USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 725 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 82 HIS :FLIP no HD1:sc= -1.12 F(o=-5.4!,f=-4.5) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -3.31! K(o=-4.5!,f=-6.4) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.0828 X(o=-4.5,f=-4.9) USER MOD Set 2.1: A 45 THR OG1 : rot -110:sc= 0.943 USER MOD Set 2.2: A 46 HIS : no HE2:sc= -0.194 X(o=0.75,f=1.2) USER MOD Set 3.1: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 42 SER OG : rot 73:sc= 0.375 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 148:sc= -0.233 (180deg=-0.904) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -2.53! C(o=-2.5!,f=-7.4!) USER MOD Single : A 23 THR OG1 : rot -29:sc= -1.12 USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0258) USER MOD Single : A 30 GLN : amide:sc= -2.15! C(o=-2.2!,f=-4.9!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -38:sc= 0.713 USER MOD Single : A 40 THR OG1 : rot 13:sc= 0.961 USER MOD Single : A 48 SER OG : rot 180:sc= 0.275 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0.0219 USER MOD Single : A 58 THR OG1 : rot -132:sc= -3.23! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.63 F(o=-3,f=-1.6) USER MOD Single : A 67 GLN :FLIP amide:sc= -3.78! C(o=-6!,f=-3.8!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -68:sc= 1.52 USER MOD Single : A 73 ASN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 75 SER OG : rot 180:sc= -0.232 USER MOD Single : A 76 SER OG : rot 180:sc= 0.00241 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.00092 USER MOD Single : A 84 THR OG1 : rot -150:sc= -1.13! USER MOD Single : A 86 HIS : no HD1:sc= -0.523 X(o=-0.52,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.404 5.001 -7.092 1.00 0.30 N ATOM 60 CA LEU A 6 -11.415 4.289 -7.875 1.00 0.23 C ATOM 61 C LEU A 6 -11.067 2.948 -7.235 1.00 0.22 C ATOM 62 O LEU A 6 -11.266 1.889 -7.831 1.00 0.31 O ATOM 63 CB LEU A 6 -10.162 5.154 -7.990 1.00 0.21 C ATOM 64 CG LEU A 6 -8.894 4.439 -8.454 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.096 3.800 -9.818 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.737 5.419 -8.492 1.00 0.29 C ATOM 0 HA LEU A 6 -11.824 4.088 -8.865 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.370 5.969 -8.683 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.966 5.605 -7.017 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.665 3.644 -7.745 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.178 3.298 -10.124 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -9.906 3.073 -9.763 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.349 4.570 -10.547 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.835 4.904 -8.823 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.968 6.228 -9.185 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.575 5.830 -7.495 1.00 0.29 H new ATOM 78 N LEU A 7 -10.557 2.999 -6.018 1.00 0.16 N ATOM 79 CA LEU A 7 -10.187 1.796 -5.302 1.00 0.15 C ATOM 80 C LEU A 7 -11.360 1.260 -4.508 1.00 0.20 C ATOM 81 O LEU A 7 -11.520 0.065 -4.355 1.00 0.22 O ATOM 82 CB LEU A 7 -9.028 2.085 -4.363 1.00 0.14 C ATOM 83 CG LEU A 7 -7.837 1.142 -4.514 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.219 -0.232 -3.998 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.397 1.060 -5.969 1.00 0.19 C ATOM 0 H LEU A 7 -10.390 3.865 -5.505 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.886 1.044 -6.032 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.689 3.107 -4.530 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.388 2.032 -3.336 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.000 1.527 -3.932 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.371 -0.909 -4.104 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.498 -0.161 -2.947 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.063 -0.615 -4.572 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.547 0.383 -6.054 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.221 0.687 -6.578 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.108 2.051 -6.318 1.00 0.19 H new ATOM 97 N THR A 8 -12.180 2.156 -4.024 1.00 0.24 N ATOM 98 CA THR A 8 -13.317 1.803 -3.184 1.00 0.31 C ATOM 99 C THR A 8 -14.259 0.824 -3.894 1.00 0.35 C ATOM 100 O THR A 8 -14.845 -0.056 -3.262 1.00 0.38 O ATOM 101 CB THR A 8 -14.064 3.078 -2.763 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.264 3.814 -1.829 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.425 2.776 -2.153 1.00 0.45 C ATOM 0 H THR A 8 -12.086 3.157 -4.196 1.00 0.24 H new ATOM 0 HA THR A 8 -12.944 1.298 -2.293 1.00 0.31 H new ATOM 0 HB THR A 8 -14.237 3.672 -3.661 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.739 4.628 -1.562 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.913 3.709 -1.872 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.041 2.249 -2.881 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.297 2.153 -1.268 1.00 0.45 H new ATOM 111 N SER A 9 -14.359 0.949 -5.212 1.00 0.36 N ATOM 112 CA SER A 9 -15.157 0.028 -6.007 1.00 0.42 C ATOM 113 C SER A 9 -14.521 -1.366 -6.011 1.00 0.39 C ATOM 114 O SER A 9 -15.209 -2.377 -6.149 1.00 0.43 O ATOM 115 CB SER A 9 -15.309 0.566 -7.429 1.00 0.49 C ATOM 116 OG SER A 9 -16.230 1.645 -7.469 1.00 1.16 O ATOM 0 H SER A 9 -13.896 1.680 -5.752 1.00 0.36 H new ATOM 0 HA SER A 9 -16.149 -0.058 -5.563 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.340 0.897 -7.802 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.649 -0.232 -8.089 1.00 0.49 H new ATOM 0 HG SER A 9 -16.309 1.974 -8.389 1.00 1.16 H new ATOM 122 N LYS A 10 -13.204 -1.403 -5.833 1.00 0.33 N ATOM 123 CA LYS A 10 -12.469 -2.649 -5.687 1.00 0.31 C ATOM 124 C LYS A 10 -12.912 -3.330 -4.396 1.00 0.28 C ATOM 125 O LYS A 10 -13.459 -4.429 -4.419 1.00 0.29 O ATOM 126 CB LYS A 10 -10.957 -2.348 -5.623 1.00 0.27 C ATOM 127 CG LYS A 10 -10.011 -3.483 -6.003 1.00 0.34 C ATOM 128 CD LYS A 10 -10.459 -4.815 -5.482 1.00 0.75 C ATOM 129 CE LYS A 10 -11.095 -5.670 -6.570 1.00 0.63 C ATOM 130 NZ LYS A 10 -10.169 -5.910 -7.710 1.00 0.77 N ATOM 0 H LYS A 10 -12.619 -0.569 -5.786 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.667 -3.302 -6.537 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.752 -1.501 -6.278 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.717 -2.031 -4.608 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.929 -3.532 -7.089 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -9.015 -3.264 -5.617 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -9.605 -5.344 -5.058 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -11.175 -4.666 -4.674 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -11.401 -6.626 -6.146 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -11.997 -5.179 -6.934 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -10.363 -6.844 -8.124 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -10.310 -5.175 -8.433 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -9.186 -5.878 -7.372 1.00 0.77 H new ATOM 144 N LEU A 11 -12.688 -2.643 -3.281 1.00 0.24 N ATOM 145 CA LEU A 11 -12.975 -3.191 -1.950 1.00 0.23 C ATOM 146 C LEU A 11 -14.435 -3.570 -1.795 1.00 0.27 C ATOM 147 O LEU A 11 -14.770 -4.459 -1.012 1.00 0.28 O ATOM 148 CB LEU A 11 -12.596 -2.209 -0.837 1.00 0.21 C ATOM 149 CG LEU A 11 -11.128 -1.791 -0.796 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.252 -2.931 -1.275 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.898 -0.547 -1.633 1.00 0.19 C ATOM 0 H LEU A 11 -12.305 -1.698 -3.268 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.364 -4.089 -1.858 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.207 -1.313 -0.944 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.854 -2.658 0.122 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.861 -1.554 0.234 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.206 -2.625 -1.243 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.397 -3.797 -0.629 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.522 -3.192 -2.298 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.845 -0.268 -1.589 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.177 -0.748 -2.667 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.506 0.270 -1.245 1.00 0.19 H new ATOM 163 N ALA A 12 -15.297 -2.893 -2.532 1.00 0.30 N ATOM 164 CA ALA A 12 -16.722 -3.201 -2.530 1.00 0.35 C ATOM 165 C ALA A 12 -16.964 -4.649 -2.946 1.00 0.36 C ATOM 166 O ALA A 12 -17.952 -5.268 -2.554 1.00 0.40 O ATOM 167 CB ALA A 12 -17.458 -2.259 -3.467 1.00 0.38 C ATOM 0 H ALA A 12 -15.036 -2.120 -3.145 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.102 -3.067 -1.517 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.522 -2.496 -3.459 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.313 -1.230 -3.137 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.068 -2.374 -4.478 1.00 0.38 H new ATOM 173 N GLY A 13 -16.047 -5.181 -3.741 1.00 0.35 N ATOM 174 CA GLY A 13 -16.154 -6.549 -4.193 1.00 0.37 C ATOM 175 C GLY A 13 -15.551 -7.538 -3.211 1.00 0.34 C ATOM 176 O GLY A 13 -15.745 -8.744 -3.341 1.00 0.38 O ATOM 0 H GLY A 13 -15.225 -4.683 -4.082 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.204 -6.794 -4.351 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.655 -6.649 -5.157 1.00 0.37 H new ATOM 180 N LEU A 14 -14.824 -7.032 -2.221 1.00 0.29 N ATOM 181 CA LEU A 14 -14.141 -7.879 -1.262 1.00 0.26 C ATOM 182 C LEU A 14 -14.789 -7.859 0.089 1.00 0.26 C ATOM 183 O LEU A 14 -15.748 -7.135 0.353 1.00 0.29 O ATOM 184 CB LEU A 14 -12.710 -7.420 -1.052 1.00 0.23 C ATOM 185 CG LEU A 14 -11.756 -7.633 -2.205 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.200 -8.797 -3.071 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.634 -6.356 -2.980 1.00 0.24 C ATOM 0 H LEU A 14 -14.695 -6.032 -2.065 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.185 -8.883 -1.685 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.725 -6.356 -0.814 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.311 -7.937 -0.179 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.769 -7.897 -1.824 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.496 -8.928 -3.893 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.230 -9.706 -2.471 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.193 -8.594 -3.472 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -10.947 -6.501 -3.814 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.613 -6.067 -3.362 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.253 -5.570 -2.328 1.00 0.24 H new ATOM 199 N THR A 15 -14.231 -8.685 0.934 1.00 0.25 N ATOM 200 CA THR A 15 -14.448 -8.624 2.351 1.00 0.26 C ATOM 201 C THR A 15 -13.216 -7.972 2.935 1.00 0.24 C ATOM 202 O THR A 15 -12.219 -7.868 2.224 1.00 0.21 O ATOM 203 CB THR A 15 -14.620 -10.039 2.919 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.378 -10.755 2.817 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.685 -10.782 2.132 1.00 0.31 C ATOM 0 H THR A 15 -13.600 -9.434 0.648 1.00 0.25 H new ATOM 0 HA THR A 15 -15.349 -8.061 2.595 1.00 0.26 H new ATOM 0 HB THR A 15 -14.920 -9.968 3.965 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.490 -11.658 3.182 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.804 -11.786 2.539 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.632 -10.247 2.205 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.385 -10.847 1.086 1.00 0.31 H new ATOM 213 N ALA A 16 -13.253 -7.545 4.188 1.00 0.26 N ATOM 214 CA ALA A 16 -12.113 -6.845 4.780 1.00 0.26 C ATOM 215 C ALA A 16 -10.800 -7.573 4.496 1.00 0.23 C ATOM 216 O ALA A 16 -9.808 -6.948 4.145 1.00 0.23 O ATOM 217 CB ALA A 16 -12.314 -6.679 6.278 1.00 0.31 C ATOM 0 H ALA A 16 -14.050 -7.667 4.813 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.052 -5.859 4.320 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.458 -6.157 6.704 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.220 -6.101 6.462 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.409 -7.660 6.743 1.00 0.31 H new ATOM 223 N THR A 17 -10.824 -8.898 4.597 1.00 0.24 N ATOM 224 CA THR A 17 -9.645 -9.715 4.359 1.00 0.24 C ATOM 225 C THR A 17 -9.180 -9.635 2.903 1.00 0.22 C ATOM 226 O THR A 17 -7.989 -9.498 2.632 1.00 0.28 O ATOM 227 CB THR A 17 -9.912 -11.185 4.729 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.348 -11.276 6.093 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.661 -12.020 4.535 1.00 0.30 C ATOM 0 H THR A 17 -11.658 -9.431 4.845 1.00 0.24 H new ATOM 0 HA THR A 17 -8.854 -9.319 4.995 1.00 0.24 H new ATOM 0 HB THR A 17 -10.694 -11.569 4.074 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.517 -12.214 6.320 1.00 0.34 H new ATOM 0 HG21 THR A 17 -8.870 -13.056 4.802 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.348 -11.970 3.492 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.864 -11.635 5.172 1.00 0.30 H new ATOM 237 N GLU A 18 -10.110 -9.717 1.966 1.00 0.20 N ATOM 238 CA GLU A 18 -9.773 -9.659 0.567 1.00 0.19 C ATOM 239 C GLU A 18 -9.397 -8.241 0.170 1.00 0.17 C ATOM 240 O GLU A 18 -8.629 -8.027 -0.765 1.00 0.16 O ATOM 241 CB GLU A 18 -10.941 -10.161 -0.256 1.00 0.23 C ATOM 242 CG GLU A 18 -11.308 -11.602 0.001 1.00 0.27 C ATOM 243 CD GLU A 18 -12.428 -12.068 -0.903 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.161 -12.885 -1.810 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.573 -11.606 -0.726 1.00 0.43 O ATOM 0 H GLU A 18 -11.106 -9.824 2.157 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.910 -10.298 0.377 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.810 -9.535 -0.052 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.703 -10.042 -1.313 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.432 -12.233 -0.151 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.609 -11.720 1.042 1.00 0.27 H new ATOM 252 N GLN A 19 -9.949 -7.275 0.889 1.00 0.16 N ATOM 253 CA GLN A 19 -9.568 -5.885 0.727 1.00 0.16 C ATOM 254 C GLN A 19 -8.110 -5.700 1.114 1.00 0.15 C ATOM 255 O GLN A 19 -7.377 -4.941 0.479 1.00 0.17 O ATOM 256 CB GLN A 19 -10.465 -5.007 1.587 1.00 0.18 C ATOM 257 CG GLN A 19 -11.920 -5.138 1.217 1.00 0.20 C ATOM 258 CD GLN A 19 -12.851 -4.383 2.133 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.543 -4.137 3.297 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.020 -4.056 1.621 1.00 0.24 N ATOM 0 H GLN A 19 -10.668 -7.433 1.595 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.688 -5.594 -0.317 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.334 -5.275 2.635 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.158 -3.966 1.483 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.060 -4.780 0.197 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.194 -6.193 1.225 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.232 -4.281 0.649 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.713 -3.578 2.197 1.00 0.24 H new ATOM 269 N ARG A 20 -7.700 -6.404 2.164 1.00 0.18 N ATOM 270 CA ARG A 20 -6.286 -6.461 2.531 1.00 0.22 C ATOM 271 C ARG A 20 -5.504 -7.014 1.360 1.00 0.18 C ATOM 272 O ARG A 20 -4.504 -6.449 0.939 1.00 0.24 O ATOM 273 CB ARG A 20 -6.043 -7.380 3.735 1.00 0.38 C ATOM 274 CG ARG A 20 -7.107 -7.286 4.799 1.00 0.64 C ATOM 275 CD ARG A 20 -6.832 -8.212 5.971 1.00 0.46 C ATOM 276 NE ARG A 20 -5.644 -7.831 6.740 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.264 -8.446 7.863 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.963 -9.470 8.331 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.191 -8.037 8.525 1.00 1.77 N ATOM 0 H ARG A 20 -8.319 -6.939 2.772 1.00 0.18 H new ATOM 0 HA ARG A 20 -5.968 -5.452 2.793 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.982 -8.411 3.386 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.078 -7.135 4.178 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.170 -6.259 5.157 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.076 -7.532 4.364 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.699 -8.218 6.632 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.706 -9.229 5.601 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.077 -7.055 6.399 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.794 -9.790 7.833 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.670 -9.938 9.189 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.648 -7.246 8.178 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.908 -8.513 9.382 1.00 1.77 H new ATOM 293 N ALA A 21 -6.016 -8.112 0.825 1.00 0.19 N ATOM 294 CA ALA A 21 -5.338 -8.877 -0.217 1.00 0.19 C ATOM 295 C ALA A 21 -5.100 -8.064 -1.485 1.00 0.16 C ATOM 296 O ALA A 21 -4.001 -8.080 -2.042 1.00 0.19 O ATOM 297 CB ALA A 21 -6.139 -10.131 -0.541 1.00 0.21 C ATOM 0 H ALA A 21 -6.917 -8.501 1.101 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.357 -9.152 0.171 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.628 -10.698 -1.319 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.231 -10.746 0.355 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.132 -9.848 -0.891 1.00 0.21 H new ATOM 303 N VAL A 22 -6.117 -7.346 -1.925 1.00 0.12 N ATOM 304 CA VAL A 22 -6.059 -6.657 -3.207 1.00 0.12 C ATOM 305 C VAL A 22 -5.045 -5.520 -3.217 1.00 0.08 C ATOM 306 O VAL A 22 -4.317 -5.354 -4.193 1.00 0.10 O ATOM 307 CB VAL A 22 -7.442 -6.133 -3.645 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.352 -7.292 -4.017 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.079 -5.294 -2.545 1.00 0.16 C ATOM 0 H VAL A 22 -6.993 -7.223 -1.417 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.728 -7.406 -3.927 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.304 -5.499 -4.521 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.324 -6.907 -4.324 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.908 -7.854 -4.839 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.477 -7.948 -3.155 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.053 -4.936 -2.878 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.203 -5.902 -1.649 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.437 -4.442 -2.319 1.00 0.16 H new ATOM 319 N THR A 23 -4.973 -4.729 -2.160 1.00 0.06 N ATOM 320 CA THR A 23 -3.952 -3.706 -2.125 1.00 0.04 C ATOM 321 C THR A 23 -2.714 -4.169 -1.401 1.00 0.05 C ATOM 322 O THR A 23 -1.721 -3.477 -1.408 1.00 0.11 O ATOM 323 CB THR A 23 -4.427 -2.362 -1.585 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.333 -1.447 -1.517 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.087 -2.479 -0.231 1.00 0.05 C ATOM 0 H THR A 23 -5.585 -4.773 -1.345 1.00 0.06 H new ATOM 0 HA THR A 23 -3.699 -3.534 -3.171 1.00 0.04 H new ATOM 0 HB THR A 23 -5.180 -1.988 -2.278 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.499 -1.944 -1.380 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.405 -1.492 0.105 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.955 -3.135 -0.305 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.378 -2.895 0.485 1.00 0.05 H new ATOM 333 N ARG A 24 -2.749 -5.354 -0.809 1.00 0.04 N ATOM 334 CA ARG A 24 -1.507 -6.016 -0.421 1.00 0.05 C ATOM 335 C ARG A 24 -0.752 -6.307 -1.696 1.00 0.08 C ATOM 336 O ARG A 24 0.457 -6.512 -1.705 1.00 0.17 O ATOM 337 CB ARG A 24 -1.783 -7.308 0.348 1.00 0.06 C ATOM 338 CG ARG A 24 -0.541 -8.140 0.615 1.00 0.17 C ATOM 339 CD ARG A 24 -0.866 -9.620 0.694 1.00 0.27 C ATOM 340 NE ARG A 24 0.326 -10.438 0.928 1.00 1.17 N ATOM 341 CZ ARG A 24 0.302 -11.749 1.166 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.854 -12.395 1.244 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.441 -12.411 1.333 1.00 2.38 N ATOM 0 H ARG A 24 -3.602 -5.869 -0.590 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.926 -5.377 0.243 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.254 -7.060 1.299 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.497 -7.909 -0.215 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.189 -7.969 -0.176 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.080 -7.818 1.549 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.584 -9.790 1.496 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.344 -9.935 -0.234 1.00 0.27 H new ATOM 0 HE ARG A 24 1.234 -9.974 0.907 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.731 -11.888 1.122 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -0.866 -13.398 1.426 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.331 -11.916 1.279 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.426 -13.414 1.515 1.00 2.38 H new ATOM 357 N LYS A 25 -1.509 -6.284 -2.777 1.00 0.05 N ATOM 358 CA LYS A 25 -0.992 -6.425 -4.097 1.00 0.08 C ATOM 359 C LYS A 25 -0.740 -5.031 -4.690 1.00 0.07 C ATOM 360 O LYS A 25 0.243 -4.823 -5.394 1.00 0.11 O ATOM 361 CB LYS A 25 -2.007 -7.240 -4.913 1.00 0.12 C ATOM 362 CG LYS A 25 -2.038 -6.929 -6.396 1.00 0.22 C ATOM 363 CD LYS A 25 -0.701 -7.204 -7.073 1.00 0.50 C ATOM 364 CE LYS A 25 -0.654 -6.641 -8.485 1.00 0.68 C ATOM 365 NZ LYS A 25 -1.709 -7.220 -9.355 1.00 1.33 N ATOM 0 H LYS A 25 -2.521 -6.163 -2.745 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.039 -6.953 -4.107 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.786 -8.300 -4.784 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.002 -7.069 -4.501 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.814 -7.526 -6.874 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.307 -5.883 -6.540 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.103 -6.766 -6.481 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.524 -8.279 -7.105 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -0.771 -5.558 -8.447 1.00 0.68 H new ATOM 0 HE3 LYS A 25 0.325 -6.841 -8.922 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -1.587 -6.872 -10.327 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -1.635 -8.257 -9.346 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -2.645 -6.936 -9.001 1.00 1.33 H new ATOM 379 N LEU A 26 -1.616 -4.066 -4.385 1.00 0.04 N ATOM 380 CA LEU A 26 -1.463 -2.706 -4.900 1.00 0.04 C ATOM 381 C LEU A 26 -0.280 -1.981 -4.255 1.00 0.04 C ATOM 382 O LEU A 26 0.587 -1.496 -4.971 1.00 0.04 O ATOM 383 CB LEU A 26 -2.780 -1.927 -4.731 1.00 0.04 C ATOM 384 CG LEU A 26 -2.771 -0.440 -5.103 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.235 0.375 -3.944 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.984 -0.187 -6.380 1.00 0.04 C ATOM 0 H LEU A 26 -2.432 -4.203 -3.788 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.238 -2.766 -5.965 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.543 -2.420 -5.333 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.091 -2.012 -3.690 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.795 -0.125 -5.302 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.231 1.431 -4.213 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.869 0.226 -3.070 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.219 0.055 -3.713 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.000 0.878 -6.612 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.953 -0.513 -6.243 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.435 -0.744 -7.201 1.00 0.04 H new ATOM 398 N VAL A 27 -0.233 -1.903 -2.919 1.00 0.04 N ATOM 399 CA VAL A 27 0.885 -1.229 -2.247 1.00 0.04 C ATOM 400 C VAL A 27 2.192 -1.865 -2.695 1.00 0.05 C ATOM 401 O VAL A 27 3.204 -1.198 -2.900 1.00 0.05 O ATOM 402 CB VAL A 27 0.792 -1.276 -0.697 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.610 -2.691 -0.197 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.036 -0.675 -0.063 1.00 0.05 C ATOM 0 H VAL A 27 -0.940 -2.289 -2.293 1.00 0.04 H new ATOM 0 HA VAL A 27 0.841 -0.178 -2.531 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.080 -0.689 -0.409 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.549 -2.687 0.891 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.308 -3.108 -0.611 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.458 -3.300 -0.511 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.948 -0.719 1.023 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.914 -1.238 -0.379 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.139 0.364 -0.377 1.00 0.05 H new ATOM 414 N LEU A 28 2.111 -3.167 -2.876 1.00 0.05 N ATOM 415 CA LEU A 28 3.197 -3.969 -3.373 1.00 0.05 C ATOM 416 C LEU A 28 3.599 -3.496 -4.758 1.00 0.05 C ATOM 417 O LEU A 28 4.762 -3.232 -5.030 1.00 0.06 O ATOM 418 CB LEU A 28 2.721 -5.413 -3.427 1.00 0.06 C ATOM 419 CG LEU A 28 3.764 -6.484 -3.171 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.532 -6.165 -1.911 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.082 -7.835 -3.050 1.00 0.06 C ATOM 0 H LEU A 28 1.267 -3.704 -2.676 1.00 0.05 H new ATOM 0 HA LEU A 28 4.066 -3.882 -2.721 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.921 -5.535 -2.696 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.285 -5.591 -4.410 1.00 0.06 H new ATOM 0 HG LEU A 28 4.466 -6.515 -4.004 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.279 -6.939 -1.734 1.00 0.07 H new ATOM 0 HD12 LEU A 28 5.028 -5.201 -2.021 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.844 -6.125 -1.066 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.831 -8.605 -2.866 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.374 -7.812 -2.222 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.551 -8.059 -3.975 1.00 0.06 H new ATOM 433 N ASP A 29 2.604 -3.351 -5.609 1.00 0.04 N ATOM 434 CA ASP A 29 2.811 -2.976 -7.000 1.00 0.05 C ATOM 435 C ASP A 29 3.390 -1.579 -7.079 1.00 0.03 C ATOM 436 O ASP A 29 4.283 -1.300 -7.874 1.00 0.04 O ATOM 437 CB ASP A 29 1.488 -3.015 -7.754 1.00 0.07 C ATOM 438 CG ASP A 29 1.673 -2.924 -9.255 1.00 0.16 C ATOM 439 OD1 ASP A 29 2.076 -3.935 -9.872 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.400 -1.849 -9.830 1.00 0.29 O ATOM 0 H ASP A 29 1.625 -3.489 -5.359 1.00 0.04 H new ATOM 0 HA ASP A 29 3.506 -3.683 -7.452 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.962 -3.938 -7.511 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.858 -2.192 -7.418 1.00 0.07 H new ATOM 445 N GLN A 30 2.859 -0.704 -6.246 1.00 0.03 N ATOM 446 CA GLN A 30 3.342 0.652 -6.145 1.00 0.03 C ATOM 447 C GLN A 30 4.778 0.671 -5.691 1.00 0.03 C ATOM 448 O GLN A 30 5.618 1.330 -6.290 1.00 0.04 O ATOM 449 CB GLN A 30 2.495 1.407 -5.151 1.00 0.03 C ATOM 450 CG GLN A 30 1.012 1.377 -5.465 1.00 0.04 C ATOM 451 CD GLN A 30 0.698 1.860 -6.865 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.465 3.046 -7.088 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.688 0.938 -7.815 1.00 0.06 N ATOM 0 H GLN A 30 2.081 -0.917 -5.622 1.00 0.03 H new ATOM 0 HA GLN A 30 3.279 1.122 -7.126 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.655 0.987 -4.158 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.829 2.444 -5.117 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.641 0.359 -5.345 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.480 1.998 -4.744 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.887 -0.035 -7.583 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.481 1.201 -8.779 1.00 0.06 H new ATOM 462 N ALA A 31 5.048 -0.084 -4.639 1.00 0.02 N ATOM 463 CA ALA A 31 6.386 -0.189 -4.072 1.00 0.03 C ATOM 464 C ALA A 31 7.338 -0.735 -5.108 1.00 0.03 C ATOM 465 O ALA A 31 8.518 -0.395 -5.148 1.00 0.04 O ATOM 466 CB ALA A 31 6.356 -1.102 -2.861 1.00 0.03 C ATOM 0 H ALA A 31 4.347 -0.642 -4.152 1.00 0.02 H new ATOM 0 HA ALA A 31 6.727 0.800 -3.765 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.358 -1.179 -2.439 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.677 -0.692 -2.113 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.011 -2.092 -3.160 1.00 0.03 H new ATOM 472 N ALA A 32 6.782 -1.562 -5.961 1.00 0.03 N ATOM 473 CA ALA A 32 7.509 -2.169 -7.036 1.00 0.04 C ATOM 474 C ALA A 32 7.852 -1.114 -8.059 1.00 0.05 C ATOM 475 O ALA A 32 8.990 -1.010 -8.506 1.00 0.07 O ATOM 476 CB ALA A 32 6.648 -3.261 -7.641 1.00 0.05 C ATOM 0 H ALA A 32 5.799 -1.832 -5.922 1.00 0.03 H new ATOM 0 HA ALA A 32 8.439 -2.611 -6.678 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.186 -3.735 -8.462 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.418 -4.006 -6.880 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.721 -2.827 -8.017 1.00 0.05 H new ATOM 482 N SER A 33 6.868 -0.296 -8.375 1.00 0.05 N ATOM 483 CA SER A 33 7.035 0.784 -9.320 1.00 0.07 C ATOM 484 C SER A 33 8.124 1.733 -8.831 1.00 0.06 C ATOM 485 O SER A 33 8.921 2.248 -9.616 1.00 0.08 O ATOM 486 CB SER A 33 5.700 1.513 -9.465 1.00 0.10 C ATOM 487 OG SER A 33 5.785 2.606 -10.363 1.00 0.69 O ATOM 0 H SER A 33 5.929 -0.364 -7.982 1.00 0.05 H new ATOM 0 HA SER A 33 7.339 0.395 -10.292 1.00 0.07 H new ATOM 0 HB2 SER A 33 4.942 0.813 -9.817 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.375 1.871 -8.488 1.00 0.10 H new ATOM 0 HG SER A 33 4.911 3.044 -10.429 1.00 0.69 H new ATOM 493 N VAL A 34 8.155 1.938 -7.521 1.00 0.04 N ATOM 494 CA VAL A 34 9.148 2.785 -6.894 1.00 0.04 C ATOM 495 C VAL A 34 10.512 2.185 -7.062 1.00 0.05 C ATOM 496 O VAL A 34 11.401 2.747 -7.699 1.00 0.07 O ATOM 497 CB VAL A 34 8.905 2.901 -5.389 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.790 3.965 -4.777 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.467 3.184 -5.102 1.00 0.04 C ATOM 0 H VAL A 34 7.492 1.520 -6.868 1.00 0.04 H new ATOM 0 HA VAL A 34 9.078 3.764 -7.367 1.00 0.04 H new ATOM 0 HB VAL A 34 9.162 1.944 -4.935 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.597 4.027 -3.706 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.836 3.708 -4.943 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.575 4.928 -5.241 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.319 3.262 -4.025 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.179 4.122 -5.577 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.851 2.375 -5.495 1.00 0.04 H new ATOM 509 N LEU A 35 10.637 1.014 -6.482 1.00 0.04 N ATOM 510 CA LEU A 35 11.899 0.335 -6.343 1.00 0.06 C ATOM 511 C LEU A 35 12.566 0.008 -7.676 1.00 0.08 C ATOM 512 O LEU A 35 13.792 -0.013 -7.770 1.00 0.12 O ATOM 513 CB LEU A 35 11.649 -0.922 -5.543 1.00 0.05 C ATOM 514 CG LEU A 35 12.005 -0.866 -4.058 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.976 0.556 -3.506 1.00 0.06 C ATOM 516 CD2 LEU A 35 11.020 -1.725 -3.310 1.00 0.06 C ATOM 0 H LEU A 35 9.849 0.500 -6.088 1.00 0.04 H new ATOM 0 HA LEU A 35 12.598 0.999 -5.834 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.593 -1.179 -5.632 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.214 -1.735 -5.999 1.00 0.05 H new ATOM 0 HG LEU A 35 13.024 -1.231 -3.931 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.236 0.541 -2.448 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.695 1.171 -4.047 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.976 0.973 -3.628 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.252 -1.702 -2.245 1.00 0.06 H new ATOM 0 HD22 LEU A 35 10.011 -1.345 -3.469 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.083 -2.751 -3.673 1.00 0.06 H new ATOM 528 N GLY A 36 11.773 -0.254 -8.706 1.00 0.08 N ATOM 529 CA GLY A 36 12.355 -0.585 -9.990 1.00 0.11 C ATOM 530 C GLY A 36 11.789 -1.855 -10.570 1.00 0.13 C ATOM 531 O GLY A 36 12.347 -2.432 -11.502 1.00 0.17 O ATOM 0 H GLY A 36 10.753 -0.244 -8.677 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.183 0.236 -10.686 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.434 -0.689 -9.880 1.00 0.11 H new ATOM 535 N TYR A 37 10.681 -2.282 -10.019 1.00 0.11 N ATOM 536 CA TYR A 37 10.116 -3.580 -10.326 1.00 0.14 C ATOM 537 C TYR A 37 8.956 -3.451 -11.297 1.00 0.17 C ATOM 538 O TYR A 37 8.448 -2.353 -11.530 1.00 0.24 O ATOM 539 CB TYR A 37 9.641 -4.231 -9.034 1.00 0.11 C ATOM 540 CG TYR A 37 10.661 -4.206 -7.926 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.287 -4.263 -6.589 1.00 0.09 C ATOM 542 CD2 TYR A 37 12.003 -4.127 -8.225 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.226 -4.238 -5.585 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.951 -4.098 -7.234 1.00 0.13 C ATOM 545 CZ TYR A 37 12.515 -4.165 -5.865 1.00 0.12 C ATOM 546 OH TYR A 37 13.511 -4.134 -4.908 1.00 0.15 O ATOM 0 H TYR A 37 10.141 -1.742 -9.343 1.00 0.11 H new ATOM 0 HA TYR A 37 10.881 -4.198 -10.796 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.738 -3.724 -8.694 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.368 -5.266 -9.239 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.240 -4.328 -6.334 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.315 -4.087 -9.258 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.906 -4.279 -4.554 1.00 0.10 H new ATOM 0 HE2 TYR A 37 14.001 -4.026 -7.476 1.00 0.13 H new ATOM 0 HH TYR A 37 14.385 -4.080 -5.347 1.00 0.15 H new ATOM 556 N ALA A 38 8.535 -4.574 -11.855 1.00 0.21 N ATOM 557 CA ALA A 38 7.456 -4.578 -12.827 1.00 0.24 C ATOM 558 C ALA A 38 6.418 -5.643 -12.507 1.00 0.23 C ATOM 559 O ALA A 38 5.340 -5.671 -13.104 1.00 0.26 O ATOM 560 CB ALA A 38 8.015 -4.794 -14.223 1.00 0.33 C ATOM 0 H ALA A 38 8.924 -5.494 -11.651 1.00 0.21 H new ATOM 0 HA ALA A 38 6.961 -3.608 -12.782 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.199 -4.796 -14.946 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.712 -3.991 -14.464 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.536 -5.751 -14.262 1.00 0.33 H new ATOM 566 N SER A 39 6.731 -6.510 -11.558 1.00 0.21 N ATOM 567 CA SER A 39 5.852 -7.613 -11.221 1.00 0.23 C ATOM 568 C SER A 39 5.978 -7.945 -9.736 1.00 0.20 C ATOM 569 O SER A 39 5.729 -9.078 -9.317 1.00 0.25 O ATOM 570 CB SER A 39 6.203 -8.826 -12.091 1.00 0.32 C ATOM 571 OG SER A 39 5.322 -9.914 -11.859 1.00 1.15 O ATOM 0 H SER A 39 7.589 -6.469 -11.008 1.00 0.21 H new ATOM 0 HA SER A 39 4.817 -7.333 -11.416 1.00 0.23 H new ATOM 0 HB2 SER A 39 6.162 -8.543 -13.143 1.00 0.32 H new ATOM 0 HB3 SER A 39 7.227 -9.137 -11.885 1.00 0.32 H new ATOM 0 HG SER A 39 5.108 -9.964 -10.904 1.00 1.15 H new ATOM 577 N THR A 40 6.348 -6.933 -8.945 1.00 0.14 N ATOM 578 CA THR A 40 6.610 -7.085 -7.509 1.00 0.13 C ATOM 579 C THR A 40 7.524 -8.275 -7.239 1.00 0.16 C ATOM 580 O THR A 40 7.352 -9.007 -6.263 1.00 0.22 O ATOM 581 CB THR A 40 5.304 -7.214 -6.690 1.00 0.14 C ATOM 582 OG1 THR A 40 4.517 -8.326 -7.139 1.00 0.18 O ATOM 583 CG2 THR A 40 4.490 -5.939 -6.797 1.00 0.11 C ATOM 0 H THR A 40 6.475 -5.980 -9.284 1.00 0.14 H new ATOM 0 HA THR A 40 7.116 -6.176 -7.184 1.00 0.13 H new ATOM 0 HB THR A 40 5.579 -7.384 -5.649 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.057 -8.891 -7.731 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.573 -6.043 -6.216 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.072 -5.102 -6.410 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.239 -5.754 -7.841 1.00 0.11 H new ATOM 591 N GLU A 41 8.505 -8.436 -8.114 1.00 0.21 N ATOM 592 CA GLU A 41 9.403 -9.579 -8.099 1.00 0.26 C ATOM 593 C GLU A 41 10.099 -9.764 -6.750 1.00 0.25 C ATOM 594 O GLU A 41 9.834 -10.734 -6.041 1.00 0.40 O ATOM 595 CB GLU A 41 10.435 -9.457 -9.230 1.00 0.37 C ATOM 596 CG GLU A 41 10.972 -8.049 -9.455 1.00 0.47 C ATOM 597 CD GLU A 41 10.168 -7.285 -10.488 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.034 -6.876 -10.181 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.668 -7.083 -11.612 1.00 1.58 O ATOM 0 H GLU A 41 8.701 -7.770 -8.861 1.00 0.21 H new ATOM 0 HA GLU A 41 8.795 -10.469 -8.261 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.272 -10.120 -9.012 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.982 -9.810 -10.156 1.00 0.37 H new ATOM 0 HG2 GLU A 41 10.960 -7.503 -8.512 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.012 -8.106 -9.777 1.00 0.47 H new ATOM 606 N SER A 42 10.968 -8.837 -6.387 1.00 0.27 N ATOM 607 CA SER A 42 11.764 -8.979 -5.180 1.00 0.32 C ATOM 608 C SER A 42 11.168 -8.213 -4.006 1.00 0.28 C ATOM 609 O SER A 42 11.885 -7.610 -3.209 1.00 0.41 O ATOM 610 CB SER A 42 13.188 -8.513 -5.465 1.00 0.45 C ATOM 611 OG SER A 42 13.179 -7.311 -6.219 1.00 1.23 O ATOM 0 H SER A 42 11.141 -7.978 -6.910 1.00 0.27 H new ATOM 0 HA SER A 42 11.770 -10.031 -4.893 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.720 -8.356 -4.526 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.727 -9.287 -6.011 1.00 0.45 H new ATOM 0 HG SER A 42 12.894 -6.568 -5.647 1.00 1.23 H new ATOM 617 N LEU A 43 9.853 -8.229 -3.907 1.00 0.16 N ATOM 618 CA LEU A 43 9.178 -7.626 -2.779 1.00 0.12 C ATOM 619 C LEU A 43 8.691 -8.663 -1.794 1.00 0.13 C ATOM 620 O LEU A 43 8.601 -9.854 -2.109 1.00 0.19 O ATOM 621 CB LEU A 43 7.998 -6.811 -3.259 1.00 0.09 C ATOM 622 CG LEU A 43 8.366 -5.529 -3.977 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.140 -4.919 -4.587 1.00 0.08 C ATOM 624 CD2 LEU A 43 9.008 -4.558 -3.012 1.00 0.10 C ATOM 0 H LEU A 43 9.232 -8.654 -4.596 1.00 0.16 H new ATOM 0 HA LEU A 43 9.900 -6.985 -2.273 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.396 -7.426 -3.928 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.371 -6.565 -2.402 1.00 0.09 H new ATOM 0 HG LEU A 43 9.080 -5.757 -4.769 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.410 -3.997 -5.102 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.702 -5.618 -5.299 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.415 -4.698 -3.803 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.268 -3.640 -3.539 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.309 -4.329 -2.208 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.910 -5.004 -2.593 1.00 0.10 H new ATOM 636 N ASP A 44 8.356 -8.191 -0.611 1.00 0.10 N ATOM 637 CA ASP A 44 7.779 -9.031 0.416 1.00 0.12 C ATOM 638 C ASP A 44 6.657 -8.273 1.088 1.00 0.12 C ATOM 639 O ASP A 44 6.691 -7.046 1.165 1.00 0.19 O ATOM 640 CB ASP A 44 8.815 -9.421 1.467 1.00 0.14 C ATOM 641 CG ASP A 44 8.546 -10.796 2.038 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.153 -11.773 1.552 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.719 -10.913 2.965 1.00 0.29 O ATOM 0 H ASP A 44 8.476 -7.216 -0.335 1.00 0.10 H new ATOM 0 HA ASP A 44 7.409 -9.944 -0.051 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.810 -9.401 1.022 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.811 -8.686 2.272 1.00 0.14 H new ATOM 648 N THR A 45 5.666 -8.993 1.565 1.00 0.09 N ATOM 649 CA THR A 45 4.566 -8.373 2.269 1.00 0.08 C ATOM 650 C THR A 45 4.668 -8.651 3.754 1.00 0.08 C ATOM 651 O THR A 45 3.881 -8.147 4.547 1.00 0.11 O ATOM 652 CB THR A 45 3.214 -8.866 1.739 1.00 0.09 C ATOM 653 OG1 THR A 45 3.255 -10.279 1.511 1.00 0.15 O ATOM 654 CG2 THR A 45 2.849 -8.148 0.458 1.00 0.09 C ATOM 0 H THR A 45 5.599 -10.007 1.478 1.00 0.09 H new ATOM 0 HA THR A 45 4.627 -7.298 2.099 1.00 0.08 H new ATOM 0 HB THR A 45 2.454 -8.649 2.489 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.231 -10.456 0.547 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.887 -8.512 0.098 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.784 -7.077 0.647 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.613 -8.337 -0.296 1.00 0.09 H new ATOM 662 N HIS A 46 5.650 -9.453 4.125 1.00 0.07 N ATOM 663 CA HIS A 46 5.862 -9.802 5.516 1.00 0.08 C ATOM 664 C HIS A 46 7.133 -9.138 6.023 1.00 0.08 C ATOM 665 O HIS A 46 7.564 -9.368 7.153 1.00 0.12 O ATOM 666 CB HIS A 46 5.963 -11.321 5.682 1.00 0.12 C ATOM 667 CG HIS A 46 4.727 -12.066 5.286 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.033 -12.882 6.148 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.074 -12.133 4.107 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.010 -13.419 5.514 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.009 -12.984 4.271 1.00 0.33 N ATOM 0 H HIS A 46 6.315 -9.876 3.478 1.00 0.07 H new ATOM 0 HA HIS A 46 5.012 -9.448 6.099 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.800 -11.685 5.086 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.192 -11.547 6.724 1.00 0.12 H new ATOM 0 HD1 HIS A 46 4.273 -13.046 7.126 1.00 0.27 H new ATOM 0 HD2 HIS A 46 4.341 -11.612 3.199 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.292 -14.102 5.943 1.00 0.34 H new ATOM 680 N GLU A 47 7.726 -8.309 5.169 1.00 0.08 N ATOM 681 CA GLU A 47 8.951 -7.602 5.496 1.00 0.08 C ATOM 682 C GLU A 47 8.745 -6.113 5.254 1.00 0.07 C ATOM 683 O GLU A 47 7.914 -5.726 4.428 1.00 0.07 O ATOM 684 CB GLU A 47 10.110 -8.164 4.664 1.00 0.10 C ATOM 685 CG GLU A 47 10.626 -7.259 3.555 1.00 0.12 C ATOM 686 CD GLU A 47 11.716 -7.941 2.748 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.729 -7.775 1.506 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.567 -8.632 3.344 1.00 0.57 O ATOM 0 H GLU A 47 7.369 -8.112 4.234 1.00 0.08 H new ATOM 0 HA GLU A 47 9.204 -7.743 6.547 1.00 0.08 H new ATOM 0 HB2 GLU A 47 10.937 -8.393 5.336 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.790 -9.106 4.219 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.803 -6.982 2.897 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.014 -6.336 3.987 1.00 0.12 H new ATOM 695 N SER A 48 9.479 -5.283 5.980 1.00 0.07 N ATOM 696 CA SER A 48 9.231 -3.852 5.959 1.00 0.07 C ATOM 697 C SER A 48 9.851 -3.180 4.775 1.00 0.06 C ATOM 698 O SER A 48 10.851 -3.623 4.220 1.00 0.09 O ATOM 699 CB SER A 48 9.731 -3.170 7.229 1.00 0.11 C ATOM 700 OG SER A 48 9.843 -1.763 7.082 1.00 0.54 O ATOM 0 H SER A 48 10.246 -5.574 6.586 1.00 0.07 H new ATOM 0 HA SER A 48 8.148 -3.746 5.893 1.00 0.07 H new ATOM 0 HB2 SER A 48 9.049 -3.393 8.050 1.00 0.11 H new ATOM 0 HB3 SER A 48 10.703 -3.582 7.500 1.00 0.11 H new ATOM 0 HG SER A 48 10.165 -1.371 7.921 1.00 0.54 H new ATOM 706 N PHE A 49 9.256 -2.055 4.466 1.00 0.05 N ATOM 707 CA PHE A 49 9.687 -1.195 3.377 1.00 0.05 C ATOM 708 C PHE A 49 11.094 -0.703 3.642 1.00 0.06 C ATOM 709 O PHE A 49 11.834 -0.359 2.723 1.00 0.06 O ATOM 710 CB PHE A 49 8.749 -0.009 3.237 1.00 0.05 C ATOM 711 CG PHE A 49 7.359 -0.391 2.848 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.996 -0.427 1.520 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.423 -0.735 3.807 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.730 -0.800 1.149 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.148 -1.105 3.440 1.00 0.05 C ATOM 716 CZ PHE A 49 4.768 -1.053 2.151 1.00 0.04 C ATOM 0 H PHE A 49 8.443 -1.699 4.969 1.00 0.05 H new ATOM 0 HA PHE A 49 9.670 -1.768 2.450 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.717 0.532 4.182 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.151 0.676 2.491 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.717 -0.158 0.762 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.694 -0.713 4.852 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.472 -0.899 0.105 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.449 -1.439 4.192 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.733 -1.204 1.884 1.00 0.04 H new ATOM 726 N LYS A 50 11.423 -0.639 4.919 1.00 0.07 N ATOM 727 CA LYS A 50 12.776 -0.418 5.368 1.00 0.09 C ATOM 728 C LYS A 50 13.720 -1.341 4.629 1.00 0.09 C ATOM 729 O LYS A 50 14.690 -0.901 4.011 1.00 0.13 O ATOM 730 CB LYS A 50 12.834 -0.710 6.857 1.00 0.14 C ATOM 731 CG LYS A 50 14.181 -0.446 7.502 1.00 1.25 C ATOM 732 CD LYS A 50 14.636 0.998 7.344 1.00 2.09 C ATOM 733 CE LYS A 50 13.761 1.964 8.127 1.00 2.22 C ATOM 734 NZ LYS A 50 14.264 3.359 8.031 1.00 2.98 N ATOM 0 H LYS A 50 10.748 -0.741 5.677 1.00 0.07 H new ATOM 0 HA LYS A 50 13.073 0.612 5.173 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.080 -0.106 7.362 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.567 -1.754 7.019 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.125 -0.691 8.563 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.926 -1.108 7.061 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.669 1.091 7.681 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.619 1.269 6.288 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.740 1.918 7.749 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.728 1.660 9.173 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 13.643 3.990 8.577 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 15.230 3.407 8.414 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 14.272 3.657 7.035 1.00 2.98 H new ATOM 748 N ASP A 51 13.407 -2.618 4.691 1.00 0.10 N ATOM 749 CA ASP A 51 14.194 -3.637 4.001 1.00 0.12 C ATOM 750 C ASP A 51 14.086 -3.481 2.483 1.00 0.12 C ATOM 751 O ASP A 51 15.048 -3.715 1.750 1.00 0.20 O ATOM 752 CB ASP A 51 13.743 -5.034 4.414 1.00 0.18 C ATOM 753 CG ASP A 51 14.723 -6.109 3.982 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.411 -6.676 4.861 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.825 -6.387 2.771 1.00 0.58 O ATOM 0 H ASP A 51 12.611 -2.984 5.213 1.00 0.10 H new ATOM 0 HA ASP A 51 15.237 -3.503 4.288 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.623 -5.069 5.497 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.765 -5.241 3.978 1.00 0.18 H new ATOM 760 N LEU A 52 12.914 -3.046 2.025 1.00 0.08 N ATOM 761 CA LEU A 52 12.645 -2.861 0.600 1.00 0.07 C ATOM 762 C LEU A 52 13.476 -1.714 0.055 1.00 0.08 C ATOM 763 O LEU A 52 13.666 -1.579 -1.152 1.00 0.11 O ATOM 764 CB LEU A 52 11.154 -2.586 0.366 1.00 0.06 C ATOM 765 CG LEU A 52 10.232 -3.816 0.323 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.381 -4.649 1.562 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.781 -3.408 0.190 1.00 0.08 C ATOM 0 H LEU A 52 12.126 -2.812 2.629 1.00 0.08 H new ATOM 0 HA LEU A 52 12.917 -3.777 0.075 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.801 -1.921 1.155 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.049 -2.047 -0.576 1.00 0.06 H new ATOM 0 HG LEU A 52 10.528 -4.401 -0.548 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.717 -5.511 1.503 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.412 -4.991 1.649 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.122 -4.051 2.436 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.154 -4.299 0.162 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.497 -2.791 1.042 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.646 -2.840 -0.730 1.00 0.08 H new ATOM 779 N GLY A 53 13.968 -0.893 0.962 1.00 0.06 N ATOM 780 CA GLY A 53 14.864 0.165 0.589 1.00 0.06 C ATOM 781 C GLY A 53 14.211 1.525 0.580 1.00 0.07 C ATOM 782 O GLY A 53 14.748 2.469 -0.003 1.00 0.12 O ATOM 0 H GLY A 53 13.758 -0.944 1.959 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.707 0.179 1.280 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.268 -0.043 -0.402 1.00 0.06 H new ATOM 786 N PHE A 54 13.046 1.637 1.203 1.00 0.05 N ATOM 787 CA PHE A 54 12.363 2.914 1.280 1.00 0.05 C ATOM 788 C PHE A 54 12.975 3.823 2.338 1.00 0.07 C ATOM 789 O PHE A 54 13.646 3.360 3.261 1.00 0.12 O ATOM 790 CB PHE A 54 10.875 2.705 1.539 1.00 0.04 C ATOM 791 CG PHE A 54 10.187 2.089 0.366 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.596 2.874 -0.608 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.110 0.718 0.258 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.936 2.297 -1.666 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.461 0.130 -0.797 1.00 0.06 C ATOM 796 CZ PHE A 54 8.957 0.974 -1.850 1.00 0.04 C ATOM 0 H PHE A 54 12.560 0.864 1.658 1.00 0.05 H new ATOM 0 HA PHE A 54 12.485 3.413 0.319 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.745 2.066 2.413 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.409 3.663 1.772 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.654 3.950 -0.536 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.567 0.098 1.015 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.392 2.922 -2.359 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.331 -0.941 -0.838 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.601 0.544 -2.774 1.00 0.04 H new ATOM 806 N ASP A 55 12.721 5.119 2.196 1.00 0.08 N ATOM 807 CA ASP A 55 13.275 6.134 3.090 1.00 0.12 C ATOM 808 C ASP A 55 12.553 7.457 2.849 1.00 0.09 C ATOM 809 O ASP A 55 11.460 7.465 2.289 1.00 0.08 O ATOM 810 CB ASP A 55 14.779 6.310 2.847 1.00 0.22 C ATOM 811 CG ASP A 55 15.499 6.886 4.055 1.00 0.76 C ATOM 812 OD1 ASP A 55 15.953 6.102 4.919 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.626 8.125 4.137 1.00 1.05 O ATOM 0 H ASP A 55 12.126 5.497 1.459 1.00 0.08 H new ATOM 0 HA ASP A 55 13.132 5.815 4.122 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.218 5.346 2.592 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.931 6.966 1.990 1.00 0.22 H new ATOM 818 N SER A 56 13.178 8.569 3.216 1.00 0.12 N ATOM 819 CA SER A 56 12.591 9.896 3.037 1.00 0.13 C ATOM 820 C SER A 56 12.659 10.348 1.570 1.00 0.12 C ATOM 821 O SER A 56 12.828 11.529 1.268 1.00 0.14 O ATOM 822 CB SER A 56 13.309 10.896 3.947 1.00 0.18 C ATOM 823 OG SER A 56 14.722 10.765 3.835 1.00 1.18 O ATOM 0 H SER A 56 14.103 8.579 3.645 1.00 0.12 H new ATOM 0 HA SER A 56 11.537 9.850 3.311 1.00 0.13 H new ATOM 0 HB2 SER A 56 13.012 11.911 3.683 1.00 0.18 H new ATOM 0 HB3 SER A 56 13.006 10.734 4.981 1.00 0.18 H new ATOM 0 HG SER A 56 15.159 11.415 4.424 1.00 1.18 H new ATOM 829 N LEU A 57 12.485 9.388 0.676 1.00 0.11 N ATOM 830 CA LEU A 57 12.540 9.601 -0.756 1.00 0.11 C ATOM 831 C LEU A 57 11.518 8.711 -1.444 1.00 0.08 C ATOM 832 O LEU A 57 10.487 9.169 -1.930 1.00 0.08 O ATOM 833 CB LEU A 57 13.921 9.220 -1.261 1.00 0.14 C ATOM 834 CG LEU A 57 15.084 9.870 -0.526 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.385 9.184 -0.894 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.151 11.353 -0.841 1.00 0.21 C ATOM 0 H LEU A 57 12.298 8.419 0.934 1.00 0.11 H new ATOM 0 HA LEU A 57 12.328 10.648 -0.972 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.029 8.138 -1.193 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.989 9.481 -2.317 1.00 0.14 H new ATOM 0 HG LEU A 57 14.925 9.758 0.547 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.210 9.658 -0.362 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.332 8.131 -0.617 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.550 9.269 -1.968 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.989 11.801 -0.307 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.289 11.491 -1.913 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.223 11.833 -0.530 1.00 0.21 H new ATOM 848 N THR A 58 11.817 7.423 -1.442 1.00 0.06 N ATOM 849 CA THR A 58 11.006 6.433 -2.123 1.00 0.05 C ATOM 850 C THR A 58 9.671 6.229 -1.435 1.00 0.04 C ATOM 851 O THR A 58 8.648 6.053 -2.092 1.00 0.04 O ATOM 852 CB THR A 58 11.757 5.102 -2.181 1.00 0.05 C ATOM 853 OG1 THR A 58 12.409 4.879 -0.926 1.00 0.07 O ATOM 854 CG2 THR A 58 12.779 5.103 -3.298 1.00 0.07 C ATOM 0 H THR A 58 12.632 7.035 -0.966 1.00 0.06 H new ATOM 0 HA THR A 58 10.813 6.799 -3.131 1.00 0.05 H new ATOM 0 HB THR A 58 11.043 4.303 -2.378 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.340 4.616 -1.083 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.299 4.145 -3.317 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.276 5.261 -4.252 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.500 5.903 -3.131 1.00 0.07 H new ATOM 862 N ALA A 59 9.684 6.241 -0.109 1.00 0.04 N ATOM 863 CA ALA A 59 8.462 6.134 0.656 1.00 0.04 C ATOM 864 C ALA A 59 7.515 7.253 0.282 1.00 0.04 C ATOM 865 O ALA A 59 6.307 7.083 0.288 1.00 0.05 O ATOM 866 CB ALA A 59 8.755 6.194 2.148 1.00 0.04 C ATOM 0 H ALA A 59 10.531 6.324 0.454 1.00 0.04 H new ATOM 0 HA ALA A 59 7.999 5.174 0.426 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.822 6.112 2.706 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.415 5.371 2.422 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.238 7.142 2.386 1.00 0.04 H new ATOM 872 N LEU A 60 8.090 8.398 -0.038 1.00 0.05 N ATOM 873 CA LEU A 60 7.323 9.572 -0.405 1.00 0.07 C ATOM 874 C LEU A 60 6.586 9.357 -1.713 1.00 0.06 C ATOM 875 O LEU A 60 5.387 9.628 -1.796 1.00 0.07 O ATOM 876 CB LEU A 60 8.242 10.792 -0.502 1.00 0.09 C ATOM 877 CG LEU A 60 8.765 11.347 0.836 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.628 11.875 1.677 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.511 10.289 1.626 1.00 0.36 C ATOM 0 H LEU A 60 9.100 8.539 -0.051 1.00 0.05 H new ATOM 0 HA LEU A 60 6.580 9.750 0.372 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.098 10.530 -1.124 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.705 11.588 -1.018 1.00 0.09 H new ATOM 0 HG LEU A 60 9.453 12.158 0.596 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.020 12.262 2.617 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.119 12.675 1.140 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.923 11.070 1.882 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.865 10.717 2.564 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.843 9.454 1.838 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.362 9.934 1.045 1.00 0.36 H new ATOM 891 N GLU A 61 7.284 8.853 -2.727 1.00 0.05 N ATOM 892 CA GLU A 61 6.637 8.583 -4.005 1.00 0.05 C ATOM 893 C GLU A 61 5.762 7.344 -3.914 1.00 0.05 C ATOM 894 O GLU A 61 4.764 7.237 -4.610 1.00 0.06 O ATOM 895 CB GLU A 61 7.647 8.448 -5.145 1.00 0.07 C ATOM 896 CG GLU A 61 8.903 7.686 -4.781 1.00 0.11 C ATOM 897 CD GLU A 61 9.881 7.615 -5.935 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.883 6.597 -6.658 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.660 8.571 -6.118 1.00 0.44 O ATOM 0 H GLU A 61 8.278 8.627 -2.691 1.00 0.05 H new ATOM 0 HA GLU A 61 6.005 9.441 -4.233 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.164 7.948 -5.985 1.00 0.07 H new ATOM 0 HB3 GLU A 61 7.927 9.445 -5.486 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.383 8.166 -3.928 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.636 6.676 -4.470 1.00 0.11 H new ATOM 906 N LEU A 62 6.129 6.408 -3.052 1.00 0.04 N ATOM 907 CA LEU A 62 5.280 5.253 -2.788 1.00 0.03 C ATOM 908 C LEU A 62 3.997 5.682 -2.110 1.00 0.04 C ATOM 909 O LEU A 62 2.910 5.247 -2.476 1.00 0.05 O ATOM 910 CB LEU A 62 5.964 4.258 -1.884 1.00 0.03 C ATOM 911 CG LEU A 62 5.057 3.122 -1.442 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.542 2.359 -2.641 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.791 2.215 -0.499 1.00 0.04 C ATOM 0 H LEU A 62 7.003 6.423 -2.526 1.00 0.04 H new ATOM 0 HA LEU A 62 5.071 4.790 -3.752 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.829 3.842 -2.402 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.340 4.777 -1.002 1.00 0.03 H new ATOM 0 HG LEU A 62 4.198 3.539 -0.917 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.894 1.549 -2.306 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.977 3.032 -3.286 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.383 1.945 -3.197 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.133 1.404 -0.188 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.666 1.800 -1.000 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.109 2.781 0.377 1.00 0.04 H new ATOM 925 N ARG A 63 4.147 6.524 -1.106 1.00 0.05 N ATOM 926 CA ARG A 63 3.023 7.075 -0.395 1.00 0.06 C ATOM 927 C ARG A 63 2.141 7.758 -1.410 1.00 0.06 C ATOM 928 O ARG A 63 0.931 7.559 -1.450 1.00 0.08 O ATOM 929 CB ARG A 63 3.532 8.080 0.633 1.00 0.10 C ATOM 930 CG ARG A 63 2.471 9.037 1.134 1.00 0.15 C ATOM 931 CD ARG A 63 3.084 10.338 1.623 1.00 0.43 C ATOM 932 NE ARG A 63 3.807 11.048 0.565 1.00 0.21 N ATOM 933 CZ ARG A 63 3.645 12.345 0.300 1.00 0.52 C ATOM 934 NH1 ARG A 63 2.786 13.069 1.007 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.342 12.919 -0.673 1.00 0.76 N ATOM 0 H ARG A 63 5.054 6.842 -0.765 1.00 0.05 H new ATOM 0 HA ARG A 63 2.461 6.301 0.128 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.948 7.537 1.482 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.347 8.655 0.192 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.760 9.246 0.334 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.911 8.570 1.944 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.297 10.982 2.016 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.766 10.128 2.447 1.00 0.43 H new ATOM 0 HE ARG A 63 4.472 10.521 -0.001 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.247 12.634 1.756 1.00 0.74 H new ATOM 0 HH12 ARG A 63 2.665 14.061 0.802 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.003 12.368 -1.220 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.216 13.911 -0.874 1.00 0.76 H new ATOM 949 N ASP A 64 2.804 8.524 -2.267 1.00 0.06 N ATOM 950 CA ASP A 64 2.168 9.193 -3.380 1.00 0.07 C ATOM 951 C ASP A 64 1.423 8.193 -4.249 1.00 0.06 C ATOM 952 O ASP A 64 0.283 8.429 -4.648 1.00 0.07 O ATOM 953 CB ASP A 64 3.222 9.912 -4.204 1.00 0.09 C ATOM 954 CG ASP A 64 2.621 10.762 -5.305 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.913 10.498 -6.491 1.00 0.32 O ATOM 956 OD2 ASP A 64 1.843 11.688 -4.993 1.00 0.39 O ATOM 0 H ASP A 64 3.807 8.696 -2.203 1.00 0.06 H new ATOM 0 HA ASP A 64 1.449 9.916 -2.995 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.822 10.544 -3.549 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.897 9.178 -4.644 1.00 0.09 H new ATOM 961 N HIS A 65 2.070 7.060 -4.508 1.00 0.05 N ATOM 962 CA HIS A 65 1.482 6.002 -5.302 1.00 0.05 C ATOM 963 C HIS A 65 0.213 5.483 -4.658 1.00 0.05 C ATOM 964 O HIS A 65 -0.780 5.306 -5.335 1.00 0.06 O ATOM 965 CB HIS A 65 2.458 4.853 -5.482 1.00 0.04 C ATOM 966 CG HIS A 65 3.636 5.152 -6.354 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.864 4.616 -6.337 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.651 6.100 -7.359 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.602 5.231 -7.308 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.854 6.121 -7.912 1.00 0.05 N flip ATOM 0 H HIS A 65 3.011 6.856 -4.172 1.00 0.05 H new ATOM 0 HA HIS A 65 1.241 6.423 -6.278 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.820 4.547 -4.500 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.921 4.003 -5.902 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.817 6.723 -7.647 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.635 5.018 -7.540 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.148 6.727 -8.678 1.00 0.05 H new ATOM 979 N LEU A 66 0.240 5.264 -3.345 1.00 0.04 N ATOM 980 CA LEU A 66 -0.904 4.689 -2.644 1.00 0.04 C ATOM 981 C LEU A 66 -2.099 5.629 -2.677 1.00 0.05 C ATOM 982 O LEU A 66 -3.231 5.202 -2.845 1.00 0.06 O ATOM 983 CB LEU A 66 -0.537 4.394 -1.195 1.00 0.05 C ATOM 984 CG LEU A 66 0.208 3.075 -0.930 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.117 2.694 -2.082 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.025 3.199 0.335 1.00 0.38 C ATOM 0 H LEU A 66 1.039 5.475 -2.747 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.174 3.763 -3.152 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.079 5.214 -0.826 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.453 4.393 -0.605 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.540 2.290 -0.822 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.623 1.756 -1.852 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.524 2.573 -2.989 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.858 3.478 -2.235 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.552 2.263 0.521 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.748 4.007 0.223 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.365 3.417 1.175 1.00 0.38 H new ATOM 998 N GLN A 67 -1.836 6.909 -2.508 1.00 0.05 N ATOM 999 CA GLN A 67 -2.896 7.919 -2.508 1.00 0.07 C ATOM 1000 C GLN A 67 -3.437 8.109 -3.902 1.00 0.07 C ATOM 1001 O GLN A 67 -4.603 8.420 -4.092 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.361 9.241 -2.004 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.451 9.064 -0.826 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.478 10.206 -0.648 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.004 10.757 -1.754 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.128 10.567 0.473 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.898 7.284 -2.368 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.694 7.574 -1.851 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.822 9.744 -2.807 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.194 9.887 -1.726 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.052 8.964 0.078 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.893 8.135 -0.943 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.519 10.115 1.300 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.553 11.319 0.577 1.00 0.10 H new ATOM 1015 N THR A 68 -2.570 7.950 -4.874 1.00 0.06 N ATOM 1016 CA THR A 68 -2.953 7.982 -6.258 1.00 0.08 C ATOM 1017 C THR A 68 -3.728 6.718 -6.611 1.00 0.07 C ATOM 1018 O THR A 68 -4.759 6.756 -7.284 1.00 0.09 O ATOM 1019 CB THR A 68 -1.673 8.123 -7.101 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.331 9.507 -7.247 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.790 7.461 -8.461 1.00 0.10 C ATOM 0 H THR A 68 -1.574 7.794 -4.721 1.00 0.06 H new ATOM 0 HA THR A 68 -3.609 8.828 -6.463 1.00 0.08 H new ATOM 0 HB THR A 68 -0.878 7.604 -6.566 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.515 9.587 -7.783 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.858 7.592 -9.011 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.988 6.397 -8.332 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.608 7.917 -9.019 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.201 5.611 -6.138 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.813 4.308 -6.296 1.00 0.07 C ATOM 1031 C ALA A 69 -5.198 4.244 -5.666 1.00 0.10 C ATOM 1032 O ALA A 69 -6.164 3.847 -6.313 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.914 3.262 -5.678 1.00 0.08 C ATOM 0 H ALA A 69 -2.320 5.589 -5.624 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.937 4.118 -7.362 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.368 2.278 -5.793 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.945 3.275 -6.176 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.780 3.478 -4.618 1.00 0.08 H new ATOM 1039 N THR A 70 -5.291 4.640 -4.406 1.00 0.10 N ATOM 1040 CA THR A 70 -6.528 4.491 -3.654 1.00 0.13 C ATOM 1041 C THR A 70 -7.417 5.712 -3.802 1.00 0.14 C ATOM 1042 O THR A 70 -8.640 5.609 -3.925 1.00 0.16 O ATOM 1043 CB THR A 70 -6.237 4.258 -2.159 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.600 5.417 -1.600 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.320 3.066 -1.978 1.00 0.13 C ATOM 0 H THR A 70 -4.526 5.066 -3.883 1.00 0.10 H new ATOM 0 HA THR A 70 -7.048 3.624 -4.062 1.00 0.13 H new ATOM 0 HB THR A 70 -7.183 4.069 -1.651 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.703 5.513 -1.982 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.124 2.915 -0.916 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.795 2.176 -2.389 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.379 3.248 -2.498 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.781 6.867 -3.820 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.505 8.115 -3.855 1.00 0.15 C ATOM 1055 C GLY A 71 -7.692 8.680 -2.468 1.00 0.19 C ATOM 1056 O GLY A 71 -8.294 9.735 -2.285 1.00 0.31 O ATOM 0 H GLY A 71 -5.766 6.964 -3.811 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.966 8.833 -4.473 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.478 7.960 -4.321 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.140 7.974 -1.494 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.315 8.304 -0.092 1.00 0.17 C ATOM 1062 C LEU A 72 -6.154 9.165 0.390 1.00 0.17 C ATOM 1063 O LEU A 72 -5.343 9.631 -0.414 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.417 7.011 0.728 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.783 6.290 0.708 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.838 7.100 1.445 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.250 5.995 -0.709 1.00 0.32 C ATOM 0 H LEU A 72 -6.556 7.153 -1.656 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.235 8.873 0.038 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.659 6.316 0.366 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.168 7.243 1.764 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.645 5.338 1.221 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.790 6.570 1.416 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.532 7.239 2.482 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.950 8.073 0.966 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.214 5.488 -0.676 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.350 6.930 -1.261 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.521 5.356 -1.207 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.069 9.368 1.693 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.099 10.294 2.255 1.00 0.20 C ATOM 1081 C ASN A 73 -4.148 9.575 3.206 1.00 0.17 C ATOM 1082 O ASN A 73 -4.487 9.318 4.363 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.827 11.419 2.991 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.893 12.512 3.484 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -3.858 12.815 2.718 1.00 1.08 O flip ATOM 1086 ND2 ASN A 73 -5.116 13.098 4.543 1.00 1.26 N flip ATOM 0 H ASN A 73 -6.660 8.904 2.383 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.510 10.716 1.441 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.571 11.858 2.326 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.366 11.000 3.840 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -5.924 12.838 5.109 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -4.493 13.843 4.854 1.00 1.26 H new ATOM 1093 N LEU A 74 -2.963 9.243 2.711 1.00 0.10 N ATOM 1094 CA LEU A 74 -1.978 8.535 3.508 1.00 0.09 C ATOM 1095 C LEU A 74 -0.943 9.503 4.107 1.00 0.13 C ATOM 1096 O LEU A 74 -1.194 10.709 4.171 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.327 7.442 2.663 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.276 6.318 2.228 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.034 6.674 0.951 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.501 5.035 2.046 1.00 0.42 C ATOM 0 H LEU A 74 -2.663 9.454 1.759 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.476 8.059 4.353 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.895 7.899 1.773 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.504 7.006 3.229 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.018 6.182 3.014 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.694 5.851 0.678 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.626 7.574 1.118 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.324 6.852 0.144 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.180 4.240 1.737 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.737 5.177 1.282 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.026 4.760 2.988 1.00 0.42 H new ATOM 1112 N SER A 75 0.212 8.991 4.550 1.00 0.15 N ATOM 1113 CA SER A 75 1.123 9.789 5.375 1.00 0.22 C ATOM 1114 C SER A 75 2.586 9.683 4.923 1.00 0.15 C ATOM 1115 O SER A 75 2.934 8.795 4.151 1.00 0.12 O ATOM 1116 CB SER A 75 0.989 9.361 6.836 1.00 0.35 C ATOM 1117 OG SER A 75 0.944 7.946 6.949 1.00 0.98 O ATOM 0 H SER A 75 0.533 8.043 4.354 1.00 0.15 H new ATOM 0 HA SER A 75 0.838 10.835 5.260 1.00 0.22 H new ATOM 0 HB2 SER A 75 1.830 9.749 7.411 1.00 0.35 H new ATOM 0 HB3 SER A 75 0.084 9.793 7.264 1.00 0.35 H new ATOM 0 HG SER A 75 0.860 7.696 7.893 1.00 0.98 H new ATOM 1123 N SER A 76 3.437 10.581 5.414 1.00 0.21 N ATOM 1124 CA SER A 76 4.846 10.632 5.012 1.00 0.22 C ATOM 1125 C SER A 76 5.599 9.357 5.405 1.00 0.18 C ATOM 1126 O SER A 76 6.257 8.726 4.575 1.00 0.23 O ATOM 1127 CB SER A 76 5.510 11.853 5.651 1.00 0.31 C ATOM 1128 OG SER A 76 5.244 11.895 7.044 1.00 1.32 O ATOM 0 H SER A 76 3.174 11.291 6.098 1.00 0.21 H new ATOM 0 HA SER A 76 4.887 10.711 3.926 1.00 0.22 H new ATOM 0 HB2 SER A 76 6.586 11.818 5.482 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.142 12.763 5.178 1.00 0.31 H new ATOM 0 HG SER A 76 5.678 12.681 7.436 1.00 1.32 H new ATOM 1134 N THR A 77 5.457 8.963 6.662 1.00 0.15 N ATOM 1135 CA THR A 77 6.146 7.797 7.189 1.00 0.13 C ATOM 1136 C THR A 77 5.173 6.643 7.238 1.00 0.10 C ATOM 1137 O THR A 77 5.237 5.772 8.092 1.00 0.11 O ATOM 1138 CB THR A 77 6.725 8.070 8.586 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.730 8.676 9.425 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.934 8.981 8.476 1.00 0.21 C ATOM 0 H THR A 77 4.864 9.440 7.341 1.00 0.15 H new ATOM 0 HA THR A 77 6.983 7.553 6.535 1.00 0.13 H new ATOM 0 HB THR A 77 7.031 7.123 9.031 1.00 0.18 H new ATOM 0 HG1 THR A 77 6.109 8.844 10.313 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.339 9.170 9.470 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.695 8.503 7.859 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.638 9.925 8.019 1.00 0.21 H new ATOM 1148 N LEU A 78 4.269 6.689 6.283 1.00 0.08 N ATOM 1149 CA LEU A 78 3.198 5.728 6.110 1.00 0.06 C ATOM 1150 C LEU A 78 3.702 4.289 6.239 1.00 0.05 C ATOM 1151 O LEU A 78 3.250 3.530 7.099 1.00 0.06 O ATOM 1152 CB LEU A 78 2.619 5.990 4.718 1.00 0.06 C ATOM 1153 CG LEU A 78 1.360 5.241 4.314 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.703 4.012 3.495 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.532 4.902 5.536 1.00 0.09 C ATOM 0 H LEU A 78 4.259 7.426 5.577 1.00 0.08 H new ATOM 0 HA LEU A 78 2.441 5.845 6.885 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.412 7.057 4.638 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.393 5.760 3.986 1.00 0.06 H new ATOM 0 HG LEU A 78 0.754 5.887 3.679 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.786 3.492 3.217 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.237 4.313 2.593 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.333 3.346 4.085 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.366 4.366 5.230 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.117 4.275 6.209 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.249 5.821 6.050 1.00 0.09 H new ATOM 1167 N ILE A 79 4.642 3.935 5.384 1.00 0.05 N ATOM 1168 CA ILE A 79 5.192 2.584 5.341 1.00 0.05 C ATOM 1169 C ILE A 79 6.204 2.321 6.448 1.00 0.06 C ATOM 1170 O ILE A 79 6.871 1.288 6.463 1.00 0.07 O ATOM 1171 CB ILE A 79 5.855 2.344 3.985 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.054 3.261 3.792 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.871 2.568 2.858 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.536 3.292 2.369 1.00 0.05 C ATOM 0 H ILE A 79 5.049 4.571 4.698 1.00 0.05 H new ATOM 0 HA ILE A 79 4.360 1.896 5.492 1.00 0.05 H new ATOM 0 HB ILE A 79 6.193 1.308 3.967 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.788 4.271 4.103 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.866 2.931 4.440 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.365 2.391 1.903 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.032 1.880 2.965 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.505 3.594 2.893 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.392 3.962 2.289 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.831 2.288 2.063 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.735 3.649 1.721 1.00 0.05 H new ATOM 1186 N PHE A 80 6.319 3.254 7.368 1.00 0.08 N ATOM 1187 CA PHE A 80 7.161 3.070 8.528 1.00 0.10 C ATOM 1188 C PHE A 80 6.301 3.154 9.773 1.00 0.12 C ATOM 1189 O PHE A 80 6.732 2.845 10.881 1.00 0.19 O ATOM 1190 CB PHE A 80 8.278 4.106 8.539 1.00 0.11 C ATOM 1191 CG PHE A 80 9.183 3.978 7.346 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.487 5.089 6.568 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.745 2.758 7.016 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.335 4.980 5.483 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.591 2.643 5.931 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.822 3.730 5.116 1.00 0.14 C ATOM 0 H PHE A 80 5.837 4.152 7.334 1.00 0.08 H new ATOM 0 HA PHE A 80 7.635 2.089 8.498 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.844 5.106 8.558 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.864 3.996 9.451 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.056 6.048 6.814 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.520 1.887 7.613 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.618 5.859 4.924 1.00 0.14 H new ATOM 0 HE2 PHE A 80 11.073 1.700 5.721 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.378 3.612 4.198 1.00 0.14 H new ATOM 1206 N ASP A 81 5.066 3.584 9.560 1.00 0.11 N ATOM 1207 CA ASP A 81 4.040 3.525 10.575 1.00 0.13 C ATOM 1208 C ASP A 81 3.435 2.144 10.514 1.00 0.10 C ATOM 1209 O ASP A 81 3.081 1.535 11.522 1.00 0.12 O ATOM 1210 CB ASP A 81 2.949 4.557 10.303 1.00 0.18 C ATOM 1211 CG ASP A 81 2.340 5.106 11.577 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.167 4.777 11.868 1.00 0.89 O ATOM 1213 OD2 ASP A 81 3.031 5.855 12.299 1.00 0.82 O ATOM 0 H ASP A 81 4.753 3.983 8.675 1.00 0.11 H new ATOM 0 HA ASP A 81 4.471 3.736 11.554 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.367 5.378 9.721 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.166 4.102 9.696 1.00 0.18 H new ATOM 1218 N HIS A 82 3.324 1.681 9.281 1.00 0.06 N ATOM 1219 CA HIS A 82 2.833 0.368 8.963 1.00 0.05 C ATOM 1220 C HIS A 82 3.929 -0.345 8.201 1.00 0.05 C ATOM 1221 O HIS A 82 4.198 -0.031 7.046 1.00 0.05 O ATOM 1222 CB HIS A 82 1.560 0.494 8.132 1.00 0.05 C ATOM 1223 CG HIS A 82 0.599 1.465 8.733 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.448 2.792 8.520 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.274 1.136 9.743 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.500 3.242 9.405 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.919 2.219 10.130 1.00 0.11 N flip ATOM 0 H HIS A 82 3.581 2.228 8.459 1.00 0.06 H new ATOM 0 HA HIS A 82 2.583 -0.200 9.859 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.816 0.814 7.122 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.084 -0.483 8.046 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.410 0.147 10.154 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.846 4.261 9.494 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.624 2.261 10.866 1.00 0.11 H new ATOM 1236 N PRO A 83 4.569 -1.303 8.859 1.00 0.05 N ATOM 1237 CA PRO A 83 5.860 -1.848 8.433 1.00 0.06 C ATOM 1238 C PRO A 83 5.847 -2.491 7.058 1.00 0.05 C ATOM 1239 O PRO A 83 6.772 -2.304 6.275 1.00 0.06 O ATOM 1240 CB PRO A 83 6.172 -2.901 9.503 1.00 0.08 C ATOM 1241 CG PRO A 83 4.848 -3.236 10.104 1.00 0.09 C ATOM 1242 CD PRO A 83 4.067 -1.958 10.070 1.00 0.06 C ATOM 0 HA PRO A 83 6.600 -1.052 8.344 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.643 -3.782 9.066 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.860 -2.511 10.253 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.345 -4.020 9.537 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.960 -3.602 11.125 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.994 -2.141 10.016 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.242 -1.353 10.960 1.00 0.06 H new ATOM 1250 N THR A 84 4.811 -3.246 6.758 1.00 0.04 N ATOM 1251 CA THR A 84 4.798 -4.025 5.554 1.00 0.04 C ATOM 1252 C THR A 84 3.676 -3.585 4.655 1.00 0.03 C ATOM 1253 O THR A 84 2.721 -2.963 5.108 1.00 0.03 O ATOM 1254 CB THR A 84 4.633 -5.515 5.878 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.363 -5.737 6.504 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.737 -5.987 6.808 1.00 0.07 C ATOM 0 H THR A 84 3.973 -3.332 7.334 1.00 0.04 H new ATOM 0 HA THR A 84 5.749 -3.872 5.044 1.00 0.04 H new ATOM 0 HB THR A 84 4.690 -6.078 4.946 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.428 -6.501 7.114 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.601 -7.046 7.025 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.705 -5.836 6.330 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.698 -5.418 7.737 1.00 0.07 H new ATOM 1264 N PRO A 85 3.780 -3.894 3.360 1.00 0.04 N ATOM 1265 CA PRO A 85 2.690 -3.679 2.418 1.00 0.03 C ATOM 1266 C PRO A 85 1.438 -4.408 2.874 1.00 0.04 C ATOM 1267 O PRO A 85 0.332 -4.126 2.435 1.00 0.04 O ATOM 1268 CB PRO A 85 3.214 -4.268 1.107 1.00 0.04 C ATOM 1269 CG PRO A 85 4.696 -4.311 1.249 1.00 0.05 C ATOM 1270 CD PRO A 85 4.981 -4.446 2.716 1.00 0.04 C ATOM 0 HA PRO A 85 2.414 -2.629 2.325 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.808 -5.265 0.936 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.920 -3.653 0.256 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.114 -5.151 0.694 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.150 -3.405 0.848 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.143 -5.486 2.998 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.877 -3.895 3.002 1.00 0.04 H new ATOM 1278 N HIS A 86 1.637 -5.333 3.786 1.00 0.04 N ATOM 1279 CA HIS A 86 0.540 -6.033 4.424 1.00 0.04 C ATOM 1280 C HIS A 86 -0.127 -5.098 5.421 1.00 0.04 C ATOM 1281 O HIS A 86 -1.344 -4.935 5.424 1.00 0.06 O ATOM 1282 CB HIS A 86 1.070 -7.294 5.114 1.00 0.06 C ATOM 1283 CG HIS A 86 0.272 -7.758 6.302 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.592 -8.829 6.269 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.248 -7.292 7.574 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -1.113 -9.004 7.471 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.618 -8.087 8.280 1.00 0.16 N ATOM 0 H HIS A 86 2.561 -5.622 4.107 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.199 -6.339 3.683 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.105 -8.101 4.383 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.095 -7.110 5.435 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.806 -6.452 7.960 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.824 -9.769 7.745 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.843 -7.986 9.270 1.00 0.16 H new ATOM 1296 N ALA A 87 0.706 -4.463 6.236 1.00 0.03 N ATOM 1297 CA ALA A 87 0.240 -3.564 7.285 1.00 0.03 C ATOM 1298 C ALA A 87 -0.285 -2.287 6.679 1.00 0.03 C ATOM 1299 O ALA A 87 -1.092 -1.570 7.267 1.00 0.06 O ATOM 1300 CB ALA A 87 1.373 -3.247 8.245 1.00 0.04 C ATOM 0 H ALA A 87 1.721 -4.556 6.189 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.564 -4.056 7.833 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.013 -2.575 9.024 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.733 -4.170 8.700 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.188 -2.769 7.701 1.00 0.04 H new ATOM 1306 N VAL A 88 0.186 -2.022 5.490 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.179 -0.830 4.772 1.00 0.03 C ATOM 1308 C VAL A 88 -1.461 -1.050 4.007 1.00 0.03 C ATOM 1309 O VAL A 88 -2.347 -0.205 4.019 1.00 0.04 O ATOM 1310 CB VAL A 88 0.934 -0.421 3.806 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.460 0.674 2.877 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.178 0.008 4.564 1.00 0.03 C ATOM 0 H VAL A 88 0.836 -2.629 4.990 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.328 -0.029 5.496 1.00 0.03 H new ATOM 0 HB VAL A 88 1.195 -1.289 3.200 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.267 0.950 2.198 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.393 0.318 2.300 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.164 1.545 3.462 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.955 0.294 3.855 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.939 0.858 5.204 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.534 -0.820 5.178 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.561 -2.192 3.355 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.761 -2.523 2.615 1.00 0.04 C ATOM 1324 C ALA A 89 -3.963 -2.553 3.534 1.00 0.04 C ATOM 1325 O ALA A 89 -5.016 -2.048 3.176 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.616 -3.848 1.900 1.00 0.04 C ATOM 0 H ALA A 89 -0.830 -2.902 3.323 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.912 -1.747 1.864 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.533 -4.069 1.354 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.781 -3.795 1.201 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.429 -4.636 2.629 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.808 -3.111 4.734 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.917 -3.135 5.674 1.00 0.05 C ATOM 1334 C GLU A 90 -5.146 -1.735 6.226 1.00 0.05 C ATOM 1335 O GLU A 90 -6.256 -1.371 6.605 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.651 -4.121 6.803 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.320 -3.903 7.482 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.104 -4.838 8.644 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.425 -4.457 9.788 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.623 -5.963 8.419 1.00 0.30 O ATOM 0 H GLU A 90 -2.946 -3.542 5.069 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.815 -3.464 5.152 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.447 -4.039 7.543 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.687 -5.136 6.407 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.519 -4.040 6.756 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.259 -2.873 7.833 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.079 -0.951 6.253 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.166 0.446 6.611 1.00 0.05 C ATOM 1349 C HIS A 91 -4.981 1.206 5.570 1.00 0.05 C ATOM 1350 O HIS A 91 -5.569 2.248 5.859 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.764 1.046 6.754 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.757 2.538 6.784 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.134 3.283 7.878 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.434 3.420 5.821 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.041 4.565 7.586 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.617 4.679 6.342 1.00 0.09 N ATOM 0 H HIS A 91 -3.136 -1.268 6.028 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.672 0.534 7.572 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.308 0.670 7.670 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.144 0.704 5.925 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.094 3.183 4.824 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.273 5.383 8.252 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.452 5.556 5.848 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.009 0.676 4.358 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.778 1.273 3.284 1.00 0.06 C ATOM 1367 C LEU A 92 -7.260 0.996 3.469 1.00 0.08 C ATOM 1368 O LEU A 92 -8.093 1.652 2.864 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.264 0.782 1.925 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.162 1.656 1.309 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.197 2.162 2.369 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.401 0.888 0.250 1.00 0.09 C ATOM 0 H LEU A 92 -4.505 -0.171 4.095 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.648 2.355 3.312 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.884 -0.233 2.039 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.102 0.732 1.230 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.648 2.516 0.848 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.430 2.777 1.899 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.741 2.758 3.102 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.727 1.314 2.868 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.625 1.525 -0.174 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.942 0.007 0.699 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.087 0.578 -0.538 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.566 0.062 4.365 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.952 -0.293 4.691 1.00 0.10 C ATOM 1386 C LEU A 93 -9.500 0.730 5.649 1.00 0.11 C ATOM 1387 O LEU A 93 -10.680 1.068 5.643 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.041 -1.666 5.348 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.912 -2.885 4.434 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.843 -2.677 3.379 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.582 -4.100 5.272 1.00 0.42 C ATOM 0 H LEU A 93 -6.868 -0.470 4.885 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.525 -0.316 3.764 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.262 -1.729 6.108 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -9.998 -1.732 5.866 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.861 -3.033 3.918 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.778 -3.563 2.747 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.099 -1.812 2.767 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.882 -2.506 3.864 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.489 -4.973 4.626 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.641 -3.935 5.797 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.378 -4.269 5.997 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.597 1.226 6.469 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.904 2.244 7.451 1.00 0.13 C ATOM 1405 C GLU A 94 -9.408 3.506 6.762 1.00 0.14 C ATOM 1406 O GLU A 94 -10.152 4.298 7.339 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.638 2.546 8.235 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.160 1.391 9.101 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.225 0.875 10.050 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.772 -0.217 9.802 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.540 1.576 11.038 1.00 0.64 O ATOM 0 H GLU A 94 -7.621 0.931 6.472 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.686 1.890 8.123 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.846 2.816 7.537 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.814 3.415 8.869 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.830 0.575 8.458 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.293 1.713 9.678 1.00 0.26 H new ATOM 1418 N GLN A 95 -8.992 3.675 5.519 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.360 4.826 4.721 1.00 0.14 C ATOM 1420 C GLN A 95 -10.740 4.626 4.096 1.00 0.15 C ATOM 1421 O GLN A 95 -11.437 5.582 3.756 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.319 4.975 3.618 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.904 4.680 4.081 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.337 5.761 4.966 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.631 6.941 4.798 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.543 5.354 5.933 1.00 0.13 N ATOM 0 H GLN A 95 -8.386 3.013 5.035 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.397 5.717 5.347 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.572 4.304 2.797 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.360 5.991 3.224 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.894 3.733 4.621 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.261 4.557 3.210 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.328 4.362 6.033 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.143 6.031 6.583 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.115 3.366 3.972 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.284 2.946 3.222 1.00 0.19 C ATOM 1437 C ILE A 96 -13.595 3.289 3.934 1.00 0.24 C ATOM 1438 O ILE A 96 -13.690 3.245 5.161 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.147 1.437 2.969 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.825 1.198 2.262 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.284 0.856 2.163 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.757 1.771 0.860 1.00 0.19 C ATOM 0 H ILE A 96 -10.606 2.592 4.398 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.328 3.488 2.277 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.180 0.929 3.933 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.023 1.632 2.859 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.641 0.125 2.213 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.122 -0.213 2.023 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.223 1.014 2.693 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.329 1.347 1.191 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.780 1.556 0.426 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.535 1.319 0.244 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.907 2.850 0.900 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.613 3.664 3.145 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.906 4.153 3.640 1.00 0.33 C ATOM 1456 C PRO A 97 -16.855 3.053 4.130 1.00 0.35 C ATOM 1457 O PRO A 97 -17.732 2.597 3.391 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.486 4.829 2.402 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.968 4.005 1.287 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.569 3.661 1.674 1.00 0.28 C ATOM 0 HA PRO A 97 -15.781 4.793 4.514 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.576 4.838 2.422 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.160 5.866 2.320 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.570 3.107 1.148 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.993 4.555 0.346 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.271 2.688 1.283 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.855 4.391 1.292 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.685 2.634 5.374 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.620 1.699 5.988 1.00 0.39 C ATOM 1470 C GLY A 98 -17.362 0.253 5.610 1.00 0.38 C ATOM 1471 O GLY A 98 -17.197 -0.603 6.477 1.00 0.42 O ATOM 0 H GLY A 98 -15.914 2.923 5.977 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.563 1.799 7.072 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.635 1.968 5.696 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.341 -0.014 4.311 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.073 -1.353 3.783 1.00 0.34 C ATOM 1477 C ILE A 99 -15.736 -1.897 4.272 1.00 0.37 C ATOM 1478 O ILE A 99 -15.557 -3.108 4.410 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.055 -1.349 2.243 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.621 0.025 1.735 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.418 -1.729 1.690 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.842 -0.013 0.443 1.00 0.29 C ATOM 0 H ILE A 99 -17.509 0.688 3.591 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.878 -1.992 4.146 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.337 -2.092 1.894 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.507 0.645 1.595 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.012 0.507 2.500 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.384 -1.720 0.601 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.686 -2.727 2.037 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.163 -1.013 2.035 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.572 1.002 0.151 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.937 -0.604 0.581 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.454 -0.464 -0.338 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.804 -0.998 4.525 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.488 -1.392 4.957 1.00 0.28 C ATOM 1496 C GLY A 100 -13.156 -0.808 6.312 1.00 0.56 C ATOM 1497 O GLY A 100 -12.372 -1.425 7.065 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.701 0.267 6.642 1.00 1.31 O ATOM 0 H GLY A 100 -14.939 0.009 4.437 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.429 -2.479 5.003 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.749 -1.063 4.226 1.00 0.28 H new