOM 0 H GLY A 12 5.964 8.464 7.063 1.00 0.77 H new ATOM 0 HA2 GLY A 12 6.546 10.354 5.812 1.00 0.73 H new ATOM 0 HA3 GLY A 12 6.566 9.408 4.337 1.00 0.73 H new ATOM 178 N MET A 13 3.625 9.060 5.329 1.00 0.96 N ATOM 179 CA MET A 13 2.202 9.291 5.205 1.00 1.15 C ATOM 180 C MET A 13 1.738 10.389 6.173 1.00 1.06 C ATOM 181 O MET A 13 1.088 10.110 7.178 1.00 1.38 O ATOM 182 CB MET A 13 1.520 7.946 5.492 1.00 1.64 C ATOM 183 CG MET A 13 0.059 7.988 5.065 1.00 1.36 C ATOM 184 SD MET A 13 -0.987 6.639 5.671 1.00 1.95 S ATOM 185 CE MET A 13 -0.016 5.220 5.145 1.00 1.70 C ATOM 0 H MET A 13 3.840 8.132 5.694 1.00 0.96 H new ATOM 0 HA MET A 13 1.940 9.645 4.208 1.00 1.15 H new ATOM 0 HB2 MET A 13 2.038 7.148 4.960 1.00 1.64 H new ATOM 0 HB3 MET A 13 1.588 7.717 6.555 1.00 1.64 H new ATOM 0 HG2 MET A 13 -0.370 8.932 5.401 1.00 1.36 H new ATOM 0 HG3 MET A 13 0.020 7.990 3.976 1.00 1.36 H new ATOM 0 HE1 MET A 13 -0.593 4.308 5.297 1.00 1.70 H new ATOM 0 HE2 MET A 13 0.232 5.320 4.088 1.00 1.70 H new ATOM 0 HE3 MET A 13 0.902 5.170 5.730 1.00 1.70 H new ATOM 195 N THR A 14 2.095 11.639 5.886 1.00 0.86 N ATOM 196 CA THR A 14 1.955 12.728 6.841 1.00 0.86 C ATOM 197 C THR A 14 0.491 13.140 7.060 1.00 0.95 C ATOM 198 O THR A 14 0.147 13.574 8.159 1.00 1.25 O ATOM 199 CB THR A 14 2.893 13.890 6.462 1.00 0.89 C ATOM 200 OG1 THR A 14 2.970 14.827 7.515 1.00 1.52 O ATOM 201 CG2 THR A 14 2.497 14.622 5.177 1.00 1.04 C ATOM 0 H THR A 14 2.488 11.921 4.988 1.00 0.86 H new ATOM 0 HA THR A 14 2.275 12.374 7.821 1.00 0.86 H new ATOM 0 HB THR A 14 3.863 13.427 6.280 1.00 0.89 H new ATOM 0 HG1 THR A 14 3.571 15.558 7.259 1.00 1.52 H new ATOM 0 HG21 THR A 14 3.208 15.425 4.982 1.00 1.04 H new ATOM 0 HG22 THR A 14 2.503 13.921 4.342 1.00 1.04 H new ATOM 0 HG23 THR A 14 1.498 15.042 5.291 1.00 1.04 H new ATOM 209 N CYS A 15 -0.382 13.023 6.047 1.00 0.81 N ATOM 210 CA CYS A 15 -1.718 13.608 6.125 1.00 0.78 C ATOM 211 C CYS A 15 -2.726 12.879 5.236 1.00 0.73 C ATOM 212 O CYS A 15 -2.376 11.987 4.459 1.00 0.77 O ATOM 213 CB CYS A 15 -1.636 15.100 5.779 1.00 0.81 C ATOM 214 SG CYS A 15 -1.276 15.448 4.042 1.00 0.83 S ATOM 0 H CYS A 15 -0.184 12.532 5.175 1.00 0.81 H new ATOM 0 HA CYS A 15 -2.084 13.495 7.145 1.00 0.78 H new ATOM 0 HB2 CYS A 15 -2.582 15.574 6.043 1.00 0.81 H new ATOM 0 HB3 CYS A 15 -0.865 15.561 6.396 1.00 0.81 H new ATOM 0 HG CYS A 15 -2.250 16.138 3.527 1.00 0.83 H new ATOM 219 N ALA A 16 -3.993 13.293 5.340 1.00 0.69 N ATOM 220 CA ALA A 16 -5.092 12.796 4.526 1.00 0.67 C ATOM 221 C ALA A 16 -4.732 12.827 3.038 1.00 0.63 C ATOM 222 O ALA A 16 -5.033 11.892 2.293 1.00 0.63 O ATOM 223 CB ALA A 16 -6.346 13.631 4.797 1.00 0.72 C ATOM 0 H ALA A 16 -4.284 14.002 6.013 1.00 0.69 H new ATOM 0 HA ALA A 16 -5.288 11.758 4.795 1.00 0.67 H new ATOM 0 HB1 ALA A 16 -7.170 13.259 4.187 1.00 0.72 H new ATOM 0 HB2 ALA A 16 -6.612 13.556 5.851 1.00 0.72 H new ATOM 0 HB3 ALA A 16 -6.150 14.673 4.545 1.00 0.72 H new ATOM 229 N SER A 17 -4.073 13.907 2.608 1.00 0.65 N ATOM 230 CA SER A 17 -3.633 14.074 1.237 1.00 0.67 C ATOM 231 C SER A 17 -2.597 13.021 0.828 1.00 0.67 C ATOM 232 O SER A 17 -2.447 12.753 -0.365 1.00 0.78 O ATOM 233 CB SER A 17 -3.124 15.501 1.025 1.00 0.70 C ATOM 234 OG SER A 17 -4.033 16.412 1.615 1.00 1.65 O ATOM 0 H SER A 17 -3.832 14.691 3.214 1.00 0.65 H new ATOM 0 HA SER A 17 -4.489 13.915 0.581 1.00 0.67 H new ATOM 0 HB2 SER A 17 -2.135 15.617 1.469 1.00 0.70 H new ATOM 0 HB3 SER A 17 -3.022 15.709 -0.040 1.00 0.70 H new ATOM 0 HG SER A 17 -3.710 17.328 1.483 1.00 1.65 H new ATOM 240 N CYS A 18 -1.848 12.435 1.768 1.00 0.68 N ATOM 241 CA CYS A 18 -1.119 11.199 1.509 1.00 0.71 C ATOM 242 C CYS A 18 -2.090 10.026 1.425 1.00 0.65 C ATOM 243 O CYS A 18 -2.187 9.405 0.369 1.00 0.62 O ATOM 244 CB CYS A 18 -0.012 10.979 2.539 1.00 0.83 C ATOM 245 SG CYS A 18 1.184 12.331 2.574 1.00 0.95 S ATOM 0 H CYS A 18 -1.734 12.800 2.713 1.00 0.68 H new ATOM 0 HA CYS A 18 -0.619 11.278 0.543 1.00 0.71 H new ATOM 0 HB2 CYS A 18 -0.458 10.868 3.527 1.00 0.83 H new ATOM 0 HB3 CYS A 18 0.506 10.046 2.316 1.00 0.83 H new ATOM 0 HG CYS A 18 2.106 12.118 1.683 1.00 0.95 H new ATOM 250 N VAL A 19 -2.795 9.742 2.527 1.00 0.71 N ATOM 251 CA VAL A 19 -3.729 8.625 2.675 1.00 0.72 C ATOM 252 C VAL A 19 -4.490 8.367 1.371 1.00 0.67 C ATOM 253 O VAL A 19 -4.304 7.331 0.725 1.00 0.64 O ATOM 254 CB VAL A 19 -4.688 8.899 3.857 1.00 0.74 C ATOM 255 CG1 VAL A 19 -5.875 7.930 3.970 1.00 0.85 C ATOM 256 CG2 VAL A 19 -3.942 8.887 5.197 1.00 0.88 C ATOM 0 H VAL A 19 -2.726 10.308 3.372 1.00 0.71 H new ATOM 0 HA VAL A 19 -3.166 7.718 2.896 1.00 0.72 H new ATOM 0 HB VAL A 19 -5.092 9.887 3.635 1.00 0.74 H new ATOM 0 HG11 VAL A 19 -6.488 8.204 4.828 1.00 0.85 H new ATOM 0 HG12 VAL A 19 -6.476 7.984 3.062 1.00 0.85 H new ATOM 0 HG13 VAL A 19 -5.504 6.913 4.100 1.00 0.85 H new ATOM 0 HG21 VAL A 19 -4.645 9.083 6.007 1.00 0.88 H new ATOM 0 HG22 VAL A 19 -3.479 7.912 5.347 1.00 0.88 H new ATOM 0 HG23 VAL A 19 -3.171 9.658 5.191 1.00 0.88 H new ATOM 266 N HIS A 20 -5.335 9.322 0.969 1.00 0.67 N ATOM 267 CA HIS A 20 -6.220 9.102 -0.166 1.00 0.70 C ATOM 268 C HIS A 20 -5.440 9.010 -1.479 1.00 0.67 C ATOM 269 O HIS A 20 -5.890 8.349 -2.412 1.00 0.70 O ATOM 270 CB HIS A 20 -7.356 10.138 -0.207 1.00 0.75 C ATOM 271 CG HIS A 20 -7.042 11.456 -0.875 1.00 0.71 C ATOM 272 ND1 HIS A 20 -5.872 12.160 -0.804 1.00 0.80 N flip ATOM 273 CD2 HIS A 20 -7.894 12.160 -1.697 1.00 0.74 C flip ATOM 274 CE1 HIS A 20 -6.005 13.306 -1.593 1.00 0.79 C flip ATOM 275 NE2 HIS A 20 -7.244 13.262 -2.109 1.00 0.83 N flip ATOM 0 H HIS A 20 -5.421 10.239 1.408 1.00 0.67 H new ATOM 0 HA HIS A 20 -6.700 8.133 -0.033 1.00 0.70 H new ATOM 0 HB2 HIS A 20 -8.208 9.690 -0.719 1.00 0.75 H new ATOM 0 HB3 HIS A 20 -7.670 10.341 0.817 1.00 0.75 H new ATOM 0 HD2 HIS A 20 -8.902 11.878 -1.962 1.00 0.74 H new ATOM 0 HE1 HIS A 20 -5.261 14.072 -1.755 1.00 0.79 H new ATOM 0 HE2 HIS A 20 -7.638 13.969 -2.729 1.00 0.83 H new ATOM 283 N LYS A 21 -4.273 9.657 -1.566 1.00 0.66 N ATOM 284 CA LYS A 21 -3.460 9.643 -2.768 1.00 0.65 C ATOM 285 C LYS A 21 -2.897 8.239 -2.936 1.00 0.60 C ATOM 286 O LYS A 21 -3.110 7.621 -3.975 1.00 0.76 O ATOM 287 CB LYS A 21 -2.368 10.719 -2.689 1.00 0.64 C ATOM 288 CG LYS A 21 -1.418 10.688 -3.894 1.00 0.72 C ATOM 289 CD LYS A 21 -0.461 11.890 -3.932 1.00 1.03 C ATOM 290 CE LYS A 21 0.449 11.994 -2.694 1.00 2.22 C ATOM 291 NZ LYS A 21 -0.135 12.829 -1.621 1.00 3.54 N ATOM 0 H LYS A 21 -3.873 10.202 -0.802 1.00 0.66 H new ATOM 0 HA LYS A 21 -4.056 9.885 -3.648 1.00 0.65 H new ATOM 0 HB2 LYS A 21 -2.836 11.702 -2.625 1.00 0.64 H new ATOM 0 HB3 LYS A 21 -1.792 10.580 -1.774 1.00 0.64 H new ATOM 0 HG2 LYS A 21 -0.836 9.767 -3.868 1.00 0.72 H new ATOM 0 HG3 LYS A 21 -2.005 10.668 -4.812 1.00 0.72 H new ATOM 0 HD2 LYS A 21 0.161 11.820 -4.825 1.00 1.03 H new ATOM 0 HD3 LYS A 21 -1.045 12.806 -4.021 1.00 1.03 H new ATOM 0 HE2 LYS A 21 0.642 10.994 -2.306 1.00 2.22 H new ATOM 0 HE3 LYS A 21 1.411 12.412 -2.990 1.00 2.22 H new ATOM 0 HZ1 LYS A 21 0.413 12.703 -0.746 1.00 3.54 H new ATOM 0 HZ2 LYS A 21 -0.107 13.829 -1.905 1.00 3.54 H new ATOM 0 HZ3 LYS A 21 -1.121 12.543 -1.457 1.00 3.54 H new ATOM 305 N ILE A 22 -2.199 7.733 -1.915 1.00 0.45 N ATOM 306 CA ILE A 22 -1.646 6.384 -1.913 1.00 0.45 C ATOM 307 C ILE A 22 -2.754 5.411 -2.312 1.00 0.56 C ATOM 308 O ILE A 22 -2.656 4.714 -3.325 1.00 0.60 O ATOM 309 CB ILE A 22 -1.075 6.051 -0.519 1.00 0.50 C ATOM 310 CG1 ILE A 22 0.115 6.963 -0.180 1.00 0.50 C ATOM 311 CG2 ILE A 22 -0.628 4.582 -0.444 1.00 0.66 C ATOM 312 CD1 ILE A 22 0.364 7.029 1.329 1.00 0.81 C ATOM 0 H ILE A 22 -2.003 8.256 -1.062 1.00 0.45 H new ATOM 0 HA ILE A 22 -0.827 6.303 -2.628 1.00 0.45 H new ATOM 0 HB ILE A 22 -1.870 6.219 0.207 1.00 0.50 H new ATOM 0 HG12 ILE A 22 1.010 6.595 -0.681 1.00 0.50 H new ATOM 0 HG13 ILE A 22 -0.074 7.966 -0.562 1.00 0.50 H new ATOM 0 HG21 ILE A 22 -0.229 4.373 0.549 1.00 0.66 H new ATOM 0 HG22 ILE A 22 -1.481 3.932 -0.637 1.00 0.66 H new ATOM 0 HG23 ILE A 22 0.144 4.398 -1.191 1.00 0.66 H new ATOM 0 HD11 ILE A 22 1.213 7.683 1.529 1.00 0.81 H new ATOM 0 HD12 ILE A 22 -0.522 7.422 1.827 1.00 0.81 H new ATOM 0 HD13 ILE A 22 0.579 6.029 1.706 1.00 0.81 H new ATOM 324 N GLU A 23 -3.825 5.411 -1.514 1.00 0.65 N ATOM 325 CA GLU A 23 -4.933 4.488 -1.656 1.00 0.83 C ATOM 326 C GLU A 23 -5.515 4.568 -3.072 1.00 0.85 C ATOM 327 O GLU A 23 -5.567 3.572 -3.798 1.00 0.92 O ATOM 328 CB GLU A 23 -5.951 4.812 -0.553 1.00 1.01 C ATOM 329 CG GLU A 23 -6.864 3.637 -0.210 1.00 1.49 C ATOM 330 CD GLU A 23 -7.652 3.952 1.052 1.00 2.43 C ATOM 331 OE1 GLU A 23 -8.752 4.522 0.908 1.00 2.75 O ATOM 332 OE2 GLU A 23 -7.107 3.658 2.139 1.00 3.88 O ATOM 0 H GLU A 23 -3.940 6.067 -0.741 1.00 0.65 H new ATOM 0 HA GLU A 23 -4.613 3.453 -1.533 1.00 0.83 H new ATOM 0 HB2 GLU A 23 -5.417 5.122 0.345 1.00 1.01 H new ATOM 0 HB3 GLU A 23 -6.562 5.658 -0.869 1.00 1.01 H new ATOM 0 HG2 GLU A 23 -7.546 3.441 -1.037 1.00 1.49 H new ATOM 0 HG3 GLU A 23 -6.271 2.734 -0.064 1.00 1.49 H new ATOM 339 N SER A 24 -5.921 5.769 -3.494 1.00 0.85 N ATOM 340 CA SER A 24 -6.550 5.966 -4.789 1.00 1.01 C ATOM 341 C SER A 24 -5.592 5.689 -5.946 1.00 0.87 C ATOM 342 O SER A 24 -6.069 5.332 -7.022 1.00 0.93 O ATOM 343 CB SER A 24 -7.134 7.379 -4.914 1.00 1.21 C ATOM 344 OG SER A 24 -7.898 7.475 -6.103 1.00 1.56 O ATOM 0 H SER A 24 -5.821 6.623 -2.946 1.00 0.85 H new ATOM 0 HA SER A 24 -7.363 5.243 -4.852 1.00 1.01 H new ATOM 0 HB2 SER A 24 -7.759 7.603 -4.049 1.00 1.21 H new ATOM 0 HB3 SER A 24 -6.331 8.116 -4.926 1.00 1.21 H new ATOM 0 HG SER A 24 -8.271 8.378 -6.180 1.00 1.56 H new ATOM 350 N SER A 25 -4.281 5.899 -5.774 1.00 0.77 N ATOM 351 CA SER A 25 -3.312 5.643 -6.830 1.00 0.73 C ATOM 352 C SER A 25 -3.202 4.139 -7.010 1.00 0.68 C ATOM 353 O SER A 25 -3.352 3.625 -8.115 1.00 0.91 O ATOM 354 CB SER A 25 -1.949 6.266 -6.512 1.00 0.67 C ATOM 355 OG SER A 25 -2.077 7.672 -6.451 1.00 2.34 O ATOM 0 H SER A 25 -3.872 6.247 -4.907 1.00 0.77 H new ATOM 0 HA SER A 25 -3.649 6.107 -7.757 1.00 0.73 H new ATOM 0 HB2 SER A 25 -1.574 5.883 -5.563 1.00 0.67 H new ATOM 0 HB3 SER A 25 -1.223 5.989 -7.277 1.00 0.67 H new ATOM 0 HG SER A 25 -2.588 7.920 -5.652 1.00 2.34 H new ATOM 361 N LEU A 26 -2.994 3.423 -5.907 1.00 0.56 N ATOM 362 CA LEU A 26 -2.976 1.975 -5.944 1.00 0.63 C ATOM 363 C LEU A 26 -4.242 1.435 -6.589 1.00 0.64 C ATOM 364 O LEU A 26 -4.157 0.601 -7.483 1.00 0.71 O ATOM 365 CB LEU A 26 -2.819 1.428 -4.533 1.00 0.75 C ATOM 366 CG LEU A 26 -1.360 1.494 -4.096 1.00 0.74 C ATOM 367 CD1 LEU A 26 -1.292 1.528 -2.574 1.00 2.40 C ATOM 368 CD2 LEU A 26 -0.565 0.315 -4.668 1.00 1.89 C ATOM 0 H LEU A 26 -2.837 3.826 -4.983 1.00 0.56 H new ATOM 0 HA LEU A 26 -2.129 1.650 -6.548 1.00 0.63 H new ATOM 0 HB2 LEU A 26 -3.438 2.001 -3.843 1.00 0.75 H new ATOM 0 HB3 LEU A 26 -3.170 0.397 -4.495 1.00 0.75 H new ATOM 0 HG LEU A 26 -0.906 2.405 -4.487 1.00 0.74 H new ATOM 0 HD11 LEU A 26 -0.250 1.575 -2.257 1.00 2.40 H new ATOM 0 HD12 LEU A 26 -1.823 2.405 -2.206 1.00 2.40 H new ATOM 0 HD13 LEU A 26 -1.754 0.628 -2.169 1.00 2.40 H new ATOM 0 HD21 LEU A 26 0.473 0.384 -4.342 1.00 1.89 H new ATOM 0 HD22 LEU A 26 -0.996 -0.621 -4.312 1.00 1.89 H new ATOM 0 HD23 LEU A 26 -0.606 0.342 -5.757 1.00 1.89 H new ATOM 380 N THR A 27 -5.409 1.948 -6.194 1.00 0.66 N ATOM 381 CA THR A 27 -6.692 1.499 -6.729 1.00 0.78 C ATOM 382 C THR A 27 -6.803 1.606 -8.269 1.00 0.85 C ATOM 383 O THR A 27 -7.753 1.087 -8.847 1.00 1.27 O ATOM 384 CB THR A 27 -7.831 2.191 -5.960 1.00 0.92 C ATOM 385 OG1 THR A 27 -7.639 1.968 -4.577 1.00 2.16 O ATOM 386 CG2 THR A 27 -9.222 1.645 -6.298 1.00 1.60 C ATOM 0 H THR A 27 -5.489 2.686 -5.494 1.00 0.66 H new ATOM 0 HA THR A 27 -6.778 0.425 -6.561 1.00 0.78 H new ATOM 0 HB THR A 27 -7.796 3.243 -6.241 1.00 0.92 H new ATOM 0 HG1 THR A 27 -6.990 2.614 -4.229 1.00 2.16 H new ATOM 0 HG21 THR A 27 -9.974 2.180 -5.718 1.00 1.60 H new ATOM 0 HG22 THR A 27 -9.418 1.782 -7.361 1.00 1.60 H new ATOM 0 HG23 THR A 27 -9.265 0.583 -6.055 1.00 1.60 H new ATOM 394 N LYS A 28 -5.850 2.245 -8.963 1.00 0.79 N ATOM 395 CA LYS A 28 -5.803 2.250 -10.423 1.00 0.87 C ATOM 396 C LYS A 28 -5.290 0.915 -10.988 1.00 0.92 C ATOM 397 O LYS A 28 -5.626 0.554 -12.113 1.00 1.11 O ATOM 398 CB LYS A 28 -4.904 3.395 -10.922 1.00 0.89 C ATOM 399 CG LYS A 28 -5.092 4.755 -10.227 1.00 2.40 C ATOM 400 CD LYS A 28 -6.209 5.645 -10.793 1.00 3.90 C ATOM 401 CE LYS A 28 -7.606 5.053 -10.552 1.00 5.77 C ATOM 402 NZ LYS A 28 -8.676 6.060 -10.699 1.00 7.40 N ATOM 0 H LYS A 28 -5.094 2.770 -8.524 1.00 0.79 H new ATOM 0 HA LYS A 28 -6.823 2.397 -10.778 1.00 0.87 H new ATOM 0 HB2 LYS A 28 -3.864 3.091 -10.805 1.00 0.89 H new ATOM 0 HB3 LYS A 28 -5.079 3.528 -11.990 1.00 0.89 H new ATOM 0 HG2 LYS A 28 -5.295 4.577 -9.171 1.00 2.40 H new ATOM 0 HG3 LYS A 28 -4.152 5.304 -10.283 1.00 2.40 H new ATOM 0 HD2 LYS A 28 -6.151 6.632 -10.334 1.00 3.90 H new ATOM 0 HD3 LYS A 28 -6.054 5.781 -11.863 1.00 3.90 H new ATOM 0 HE2 LYS A 28 -7.779 4.238 -11.255 1.00 5.77 H new ATOM 0 HE3 LYS A 28 -7.649 4.625 -9.551 1.00 5.77 H new ATOM 0 HZ1 LYS A 28 -9.599 5.613 -10.527 1.00 7.40 H new ATOM 0 HZ2 LYS A 28 -8.529 6.826 -10.011 1.00 7.40 H new ATOM 0 HZ3 LYS A 28 -8.655 6.451 -11.662 1.00 7.40 H new ATOM 416 N HIS A 29 -4.429 0.215 -10.245 1.00 0.82 N ATOM 417 CA HIS A 29 -3.755 -0.994 -10.700 1.00 0.85 C ATOM 418 C HIS A 29 -4.745 -2.166 -10.693 1.00 0.98 C ATOM 419 O HIS A 29 -5.781 -2.099 -10.036 1.00 2.05 O ATOM 420 CB HIS A 29 -2.533 -1.284 -9.810 1.00 0.84 C ATOM 421 CG HIS A 29 -1.436 -0.243 -9.836 1.00 0.87 C ATOM 422 ND1 HIS A 29 -0.087 -0.501 -9.959 1.00 1.43 N ATOM 423 CD2 HIS A 29 -1.568 1.102 -9.599 1.00 1.45 C ATOM 424 CE1 HIS A 29 0.565 0.667 -9.824 1.00 1.40 C ATOM 425 NE2 HIS A 29 -0.295 1.673 -9.609 1.00 1.39 N ATOM 0 H HIS A 29 -4.179 0.482 -9.293 1.00 0.82 H new ATOM 0 HA HIS A 29 -3.397 -0.854 -11.720 1.00 0.85 H new ATOM 0 HB2 HIS A 29 -2.875 -1.398 -8.781 1.00 0.84 H new ATOM 0 HB3 HIS A 29 -2.107 -2.241 -10.112 1.00 0.84 H new ATOM 0 HD2 HIS A 29 -2.497 1.628 -9.433 1.00 1.45 H new ATOM 0 HE1 HIS A 29 1.638 0.780 -9.881 1.00 1.40 H new ATOM 0 HE2 HIS A 29 -0.065 2.658 -9.479 1.00 1.39 H new ATOM 433 N ARG A 30 -4.431 -3.250 -11.418 1.00 0.93 N ATOM 434 CA ARG A 30 -5.340 -4.385 -11.569 1.00 1.05 C ATOM 435 C ARG A 30 -5.001 -5.509 -10.587 1.00 1.01 C ATOM 436 O ARG A 30 -5.915 -6.105 -10.021 1.00 1.73 O ATOM 437 CB ARG A 30 -5.366 -4.868 -13.038 1.00 1.45 C ATOM 438 CG ARG A 30 -6.780 -5.048 -13.629 1.00 2.19 C ATOM 439 CD ARG A 30 -7.440 -6.416 -13.381 1.00 3.70 C ATOM 440 NE ARG A 30 -7.591 -6.700 -11.949 1.00 5.09 N ATOM 441 CZ ARG A 30 -7.983 -7.851 -11.386 1.00 6.66 C ATOM 442 NH1 ARG A 30 -8.584 -8.792 -12.120 1.00 7.08 N ATOM 443 NH2 ARG A 30 -7.743 -8.032 -10.084 1.00 8.24 N ATOM 0 H ARG A 30 -3.545 -3.360 -11.911 1.00 0.93 H new ATOM 0 HA ARG A 30 -6.348 -4.055 -11.319 1.00 1.05 H new ATOM 0 HB2 ARG A 30 -4.818 -4.153 -13.652 1.00 1.45 H new ATOM 0 HB3 ARG A 30 -4.835 -5.818 -13.104 1.00 1.45 H new ATOM 0 HG2 ARG A 30 -7.427 -4.274 -13.217 1.00 2.19 H new ATOM 0 HG3 ARG A 30 -6.728 -4.881 -14.705 1.00 2.19 H new ATOM 0 HD2 ARG A 30 -8.418 -6.439 -13.861 1.00 3.70 H new ATOM 0 HD3 ARG A 30 -6.839 -7.198 -13.845 1.00 3.70 H new ATOM 0 HE ARG A 30 -7.373 -5.935 -11.310 1.00 5.09 H new ATOM 0 HH11 ARG A 30 -8.747 -8.636 -13.115 1.00 7.08 H new ATOM 0 HH12 ARG A 30 -8.880 -9.666 -11.685 1.00 7.08 H new ATOM 0 HH21 ARG A 30 -7.273 -7.304 -9.546 1.00 8.24 H new ATOM 0 HH22 ARG A 30 -8.030 -8.898 -9.628 1.00 8.24 H new ATOM 457 N GLY A 31 -3.722 -5.839 -10.394 1.00 0.97 N ATOM 458 CA GLY A 31 -3.347 -6.953 -9.524 1.00 0.94 C ATOM 459 C GLY A 31 -3.593 -6.669 -8.041 1.00 0.87 C ATOM 460 O GLY A 31 -3.581 -7.591 -7.231 1.00 1.08 O ATOM 0 H GLY A 31 -2.935 -5.354 -10.825 1.00 0.97 H new ATOM 0 HA2 GLY A 31 -3.911 -7.839 -9.816 1.00 0.94 H new ATOM 0 HA3 GLY A 31 -2.292 -7.183 -9.673 1.00 0.94 H new ATOM 464 N ILE A 32 -3.853 -5.409 -7.685 1.00 0.87 N ATOM 465 CA ILE A 32 -4.346 -5.060 -6.362 1.00 0.82 C ATOM 466 C ILE A 32 -5.840 -5.398 -6.315 1.00 0.90 C ATOM 467 O ILE A 32 -6.481 -5.566 -7.351 1.00 1.43 O ATOM 468 CB ILE A 32 -4.012 -3.591 -6.023 1.00 0.84 C ATOM 469 CG1 ILE A 32 -4.623 -2.560 -6.977 1.00 1.59 C ATOM 470 CG2 ILE A 32 -2.486 -3.418 -6.031 1.00 1.59 C ATOM 471 CD1 ILE A 32 -6.115 -2.273 -6.785 1.00 2.59 C ATOM 0 H ILE A 32 -3.727 -4.610 -8.306 1.00 0.87 H new ATOM 0 HA ILE A 32 -3.850 -5.640 -5.583 1.00 0.82 H new ATOM 0 HB ILE A 32 -4.450 -3.400 -5.043 1.00 0.84 H new ATOM 0 HG12 ILE A 32 -4.076 -1.624 -6.868 1.00 1.59 H new ATOM 0 HG13 ILE A 32 -4.467 -2.903 -8.000 1.00 1.59 H new ATOM 0 HG21 ILE A 32 -2.236 -2.384 -5.793 1.00 1.59 H new ATOM 0 HG22 ILE A 32 -2.041 -4.079 -5.288 1.00 1.59 H new ATOM 0 HG23 ILE A 32 -2.097 -3.667 -7.018 1.00 1.59 H new ATOM 0 HD11 ILE A 32 -6.439 -1.530 -7.513 1.00 2.59 H new ATOM 0 HD12 ILE A 32 -6.684 -3.192 -6.927 1.00 2.59 H new ATOM 0 HD13 ILE A 32 -6.286 -1.893 -5.778 1.00 2.59 H new ATOM 483 N LEU A 33 -6.386 -5.559 -5.113 1.00 0.72 N ATOM 484 CA LEU A 33 -7.750 -6.026 -4.887 1.00 0.81 C ATOM 485 C LEU A 33 -8.476 -5.083 -3.932 1.00 0.80 C ATOM 486 O LEU A 33 -9.646 -4.778 -4.146 1.00 0.93 O ATOM 487 CB LEU A 33 -7.729 -7.456 -4.330 1.00 0.98 C ATOM 488 CG LEU A 33 -7.006 -8.463 -5.240 1.00 1.37 C ATOM 489 CD1 LEU A 33 -6.784 -9.774 -4.482 1.00 2.39 C ATOM 490 CD2 LEU A 33 -7.786 -8.744 -6.529 1.00 1.44 C ATOM 0 H LEU A 33 -5.880 -5.364 -4.249 1.00 0.72 H new ATOM 0 HA LEU A 33 -8.287 -6.033 -5.835 1.00 0.81 H new ATOM 0 HB2 LEU A 33 -7.245 -7.449 -3.354 1.00 0.98 H new ATOM 0 HB3 LEU A 33 -8.755 -7.791 -4.175 1.00 0.98 H new ATOM 0 HG LEU A 33 -6.050 -8.022 -5.522 1.00 1.37 H new ATOM 0 HD11 LEU A 33 -6.272 -10.486 -5.129 1.00 2.39 H new ATOM 0 HD12 LEU A 33 -6.176 -9.584 -3.598 1.00 2.39 H new ATOM 0 HD13 LEU A 33 -7.746 -10.187 -4.179 1.00 2.39 H new ATOM 0 HD21 LEU A 33 -7.235 -9.461 -7.139 1.00 1.44 H new ATOM 0 HD22 LEU A 33 -8.764 -9.155 -6.280 1.00 1.44 H new ATOM 0 HD23 LEU A 33 -7.914 -7.816 -7.087 1.00 1.44 H new ATOM 502 N TYR A 34 -7.793 -4.618 -2.882 1.00 0.71 N ATOM 503 CA TYR A 34 -8.332 -3.634 -1.961 1.00 0.72 C ATOM 504 C TYR A 34 -7.153 -2.835 -1.440 1.00 0.58 C ATOM 505 O TYR A 34 -6.064 -3.394 -1.317 1.00 0.55 O ATOM 506 CB TYR A 34 -9.050 -4.331 -0.801 1.00 0.86 C ATOM 507 CG TYR A 34 -9.828 -3.411 0.114 1.00 0.88 C ATOM 508 CD1 TYR A 34 -10.864 -2.614 -0.403 1.00 1.58 C ATOM 509 CD2 TYR A 34 -9.558 -3.402 1.495 1.00 2.05 C ATOM 510 CE1 TYR A 34 -11.602 -1.781 0.455 1.00 1.78 C ATOM 511 CE2 TYR A 34 -10.328 -2.605 2.358 1.00 2.06 C ATOM 512 CZ TYR A 34 -11.332 -1.771 1.833 1.00 1.25 C ATOM 513 OH TYR A 34 -12.067 -0.979 2.661 1.00 1.58 O ATOM 0 H TYR A 34 -6.846 -4.920 -2.653 1.00 0.71 H new ATOM 0 HA TYR A 34 -9.056 -2.988 -2.458 1.00 0.72 H new ATOM 0 HB2 TYR A 34 -9.734 -5.075 -1.211 1.00 0.86 H new ATOM 0 HB3 TYR A 34 -8.311 -4.870 -0.207 1.00 0.86 H new ATOM 0 HD1 TYR A 34 -11.092 -2.642 -1.458 1.00 1.58 H new ATOM 0 HD2 TYR A 34 -8.758 -4.009 1.892 1.00 2.05 H new ATOM 0 HE1 TYR A 34 -12.379 -1.147 0.054 1.00 1.78 H new ATOM 0 HE2 TYR A 34 -10.150 -2.632 3.423 1.00 2.06 H new ATOM 0 HH TYR A 34 -11.754 -1.090 3.583 1.00 1.58 H new ATOM 523 N CYS A 35 -7.369 -1.557 -1.138 1.00 0.57 N ATOM 524 CA CYS A 35 -6.365 -0.657 -0.599 1.00 0.52 C ATOM 525 C CYS A 35 -7.008 -0.030 0.628 1.00 0.58 C ATOM 526 O CYS A 35 -8.128 0.464 0.525 1.00 0.98 O ATOM 527 CB CYS A 35 -6.007 0.415 -1.638 1.00 0.76 C ATOM 528 SG CYS A 35 -5.447 -0.332 -3.185 1.00 2.65 S ATOM 0 H CYS A 35 -8.277 -1.110 -1.267 1.00 0.57 H new ATOM 0 HA CYS A 35 -5.439 -1.173 -0.346 1.00 0.52 H new ATOM 0 HB2 CYS A 35 -6.876 1.044 -1.829 1.00 0.76 H new ATOM 0 HB3 CYS A 35 -5.226 1.063 -1.241 1.00 0.76 H new ATOM 0 HG CYS A 35 -6.030 0.256 -4.187 1.00 2.65 H new ATOM 534 N SER A 36 -6.355 -0.104 1.790 1.00 0.48 N ATOM 535 CA SER A 36 -6.863 0.495 3.016 1.00 0.61 C ATOM 536 C SER A 36 -5.686 1.022 3.831 1.00 0.56 C ATOM 537 O SER A 36 -4.944 0.222 4.404 1.00 0.75 O ATOM 538 CB SER A 36 -7.695 -0.537 3.780 1.00 0.88 C ATOM 539 OG SER A 36 -8.325 0.039 4.907 1.00 1.49 O ATOM 0 H SER A 36 -5.461 -0.581 1.902 1.00 0.48 H new ATOM 0 HA SER A 36 -7.519 1.338 2.798 1.00 0.61 H new ATOM 0 HB2 SER A 36 -8.449 -0.961 3.117 1.00 0.88 H new ATOM 0 HB3 SER A 36 -7.054 -1.358 4.100 1.00 0.88 H new ATOM 0 HG SER A 36 -8.850 -0.645 5.373 1.00 1.49 H new ATOM 545 N VAL A 37 -5.483 2.344 3.851 1.00 0.58 N ATOM 546 CA VAL A 37 -4.348 2.977 4.513 1.00 0.62 C ATOM 547 C VAL A 37 -4.805 3.906 5.640 1.00 0.59 C ATOM 548 O VAL A 37 -5.886 4.485 5.569 1.00 0.69 O ATOM 549 CB VAL A 37 -3.413 3.659 3.490 1.00 0.84 C ATOM 550 CG1 VAL A 37 -3.400 2.955 2.130 1.00 1.49 C ATOM 551 CG2 VAL A 37 -3.771 5.116 3.210 1.00 1.63 C ATOM 0 H VAL A 37 -6.113 3.008 3.401 1.00 0.58 H new ATOM 0 HA VAL A 37 -3.752 2.201 4.993 1.00 0.62 H new ATOM 0 HB VAL A 37 -2.437 3.596 3.971 1.00 0.84 H new ATOM 0 HG11 VAL A 37 -2.725 3.481 1.455 1.00 1.49 H new ATOM 0 HG12 VAL A 37 -3.060 1.927 2.256 1.00 1.49 H new ATOM 0 HG13 VAL A 37 -4.406 2.955 1.710 1.00 1.49 H new ATOM 0 HG21 VAL A 37 -3.072 5.529 2.483 1.00 1.63 H new ATOM 0 HG22 VAL A 37 -4.784 5.172 2.812 1.00 1.63 H new ATOM 0 HG23 VAL A 37 -3.713 5.689 4.135 1.00 1.63 H new ATOM 561 N ALA A 38 -3.993 4.042 6.697 1.00 0.61 N ATOM 562 CA ALA A 38 -4.365 4.850 7.855 1.00 0.72 C ATOM 563 C ALA A 38 -3.138 5.402 8.578 1.00 0.80 C ATOM 564 O ALA A 38 -2.445 4.664 9.277 1.00 1.13 O ATOM 565 CB ALA A 38 -5.205 4.010 8.817 1.00 0.76 C ATOM 0 H ALA A 38 -3.076 3.601 6.769 1.00 0.61 H new ATOM 0 HA ALA A 38 -4.948 5.700 7.500 1.00 0.72 H new ATOM 0 HB1 ALA A 38 -5.482 4.614 9.681 1.00 0.76 H new ATOM 0 HB2 ALA A 38 -6.107 3.668 8.309 1.00 0.76 H new ATOM 0 HB3 ALA A 38 -4.626 3.148 9.148 1.00 0.76 H new ATOM 571 N LEU A 39 -2.913 6.715 8.482 1.00 0.73 N ATOM 572 CA LEU A 39 -1.817 7.406 9.162 1.00 0.76 C ATOM 573 C LEU A 39 -1.854 7.278 10.689 1.00 0.73 C ATOM 574 O LEU A 39 -0.845 7.522 11.347 1.00 0.81 O ATOM 575 CB LEU A 39 -1.702 8.865 8.695 1.00 1.00 C ATOM 576 CG LEU A 39 -2.959 9.744 8.827 1.00 0.73 C ATOM 577 CD1 LEU A 39 -3.354 10.054 10.276 1.00 1.47 C ATOM 578 CD2 LEU A 39 -2.665 11.069 8.123 1.00 1.04 C ATOM 0 H LEU A 39 -3.496 7.336 7.921 1.00 0.73 H new ATOM 0 HA LEU A 39 -0.904 6.891 8.864 1.00 0.76 H new ATOM 0 HB2 LEU A 39 -0.898 9.338 9.258 1.00 1.00 H new ATOM 0 HB3 LEU A 39 -1.399 8.862 7.648 1.00 1.00 H new ATOM 0 HG LEU A 39 -3.790 9.193 8.386 1.00 0.73 H new ATOM 0 HD11 LEU A 39 -4.248 10.677 10.284 1.00 1.47 H new ATOM 0 HD12 LEU A 39 -3.556 9.123 10.805 1.00 1.47 H new ATOM 0 HD13 LEU A 39 -2.539 10.583 10.770 1.00 1.47 H new ATOM 0 HD21 LEU A 39 -3.536 11.721 8.196 1.00 1.04 H new ATOM 0 HD22 LEU A 39 -1.810 11.551 8.597 1.00 1.04 H new ATOM 0 HD23 LEU A 39 -2.439 10.881 7.073 1.00 1.04 H new ATOM 590 N ALA A 40 -2.987 6.856 11.259 1.00 0.87 N ATOM 591 CA ALA A 40 -3.085 6.527 12.674 1.00 1.03 C ATOM 592 C ALA A 40 -2.142 5.371 13.027 1.00 1.03 C ATOM 593 O ALA A 40 -1.595 5.331 14.125 1.00 1.26 O ATOM 594 CB ALA A 40 -4.535 6.170 13.013 1.00 1.27 C ATOM 0 H ALA A 40 -3.860 6.735 10.746 1.00 0.87 H new ATOM 0 HA ALA A 40 -2.784 7.392 13.265 1.00 1.03 H new ATOM 0 HB1 ALA A 40 -4.611 5.923 14.072 1.00 1.27 H new ATOM 0 HB2 ALA A 40 -5.180 7.020 12.791 1.00 1.27 H new ATOM 0 HB3 ALA A 40 -4.847 5.312 12.417 1.00 1.27 H new ATOM 600 N THR A 41 -1.978 4.424 12.097 1.00 0.96 N ATOM 601 CA THR A 41 -1.106 3.261 12.238 1.00 1.04 C ATOM 602 C THR A 41 0.029 3.281 11.204 1.00 0.98 C ATOM 603 O THR A 41 0.898 2.411 11.251 1.00 1.31 O ATOM 604 CB THR A 41 -1.959 1.978 12.194 1.00 1.18 C ATOM 605 OG1 THR A 41 -1.172 0.803 12.116 1.00 3.17 O ATOM 606 CG2 THR A 41 -2.980 1.972 11.054 1.00 1.98 C ATOM 0 H THR A 41 -2.464 4.450 11.201 1.00 0.96 H new ATOM 0 HA THR A 41 -0.607 3.289 13.207 1.00 1.04 H new ATOM 0 HB THR A 41 -2.501 1.979 13.140 1.00 1.18 H new ATOM 0 HG1 THR A 41 -0.247 1.043 11.897 1.00 3.17 H new ATOM 0 HG21 THR A 41 -3.548 1.042 11.079 1.00 1.98 H new ATOM 0 HG22 THR A 41 -3.660 2.816 11.170 1.00 1.98 H new ATOM 0 HG23 THR A 41 -2.460 2.054 10.100 1.00 1.98 H new ATOM 614 N ASN A 42 0.016 4.232 10.262 1.00 0.76 N ATOM 615 CA ASN A 42 1.007 4.399 9.201 1.00 0.79 C ATOM 616 C ASN A 42 1.127 3.132 8.372 1.00 0.89 C ATOM 617 O ASN A 42 2.183 2.866 7.807 1.00 1.47 O ATOM 618 CB ASN A 42 2.362 4.852 9.771 1.00 0.93 C ATOM 619 CG ASN A 42 2.146 6.028 10.708 1.00 0.69 C ATOM 620 OD1 ASN A 42 2.389 5.934 11.906 1.00 1.43 O ATOM 621 ND2 ASN A 42 1.582 7.107 10.180 1.00 1.17 N ATOM 0 H ASN A 42 -0.721 4.936 10.220 1.00 0.76 H new ATOM 0 HA ASN A 42 0.666 5.191 8.534 1.00 0.79 H new ATOM 0 HB2 ASN A 42 2.838 4.030 10.305 1.00 0.93 H new ATOM 0 HB3 ASN A 42 3.033 5.137 8.961 1.00 0.93 H new ATOM 0 HD21 ASN A 42 1.335 7.897 10.776 1.00 1.17 H new ATOM 0 HD22 ASN A 42 1.396 7.147 9.178 1.00 1.17 H new ATOM 628 N LYS A 43 0.032 2.375 8.281 1.00 0.71 N ATOM 629 CA LYS A 43 -0.048 1.105 7.598 1.00 0.72 C ATOM 630 C LYS A 43 -0.892 1.334 6.362 1.00 0.54 C ATOM 631 O LYS A 43 -1.839 2.124 6.392 1.00 0.67 O ATOM 632 CB LYS A 43 -0.563 -0.006 8.542 1.00 0.96 C ATOM 633 CG LYS A 43 -1.461 -1.087 7.916 1.00 2.15 C ATOM 634 CD LYS A 43 -2.935 -0.636 7.885 1.00 1.51 C ATOM 635 CE LYS A 43 -3.700 -1.094 9.139 1.00 2.24 C ATOM 636 NZ LYS A 43 -4.284 -2.445 8.998 1.00 3.19 N ATOM 0 H LYS A 43 -0.855 2.652 8.703 1.00 0.71 H new ATOM 0 HA LYS A 43 0.930 0.740 7.285 1.00 0.72 H new ATOM 0 HB2 LYS A 43 0.300 -0.499 8.989 1.00 0.96 H new ATOM 0 HB3 LYS A 43 -1.116 0.467 9.353 1.00 0.96 H new ATOM 0 HG2 LYS A 43 -1.122 -1.303 6.903 1.00 2.15 H new ATOM 0 HG3 LYS A 43 -1.373 -2.012 8.486 1.00 2.15 H new ATOM 0 HD2 LYS A 43 -2.981 0.450 7.808 1.00 1.51 H new ATOM 0 HD3 LYS A 43 -3.420 -1.040 6.996 1.00 1.51 H new ATOM 0 HE2 LYS A 43 -3.024 -1.084 9.994 1.00 2.24 H new ATOM 0 HE3 LYS A 43 -4.496 -0.381 9.353 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 -4.483 -2.837 9.940 1.00 3.19 H new ATOM 0 HZ2 LYS A 43 -5.168 -2.386 8.454 1.00 3.19 H new ATOM 0 HZ3 LYS A 43 -3.612 -3.063 8.500 1.00 3.19 H new ATOM 650 N ALA A 44 -0.524 0.632 5.296 1.00 0.73 N ATOM 651 CA ALA A 44 -1.320 0.443 4.112 1.00 0.68 C ATOM 652 C ALA A 44 -1.497 -1.057 3.947 1.00 0.81 C ATOM 653 O ALA A 44 -0.525 -1.790 3.767 1.00 0.99 O ATOM 654 CB ALA A 44 -0.629 1.105 2.929 1.00 0.79 C ATOM 0 H ALA A 44 0.380 0.162 5.242 1.00 0.73 H new ATOM 0 HA ALA A 44 -2.304 0.908 4.182 1.00 0.68 H new ATOM 0 HB1 ALA A 44 -1.230 0.963 2.031 1.00 0.79 H new ATOM 0 HB2 ALA A 44 -0.515 2.171 3.125 1.00 0.79 H new ATOM 0 HB3 ALA A 44 0.353 0.655 2.783 1.00 0.79 H new ATOM 660 N HIS A 45 -2.743 -1.502 4.085 1.00 0.79 N ATOM 661 CA HIS A 45 -3.169 -2.850 3.827 1.00 0.90 C ATOM 662 C HIS A 45 -3.599 -2.866 2.368 1.00 0.81 C ATOM 663 O HIS A 45 -4.660 -2.336 2.036 1.00 0.77 O ATOM 664 CB HIS A 45 -4.283 -3.205 4.818 1.00 0.98 C ATOM 665 CG HIS A 45 -4.608 -4.669 4.811 1.00 1.18 C ATOM 666 ND1 HIS A 45 -4.403 -5.566 5.833 1.00 1.46 N ATOM 667 CD2 HIS A 45 -5.009 -5.367 3.711 1.00 1.31 C ATOM 668 CE1 HIS A 45 -4.696 -6.787 5.350 1.00 1.75 C ATOM 669 NE2 HIS A 45 -5.070 -6.719 4.060 1.00 1.68 N ATOM 0 H HIS A 45 -3.505 -0.898 4.393 1.00 0.79 H new ATOM 0 HA HIS A 45 -2.396 -3.605 3.971 1.00 0.90 H new ATOM 0 HB2 HIS A 45 -3.981 -2.907 5.822 1.00 0.98 H new ATOM 0 HB3 HIS A 45 -5.179 -2.635 4.573 1.00 0.98 H new ATOM 0 HD1 HIS A 45 -4.088 -5.347 6.778 1.00 1.46 H new ATOM 0 HD2 HIS A 45 -5.239 -4.949 2.742 1.00 1.31 H new ATOM 0 HE1 HIS A 45 -4.638 -7.701 5.923 1.00 1.75 H new ATOM 677 N ILE A 46 -2.761 -3.446 1.507 1.00 0.87 N ATOM 678 CA ILE A 46 -3.113 -3.722 0.132 1.00 0.77 C ATOM 679 C ILE A 46 -3.386 -5.221 0.061 1.00 0.87 C ATOM 680 O ILE A 46 -2.485 -6.038 0.255 1.00 1.41 O ATOM 681 CB ILE A 46 -2.022 -3.277 -0.859 1.00 0.85 C ATOM 682 CG1 ILE A 46 -1.848 -1.753 -0.940 1.00 1.61 C ATOM 683 CG2 ILE A 46 -2.423 -3.715 -2.275 1.00 1.38 C ATOM 684 CD1 ILE A 46 -1.290 -1.120 0.330 1.00 1.66 C ATOM 0 H ILE A 46 -1.815 -3.736 1.756 1.00 0.87 H new ATOM 0 HA ILE A 46 -3.992 -3.150 -0.165 1.00 0.77 H new ATOM 0 HB ILE A 46 -1.097 -3.728 -0.501 1.00 0.85 H new ATOM 0 HG12 ILE A 46 -1.184 -1.518 -1.772 1.00 1.61 H new ATOM 0 HG13 ILE A 46 -2.813 -1.300 -1.165 1.00 1.61 H new ATOM 0 HG21 ILE A 46 -1.655 -3.404 -2.983 1.00 1.38 H new ATOM 0 HG22 ILE A 46 -2.526 -4.800 -2.305 1.00 1.38 H new ATOM 0 HG23 ILE A 46 -3.373 -3.253 -2.543 1.00 1.38 H new ATOM 0 HD11 ILE A 46 -1.198 -0.043 0.190 1.00 1.66 H new ATOM 0 HD12 ILE A 46 -1.964 -1.321 1.163 1.00 1.66 H new ATOM 0 HD13 ILE A 46 -0.309 -1.543 0.547 1.00 1.66 H new ATOM 696 N LYS A 47 -4.629 -5.579 -0.245 1.00 0.62 N ATOM 697 CA LYS A 47 -4.941 -6.919 -0.698 1.00 0.66 C ATOM 698 C LYS A 47 -4.530 -6.963 -2.166 1.00 0.71 C ATOM 699 O LYS A 47 -4.833 -6.023 -2.900 1.00 0.88 O ATOM 700 CB LYS A 47 -6.443 -7.159 -0.566 1.00 0.71 C ATOM 701 CG LYS A 47 -6.887 -7.512 0.860 1.00 0.72 C ATOM 702 CD LYS A 47 -6.856 -9.043 0.999 1.00 1.73 C ATOM 703 CE LYS A 47 -7.473 -9.557 2.306 1.00 2.04 C ATOM 704 NZ LYS A 47 -7.413 -11.035 2.355 1.00 2.98 N ATOM 0 H LYS A 47 -5.434 -4.955 -0.186 1.00 0.62 H new ATOM 0 HA LYS A 47 -4.425 -7.683 -0.116 1.00 0.66 H new ATOM 0 HB2 LYS A 47 -6.975 -6.265 -0.892 1.00 0.71 H new ATOM 0 HB3 LYS A 47 -6.734 -7.966 -1.238 1.00 0.71 H new ATOM 0 HG2 LYS A 47 -6.225 -7.049 1.591 1.00 0.72 H new ATOM 0 HG3 LYS A 47 -7.890 -7.132 1.052 1.00 0.72 H new ATOM 0 HD2 LYS A 47 -7.389 -9.486 0.157 1.00 1.73 H new ATOM 0 HD3 LYS A 47 -5.822 -9.384 0.937 1.00 1.73 H new ATOM 0 HE2 LYS A 47 -6.940 -9.136 3.158 1.00 2.04 H new ATOM 0 HE3 LYS A 47 -8.509 -9.225 2.383 1.00 2.04 H new ATOM 0 HZ1 LYS A 47 -7.834 -11.370 3.245 1.00 2.98 H new ATOM 0 HZ2 LYS A 47 -7.941 -11.431 1.551 1.00 2.98 H new ATOM 0 HZ3 LYS A 47 -6.421 -11.344 2.303 1.00 2.98 H new ATOM 718 N TYR A 48 -3.829 -8.014 -2.592 1.00 0.76 N ATOM 719 CA TYR A 48 -3.261 -8.114 -3.929 1.00 0.79 C ATOM 720 C TYR A 48 -3.166 -9.573 -4.341 1.00 0.81 C ATOM 721 O TYR A 48 -3.206 -10.452 -3.484 1.00 0.86 O ATOM 722 CB TYR A 48 -1.874 -7.465 -3.976 1.00 0.86 C ATOM 723 CG TYR A 48 -0.746 -8.253 -3.327 1.00 0.86 C ATOM 724 CD1 TYR A 48 -0.769 -8.553 -1.953 1.00 1.60 C ATOM 725 CD2 TYR A 48 0.352 -8.667 -4.101 1.00 1.78 C ATOM 726 CE1 TYR A 48 0.247 -9.345 -1.385 1.00 1.68 C ATOM 727 CE2 TYR A 48 1.443 -9.308 -3.495 1.00 1.85 C ATOM 728 CZ TYR A 48 1.373 -9.687 -2.148 1.00 1.07 C ATOM 729 OH TYR A 48 2.422 -10.343 -1.576 1.00 1.25 O ATOM 0 H TYR A 48 -3.639 -8.828 -2.008 1.00 0.76 H new ATOM 0 HA TYR A 48 -3.913 -7.586 -4.625 1.00 0.79 H new ATOM 0 HB2 TYR A 48 -1.613 -7.288 -5.019 1.00 0.86 H new ATOM 0 HB3 TYR A 48 -1.934 -6.490 -3.492 1.00 0.86 H new ATOM 0 HD1 TYR A 48 -1.568 -8.175 -1.332 1.00 1.60 H new ATOM 0 HD2 TYR A 48 0.356 -8.491 -5.167 1.00 1.78 H new ATOM 0 HE1 TYR A 48 0.160 -9.688 -0.365 1.00 1.68 H new ATOM 0 HE2 TYR A 48 2.337 -9.509 -4.067 1.00 1.85 H new ATOM 0 HH TYR A 48 3.116 -10.501 -2.250 1.00 1.25 H new ATOM 739 N ASP A 49 -2.990 -9.814 -5.638 1.00 0.93 N ATOM 740 CA ASP A 49 -2.530 -11.088 -6.152 1.00 1.10 C ATOM 741 C ASP A 49 -1.029 -10.976 -6.465 1.00 1.03 C ATOM 742 O ASP A 49 -0.646 -10.079 -7.220 1.00 0.91 O ATOM 743 CB ASP A 49 -3.315 -11.469 -7.404 1.00 1.25 C ATOM 744 CG ASP A 49 -2.738 -12.770 -7.919 1.00 2.42 C ATOM 745 OD1 ASP A 49 -1.714 -12.685 -8.624 1.00 3.48 O ATOM 746 OD2 ASP A 49 -3.255 -13.821 -7.479 1.00 3.22 O ATOM 0 H ASP A 49 -3.166 -9.119 -6.364 1.00 0.93 H new ATOM 0 HA ASP A 49 -2.690 -11.869 -5.408 1.00 1.10 H new ATOM 0 HB2 ASP A 49 -4.374 -11.583 -7.173 1.00 1.25 H new ATOM 0 HB3 ASP A 49 -3.236 -10.688 -8.160 1.00 1.25 H new ATOM 751 N PRO A 50 -0.182 -11.859 -5.904 1.00 1.20 N ATOM 752 CA PRO A 50 1.264 -11.783 -6.034 1.00 1.24 C ATOM 753 C PRO A 50 1.773 -12.120 -7.437 1.00 1.33 C ATOM 754 O PRO A 50 2.926 -11.816 -7.741 1.00 2.03 O ATOM 755 CB PRO A 50 1.822 -12.748 -4.985 1.00 1.47 C ATOM 756 CG PRO A 50 0.728 -13.806 -4.874 1.00 1.56 C ATOM 757 CD PRO A 50 -0.547 -12.988 -5.064 1.00 1.42 C ATOM 0 HA PRO A 50 1.601 -10.759 -5.873 1.00 1.24 H new ATOM 0 HB2 PRO A 50 2.771 -13.181 -5.300 1.00 1.47 H new ATOM 0 HB3 PRO A 50 1.999 -12.249 -4.032 1.00 1.47 H new ATOM 0 HG2 PRO A 50 0.832 -14.578 -5.637 1.00 1.56 H new ATOM 0 HG3 PRO A 50 0.747 -14.309 -3.907 1.00 1.56 H new ATOM 0 HD2 PRO A 50 -1.327 -13.587 -5.534 1.00 1.42 H new ATOM 0 HD3 PRO A 50 -0.939 -12.649 -4.105 1.00 1.42 H new ATOM 765 N GLU A 51 0.958 -12.764 -8.278 1.00 1.07 N ATOM 766 CA GLU A 51 1.348 -13.133 -9.626 1.00 1.11 C ATOM 767 C GLU A 51 1.060 -11.951 -10.553 1.00 0.93 C ATOM 768 O GLU A 51 1.893 -11.591 -11.381 1.00 1.38 O ATOM 769 CB GLU A 51 0.609 -14.413 -10.049 1.00 1.35 C ATOM 770 CG GLU A 51 0.860 -15.561 -9.055 1.00 2.44 C ATOM 771 CD GLU A 51 0.121 -16.838 -9.440 1.00 2.58 C ATOM 772 OE1 GLU A 51 0.085 -17.132 -10.655 1.00 3.00 O ATOM 773 OE2 GLU A 51 -0.380 -17.503 -8.509 1.00 3.10 O ATOM 0 H GLU A 51 0.007 -13.041 -8.034 1.00 1.07 H new ATOM 0 HA GLU A 51 2.414 -13.354 -9.680 1.00 1.11 H new ATOM 0 HB2 GLU A 51 -0.461 -14.213 -10.114 1.00 1.35 H new ATOM 0 HB3 GLU A 51 0.938 -14.713 -11.044 1.00 1.35 H new ATOM 0 HG2 GLU A 51 1.929 -15.765 -9.003 1.00 2.44 H new ATOM 0 HG3 GLU A 51 0.546 -15.250 -8.059 1.00 2.44 H new ATOM 780 N ILE A 52 -0.115 -11.328 -10.405 1.00 0.71 N ATOM 781 CA ILE A 52 -0.486 -10.172 -11.217 1.00 0.76 C ATOM 782 C ILE A 52 0.336 -8.936 -10.816 1.00 0.68 C ATOM 783 O ILE A 52 0.764 -8.183 -11.689 1.00 0.88 O ATOM 784 CB ILE A 52 -2.004 -9.901 -11.163 1.00 0.97 C ATOM 785 CG1 ILE A 52 -2.814 -11.152 -11.555 1.00 2.35 C ATOM 786 CG2 ILE A 52 -2.363 -8.752 -12.125 1.00 1.70 C ATOM 787 CD1 ILE A 52 -4.326 -10.955 -11.387 1.00 3.41 C ATOM 0 H ILE A 52 -0.824 -11.609 -9.728 1.00 0.71 H new ATOM 0 HA ILE A 52 -0.248 -10.401 -12.256 1.00 0.76 H new ATOM 0 HB ILE A 52 -2.257 -9.630 -10.138 1.00 0.97 H new ATOM 0 HG12 ILE A 52 -2.598 -11.409 -12.592 1.00 2.35 H new ATOM 0 HG13 ILE A 52 -2.491 -11.995 -10.944 1.00 2.35 H new ATOM 0 HG21 ILE A 52 -3.436 -8.564 -12.083 1.00 1.70 H new ATOM 0 HG22 ILE A 52 -1.825 -7.850 -11.832 1.00 1.70 H new ATOM 0 HG23 ILE A 52 -2.082 -9.027 -13.142 1.00 1.70 H new ATOM 0 HD11 ILE A 52 -4.846 -11.868 -11.678 1.00 3.41 H new ATOM 0 HD12 ILE A 52 -4.550 -10.726 -10.345 1.00 3.41 H new ATOM 0 HD13 ILE A 52 -4.658 -10.131 -12.019 1.00 3.41 H new ATOM 799 N ILE A 53 0.523 -8.690 -9.514 1.00 0.55 N ATOM 800 CA ILE A 53 1.250 -7.548 -8.980 1.00 0.58 C ATOM 801 C ILE A 53 2.284 -8.125 -8.021 1.00 0.70 C ATOM 802 O ILE A 53 1.927 -8.768 -7.039 1.00 1.13 O ATOM 803 CB ILE A 53 0.249 -6.594 -8.288 1.00 0.67 C ATOM 804 CG1 ILE A 53 -0.278 -5.532 -9.269 1.00 1.46 C ATOM 805 CG2 ILE A 53 0.782 -5.897 -7.033 1.00 1.07 C ATOM 806 CD1 ILE A 53 0.659 -4.335 -9.452 1.00 1.02 C ATOM 0 H ILE A 53 0.158 -9.304 -8.786 1.00 0.55 H new ATOM 0 HA ILE A 53 1.755 -6.959 -9.745 1.00 0.58 H new ATOM 0 HB ILE A 53 -0.559 -7.248 -7.960 1.00 0.67 H new ATOM 0 HG12 ILE A 53 -0.447 -6.000 -10.239 1.00 1.46 H new ATOM 0 HG13 ILE A 53 -1.245 -5.173 -8.915 1.00 1.46 H new ATOM 0 HG21 ILE A 53 0.008 -5.250 -6.620 1.00 1.07 H new ATOM 0 HG22 ILE A 53 1.062 -6.646 -6.292 1.00 1.07 H new ATOM 0 HG23 ILE A 53 1.655 -5.298 -7.292 1.00 1.07 H new ATOM 0 HD11 ILE A 53 0.217 -3.632 -10.158 1.00 1.02 H new ATOM 0 HD12 ILE A 53 0.809 -3.840 -8.492 1.00 1.02 H new ATOM 0 HD13 ILE A 53 1.619 -4.680 -9.836 1.00 1.02 H new ATOM 818 N GLY A 54 3.569 -7.910 -8.279 1.00 0.96 N ATOM 819 CA GLY A 54 4.585 -8.283 -7.313 1.00 1.13 C ATOM 820 C GLY A 54 4.436 -7.394 -6.075 1.00 0.96 C ATOM 821 O GLY A 54 4.035 -6.236 -6.197 1.00 0.95 O ATOM 0 H GLY A 54 3.924 -7.486 -9.136 1.00 0.96 H new ATOM 0 HA2 GLY A 54 4.479 -9.333 -7.039 1.00 1.13 H new ATOM 0 HA3 GLY A 54 5.579 -8.165 -7.745 1.00 1.13 H new ATOM 825 N PRO A 55 4.795 -7.875 -4.876 1.00 0.94 N ATOM 826 CA PRO A 55 4.775 -7.040 -3.682 1.00 0.91 C ATOM 827 C PRO A 55 5.672 -5.815 -3.892 1.00 0.79 C ATOM 828 O PRO A 55 5.313 -4.684 -3.557 1.00 0.81 O ATOM 829 CB PRO A 55 5.254 -7.951 -2.549 1.00 1.03 C ATOM 830 CG PRO A 55 6.081 -9.031 -3.249 1.00 1.06 C ATOM 831 CD PRO A 55 5.397 -9.171 -4.610 1.00 1.05 C ATOM 0 HA PRO A 55 3.788 -6.641 -3.448 1.00 0.91 H new ATOM 0 HB2 PRO A 55 5.853 -7.401 -1.823 1.00 1.03 H new ATOM 0 HB3 PRO A 55 4.414 -8.384 -2.006 1.00 1.03 H new ATOM 0 HG2 PRO A 55 7.125 -8.735 -3.352 1.00 1.06 H new ATOM 0 HG3 PRO A 55 6.069 -9.969 -2.694 1.00 1.06 H new ATOM 0 HD2 PRO A 55 6.116 -9.437 -5.385 1.00 1.05 H new ATOM 0 HD3 PRO A 55 4.643 -9.958 -4.591 1.00 1.05 H new ATOM 839 N ARG A 56 6.823 -6.060 -4.528 1.00 0.77 N ATOM 840 CA ARG A 56 7.718 -5.047 -5.058 1.00 0.90 C ATOM 841 C ARG A 56 6.970 -3.918 -5.775 1.00 0.76 C ATOM 842 O ARG A 56 7.333 -2.762 -5.612 1.00 0.79 O ATOM 843 CB ARG A 56 8.762 -5.700 -5.978 1.00 1.21 C ATOM 844 CG ARG A 56 8.156 -6.604 -7.069 1.00 3.13 C ATOM 845 CD ARG A 56 9.163 -6.927 -8.174 1.00 4.20 C ATOM 846 NE ARG A 56 10.357 -7.605 -7.648 1.00 4.86 N ATOM 847 CZ ARG A 56 11.426 -7.941 -8.389 1.00 6.30 C ATOM 848 NH1 ARG A 56 11.433 -7.673 -9.700 1.00 7.13 N ATOM 849 NH2 ARG A 56 12.476 -8.541 -7.817 1.00 7.44 N ATOM 0 H ARG A 56 7.162 -7.008 -4.689 1.00 0.77 H new ATOM 0 HA ARG A 56 8.229 -4.583 -4.215 1.00 0.90 H new ATOM 0 HB2 ARG A 56 9.352 -4.917 -6.455 1.00 1.21 H new ATOM 0 HB3 ARG A 56 9.448 -6.290 -5.371 1.00 1.21 H new ATOM 0 HG2 ARG A 56 7.805 -7.532 -6.617 1.00 3.13 H new ATOM 0 HG3 ARG A 56 7.286 -6.112 -7.504 1.00 3.13 H new ATOM 0 HD2 ARG A 56 8.688 -7.559 -8.924 1.00 4.20 H new ATOM 0 HD3 ARG A 56 9.460 -6.006 -8.675 1.00 4.20 H new ATOM 0 HE ARG A 56 10.375 -7.836 -6.655 1.00 4.86 H new ATOM 0 HH11 ARG A 56 10.630 -7.216 -10.131 1.00 7.13 H new ATOM 0 HH12 ARG A 56 12.242 -7.926 -10.268 1.00 7.13 H new ATOM 0 HH21 ARG A 56 12.465 -8.744 -6.817 1.00 7.44 H new ATOM 0 HH22 ARG A 56 13.287 -8.796 -8.380 1.00 7.44 H new ATOM 863 N ASP A 57 5.951 -4.226 -6.579 1.00 0.69 N ATOM 864 CA ASP A 57 5.296 -3.243 -7.426 1.00 0.68 C ATOM 865 C ASP A 57 4.472 -2.285 -6.576 1.00 0.61 C ATOM 866 O ASP A 57 4.509 -1.073 -6.778 1.00 0.67 O ATOM 867 CB ASP A 57 4.471 -3.933 -8.518 1.00 0.77 C ATOM 868 CG ASP A 57 5.314 -4.879 -9.363 1.00 1.24 C ATOM 869 OD1 ASP A 57 6.477 -4.510 -9.649 1.00 2.20 O ATOM 870 OD2 ASP A 57 4.792 -5.972 -9.673 1.00 1.99 O ATOM 0 H ASP A 57 5.561 -5.165 -6.657 1.00 0.69 H new ATOM 0 HA ASP A 57 6.050 -2.647 -7.940 1.00 0.68 H new ATOM 0 HB2 ASP A 57 3.655 -4.489 -8.058 1.00 0.77 H new ATOM 0 HB3 ASP A 57 4.019 -3.178 -9.162 1.00 0.77 H new ATOM 875 N ILE A 58 3.745 -2.815 -5.592 1.00 0.53 N ATOM 876 CA ILE A 58 3.030 -1.984 -4.631 1.00 0.50 C ATOM 877 C ILE A 58 4.026 -1.062 -3.927 1.00 0.49 C ATOM 878 O ILE A 58 3.802 0.148 -3.852 1.00 0.48 O ATOM 879 CB ILE A 58 2.247 -2.869 -3.651 1.00 0.52 C ATOM 880 CG1 ILE A 58 1.072 -3.525 -4.388 1.00 0.53 C ATOM 881 CG2 ILE A 58 1.718 -2.060 -2.458 1.00 0.61 C ATOM 882 CD1 ILE A 58 0.697 -4.862 -3.748 1.00 0.63 C ATOM 0 H ILE A 58 3.637 -3.818 -5.442 1.00 0.53 H new ATOM 0 HA ILE A 58 2.299 -1.355 -5.140 1.00 0.50 H new ATOM 0 HB ILE A 58 2.924 -3.631 -3.266 1.00 0.52 H new ATOM 0 HG12 ILE A 58 0.211 -2.857 -4.373 1.00 0.53 H new ATOM 0 HG13 ILE A 58 1.336 -3.681 -5.434 1.00 0.53 H new ATOM 0 HG21 ILE A 58 1.169 -2.720 -1.786 1.00 0.61 H new ATOM 0 HG22 ILE A 58 2.555 -1.611 -1.923 1.00 0.61 H new ATOM 0 HG23 ILE A 58 1.054 -1.274 -2.817 1.00 0.61 H new ATOM 0 HD11 ILE A 58 -0.138 -5.304 -4.291 1.00 0.63 H new ATOM 0 HD12 ILE A 58 1.552 -5.537 -3.787 1.00 0.63 H new ATOM 0 HD13 ILE A 58 0.409 -4.700 -2.709 1.00 0.63 H new ATOM 894 N ILE A 59 5.140 -1.623 -3.445 1.00 0.55 N ATOM 895 CA ILE A 59 6.198 -0.840 -2.831 1.00 0.64 C ATOM 896 C ILE A 59 6.652 0.268 -3.793 1.00 0.69 C ATOM 897 O ILE A 59 6.607 1.439 -3.430 1.00 0.72 O ATOM 898 CB ILE A 59 7.319 -1.783 -2.363 1.00 0.79 C ATOM 899 CG1 ILE A 59 6.814 -2.616 -1.170 1.00 0.84 C ATOM 900 CG2 ILE A 59 8.572 -0.995 -1.973 1.00 0.95 C ATOM 901 CD1 ILE A 59 7.616 -3.904 -0.981 1.00 1.46 C ATOM 0 H ILE A 59 5.326 -2.626 -3.473 1.00 0.55 H new ATOM 0 HA ILE A 59 5.843 -0.324 -1.939 1.00 0.64 H new ATOM 0 HB ILE A 59 7.589 -2.448 -3.184 1.00 0.79 H new ATOM 0 HG12 ILE A 59 6.873 -2.017 -0.261 1.00 0.84 H new ATOM 0 HG13 ILE A 59 5.763 -2.864 -1.321 1.00 0.84 H new ATOM 0 HG21 ILE A 59 9.349 -1.686 -1.646 1.00 0.95 H new ATOM 0 HG22 ILE A 59 8.928 -0.429 -2.834 1.00 0.95 H new ATOM 0 HG23 ILE A 59 8.332 -0.308 -1.161 1.00 0.95 H new ATOM 0 HD11 ILE A 59 7.222 -4.456 -0.128 1.00 1.46 H new ATOM 0 HD12 ILE A 59 7.536 -4.517 -1.879 1.00 1.46 H new ATOM 0 HD13 ILE A 59 8.663 -3.658 -0.802 1.00 1.46 H new ATOM 913 N HIS A 60 7.014 -0.071 -5.034 1.00 0.78 N ATOM 914 CA HIS A 60 7.380 0.909 -6.052 1.00 0.92 C ATOM 915 C HIS A 60 6.309 1.999 -6.154 1.00 0.84 C ATOM 916 O HIS A 60 6.632 3.183 -6.202 1.00 0.90 O ATOM 917 CB HIS A 60 7.574 0.252 -7.429 1.00 1.14 C ATOM 918 CG HIS A 60 8.576 -0.875 -7.514 1.00 1.26 C ATOM 919 ND1 HIS A 60 8.516 -1.935 -8.395 1.00 2.45 N ATOM 920 CD2 HIS A 60 9.723 -1.020 -6.777 1.00 1.79 C ATOM 921 CE1 HIS A 60 9.603 -2.693 -8.189 1.00 3.14 C ATOM 922 NE2 HIS A 60 10.370 -2.180 -7.215 1.00 2.88 N ATOM 0 H HIS A 60 7.060 -1.037 -5.358 1.00 0.78 H new ATOM 0 HA HIS A 60 8.327 1.354 -5.748 1.00 0.92 H new ATOM 0 HB2 HIS A 60 6.608 -0.127 -7.763 1.00 1.14 H new ATOM 0 HB3 HIS A 60 7.874 1.026 -8.135 1.00 1.14 H new ATOM 0 HD2 HIS A 60 10.066 -0.356 -5.997 1.00 1.79 H new ATOM 0 HE1 HIS A 60 9.831 -3.597 -8.735 1.00 3.14 H new ATOM 0 HE2 HIS A 60 11.249 -2.560 -6.864 1.00 2.88 H new ATOM 930 N THR A 61 5.032 1.603 -6.186 1.00 0.77 N ATOM 931 CA THR A 61 3.933 2.541 -6.359 1.00 0.85 C ATOM 932 C THR A 61 3.946 3.549 -5.213 1.00 0.85 C ATOM 933 O THR A 61 3.953 4.752 -5.456 1.00 1.00 O ATOM 934 CB THR A 61 2.590 1.799 -6.466 1.00 0.83 C ATOM 935 OG1 THR A 61 2.654 0.827 -7.489 1.00 0.98 O ATOM 936 CG2 THR A 61 1.445 2.759 -6.804 1.00 1.06 C ATOM 0 H THR A 61 4.739 0.630 -6.093 1.00 0.77 H new ATOM 0 HA THR A 61 4.061 3.086 -7.294 1.00 0.85 H new ATOM 0 HB THR A 61 2.401 1.334 -5.499 1.00 0.83 H new ATOM 0 HG1 THR A 61 3.254 0.102 -7.214 1.00 0.98 H new ATOM 0 HG21 THR A 61 0.511 2.201 -6.872 1.00 1.06 H new ATOM 0 HG22 THR A 61 1.361 3.514 -6.023 1.00 1.06 H new ATOM 0 HG23 THR A 61 1.648 3.245 -7.758 1.00 1.06 H new ATOM 944 N ILE A 62 3.979 3.057 -3.971 1.00 0.70 N ATOM 945 CA ILE A 62 4.094 3.888 -2.778 1.00 0.69 C ATOM 946 C ILE A 62 5.303 4.817 -2.901 1.00 0.83 C ATOM 947 O ILE A 62 5.171 6.042 -2.879 1.00 1.00 O ATOM 948 CB ILE A 62 4.189 2.962 -1.547 1.00 0.52 C ATOM 949 CG1 ILE A 62 2.781 2.509 -1.135 1.00 0.46 C ATOM 950 CG2 ILE A 62 4.840 3.628 -0.324 1.00 0.63 C ATOM 951 CD1 ILE A 62 2.796 1.106 -0.527 1.00 1.23 C ATOM 0 H ILE A 62 3.926 2.059 -3.768 1.00 0.70 H new ATOM 0 HA ILE A 62 3.217 4.526 -2.664 1.00 0.69 H new ATOM 0 HB ILE A 62 4.818 2.125 -1.849 1.00 0.52 H new ATOM 0 HG12 ILE A 62 2.368 3.214 -0.414 1.00 0.46 H new ATOM 0 HG13 ILE A 62 2.125 2.522 -2.005 1.00 0.46 H new ATOM 0 HG21 ILE A 62 4.873 2.918 0.502 1.00 0.63 H new ATOM 0 HG22 ILE A 62 5.854 3.939 -0.576 1.00 0.63 H new ATOM 0 HG23 ILE A 62 4.255 4.500 -0.030 1.00 0.63 H new ATOM 0 HD11 ILE A 62 1.782 0.820 -0.248 1.00 1.23 H new ATOM 0 HD12 ILE A 62 3.185 0.397 -1.258 1.00 1.23 H new ATOM 0 HD13 ILE A 62 3.432 1.100 0.358 1.00 1.23 H new ATOM 963 N GLU A 63 6.491 4.228 -3.002 1.00 0.76 N ATOM 964 CA GLU A 63 7.737 4.957 -2.868 1.00 0.79 C ATOM 965 C GLU A 63 7.928 5.954 -4.014 1.00 0.67 C ATOM 966 O GLU A 63 8.575 6.982 -3.836 1.00 0.72 O ATOM 967 CB GLU A 63 8.887 3.956 -2.697 1.00 0.87 C ATOM 968 CG GLU A 63 8.645 3.102 -1.438 1.00 1.45 C ATOM 969 CD GLU A 63 9.829 2.220 -1.069 1.00 1.79 C ATOM 970 OE1 GLU A 63 10.564 1.823 -1.998 1.00 1.61 O ATOM 971 OE2 GLU A 63 9.952 1.934 0.143 1.00 3.22 O ATOM 0 H GLU A 63 6.611 3.231 -3.179 1.00 0.76 H new ATOM 0 HA GLU A 63 7.719 5.577 -1.971 1.00 0.79 H new ATOM 0 HB2 GLU A 63 8.958 3.315 -3.576 1.00 0.87 H new ATOM 0 HB3 GLU A 63 9.835 4.487 -2.612 1.00 0.87 H new ATOM 0 HG2 GLU A 63 8.417 3.760 -0.600 1.00 1.45 H new ATOM 0 HG3 GLU A 63 7.769 2.473 -1.597 1.00 1.45 H new ATOM 978 N SER A 64 7.305 5.697 -5.169 1.00 0.77 N ATOM 979 CA SER A 64 7.327 6.612 -6.299 1.00 0.79 C ATOM 980 C SER A 64 6.650 7.952 -5.994 1.00 0.68 C ATOM 981 O SER A 64 6.828 8.878 -6.785 1.00 0.91 O ATOM 982 CB SER A 64 6.691 5.961 -7.536 1.00 0.99 C ATOM 983 OG SER A 64 6.839 6.802 -8.667 1.00 1.58 O ATOM 0 H SER A 64 6.772 4.844 -5.340 1.00 0.77 H new ATOM 0 HA SER A 64 8.376 6.827 -6.504 1.00 0.79 H new ATOM 0 HB2 SER A 64 7.160 4.996 -7.729 1.00 0.99 H new ATOM 0 HB3 SER A 64 5.634 5.771 -7.352 1.00 0.99 H new ATOM 0 HG SER A 64 7.037 7.715 -8.372 1.00 1.58 H new ATOM 989 N LEU A 65 5.851 8.073 -4.923 1.00 0.71 N ATOM 990 CA LEU A 65 5.352 9.371 -4.498 1.00 0.90 C ATOM 991 C LEU A 65 6.443 10.072 -3.678 1.00 0.93 C ATOM 992 O LEU A 65 7.313 10.726 -4.247 1.00 1.30 O ATOM 993 CB LEU A 65 4.039 9.207 -3.719 1.00 1.19 C ATOM 994 CG LEU A 65 2.782 8.904 -4.552 1.00 1.38 C ATOM 995 CD1 LEU A 65 2.496 9.969 -5.618 1.00 2.91 C ATOM 996 CD2 LEU A 65 2.783 7.511 -5.178 1.00 1.44 C ATOM 0 H LEU A 65 5.544 7.290 -4.346 1.00 0.71 H new ATOM 0 HA LEU A 65 5.123 9.996 -5.361 1.00 0.90 H new ATOM 0 HB2 LEU A 65 4.170 8.404 -2.994 1.00 1.19 H new ATOM 0 HB3 LEU A 65 3.861 10.121 -3.153 1.00 1.19 H new ATOM 0 HG LEU A 65 1.969 8.931 -3.827 1.00 1.38 H new ATOM 0 HD11 LEU A 65 1.597 9.698 -6.171 1.00 2.91 H new ATOM 0 HD12 LEU A 65 2.348 10.935 -5.136 1.00 2.91 H new ATOM 0 HD13 LEU A 65 3.340 10.032 -6.305 1.00 2.91 H new ATOM 0 HD21 LEU A 65 1.866 7.369 -5.750 1.00 1.44 H new ATOM 0 HD22 LEU A 65 3.643 7.410 -5.840 1.00 1.44 H new ATOM 0 HD23 LEU A 65 2.840 6.759 -4.391 1.00 1.44 H new ATOM 1008 N GLY A 66 6.386 9.983 -2.346 1.00 0.94 N ATOM 1009 CA GLY A 66 7.391 10.569 -1.469 1.00 0.97 C ATOM 1010 C GLY A 66 7.371 9.863 -0.120 1.00 0.75 C ATOM 1011 O GLY A 66 7.256 10.514 0.915 1.00 0.90 O ATOM 0 H GLY A 66 5.638 9.500 -1.849 1.00 0.94 H new ATOM 0 HA2 GLY A 66 8.379 10.480 -1.922 1.00 0.97 H new ATOM 0 HA3 GLY A 66 7.195 11.633 -1.336 1.00 0.97 H new ATOM 1015 N PHE A 67 7.428 8.530 -0.144 1.00 0.71 N ATOM 1016 CA PHE A 67 7.229 7.678 1.020 1.00 0.60 C ATOM 1017 C PHE A 67 8.295 6.587 1.024 1.00 0.81 C ATOM 1018 O PHE A 67 9.047 6.469 0.058 1.00 1.19 O ATOM 1019 CB PHE A 67 5.828 7.053 0.950 1.00 0.65 C ATOM 1020 CG PHE A 67 4.691 8.039 0.752 1.00 0.55 C ATOM 1021 CD1 PHE A 67 4.589 9.161 1.591 1.00 2.13 C ATOM 1022 CD2 PHE A 67 3.779 7.882 -0.309 1.00 1.94 C ATOM 1023 CE1 PHE A 67 3.627 10.150 1.339 1.00 2.18 C ATOM 1024 CE2 PHE A 67 2.810 8.870 -0.558 1.00 1.92 C ATOM 1025 CZ PHE A 67 2.733 10.004 0.267 1.00 0.64 C ATOM 0 H PHE A 67 7.619 8.004 -0.997 1.00 0.71 H new ATOM 0 HA PHE A 67 7.313 8.262 1.936 1.00 0.60 H new ATOM 0 HB2 PHE A 67 5.809 6.332 0.133 1.00 0.65 H new ATOM 0 HB3 PHE A 67 5.649 6.496 1.870 1.00 0.65 H new ATOM 0 HD1 PHE A 67 5.255 9.263 2.435 1.00 2.13 H new ATOM 0 HD2 PHE A 67 3.824 7.001 -0.933 1.00 1.94 H new ATOM 0 HE1 PHE A 67 3.574 11.025 1.970 1.00 2.18 H new ATOM 0 HE2 PHE A 67 2.124 8.757 -1.385 1.00 1.92 H new ATOM 0 HZ PHE A 67 1.988 10.762 0.077 1.00 0.64 H new ATOM 1035 N GLU A 68 8.322 5.775 2.082 1.00 0.79 N ATOM 1036 CA GLU A 68 9.190 4.608 2.177 1.00 1.08 C ATOM 1037 C GLU A 68 8.386 3.499 2.855 1.00 1.04 C ATOM 1038 O GLU A 68 7.631 3.789 3.786 1.00 1.32 O ATOM 1039 CB GLU A 68 10.450 4.903 2.993 1.00 1.65 C ATOM 1040 CG GLU A 68 11.168 6.231 2.727 1.00 2.69 C ATOM 1041 CD GLU A 68 12.360 6.409 3.664 1.00 3.45 C ATOM 1042 OE1 GLU A 68 12.465 5.599 4.617 1.00 3.27 O ATOM 1043 OE2 GLU A 68 13.140 7.351 3.426 1.00 4.87 O ATOM 0 H GLU A 68 7.734 5.914 2.904 1.00 0.79 H new ATOM 0 HA GLU A 68 9.516 4.315 1.179 1.00 1.08 H new ATOM 0 HB2 GLU A 68 10.183 4.870 4.049 1.00 1.65 H new ATOM 0 HB3 GLU A 68 11.161 4.095 2.819 1.00 1.65 H new ATOM 0 HG2 GLU A 68 11.507 6.263 1.692 1.00 2.69 H new ATOM 0 HG3 GLU A 68 10.470 7.058 2.860 1.00 2.69 H new ATOM 1050 N ALA A 69 8.528 2.248 2.414 1.00 1.03 N ATOM 1051 CA ALA A 69 7.706 1.144 2.888 1.00 0.99 C ATOM 1052 C ALA A 69 8.505 0.122 3.701 1.00 0.95 C ATOM 1053 O ALA A 69 9.737 0.071 3.640 1.00 1.04 O ATOM 1054 CB ALA A 69 7.031 0.475 1.691 1.00 1.16 C ATOM 0 H ALA A 69 9.220 1.976 1.716 1.00 1.03 H new ATOM 0 HA ALA A 69 6.952 1.549 3.563 1.00 0.99 H new ATOM 0 HB1 ALA A 69 6.413 -0.353 2.038 1.00 1.16 H new ATOM 0 HB2 ALA A 69 6.406 1.202 1.173 1.00 1.16 H new ATOM 0 HB3 ALA A 69 7.792 0.099 1.008 1.00 1.16 H new ATOM 1060 N SER A 70 7.804 -0.674 4.512 1.00 0.93 N ATOM 1061 CA SER A 70 8.350 -1.811 5.248 1.00 0.96 C ATOM 1062 C SER A 70 7.205 -2.774 5.557 1.00 0.91 C ATOM 1063 O SER A 70 6.167 -2.314 6.012 1.00 1.01 O ATOM 1064 CB SER A 70 9.012 -1.331 6.550 1.00 1.03 C ATOM 1065 OG SER A 70 8.428 -0.114 7.002 1.00 1.91 O ATOM 0 H SER A 70 6.807 -0.538 4.678 1.00 0.93 H new ATOM 0 HA SER A 70 9.109 -2.316 4.651 1.00 0.96 H new ATOM 0 HB2 SER A 70 8.907 -2.096 7.319 1.00 1.03 H new ATOM 0 HB3 SER A 70 10.080 -1.187 6.387 1.00 1.03 H new ATOM 0 HG SER A 70 7.453 -0.171 6.926 1.00 1.91 H new ATOM 1071 N LEU A 71 7.366 -4.083 5.342 1.00 0.92 N ATOM 1072 CA LEU A 71 6.363 -5.070 5.748 1.00 0.86 C ATOM 1073 C LEU A 71 6.030 -4.905 7.236 1.00 0.95 C ATOM 1074 O LEU A 71 6.941 -4.638 8.020 1.00 1.59 O ATOM 1075 CB LEU A 71 6.887 -6.490 5.485 1.00 1.14 C ATOM 1076 CG LEU A 71 7.201 -6.787 4.008 1.00 1.47 C ATOM 1077 CD1 LEU A 71 7.847 -8.172 3.902 1.00 2.08 C ATOM 1078 CD2 LEU A 71 5.940 -6.755 3.136 1.00 2.45 C ATOM 0 H LEU A 71 8.186 -4.484 4.887 1.00 0.92 H new ATOM 0 HA LEU A 71 5.457 -4.910 5.163 1.00 0.86 H new ATOM 0 HB2 LEU A 71 7.790 -6.646 6.075 1.00 1.14 H new ATOM 0 HB3 LEU A 71 6.148 -7.209 5.838 1.00 1.14 H new ATOM 0 HG LEU A 71 7.879 -6.013 3.647 1.00 1.47 H new ATOM 0 HD11 LEU A 71 8.072 -8.389 2.858 1.00 2.08 H new ATOM 0 HD12 LEU A 71 8.769 -8.189 4.483 1.00 2.08 H new ATOM 0 HD13 LEU A 71 7.160 -8.924 4.289 1.00 2.08 H new ATOM 0 HD21 LEU A 71 6.208 -6.970 2.101 1.00 2.45 H new ATOM 0 HD22 LEU A 71 5.233 -7.505 3.491 1.00 2.45 H new ATOM 0 HD23 LEU A 71 5.482 -5.768 3.195 1.00 2.45 H new