USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 464 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 39 ASN : amide:sc= -9.36! C(o=-14!,f=-9.7!) USER MOD Set 1.2: A 48 GLN : amide:sc= -4.98! C(o=-14!,f=-9.7!) USER MOD Set 2.1: A 25 ASN : amide:sc= -1.83! C(o=-4.5!,f=-7.2!) USER MOD Set 2.2: A 38 CYS SG : rot -117:sc= -2.63 USER MOD Set 3.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 16 HIS : no HD1:sc= -3.14! C(o=-3.1!,f=-7.4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.0416 (180deg=-0.588) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.2) USER MOD Single : A 17 ASN : amide:sc= -2.35! K(o=-2.3!,f=-0.72) USER MOD Single : A 23 TYR OH : rot 120:sc= -2.2! USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.355 USER MOD Single : A 43 CYS SG : rot -45:sc= 0.405 USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 46 THR OG1 : rot 49:sc= 1.19 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -42:sc= 0.404 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.528 USER MOD Single : A 61 HIS : no HD1:sc= -4.03! C(o=-4!,f=-7.6!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot -46:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.341 -0.616 0.551 1.00 0.00 N ATOM 50 CA VAL A 4 6.296 -1.265 1.330 1.00 0.00 C ATOM 51 C VAL A 4 5.827 -0.360 2.464 1.00 0.00 C ATOM 52 O VAL A 4 4.813 -0.624 3.107 1.00 0.00 O ATOM 53 CB VAL A 4 6.848 -2.557 1.919 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.106 -3.566 0.797 1.00 0.00 C ATOM 55 CG2 VAL A 4 8.158 -2.266 2.667 1.00 0.00 C ATOM 0 HA VAL A 4 5.449 -1.475 0.677 1.00 0.00 H new ATOM 0 HB VAL A 4 6.122 -2.974 2.616 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.501 -4.489 1.221 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.172 -3.777 0.275 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.829 -3.152 0.094 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.550 -3.192 3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.886 -1.844 1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.968 -1.555 3.471 1.00 0.00 H new ATOM 65 N TYR A 5 6.574 0.710 2.702 1.00 0.00 N ATOM 66 CA TYR A 5 6.229 1.646 3.768 1.00 0.00 C ATOM 67 C TYR A 5 4.856 2.266 3.517 1.00 0.00 C ATOM 68 O TYR A 5 4.037 2.375 4.429 1.00 0.00 O ATOM 69 CB TYR A 5 7.276 2.758 3.844 1.00 0.00 C ATOM 70 CG TYR A 5 8.649 2.172 3.654 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.144 1.943 2.367 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.430 1.864 4.767 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.424 1.405 2.197 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.708 1.327 4.603 1.00 0.00 C ATOM 75 CZ TYR A 5 11.208 1.097 3.315 1.00 0.00 C ATOM 76 OH TYR A 5 12.470 0.562 3.147 1.00 0.00 O ATOM 0 H TYR A 5 7.415 0.952 2.178 1.00 0.00 H new ATOM 0 HA TYR A 5 6.205 1.098 4.710 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.081 3.508 3.078 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.215 3.263 4.808 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.539 2.181 1.505 1.00 0.00 H new ATOM 0 HD2 TYR A 5 9.045 2.042 5.760 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.807 1.227 1.203 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.310 1.089 5.468 1.00 0.00 H new ATOM 0 HH TYR A 5 12.879 0.408 4.024 1.00 0.00 H new ATOM 86 N LYS A 6 4.614 2.673 2.275 1.00 0.00 N ATOM 87 CA LYS A 6 3.339 3.284 1.919 1.00 0.00 C ATOM 88 C LYS A 6 2.189 2.321 2.189 1.00 0.00 C ATOM 89 O LYS A 6 1.146 2.715 2.711 1.00 0.00 O ATOM 90 CB LYS A 6 3.344 3.670 0.437 1.00 0.00 C ATOM 91 CG LYS A 6 2.055 4.421 0.099 1.00 0.00 C ATOM 92 CD LYS A 6 2.092 4.871 -1.363 1.00 0.00 C ATOM 93 CE LYS A 6 0.827 5.668 -1.685 1.00 0.00 C ATOM 94 NZ LYS A 6 -0.375 4.814 -1.456 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.278 2.592 1.505 1.00 0.00 H new ATOM 0 HA LYS A 6 3.201 4.177 2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.210 4.295 0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.430 2.777 -0.182 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.192 3.778 0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.943 5.285 0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.976 5.483 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.165 4.004 -2.019 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.777 6.559 -1.059 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.853 6.007 -2.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.193 5.226 -1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.196 3.857 -1.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.576 4.763 -0.437 1.00 0.00 H new ATOM 108 N GLY A 7 2.387 1.056 1.832 1.00 0.00 N ATOM 109 CA GLY A 7 1.358 0.044 2.042 1.00 0.00 C ATOM 110 C GLY A 7 1.089 -0.163 3.528 1.00 0.00 C ATOM 111 O GLY A 7 -0.043 -0.426 3.934 1.00 0.00 O ATOM 0 H GLY A 7 3.243 0.709 1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.438 0.346 1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.672 -0.897 1.591 1.00 0.00 H new ATOM 115 N GLN A 8 2.137 -0.052 4.339 1.00 0.00 N ATOM 116 CA GLN A 8 2.003 -0.238 5.781 1.00 0.00 C ATOM 117 C GLN A 8 1.335 0.969 6.429 1.00 0.00 C ATOM 118 O GLN A 8 0.449 0.828 7.274 1.00 0.00 O ATOM 119 CB GLN A 8 3.382 -0.452 6.407 1.00 0.00 C ATOM 120 CG GLN A 8 3.935 -1.804 5.957 1.00 0.00 C ATOM 121 CD GLN A 8 5.353 -1.987 6.487 1.00 0.00 C ATOM 122 OE1 GLN A 8 6.264 -1.261 6.085 1.00 0.00 O ATOM 123 NE2 GLN A 8 5.594 -2.913 7.372 1.00 0.00 N ATOM 0 H GLN A 8 3.083 0.164 4.025 1.00 0.00 H new ATOM 0 HA GLN A 8 1.379 -1.115 5.953 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.058 0.349 6.108 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.310 -0.419 7.494 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.295 -2.608 6.321 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.934 -1.863 4.869 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.837 -3.512 7.702 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.539 -3.039 7.734 1.00 0.00 H new ATOM 132 N LEU A 9 1.770 2.155 6.030 1.00 0.00 N ATOM 133 CA LEU A 9 1.217 3.384 6.586 1.00 0.00 C ATOM 134 C LEU A 9 -0.247 3.493 6.252 1.00 0.00 C ATOM 135 O LEU A 9 -1.052 3.903 7.084 1.00 0.00 O ATOM 136 CB LEU A 9 1.973 4.606 6.044 1.00 0.00 C ATOM 137 CG LEU A 9 1.465 5.894 6.720 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.746 5.858 8.237 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.164 7.106 6.085 1.00 0.00 C ATOM 0 H LEU A 9 2.498 2.294 5.329 1.00 0.00 H new ATOM 0 HA LEU A 9 1.331 3.356 7.670 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.042 4.490 6.224 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.838 4.676 4.965 1.00 0.00 H new ATOM 0 HG LEU A 9 0.388 5.973 6.574 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.380 6.776 8.697 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.238 5.002 8.681 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.819 5.770 8.406 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.809 8.021 6.559 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.241 7.019 6.225 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.939 7.139 5.019 1.00 0.00 H new ATOM 151 N GLN A 10 -0.596 3.131 5.038 1.00 0.00 N ATOM 152 CA GLN A 10 -1.976 3.213 4.633 1.00 0.00 C ATOM 153 C GLN A 10 -2.830 2.225 5.419 1.00 0.00 C ATOM 154 O GLN A 10 -3.954 2.539 5.814 1.00 0.00 O ATOM 155 CB GLN A 10 -2.093 2.931 3.134 1.00 0.00 C ATOM 156 CG GLN A 10 -3.550 3.069 2.684 1.00 0.00 C ATOM 157 CD GLN A 10 -3.634 2.955 1.163 1.00 0.00 C ATOM 158 OE1 GLN A 10 -4.155 3.850 0.500 1.00 0.00 O ATOM 159 NE2 GLN A 10 -3.144 1.900 0.566 1.00 0.00 N ATOM 0 H GLN A 10 0.046 2.783 4.326 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.339 4.220 4.840 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.465 3.625 2.576 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.731 1.926 2.916 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.159 2.295 3.150 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.951 4.029 3.009 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.712 1.158 1.116 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.194 1.819 -0.450 1.00 0.00 H new ATOM 168 N ALA A 11 -2.294 1.031 5.639 1.00 0.00 N ATOM 169 CA ALA A 11 -3.018 0.005 6.374 1.00 0.00 C ATOM 170 C ALA A 11 -3.211 0.426 7.825 1.00 0.00 C ATOM 171 O ALA A 11 -4.273 0.206 8.410 1.00 0.00 O ATOM 172 CB ALA A 11 -2.244 -1.314 6.318 1.00 0.00 C ATOM 0 H ALA A 11 -1.366 0.751 5.321 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.998 -0.129 5.915 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.790 -2.080 6.870 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.131 -1.626 5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.259 -1.177 6.765 1.00 0.00 H new ATOM 178 N TYR A 12 -2.177 1.032 8.402 1.00 0.00 N ATOM 179 CA TYR A 12 -2.238 1.480 9.788 1.00 0.00 C ATOM 180 C TYR A 12 -3.313 2.545 9.962 1.00 0.00 C ATOM 181 O TYR A 12 -4.128 2.468 10.877 1.00 0.00 O ATOM 182 CB TYR A 12 -0.886 2.050 10.216 1.00 0.00 C ATOM 183 CG TYR A 12 -0.969 2.506 11.654 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.711 1.598 12.689 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.301 3.834 11.954 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.785 2.017 14.022 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.374 4.251 13.290 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.116 3.342 14.323 1.00 0.00 C ATOM 189 OH TYR A 12 -1.186 3.755 15.637 1.00 0.00 O ATOM 0 H TYR A 12 -1.291 1.223 7.933 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.486 0.622 10.412 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.109 1.294 10.107 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.611 2.886 9.573 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.455 0.575 12.458 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.500 4.535 11.157 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.586 1.316 14.819 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.629 5.274 13.523 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.427 4.704 15.669 1.00 0.00 H new ATOM 199 N ALA A 13 -3.308 3.540 9.077 1.00 0.00 N ATOM 200 CA ALA A 13 -4.288 4.616 9.145 1.00 0.00 C ATOM 201 C ALA A 13 -5.696 4.047 9.195 1.00 0.00 C ATOM 202 O ALA A 13 -6.553 4.545 9.924 1.00 0.00 O ATOM 203 CB ALA A 13 -4.151 5.520 7.921 1.00 0.00 C ATOM 0 H ALA A 13 -2.640 3.621 8.310 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.105 5.195 10.050 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.886 6.323 7.977 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.149 5.947 7.895 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.320 4.936 7.016 1.00 0.00 H new ATOM 209 N LEU A 14 -5.932 3.003 8.411 1.00 0.00 N ATOM 210 CA LEU A 14 -7.249 2.383 8.376 1.00 0.00 C ATOM 211 C LEU A 14 -7.595 1.790 9.739 1.00 0.00 C ATOM 212 O LEU A 14 -8.714 1.944 10.224 1.00 0.00 O ATOM 213 CB LEU A 14 -7.282 1.275 7.317 1.00 0.00 C ATOM 214 CG LEU A 14 -8.683 0.632 7.252 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.710 1.637 6.706 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.626 -0.601 6.344 1.00 0.00 C ATOM 0 H LEU A 14 -5.239 2.573 7.799 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.982 3.149 8.123 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.019 1.687 6.343 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.537 0.515 7.554 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.990 0.337 8.255 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.693 1.168 6.667 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.750 2.508 7.360 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.416 1.949 5.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.613 -1.061 6.293 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.313 -0.302 5.344 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.912 -1.318 6.749 1.00 0.00 H new ATOM 228 N GLN A 15 -6.637 1.094 10.340 1.00 0.00 N ATOM 229 CA GLN A 15 -6.867 0.465 11.634 1.00 0.00 C ATOM 230 C GLN A 15 -6.981 1.508 12.739 1.00 0.00 C ATOM 231 O GLN A 15 -7.822 1.397 13.631 1.00 0.00 O ATOM 232 CB GLN A 15 -5.720 -0.495 11.956 1.00 0.00 C ATOM 233 CG GLN A 15 -6.080 -1.342 13.181 1.00 0.00 C ATOM 234 CD GLN A 15 -7.210 -2.306 12.835 1.00 0.00 C ATOM 235 OE1 GLN A 15 -7.070 -3.124 11.927 1.00 0.00 O ATOM 236 NE2 GLN A 15 -8.328 -2.258 13.507 1.00 0.00 N ATOM 0 H GLN A 15 -5.703 0.952 9.956 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.806 -0.086 11.580 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.524 -1.141 11.101 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.806 0.067 12.147 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.206 -1.899 13.518 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.382 -0.695 14.005 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.442 -1.579 14.260 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.088 -2.900 13.280 1.00 0.00 H new ATOM 245 N HIS A 16 -6.127 2.522 12.677 1.00 0.00 N ATOM 246 CA HIS A 16 -6.135 3.575 13.683 1.00 0.00 C ATOM 247 C HIS A 16 -7.334 4.495 13.487 1.00 0.00 C ATOM 248 O HIS A 16 -7.682 5.269 14.377 1.00 0.00 O ATOM 249 CB HIS A 16 -4.841 4.383 13.591 1.00 0.00 C ATOM 250 CG HIS A 16 -4.796 5.388 14.708 1.00 0.00 C ATOM 251 ND1 HIS A 16 -5.569 6.540 14.699 1.00 0.00 N ATOM 252 CD2 HIS A 16 -4.076 5.429 15.875 1.00 0.00 C ATOM 253 CE1 HIS A 16 -5.298 7.218 15.832 1.00 0.00 C ATOM 254 NE2 HIS A 16 -4.394 6.584 16.583 1.00 0.00 N ATOM 0 H HIS A 16 -5.425 2.637 11.946 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.208 3.116 14.669 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.980 3.718 13.651 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.785 4.891 12.628 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.369 4.678 16.196 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.756 8.159 16.100 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.017 6.882 17.483 1.00 0.00 H new ATOM 262 N ASN A 17 -7.982 4.393 12.328 1.00 0.00 N ATOM 263 CA ASN A 17 -9.163 5.208 12.055 1.00 0.00 C ATOM 264 C ASN A 17 -8.877 6.699 12.236 1.00 0.00 C ATOM 265 O ASN A 17 -9.383 7.329 13.167 1.00 0.00 O ATOM 266 CB ASN A 17 -10.305 4.795 12.974 1.00 0.00 C ATOM 267 CG ASN A 17 -10.663 3.335 12.727 1.00 0.00 C ATOM 268 OD1 ASN A 17 -10.926 2.593 13.672 1.00 0.00 O ATOM 269 ND2 ASN A 17 -10.689 2.875 11.505 1.00 0.00 N ATOM 0 H ASN A 17 -7.714 3.763 11.572 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.444 5.041 11.015 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.016 4.937 14.015 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.175 5.428 12.796 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.928 1.898 11.333 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.471 3.492 10.723 1.00 0.00 H new ATOM 276 N LEU A 18 -8.066 7.254 11.342 1.00 0.00 N ATOM 277 CA LEU A 18 -7.718 8.675 11.401 1.00 0.00 C ATOM 278 C LEU A 18 -7.518 9.232 9.990 1.00 0.00 C ATOM 279 O LEU A 18 -7.424 8.480 9.019 1.00 0.00 O ATOM 280 CB LEU A 18 -6.434 8.863 12.262 1.00 0.00 C ATOM 281 CG LEU A 18 -5.148 8.888 11.399 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.943 9.252 12.266 1.00 0.00 C ATOM 283 CD2 LEU A 18 -4.929 7.514 10.785 1.00 0.00 C ATOM 0 H LEU A 18 -7.637 6.746 10.569 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.534 9.227 11.867 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.509 9.793 12.825 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.365 8.054 12.990 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.260 9.633 10.611 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.043 9.267 11.651 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.097 10.236 12.708 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.828 8.512 13.058 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.025 7.527 10.177 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.822 6.774 11.578 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.783 7.255 10.160 1.00 0.00 H new ATOM 295 N GLU A 19 -7.414 10.555 9.902 1.00 0.00 N ATOM 296 CA GLU A 19 -7.178 11.220 8.625 1.00 0.00 C ATOM 297 C GLU A 19 -6.118 10.472 7.832 1.00 0.00 C ATOM 298 O GLU A 19 -5.056 10.131 8.354 1.00 0.00 O ATOM 299 CB GLU A 19 -6.699 12.651 8.874 1.00 0.00 C ATOM 300 CG GLU A 19 -7.809 13.456 9.548 1.00 0.00 C ATOM 301 CD GLU A 19 -8.982 13.625 8.590 1.00 0.00 C ATOM 302 OE1 GLU A 19 -8.751 14.054 7.472 1.00 0.00 O ATOM 303 OE2 GLU A 19 -10.094 13.319 8.987 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.489 11.187 10.699 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.109 11.233 8.058 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.809 12.642 9.504 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.418 13.120 7.931 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.139 12.949 10.455 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.430 14.433 9.849 1.00 0.00 H new ATOM 310 N LEU A 20 -6.420 10.214 6.573 1.00 0.00 N ATOM 311 CA LEU A 20 -5.495 9.493 5.707 1.00 0.00 C ATOM 312 C LEU A 20 -4.123 10.167 5.701 1.00 0.00 C ATOM 313 O LEU A 20 -4.018 11.376 5.911 1.00 0.00 O ATOM 314 CB LEU A 20 -6.060 9.441 4.276 1.00 0.00 C ATOM 315 CG LEU A 20 -7.051 8.284 4.153 1.00 0.00 C ATOM 316 CD1 LEU A 20 -8.173 8.474 5.173 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.637 8.264 2.740 1.00 0.00 C ATOM 0 H LEU A 20 -7.294 10.490 6.125 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.378 8.479 6.089 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.554 10.382 4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.249 9.315 3.559 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.541 7.340 4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.883 7.651 5.090 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.752 8.490 6.178 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.685 9.417 4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.344 7.439 2.651 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.151 9.205 2.546 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.834 8.133 2.015 1.00 0.00 H new ATOM 329 N PRO A 21 -3.076 9.410 5.463 1.00 0.00 N ATOM 330 CA PRO A 21 -1.688 9.954 5.422 1.00 0.00 C ATOM 331 C PRO A 21 -1.477 10.896 4.245 1.00 0.00 C ATOM 332 O PRO A 21 -2.079 10.730 3.181 1.00 0.00 O ATOM 333 CB PRO A 21 -0.801 8.703 5.293 1.00 0.00 C ATOM 334 CG PRO A 21 -1.689 7.661 4.689 1.00 0.00 C ATOM 335 CD PRO A 21 -3.098 7.958 5.207 1.00 0.00 C ATOM 0 HA PRO A 21 -1.458 10.549 6.306 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.066 8.897 4.662 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.423 8.385 6.265 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.656 7.703 3.600 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.369 6.660 4.979 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.859 7.692 4.473 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.319 7.395 6.114 1.00 0.00 H new ATOM 343 N VAL A 22 -0.606 11.879 4.446 1.00 0.00 N ATOM 344 CA VAL A 22 -0.294 12.849 3.398 1.00 0.00 C ATOM 345 C VAL A 22 1.220 13.036 3.272 1.00 0.00 C ATOM 346 O VAL A 22 1.921 13.230 4.265 1.00 0.00 O ATOM 347 CB VAL A 22 -0.958 14.198 3.713 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.490 15.260 2.712 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.481 14.056 3.627 1.00 0.00 C ATOM 0 H VAL A 22 -0.104 12.027 5.322 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.681 12.470 2.452 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.675 14.504 4.720 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.966 16.213 2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.592 15.370 2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.763 14.954 1.702 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.949 15.015 3.851 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.761 13.742 2.622 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.818 13.311 4.347 1.00 0.00 H new ATOM 359 N TYR A 23 1.706 12.984 2.033 1.00 0.00 N ATOM 360 CA TYR A 23 3.123 13.157 1.748 1.00 0.00 C ATOM 361 C TYR A 23 3.372 14.505 1.083 1.00 0.00 C ATOM 362 O TYR A 23 2.512 15.034 0.378 1.00 0.00 O ATOM 363 CB TYR A 23 3.594 12.055 0.828 1.00 0.00 C ATOM 364 CG TYR A 23 3.578 10.748 1.583 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.366 10.140 1.907 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.780 10.152 1.957 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.359 8.928 2.604 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.780 8.940 2.654 1.00 0.00 C ATOM 369 CZ TYR A 23 3.567 8.324 2.978 1.00 0.00 C ATOM 370 OH TYR A 23 3.562 7.123 3.664 1.00 0.00 O ATOM 0 H TYR A 23 1.131 12.822 1.206 1.00 0.00 H new ATOM 0 HA TYR A 23 3.674 13.117 2.688 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.948 11.993 -0.047 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.600 12.269 0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.434 10.604 1.620 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.717 10.628 1.707 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.420 8.456 2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.714 8.481 2.941 1.00 0.00 H new ATOM 0 HH TYR A 23 4.038 6.445 3.140 1.00 0.00 H new ATOM 380 N ALA A 24 4.566 15.045 1.297 1.00 0.00 N ATOM 381 CA ALA A 24 4.953 16.327 0.705 1.00 0.00 C ATOM 382 C ALA A 24 6.262 16.156 -0.053 1.00 0.00 C ATOM 383 O ALA A 24 7.209 15.573 0.469 1.00 0.00 O ATOM 384 CB ALA A 24 5.131 17.385 1.805 1.00 0.00 C ATOM 0 H ALA A 24 5.287 14.616 1.877 1.00 0.00 H new ATOM 0 HA ALA A 24 4.171 16.656 0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.419 18.334 1.353 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.192 17.510 2.345 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.908 17.062 2.498 1.00 0.00 H new ATOM 390 N ASN A 25 6.304 16.656 -1.284 1.00 0.00 N ATOM 391 CA ASN A 25 7.502 16.546 -2.121 1.00 0.00 C ATOM 392 C ASN A 25 8.127 17.914 -2.355 1.00 0.00 C ATOM 393 O ASN A 25 7.423 18.887 -2.621 1.00 0.00 O ATOM 394 CB ASN A 25 7.121 15.941 -3.469 1.00 0.00 C ATOM 395 CG ASN A 25 6.672 14.497 -3.280 1.00 0.00 C ATOM 396 OD1 ASN A 25 7.325 13.730 -2.570 1.00 0.00 O ATOM 397 ND2 ASN A 25 5.584 14.079 -3.866 1.00 0.00 N ATOM 0 H ASN A 25 5.524 17.142 -1.727 1.00 0.00 H new ATOM 0 HA ASN A 25 8.224 15.911 -1.608 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.321 16.523 -3.926 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.972 15.981 -4.149 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.273 13.116 -3.737 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.045 14.715 -4.453 1.00 0.00 H new ATOM 404 N GLU A 26 9.458 17.981 -2.274 1.00 0.00 N ATOM 405 CA GLU A 26 10.174 19.239 -2.504 1.00 0.00 C ATOM 406 C GLU A 26 11.447 18.967 -3.305 1.00 0.00 C ATOM 407 O GLU A 26 12.027 17.884 -3.217 1.00 0.00 O ATOM 408 CB GLU A 26 10.532 19.896 -1.165 1.00 0.00 C ATOM 409 CG GLU A 26 9.252 20.165 -0.365 1.00 0.00 C ATOM 410 CD GLU A 26 8.364 21.153 -1.115 1.00 0.00 C ATOM 411 OE1 GLU A 26 8.888 21.870 -1.952 1.00 0.00 O ATOM 412 OE2 GLU A 26 7.174 21.172 -0.850 1.00 0.00 O1- ATOM 0 H GLU A 26 10.058 17.186 -2.053 1.00 0.00 H new ATOM 0 HA GLU A 26 9.531 19.916 -3.067 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.198 19.247 -0.597 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.067 20.829 -1.338 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.713 19.232 -0.201 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.505 20.564 0.617 1.00 0.00 H new ATOM 419 N ARG A 27 11.873 19.950 -4.097 1.00 0.00 N ATOM 420 CA ARG A 27 13.071 19.814 -4.915 1.00 0.00 C ATOM 421 C ARG A 27 14.065 20.893 -4.535 1.00 0.00 C ATOM 422 O ARG A 27 13.730 22.076 -4.517 1.00 0.00 O ATOM 423 CB ARG A 27 12.706 19.949 -6.396 1.00 0.00 C ATOM 424 CG ARG A 27 13.958 19.742 -7.247 1.00 0.00 C ATOM 425 CD ARG A 27 13.590 19.812 -8.727 1.00 0.00 C ATOM 426 NE ARG A 27 14.789 19.659 -9.544 1.00 0.00 N ATOM 427 CZ ARG A 27 15.554 20.708 -9.841 1.00 0.00 C ATOM 428 NH1 ARG A 27 15.239 21.892 -9.394 1.00 0.00 N ATOM 429 NH2 ARG A 27 16.621 20.551 -10.576 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.403 20.851 -4.188 1.00 0.00 H new ATOM 0 HA ARG A 27 13.515 18.833 -4.745 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.946 19.215 -6.663 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.280 20.934 -6.589 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.701 20.504 -7.010 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.409 18.776 -7.019 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.872 19.029 -8.970 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.109 20.765 -8.946 1.00 0.00 H new ATOM 0 HE ARG A 27 15.045 18.735 -9.893 1.00 0.00 H new ATOM 0 HH11 ARG A 27 14.407 22.015 -8.817 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.825 22.695 -9.621 1.00 0.00 H new ATOM 0 HH21 ARG A 27 16.869 19.625 -10.923 1.00 0.00 H new ATOM 0 HH22 ARG A 27 17.207 21.355 -10.803 1.00 0.00 H new ATOM 534 N ARG A 35 18.428 17.289 -5.263 1.00 0.00 N ATOM 535 CA ARG A 35 18.085 16.400 -4.151 1.00 0.00 C ATOM 536 C ARG A 35 16.592 16.474 -3.898 1.00 0.00 C ATOM 537 O ARG A 35 15.991 17.529 -4.083 1.00 0.00 O ATOM 538 CB ARG A 35 18.850 16.806 -2.894 1.00 0.00 C ATOM 539 CG ARG A 35 20.344 16.607 -3.134 1.00 0.00 C ATOM 540 CD ARG A 35 21.116 17.034 -1.890 1.00 0.00 C ATOM 541 NE ARG A 35 21.020 18.476 -1.705 1.00 0.00 N ATOM 542 CZ ARG A 35 21.610 19.078 -0.677 1.00 0.00 C ATOM 543 NH1 ARG A 35 22.290 18.373 0.184 1.00 0.00 N ATOM 544 NH2 ARG A 35 21.510 20.371 -0.531 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.362 15.377 -4.407 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.644 17.848 -2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.522 16.207 -2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.551 15.562 -3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.667 17.192 -3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.719 16.521 -1.014 1.00 0.00 H new ATOM 0 HD3 ARG A 35 22.162 16.742 -1.985 1.00 0.00 H new ATOM 0 HE ARG A 35 20.491 19.033 -2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 35 22.368 17.363 0.068 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.744 18.832 0.974 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.979 20.921 -1.206 1.00 0.00 H new ATOM 0 HH22 ARG A 35 21.963 20.832 0.258 1.00 0.00 H new ATOM 558 N PHE A 36 15.982 15.356 -3.491 1.00 0.00 N ATOM 559 CA PHE A 36 14.542 15.342 -3.248 1.00 0.00 C ATOM 560 C PHE A 36 14.226 15.156 -1.783 1.00 0.00 C ATOM 561 O PHE A 36 14.354 14.066 -1.249 1.00 0.00 O ATOM 562 CB PHE A 36 13.937 14.170 -3.994 1.00 0.00 C ATOM 563 CG PHE A 36 14.187 14.345 -5.455 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.275 15.060 -6.203 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.319 13.792 -6.052 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.471 15.231 -7.568 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.528 13.956 -7.420 1.00 0.00 C ATOM 568 CZ PHE A 36 14.600 14.675 -8.185 1.00 0.00 C ATOM 0 H PHE A 36 16.454 14.467 -3.326 1.00 0.00 H new ATOM 0 HA PHE A 36 14.136 16.296 -3.583 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.376 13.235 -3.646 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.866 14.112 -3.799 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.406 15.488 -5.726 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.031 13.239 -5.457 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.755 15.791 -8.152 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.403 13.530 -7.889 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.754 14.800 -9.247 1.00 0.00 H new ATOM 578 N ARG A 37 13.814 16.232 -1.134 1.00 0.00 N ATOM 579 CA ARG A 37 13.477 16.171 0.286 1.00 0.00 C ATOM 580 C ARG A 37 11.965 16.115 0.446 1.00 0.00 C ATOM 581 O ARG A 37 11.273 17.097 0.196 1.00 0.00 O ATOM 582 CB ARG A 37 14.026 17.410 1.011 1.00 0.00 C ATOM 583 CG ARG A 37 15.555 17.426 0.922 1.00 0.00 C ATOM 584 CD ARG A 37 16.097 18.717 1.545 1.00 0.00 C ATOM 585 NE ARG A 37 15.825 18.741 2.979 1.00 0.00 N ATOM 586 CZ ARG A 37 16.127 19.805 3.718 1.00 0.00 C ATOM 587 NH1 ARG A 37 16.679 20.850 3.163 1.00 0.00 N ATOM 588 NH2 ARG A 37 15.872 19.805 4.997 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.704 17.153 -1.559 1.00 0.00 H new ATOM 0 HA ARG A 37 13.924 15.277 0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.617 18.316 0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.713 17.401 2.055 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.968 16.560 1.440 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.869 17.354 -0.119 1.00 0.00 H new ATOM 0 HD2 ARG A 37 17.170 18.790 1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.636 19.581 1.066 1.00 0.00 H new ATOM 0 HE ARG A 37 15.396 17.928 3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 37 16.879 20.851 2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 37 16.911 21.666 3.730 1.00 0.00 H new ATOM 0 HH21 ARG A 37 15.441 18.989 5.431 1.00 0.00 H new ATOM 0 HH22 ARG A 37 16.104 20.621 5.563 1.00 0.00 H new ATOM 602 N CYS A 38 11.457 14.954 0.847 1.00 0.00 N ATOM 603 CA CYS A 38 10.018 14.778 1.026 1.00 0.00 C ATOM 604 C CYS A 38 9.688 14.521 2.485 1.00 0.00 C ATOM 605 O CYS A 38 10.439 13.853 3.195 1.00 0.00 O ATOM 606 CB CYS A 38 9.531 13.602 0.188 1.00 0.00 C ATOM 607 SG CYS A 38 9.973 13.879 -1.545 1.00 0.00 S ATOM 0 H CYS A 38 12.015 14.125 1.053 1.00 0.00 H new ATOM 0 HA CYS A 38 9.519 15.692 0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.979 12.675 0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.451 13.493 0.287 1.00 0.00 H new ATOM 0 HG CYS A 38 8.891 13.964 -2.261 1.00 0.00 H new ATOM 613 N ASN A 39 8.553 15.058 2.926 1.00 0.00 N ATOM 614 CA ASN A 39 8.107 14.885 4.311 1.00 0.00 C ATOM 615 C ASN A 39 6.797 14.108 4.342 1.00 0.00 C ATOM 616 O ASN A 39 6.062 14.079 3.356 1.00 0.00 O ATOM 617 CB ASN A 39 7.902 16.249 4.970 1.00 0.00 C ATOM 618 CG ASN A 39 9.101 17.146 4.685 1.00 0.00 C ATOM 619 OD1 ASN A 39 8.998 18.369 4.774 1.00 0.00 O ATOM 620 ND2 ASN A 39 10.240 16.607 4.340 1.00 0.00 N ATOM 0 H ASN A 39 7.925 15.616 2.348 1.00 0.00 H new ATOM 0 HA ASN A 39 8.870 14.331 4.858 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.991 16.713 4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.774 16.128 6.046 1.00 0.00 H new ATOM 0 HD21 ASN A 39 11.046 17.200 4.144 1.00 0.00 H new ATOM 0 HD22 ASN A 39 10.323 15.593 4.267 1.00 0.00 H new ATOM 627 N VAL A 40 6.512 13.482 5.482 1.00 0.00 N ATOM 628 CA VAL A 40 5.282 12.703 5.640 1.00 0.00 C ATOM 629 C VAL A 40 4.499 13.209 6.840 1.00 0.00 C ATOM 630 O VAL A 40 4.999 13.193 7.961 1.00 0.00 O ATOM 631 CB VAL A 40 5.622 11.222 5.839 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.638 11.063 6.980 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.347 10.440 6.179 1.00 0.00 C ATOM 0 H VAL A 40 7.112 13.497 6.307 1.00 0.00 H new ATOM 0 HA VAL A 40 4.676 12.815 4.741 1.00 0.00 H new ATOM 0 HB VAL A 40 6.054 10.832 4.917 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.873 10.007 7.113 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.549 11.609 6.735 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.214 11.460 7.903 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.592 9.387 6.320 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.910 10.837 7.096 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.631 10.540 5.363 1.00 0.00 H new ATOM 643 N THR A 41 3.266 13.642 6.593 1.00 0.00 N ATOM 644 CA THR A 41 2.406 14.152 7.663 1.00 0.00 C ATOM 645 C THR A 41 1.474 13.060 8.168 1.00 0.00 C ATOM 646 O THR A 41 0.731 12.460 7.392 1.00 0.00 O ATOM 647 CB THR A 41 1.576 15.330 7.150 1.00 0.00 C ATOM 648 OG1 THR A 41 2.445 16.395 6.794 1.00 0.00 O ATOM 649 CG2 THR A 41 0.615 15.797 8.247 1.00 0.00 C ATOM 0 H THR A 41 2.839 13.651 5.667 1.00 0.00 H new ATOM 0 HA THR A 41 3.041 14.483 8.485 1.00 0.00 H new ATOM 0 HB THR A 41 1.002 15.020 6.277 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.917 17.151 6.463 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.024 16.636 7.880 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.050 14.978 8.521 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.185 16.110 9.122 1.00 0.00 H new ATOM 657 N PHE A 42 1.513 12.806 9.476 1.00 0.00 N ATOM 658 CA PHE A 42 0.663 11.777 10.074 1.00 0.00 C ATOM 659 C PHE A 42 0.248 12.189 11.486 1.00 0.00 C ATOM 660 O PHE A 42 1.052 12.728 12.244 1.00 0.00 O ATOM 661 CB PHE A 42 1.422 10.434 10.118 1.00 0.00 C ATOM 662 CG PHE A 42 0.440 9.286 10.066 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.347 9.128 8.929 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.304 8.399 11.142 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.273 8.089 8.852 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.625 7.349 11.063 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.410 7.196 9.918 1.00 0.00 C ATOM 0 H PHE A 42 2.118 13.294 10.136 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.234 11.662 9.466 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.114 10.370 9.279 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.018 10.373 11.028 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.240 9.814 8.102 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.910 8.522 12.027 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.884 7.974 7.969 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.732 6.660 11.888 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.123 6.387 9.856 1.00 0.00 H new ATOM 677 N CYS A 43 -1.007 11.927 11.829 1.00 0.00 N ATOM 678 CA CYS A 43 -1.517 12.269 13.153 1.00 0.00 C ATOM 679 C CYS A 43 -1.047 13.660 13.576 1.00 0.00 C ATOM 680 O CYS A 43 -0.827 13.919 14.759 1.00 0.00 O ATOM 681 CB CYS A 43 -1.044 11.230 14.173 1.00 0.00 C ATOM 682 SG CYS A 43 -1.760 11.605 15.791 1.00 0.00 S ATOM 0 H CYS A 43 -1.688 11.482 11.214 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.606 12.272 13.112 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.341 10.231 13.855 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.044 11.235 14.235 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.659 12.880 16.025 1.00 0.00 H new ATOM 688 N GLY A 44 -0.900 14.551 12.600 1.00 0.00 N ATOM 689 CA GLY A 44 -0.463 15.914 12.883 1.00 0.00 C ATOM 690 C GLY A 44 1.030 15.963 13.193 1.00 0.00 C ATOM 691 O GLY A 44 1.495 16.837 13.924 1.00 0.00 O ATOM 0 H GLY A 44 -1.075 14.356 11.614 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.680 16.553 12.027 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.026 16.311 13.728 1.00 0.00 H new ATOM 695 N GLN A 45 1.782 15.018 12.633 1.00 0.00 N ATOM 696 CA GLN A 45 3.227 14.957 12.854 1.00 0.00 C ATOM 697 C GLN A 45 3.961 14.804 11.529 1.00 0.00 C ATOM 698 O GLN A 45 3.612 13.949 10.712 1.00 0.00 O ATOM 699 CB GLN A 45 3.562 13.780 13.760 1.00 0.00 C ATOM 700 CG GLN A 45 2.955 14.016 15.142 1.00 0.00 C ATOM 701 CD GLN A 45 3.232 12.819 16.042 1.00 0.00 C ATOM 702 OE1 GLN A 45 3.924 11.884 15.639 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.733 12.792 17.247 1.00 0.00 N ATOM 0 H GLN A 45 1.417 14.285 12.024 1.00 0.00 H new ATOM 0 HA GLN A 45 3.545 15.885 13.329 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.173 12.856 13.333 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.643 13.664 13.840 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.376 14.919 15.584 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.880 14.175 15.054 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.160 13.568 17.579 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.916 11.995 17.857 1.00 0.00 H new ATOM 712 N THR A 46 4.980 15.639 11.317 1.00 0.00 N ATOM 713 CA THR A 46 5.760 15.594 10.082 1.00 0.00 C ATOM 714 C THR A 46 7.153 15.036 10.340 1.00 0.00 C ATOM 715 O THR A 46 8.020 15.722 10.883 1.00 0.00 O ATOM 716 CB THR A 46 5.880 17.001 9.492 1.00 0.00 C ATOM 717 OG1 THR A 46 6.588 17.832 10.401 1.00 0.00 O ATOM 718 CG2 THR A 46 4.486 17.577 9.248 1.00 0.00 C ATOM 0 H THR A 46 5.282 16.351 11.982 1.00 0.00 H new ATOM 0 HA THR A 46 5.245 14.940 9.378 1.00 0.00 H new ATOM 0 HB THR A 46 6.418 16.954 8.545 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.409 17.379 10.687 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.575 18.579 8.828 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.945 16.938 8.550 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.942 17.626 10.191 1.00 0.00 H new ATOM 726 N PHE A 47 7.360 13.784 9.937 1.00 0.00 N ATOM 727 CA PHE A 47 8.652 13.130 10.118 1.00 0.00 C ATOM 728 C PHE A 47 9.536 13.382 8.906 1.00 0.00 C ATOM 729 O PHE A 47 9.060 13.375 7.766 1.00 0.00 O ATOM 730 CB PHE A 47 8.463 11.625 10.310 1.00 0.00 C ATOM 731 CG PHE A 47 7.929 11.359 11.696 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.577 11.582 11.968 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.778 10.880 12.699 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.072 11.327 13.247 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.276 10.626 13.980 1.00 0.00 C ATOM 736 CZ PHE A 47 6.921 10.849 14.255 1.00 0.00 C ATOM 0 H PHE A 47 6.652 13.205 9.485 1.00 0.00 H new ATOM 0 HA PHE A 47 9.130 13.544 11.006 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.773 11.236 9.562 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.412 11.107 10.168 1.00 0.00 H new ATOM 0 HD1 PHE A 47 5.923 11.951 11.192 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.822 10.706 12.484 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.027 11.499 13.458 1.00 0.00 H new ATOM 0 HE2 PHE A 47 8.932 10.259 14.755 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.531 10.653 15.243 1.00 0.00 H new ATOM 746 N GLN A 48 10.824 13.609 9.160 1.00 0.00 N ATOM 747 CA GLN A 48 11.785 13.872 8.090 1.00 0.00 C ATOM 748 C GLN A 48 13.112 13.185 8.390 1.00 0.00 C ATOM 749 O GLN A 48 13.439 12.925 9.548 1.00 0.00 O ATOM 750 CB GLN A 48 12.014 15.380 7.953 1.00 0.00 C ATOM 751 CG GLN A 48 10.720 16.051 7.489 1.00 0.00 C ATOM 752 CD GLN A 48 10.931 17.555 7.355 1.00 0.00 C ATOM 753 OE1 GLN A 48 12.039 18.049 7.563 1.00 0.00 O ATOM 754 NE2 GLN A 48 9.928 18.316 7.009 1.00 0.00 N ATOM 0 H GLN A 48 11.226 13.616 10.097 1.00 0.00 H new ATOM 0 HA GLN A 48 11.382 13.478 7.157 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.332 15.799 8.908 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.814 15.574 7.238 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.407 15.633 6.532 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.920 15.850 8.202 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.011 17.904 6.837 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.062 19.322 6.910 1.00 0.00 H new ATOM 763 N SER A 49 13.870 12.893 7.336 1.00 0.00 N ATOM 764 CA SER A 49 15.166 12.234 7.484 1.00 0.00 C ATOM 765 C SER A 49 16.296 13.250 7.384 1.00 0.00 C ATOM 766 O SER A 49 16.125 14.331 6.819 1.00 0.00 O ATOM 767 CB SER A 49 15.336 11.175 6.395 1.00 0.00 C ATOM 768 OG SER A 49 14.263 10.246 6.475 1.00 0.00 O ATOM 0 H SER A 49 13.610 13.102 6.372 1.00 0.00 H new ATOM 0 HA SER A 49 15.203 11.760 8.465 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.352 11.646 5.412 1.00 0.00 H new ATOM 0 HB3 SER A 49 16.289 10.660 6.517 1.00 0.00 H new ATOM 0 HG SER A 49 14.367 9.566 5.777 1.00 0.00 H new ATOM 774 N SER A 50 17.453 12.897 7.939 1.00 0.00 N ATOM 775 CA SER A 50 18.615 13.782 7.910 1.00 0.00 C ATOM 776 C SER A 50 19.452 13.533 6.659 1.00 0.00 C ATOM 777 O SER A 50 20.455 14.210 6.426 1.00 0.00 O ATOM 778 CB SER A 50 19.475 13.552 9.153 1.00 0.00 C ATOM 779 OG SER A 50 20.483 14.553 9.210 1.00 0.00 O ATOM 0 H SER A 50 17.611 12.008 8.413 1.00 0.00 H new ATOM 0 HA SER A 50 18.261 14.813 7.896 1.00 0.00 H new ATOM 0 HB2 SER A 50 18.857 13.588 10.050 1.00 0.00 H new ATOM 0 HB3 SER A 50 19.929 12.562 9.119 1.00 0.00 H new ATOM 0 HG SER A 50 20.851 14.699 8.313 1.00 0.00 H new ATOM 785 N GLU A 51 19.035 12.550 5.856 1.00 0.00 N ATOM 786 CA GLU A 51 19.747 12.206 4.626 1.00 0.00 C ATOM 787 C GLU A 51 18.859 12.449 3.417 1.00 0.00 C ATOM 788 O GLU A 51 17.673 12.112 3.416 1.00 0.00 O ATOM 789 CB GLU A 51 20.171 10.735 4.661 1.00 0.00 C ATOM 790 CG GLU A 51 21.196 10.522 5.778 1.00 0.00 C ATOM 791 CD GLU A 51 22.487 11.269 5.458 1.00 0.00 C ATOM 792 OE1 GLU A 51 22.997 11.089 4.364 1.00 0.00 O ATOM 793 OE2 GLU A 51 22.948 12.009 6.312 1.00 0.00 O1- ATOM 0 H GLU A 51 18.209 11.980 6.037 1.00 0.00 H new ATOM 0 HA GLU A 51 20.633 12.837 4.550 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.301 10.099 4.826 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.599 10.447 3.701 1.00 0.00 H new ATOM 0 HG2 GLU A 51 20.789 10.873 6.726 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.402 9.458 5.894 1.00 0.00 H new ATOM 800 N PHE A 52 19.453 13.047 2.392 1.00 0.00 N ATOM 801 CA PHE A 52 18.730 13.357 1.162 1.00 0.00 C ATOM 802 C PHE A 52 18.893 12.223 0.175 1.00 0.00 C ATOM 803 O PHE A 52 19.942 11.580 0.101 1.00 0.00 O ATOM 804 CB PHE A 52 19.250 14.665 0.524 1.00 0.00 C ATOM 805 CG PHE A 52 19.991 15.447 1.556 1.00 0.00 C ATOM 806 CD1 PHE A 52 21.259 15.022 1.908 1.00 0.00 C ATOM 807 CD2 PHE A 52 19.430 16.573 2.144 1.00 0.00 C ATOM 808 CE1 PHE A 52 21.995 15.726 2.864 1.00 0.00 C ATOM 809 CE2 PHE A 52 20.151 17.287 3.106 1.00 0.00 C ATOM 810 CZ PHE A 52 21.440 16.864 3.469 1.00 0.00 C ATOM 0 H PHE A 52 20.434 13.328 2.387 1.00 0.00 H new ATOM 0 HA PHE A 52 17.677 13.487 1.412 1.00 0.00 H new ATOM 0 HB2 PHE A 52 19.904 14.439 -0.319 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.418 15.250 0.134 1.00 0.00 H new ATOM 0 HD1 PHE A 52 21.681 14.144 1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 52 18.440 16.896 1.859 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.987 15.396 3.136 1.00 0.00 H new ATOM 0 HE2 PHE A 52 19.718 18.161 3.569 1.00 0.00 H new ATOM 0 HZ PHE A 52 22.002 17.412 4.211 1.00 0.00 H new ATOM 820 N PHE A 53 17.834 11.993 -0.578 1.00 0.00 N ATOM 821 CA PHE A 53 17.821 10.929 -1.595 1.00 0.00 C ATOM 822 C PHE A 53 17.920 11.520 -3.019 1.00 0.00 C ATOM 823 O PHE A 53 17.425 12.620 -3.274 1.00 0.00 O ATOM 824 CB PHE A 53 16.542 10.073 -1.468 1.00 0.00 C ATOM 825 CG PHE A 53 15.972 10.258 -0.094 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.284 11.427 0.214 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.140 9.270 0.863 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.757 11.612 1.490 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.617 9.453 2.136 1.00 0.00 C ATOM 830 CZ PHE A 53 14.925 10.622 2.452 1.00 0.00 C ATOM 0 H PHE A 53 16.965 12.523 -0.513 1.00 0.00 H new ATOM 0 HA PHE A 53 18.691 10.295 -1.424 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.813 10.369 -2.222 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.772 9.022 -1.643 1.00 0.00 H new ATOM 0 HD1 PHE A 53 15.158 12.192 -0.537 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.674 8.363 0.620 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.221 12.518 1.731 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.747 8.686 2.885 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.520 10.758 3.444 1.00 0.00 H new ATOM 840 N PRO A 54 18.542 10.810 -3.945 1.00 0.00 N ATOM 841 CA PRO A 54 18.692 11.273 -5.364 1.00 0.00 C ATOM 842 C PRO A 54 17.412 11.087 -6.183 1.00 0.00 C ATOM 843 O PRO A 54 17.351 11.465 -7.353 1.00 0.00 O ATOM 844 CB PRO A 54 19.833 10.396 -5.900 1.00 0.00 C ATOM 845 CG PRO A 54 19.745 9.119 -5.125 1.00 0.00 C ATOM 846 CD PRO A 54 19.177 9.487 -3.745 1.00 0.00 C ATOM 0 HA PRO A 54 18.898 12.341 -5.430 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.722 10.216 -6.969 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.800 10.878 -5.757 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.100 8.401 -5.632 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.726 8.654 -5.030 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.453 8.747 -3.404 1.00 0.00 H new ATOM 0 HD3 PRO A 54 19.964 9.534 -2.992 1.00 0.00 H new ATOM 854 N THR A 55 16.395 10.490 -5.567 1.00 0.00 N ATOM 855 CA THR A 55 15.125 10.242 -6.257 1.00 0.00 C ATOM 856 C THR A 55 13.939 10.621 -5.382 1.00 0.00 C ATOM 857 O THR A 55 14.035 10.637 -4.155 1.00 0.00 O ATOM 858 CB THR A 55 15.029 8.763 -6.627 1.00 0.00 C ATOM 859 OG1 THR A 55 16.120 8.414 -7.466 1.00 0.00 O ATOM 860 CG2 THR A 55 13.717 8.496 -7.357 1.00 0.00 C ATOM 0 H THR A 55 16.421 10.170 -4.599 1.00 0.00 H new ATOM 0 HA THR A 55 15.098 10.858 -7.156 1.00 0.00 H new ATOM 0 HB THR A 55 15.061 8.162 -5.718 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.060 7.465 -7.703 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.654 7.440 -7.618 1.00 0.00 H new ATOM 0 HG22 THR A 55 12.880 8.760 -6.710 1.00 0.00 H new ATOM 0 HG23 THR A 55 13.677 9.097 -8.265 1.00 0.00 H new ATOM 868 N LEU A 56 12.826 10.947 -6.035 1.00 0.00 N ATOM 869 CA LEU A 56 11.628 11.356 -5.316 1.00 0.00 C ATOM 870 C LEU A 56 11.064 10.213 -4.470 1.00 0.00 C ATOM 871 O LEU A 56 10.988 10.319 -3.246 1.00 0.00 O ATOM 872 CB LEU A 56 10.561 11.842 -6.313 1.00 0.00 C ATOM 873 CG LEU A 56 10.007 13.197 -5.864 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.122 13.751 -6.959 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.198 13.032 -4.569 1.00 0.00 C ATOM 0 H LEU A 56 12.731 10.936 -7.051 1.00 0.00 H new ATOM 0 HA LEU A 56 11.901 12.169 -4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.994 11.929 -7.309 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.753 11.113 -6.379 1.00 0.00 H new ATOM 0 HG LEU A 56 10.831 13.885 -5.673 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.722 14.717 -6.650 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.706 13.876 -7.871 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.300 13.061 -7.146 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.808 14.001 -4.258 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.369 12.346 -4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 56 9.842 12.631 -3.786 1.00 0.00 H new ATOM 887 N LYS A 57 10.646 9.134 -5.125 1.00 0.00 N ATOM 888 CA LYS A 57 10.049 8.006 -4.419 1.00 0.00 C ATOM 889 C LYS A 57 10.972 7.517 -3.316 1.00 0.00 C ATOM 890 O LYS A 57 10.515 7.068 -2.268 1.00 0.00 O ATOM 891 CB LYS A 57 9.798 6.869 -5.410 1.00 0.00 C ATOM 892 CG LYS A 57 8.686 7.257 -6.393 1.00 0.00 C ATOM 893 CD LYS A 57 8.457 6.111 -7.383 1.00 0.00 C ATOM 894 CE LYS A 57 7.341 6.487 -8.359 1.00 0.00 C ATOM 895 NZ LYS A 57 7.107 5.364 -9.313 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.709 9.017 -6.136 1.00 0.00 H new ATOM 0 HA LYS A 57 9.109 8.328 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.714 6.645 -5.956 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.518 5.963 -4.872 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.765 7.473 -5.851 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.960 8.166 -6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.376 5.901 -7.930 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.191 5.201 -6.845 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.425 6.708 -7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.612 7.390 -8.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.348 5.623 -9.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.980 5.173 -9.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.830 4.512 -8.785 1.00 0.00 H new ATOM 909 N SER A 58 12.270 7.609 -3.549 1.00 0.00 N ATOM 910 CA SER A 58 13.230 7.171 -2.550 1.00 0.00 C ATOM 911 C SER A 58 12.996 7.914 -1.240 1.00 0.00 C ATOM 912 O SER A 58 13.178 7.358 -0.158 1.00 0.00 O ATOM 913 CB SER A 58 14.648 7.436 -3.047 1.00 0.00 C ATOM 914 OG SER A 58 14.955 6.513 -4.083 1.00 0.00 O ATOM 0 H SER A 58 12.679 7.977 -4.408 1.00 0.00 H new ATOM 0 HA SER A 58 13.102 6.102 -2.379 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.733 8.458 -3.416 1.00 0.00 H new ATOM 0 HB3 SER A 58 15.360 7.333 -2.228 1.00 0.00 H new ATOM 0 HG SER A 58 15.864 6.678 -4.409 1.00 0.00 H new ATOM 920 N ALA A 59 12.591 9.176 -1.342 1.00 0.00 N ATOM 921 CA ALA A 59 12.339 9.983 -0.153 1.00 0.00 C ATOM 922 C ALA A 59 11.053 9.557 0.548 1.00 0.00 C ATOM 923 O ALA A 59 11.013 9.441 1.772 1.00 0.00 O ATOM 924 CB ALA A 59 12.236 11.451 -0.542 1.00 0.00 C ATOM 0 H ALA A 59 12.431 9.658 -2.226 1.00 0.00 H new ATOM 0 HA ALA A 59 13.171 9.834 0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.048 12.051 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.170 11.771 -1.005 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.417 11.584 -1.249 1.00 0.00 H new ATOM 930 N GLU A 60 10.005 9.336 -0.234 1.00 0.00 N ATOM 931 CA GLU A 60 8.720 8.936 0.325 1.00 0.00 C ATOM 932 C GLU A 60 8.847 7.618 1.082 1.00 0.00 C ATOM 933 O GLU A 60 8.278 7.453 2.161 1.00 0.00 O ATOM 934 CB GLU A 60 7.693 8.779 -0.798 1.00 0.00 C ATOM 935 CG GLU A 60 7.375 10.150 -1.399 1.00 0.00 C ATOM 936 CD GLU A 60 6.433 9.991 -2.587 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.110 8.863 -2.917 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.044 11.003 -3.150 1.00 0.00 O1- ATOM 0 H GLU A 60 10.018 9.426 -1.250 1.00 0.00 H new ATOM 0 HA GLU A 60 8.392 9.710 1.019 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.082 8.114 -1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.783 8.321 -0.411 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.918 10.790 -0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.296 10.640 -1.717 1.00 0.00 H new ATOM 945 N HIS A 61 9.594 6.678 0.510 1.00 0.00 N ATOM 946 CA HIS A 61 9.780 5.377 1.142 1.00 0.00 C ATOM 947 C HIS A 61 10.472 5.529 2.494 1.00 0.00 C ATOM 948 O HIS A 61 10.016 4.988 3.502 1.00 0.00 O ATOM 949 CB HIS A 61 10.626 4.483 0.235 1.00 0.00 C ATOM 950 CG HIS A 61 9.919 4.292 -1.078 1.00 0.00 C ATOM 951 ND1 HIS A 61 9.021 5.224 -1.573 1.00 0.00 N ATOM 952 CD2 HIS A 61 9.975 3.291 -2.012 1.00 0.00 C ATOM 953 CE1 HIS A 61 8.574 4.767 -2.756 1.00 0.00 C ATOM 954 NE2 HIS A 61 9.123 3.592 -3.073 1.00 0.00 N ATOM 0 H HIS A 61 10.076 6.791 -0.382 1.00 0.00 H new ATOM 0 HA HIS A 61 8.801 4.924 1.299 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.605 4.934 0.071 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.796 3.518 0.713 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.586 2.404 -1.937 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.858 5.287 -3.375 1.00 0.00 H new ATOM 0 HE2 HIS A 61 8.955 3.035 -3.911 1.00 0.00 H new ATOM 962 N ALA A 62 11.575 6.272 2.507 1.00 0.00 N ATOM 963 CA ALA A 62 12.326 6.497 3.739 1.00 0.00 C ATOM 964 C ALA A 62 11.532 7.367 4.707 1.00 0.00 C ATOM 965 O ALA A 62 11.628 7.206 5.924 1.00 0.00 O ATOM 966 CB ALA A 62 13.665 7.166 3.426 1.00 0.00 C ATOM 0 H ALA A 62 11.968 6.727 1.683 1.00 0.00 H new ATOM 0 HA ALA A 62 12.507 5.529 4.207 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.216 7.329 4.352 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.247 6.523 2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.488 8.124 2.936 1.00 0.00 H new ATOM 972 N ALA A 63 10.756 8.297 4.160 1.00 0.00 N ATOM 973 CA ALA A 63 9.959 9.198 4.986 1.00 0.00 C ATOM 974 C ALA A 63 9.008 8.413 5.882 1.00 0.00 C ATOM 975 O ALA A 63 8.938 8.649 7.088 1.00 0.00 O ATOM 976 CB ALA A 63 9.151 10.138 4.092 1.00 0.00 C ATOM 0 H ALA A 63 10.662 8.446 3.155 1.00 0.00 H new ATOM 0 HA ALA A 63 10.636 9.776 5.615 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.557 10.809 4.712 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.830 10.723 3.471 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.489 9.553 3.454 1.00 0.00 H new ATOM 982 N ALA A 64 8.280 7.475 5.290 1.00 0.00 N ATOM 983 CA ALA A 64 7.343 6.660 6.050 1.00 0.00 C ATOM 984 C ALA A 64 8.091 5.720 6.996 1.00 0.00 C ATOM 985 O ALA A 64 7.588 5.376 8.059 1.00 0.00 O ATOM 986 CB ALA A 64 6.451 5.858 5.102 1.00 0.00 C ATOM 0 H ALA A 64 8.320 7.261 4.293 1.00 0.00 H new ATOM 0 HA ALA A 64 6.716 7.322 6.648 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.755 5.253 5.682 1.00 0.00 H new ATOM 0 HB2 ALA A 64 5.892 6.542 4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.069 5.207 4.484 1.00 0.00 H new ATOM 992 N LYS A 65 9.287 5.291 6.598 1.00 0.00 N ATOM 993 CA LYS A 65 10.072 4.375 7.420 1.00 0.00 C ATOM 994 C LYS A 65 10.267 4.941 8.826 1.00 0.00 C ATOM 995 O LYS A 65 10.085 4.232 9.817 1.00 0.00 O ATOM 996 CB LYS A 65 11.433 4.163 6.769 1.00 0.00 C ATOM 997 CG LYS A 65 12.179 3.045 7.493 1.00 0.00 C ATOM 998 CD LYS A 65 13.469 2.711 6.736 1.00 0.00 C ATOM 999 CE LYS A 65 14.478 3.857 6.872 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.833 3.371 6.484 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.730 5.560 5.720 1.00 0.00 H new ATOM 0 HA LYS A 65 9.539 3.427 7.498 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.308 3.908 5.717 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.013 5.085 6.807 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.413 3.352 8.512 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.547 2.159 7.563 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.900 1.790 7.127 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.246 2.537 5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.184 4.693 6.237 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.491 4.225 7.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 16.519 4.147 6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 16.112 2.587 7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.814 3.040 5.498 1.00 0.00 H new ATOM 1014 N ILE A 66 10.629 6.210 8.918 1.00 0.00 N ATOM 1015 CA ILE A 66 10.824 6.838 10.216 1.00 0.00 C ATOM 1016 C ILE A 66 9.481 7.128 10.881 1.00 0.00 C ATOM 1017 O ILE A 66 9.371 7.126 12.106 1.00 0.00 O ATOM 1018 CB ILE A 66 11.616 8.131 10.044 1.00 0.00 C ATOM 1019 CG1 ILE A 66 10.961 8.991 8.961 1.00 0.00 C ATOM 1020 CG2 ILE A 66 13.051 7.800 9.635 1.00 0.00 C ATOM 1021 CD1 ILE A 66 11.616 10.373 8.933 1.00 0.00 C ATOM 0 H ILE A 66 10.793 6.821 8.118 1.00 0.00 H new ATOM 0 HA ILE A 66 11.382 6.155 10.857 1.00 0.00 H new ATOM 0 HB ILE A 66 11.625 8.679 10.986 1.00 0.00 H new ATOM 0 HG12 ILE A 66 11.064 8.509 7.989 1.00 0.00 H new ATOM 0 HG13 ILE A 66 9.893 9.088 9.157 1.00 0.00 H new ATOM 0 HG21 ILE A 66 13.617 8.724 9.512 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.518 7.189 10.407 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.044 7.251 8.693 1.00 0.00 H new ATOM 0 HD11 ILE A 66 11.147 10.982 8.161 1.00 0.00 H new ATOM 0 HD12 ILE A 66 11.490 10.855 9.902 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.679 10.268 8.716 1.00 0.00 H new ATOM 1033 N ALA A 67 8.459 7.394 10.067 1.00 0.00 N ATOM 1034 CA ALA A 67 7.131 7.706 10.593 1.00 0.00 C ATOM 1035 C ALA A 67 6.462 6.476 11.200 1.00 0.00 C ATOM 1036 O ALA A 67 5.990 6.504 12.338 1.00 0.00 O ATOM 1037 CB ALA A 67 6.252 8.257 9.472 1.00 0.00 C ATOM 0 H ALA A 67 8.524 7.400 9.049 1.00 0.00 H new ATOM 0 HA ALA A 67 7.250 8.451 11.380 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.263 8.489 9.866 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.703 9.163 9.068 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.162 7.513 8.681 1.00 0.00 H new ATOM 1043 N VAL A 68 6.416 5.396 10.427 1.00 0.00 N ATOM 1044 CA VAL A 68 5.795 4.163 10.888 1.00 0.00 C ATOM 1045 C VAL A 68 6.525 3.628 12.114 1.00 0.00 C ATOM 1046 O VAL A 68 5.921 2.994 12.979 1.00 0.00 O ATOM 1047 CB VAL A 68 5.821 3.113 9.771 1.00 0.00 C ATOM 1048 CG1 VAL A 68 7.262 2.672 9.508 1.00 0.00 C ATOM 1049 CG2 VAL A 68 4.986 1.903 10.190 1.00 0.00 C ATOM 0 H VAL A 68 6.800 5.351 9.483 1.00 0.00 H new ATOM 0 HA VAL A 68 4.760 4.375 11.158 1.00 0.00 H new ATOM 0 HB VAL A 68 5.406 3.546 8.861 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.275 1.926 8.714 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.857 3.534 9.206 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.682 2.241 10.417 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.004 1.156 9.396 1.00 0.00 H new ATOM 0 HG22 VAL A 68 5.400 1.473 11.102 1.00 0.00 H new ATOM 0 HG23 VAL A 68 3.958 2.216 10.371 1.00 0.00 H new ATOM 1059 N ALA A 69 7.826 3.887 12.183 1.00 0.00 N ATOM 1060 CA ALA A 69 8.623 3.430 13.314 1.00 0.00 C ATOM 1061 C ALA A 69 8.277 4.220 14.573 1.00 0.00 C ATOM 1062 O ALA A 69 8.403 3.716 15.688 1.00 0.00 O ATOM 1063 CB ALA A 69 10.112 3.584 12.996 1.00 0.00 C ATOM 0 H ALA A 69 8.347 4.406 11.476 1.00 0.00 H new ATOM 0 HA ALA A 69 8.398 2.379 13.493 1.00 0.00 H new ATOM 0 HB1 ALA A 69 10.703 3.241 13.845 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.360 2.989 12.117 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.335 4.632 12.799 1.00 0.00 H new ATOM 1069 N SER A 70 7.845 5.465 14.388 1.00 0.00 N ATOM 1070 CA SER A 70 7.488 6.315 15.519 1.00 0.00 C ATOM 1071 C SER A 70 6.216 5.810 16.194 1.00 0.00 C ATOM 1072 O SER A 70 6.099 5.830 17.420 1.00 0.00 O ATOM 1073 CB SER A 70 7.283 7.756 15.047 1.00 0.00 C ATOM 1074 OG SER A 70 6.094 7.835 14.272 1.00 0.00 O ATOM 0 H SER A 70 7.735 5.904 13.474 1.00 0.00 H new ATOM 0 HA SER A 70 8.303 6.283 16.242 1.00 0.00 H new ATOM 0 HB2 SER A 70 7.216 8.425 15.905 1.00 0.00 H new ATOM 0 HB3 SER A 70 8.138 8.081 14.455 1.00 0.00 H new ATOM 0 HG SER A 70 6.070 7.092 13.634 1.00 0.00 H new