USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 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 41 THR OG1 : rot 180:sc= 0.204 USER MOD Set 1.2: A 46 THR OG1 : rot -76:sc= 0.21 USER MOD Set 2.1: A 39 ASN : amide:sc= -3.2! C(o=-11!,f=-21!) USER MOD Set 2.2: A 48 GLN : amide:sc= -8.29! C(o=-11!,f=-9.4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 160:sc= -0.0693 (180deg=-0.573) USER MOD Single : A 8 GLN : amide:sc= -0.207 X(o=-0.21,f=-0.63) USER MOD Single : A 10 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.19) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 16 HIS : no HD1:sc= -4.21! C(o=-4.2!,f=-11!) USER MOD Single : A 17 ASN : amide:sc= -0.387 K(o=-0.39,f=-3.7!) USER MOD Single : A 23 TYR OH : rot -130:sc= -0.822 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 38 CYS SG : rot 38:sc= -0.473 USER MOD Single : A 43 CYS SG : rot -47:sc= 0.21 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 SER OG : rot 126:sc= -0.329! USER MOD Single : A 50 SER OG : rot 180:sc= 0 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 -18:sc= -1.13! USER MOD Single : A 61 HIS : no HE2:sc= -0.824 K(o=-0.82,f=-1.9) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 169:sc= 0.122 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.330 -0.612 0.492 1.00 0.00 N ATOM 50 CA VAL A 4 6.261 -1.258 1.232 1.00 0.00 C ATOM 51 C VAL A 4 5.729 -0.330 2.314 1.00 0.00 C ATOM 52 O VAL A 4 4.645 -0.550 2.850 1.00 0.00 O ATOM 53 CB VAL A 4 6.786 -2.540 1.871 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.267 -3.499 0.781 1.00 0.00 C ATOM 55 CG2 VAL A 4 7.950 -2.212 2.814 1.00 0.00 C ATOM 0 HA VAL A 4 5.450 -1.496 0.544 1.00 0.00 H new ATOM 0 HB VAL A 4 5.983 -3.010 2.439 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.641 -4.414 1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.437 -3.740 0.116 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.066 -3.028 0.208 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.321 -3.131 3.268 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.752 -1.736 2.250 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.605 -1.535 3.596 1.00 0.00 H new ATOM 65 N TYR A 5 6.502 0.702 2.644 1.00 0.00 N ATOM 66 CA TYR A 5 6.101 1.641 3.679 1.00 0.00 C ATOM 67 C TYR A 5 4.767 2.288 3.332 1.00 0.00 C ATOM 68 O TYR A 5 3.892 2.420 4.183 1.00 0.00 O ATOM 69 CB TYR A 5 7.170 2.725 3.829 1.00 0.00 C ATOM 70 CG TYR A 5 8.540 2.095 3.821 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.165 1.795 2.608 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.182 1.809 5.027 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.436 1.208 2.603 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.451 1.222 5.025 1.00 0.00 C ATOM 75 CZ TYR A 5 11.079 0.918 3.812 1.00 0.00 C ATOM 76 OH TYR A 5 12.332 0.340 3.806 1.00 0.00 O ATOM 0 H TYR A 5 7.403 0.905 2.211 1.00 0.00 H new ATOM 0 HA TYR A 5 5.991 1.097 4.617 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.086 3.446 3.016 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.017 3.273 4.759 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.668 2.016 1.675 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.697 2.042 5.964 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.921 0.979 1.666 1.00 0.00 H new ATOM 0 HE2 TYR A 5 10.946 1.003 5.959 1.00 0.00 H new ATOM 0 HH TYR A 5 12.635 0.207 4.728 1.00 0.00 H new ATOM 86 N LYS A 6 4.622 2.693 2.076 1.00 0.00 N ATOM 87 CA LYS A 6 3.390 3.333 1.630 1.00 0.00 C ATOM 88 C LYS A 6 2.198 2.406 1.844 1.00 0.00 C ATOM 89 O LYS A 6 1.104 2.853 2.183 1.00 0.00 O ATOM 90 CB LYS A 6 3.501 3.691 0.147 1.00 0.00 C ATOM 91 CG LYS A 6 2.256 4.472 -0.283 1.00 0.00 C ATOM 92 CD LYS A 6 2.390 4.880 -1.751 1.00 0.00 C ATOM 93 CE LYS A 6 1.150 5.666 -2.176 1.00 0.00 C ATOM 94 NZ LYS A 6 1.054 6.916 -1.371 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.335 2.591 1.354 1.00 0.00 H new ATOM 0 HA LYS A 6 3.238 4.240 2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.396 4.287 -0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.600 2.785 -0.451 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.364 3.860 -0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.135 5.357 0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.284 5.487 -1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.505 3.995 -2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.206 5.908 -3.237 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.256 5.060 -2.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.442 7.599 -1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.651 6.698 -0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.002 7.325 -1.251 1.00 0.00 H new ATOM 108 N GLY A 7 2.415 1.112 1.630 1.00 0.00 N ATOM 109 CA GLY A 7 1.352 0.130 1.799 1.00 0.00 C ATOM 110 C GLY A 7 1.134 -0.193 3.271 1.00 0.00 C ATOM 111 O GLY A 7 0.039 -0.585 3.676 1.00 0.00 O ATOM 0 H GLY A 7 3.312 0.722 1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.427 0.512 1.366 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.605 -0.781 1.257 1.00 0.00 H new ATOM 115 N GLN A 8 2.182 -0.022 4.072 1.00 0.00 N ATOM 116 CA GLN A 8 2.092 -0.293 5.504 1.00 0.00 C ATOM 117 C GLN A 8 1.403 0.851 6.236 1.00 0.00 C ATOM 118 O GLN A 8 0.465 0.638 7.005 1.00 0.00 O ATOM 119 CB GLN A 8 3.490 -0.509 6.080 1.00 0.00 C ATOM 120 CG GLN A 8 4.034 -1.866 5.621 1.00 0.00 C ATOM 121 CD GLN A 8 3.281 -2.992 6.319 1.00 0.00 C ATOM 122 OE1 GLN A 8 3.087 -2.951 7.533 1.00 0.00 O ATOM 123 NE2 GLN A 8 2.845 -4.005 5.621 1.00 0.00 N ATOM 0 H GLN A 8 3.097 0.301 3.757 1.00 0.00 H new ATOM 0 HA GLN A 8 1.497 -1.195 5.643 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.156 0.290 5.753 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.455 -0.470 7.169 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.929 -1.962 4.540 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.098 -1.935 5.845 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.006 -4.038 4.614 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.343 -4.764 6.082 1.00 0.00 H new ATOM 132 N LEU A 9 1.877 2.061 5.990 1.00 0.00 N ATOM 133 CA LEU A 9 1.307 3.237 6.630 1.00 0.00 C ATOM 134 C LEU A 9 -0.149 3.397 6.249 1.00 0.00 C ATOM 135 O LEU A 9 -0.991 3.710 7.097 1.00 0.00 O ATOM 136 CB LEU A 9 2.096 4.491 6.228 1.00 0.00 C ATOM 137 CG LEU A 9 1.596 5.699 7.033 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.945 5.520 8.524 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.254 6.972 6.500 1.00 0.00 C ATOM 0 H LEU A 9 2.651 2.255 5.355 1.00 0.00 H new ATOM 0 HA LEU A 9 1.371 3.107 7.710 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.160 4.336 6.409 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.979 4.679 5.161 1.00 0.00 H new ATOM 0 HG LEU A 9 0.514 5.776 6.929 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.587 6.381 9.088 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.470 4.615 8.903 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.026 5.437 8.637 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.900 7.831 7.070 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.336 6.891 6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.995 7.103 5.449 1.00 0.00 H new ATOM 151 N GLN A 10 -0.438 3.190 4.980 1.00 0.00 N ATOM 152 CA GLN A 10 -1.797 3.326 4.500 1.00 0.00 C ATOM 153 C GLN A 10 -2.711 2.301 5.163 1.00 0.00 C ATOM 154 O GLN A 10 -3.848 2.606 5.526 1.00 0.00 O ATOM 155 CB GLN A 10 -1.841 3.145 2.976 1.00 0.00 C ATOM 156 CG GLN A 10 -3.248 3.450 2.448 1.00 0.00 C ATOM 157 CD GLN A 10 -3.559 4.930 2.632 1.00 0.00 C ATOM 158 OE1 GLN A 10 -4.507 5.282 3.336 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.817 5.822 2.038 1.00 0.00 N ATOM 0 H GLN A 10 0.244 2.929 4.268 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.148 4.326 4.756 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.115 3.807 2.503 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.560 2.125 2.715 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.316 3.183 1.393 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.984 2.846 2.978 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.033 5.527 1.456 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.020 6.815 2.155 1.00 0.00 H new ATOM 168 N ALA A 11 -2.206 1.086 5.314 1.00 0.00 N ATOM 169 CA ALA A 11 -2.977 0.020 5.939 1.00 0.00 C ATOM 170 C ALA A 11 -3.170 0.305 7.426 1.00 0.00 C ATOM 171 O ALA A 11 -4.225 0.015 7.990 1.00 0.00 O ATOM 172 CB ALA A 11 -2.260 -1.319 5.762 1.00 0.00 C ATOM 0 H ALA A 11 -1.270 0.813 5.014 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.954 -0.028 5.458 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.844 -2.110 6.233 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.148 -1.534 4.699 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.276 -1.269 6.228 1.00 0.00 H new ATOM 178 N TYR A 12 -2.140 0.865 8.055 1.00 0.00 N ATOM 179 CA TYR A 12 -2.207 1.172 9.481 1.00 0.00 C ATOM 180 C TYR A 12 -3.317 2.179 9.766 1.00 0.00 C ATOM 181 O TYR A 12 -4.144 1.964 10.647 1.00 0.00 O ATOM 182 CB TYR A 12 -0.868 1.743 9.953 1.00 0.00 C ATOM 183 CG TYR A 12 -0.973 2.144 11.407 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.920 1.166 12.409 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.125 3.493 11.753 1.00 0.00 C ATOM 186 CE1 TYR A 12 -1.019 1.538 13.755 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.224 3.864 13.099 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.170 2.886 14.100 1.00 0.00 C ATOM 189 OH TYR A 12 -1.266 3.254 15.427 1.00 0.00 O ATOM 0 H TYR A 12 -1.258 1.113 7.606 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.424 0.250 10.020 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.080 1.001 9.826 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.595 2.606 9.346 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.803 0.126 12.143 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.166 4.247 10.981 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.979 0.784 14.528 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.342 4.904 13.366 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.366 4.227 15.490 1.00 0.00 H new ATOM 199 N ALA A 13 -3.331 3.273 9.013 1.00 0.00 N ATOM 200 CA ALA A 13 -4.350 4.300 9.199 1.00 0.00 C ATOM 201 C ALA A 13 -5.745 3.704 9.050 1.00 0.00 C ATOM 202 O ALA A 13 -6.631 3.953 9.869 1.00 0.00 O ATOM 203 CB ALA A 13 -4.152 5.421 8.166 1.00 0.00 C ATOM 0 H ALA A 13 -2.656 3.471 8.275 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.252 4.710 10.204 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.915 6.186 8.308 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.165 5.865 8.295 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.235 5.008 7.161 1.00 0.00 H new ATOM 209 N LEU A 14 -5.939 2.928 7.989 1.00 0.00 N ATOM 210 CA LEU A 14 -7.234 2.319 7.737 1.00 0.00 C ATOM 211 C LEU A 14 -7.616 1.382 8.878 1.00 0.00 C ATOM 212 O LEU A 14 -8.755 1.391 9.345 1.00 0.00 O ATOM 213 CB LEU A 14 -7.194 1.529 6.420 1.00 0.00 C ATOM 214 CG LEU A 14 -8.563 0.880 6.161 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.620 1.971 5.933 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.474 -0.017 4.929 1.00 0.00 C ATOM 0 H LEU A 14 -5.222 2.709 7.297 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.979 3.112 7.665 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.934 2.192 5.595 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.421 0.762 6.469 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.850 0.281 7.026 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.589 1.506 5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.684 2.606 6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.339 2.576 5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.444 -0.478 4.744 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.185 0.580 4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.729 -0.795 5.098 1.00 0.00 H new ATOM 228 N GLN A 15 -6.666 0.560 9.306 1.00 0.00 N ATOM 229 CA GLN A 15 -6.925 -0.393 10.378 1.00 0.00 C ATOM 230 C GLN A 15 -7.190 0.334 11.691 1.00 0.00 C ATOM 231 O GLN A 15 -8.080 -0.042 12.452 1.00 0.00 O ATOM 232 CB GLN A 15 -5.728 -1.332 10.545 1.00 0.00 C ATOM 233 CG GLN A 15 -6.065 -2.415 11.572 1.00 0.00 C ATOM 234 CD GLN A 15 -4.881 -3.361 11.738 1.00 0.00 C ATOM 235 OE1 GLN A 15 -3.733 -2.917 11.788 1.00 0.00 O ATOM 236 NE2 GLN A 15 -5.090 -4.646 11.831 1.00 0.00 N ATOM 0 H GLN A 15 -5.718 0.533 8.931 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.808 -0.974 10.114 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.476 -1.790 9.588 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.853 -0.768 10.869 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.312 -1.956 12.529 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.944 -2.973 11.250 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.041 -5.012 11.789 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.302 -5.284 11.945 1.00 0.00 H new ATOM 245 N HIS A 16 -6.405 1.373 11.955 1.00 0.00 N ATOM 246 CA HIS A 16 -6.553 2.144 13.184 1.00 0.00 C ATOM 247 C HIS A 16 -7.597 3.240 13.006 1.00 0.00 C ATOM 248 O HIS A 16 -7.938 3.943 13.956 1.00 0.00 O ATOM 249 CB HIS A 16 -5.213 2.767 13.577 1.00 0.00 C ATOM 250 CG HIS A 16 -5.301 3.301 14.980 1.00 0.00 C ATOM 251 ND1 HIS A 16 -5.922 4.503 15.277 1.00 0.00 N ATOM 252 CD2 HIS A 16 -4.850 2.806 16.180 1.00 0.00 C ATOM 253 CE1 HIS A 16 -5.830 4.691 16.606 1.00 0.00 C ATOM 254 NE2 HIS A 16 -5.186 3.687 17.204 1.00 0.00 N ATOM 0 H HIS A 16 -5.662 1.700 11.337 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.883 1.471 13.975 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.420 2.023 13.509 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.957 3.570 12.886 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.317 1.876 16.309 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.229 5.550 17.125 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.983 3.587 18.199 1.00 0.00 H new ATOM 262 N ASN A 17 -8.101 3.378 11.783 1.00 0.00 N ATOM 263 CA ASN A 17 -9.108 4.391 11.494 1.00 0.00 C ATOM 264 C ASN A 17 -8.564 5.783 11.780 1.00 0.00 C ATOM 265 O ASN A 17 -9.037 6.467 12.688 1.00 0.00 O ATOM 266 CB ASN A 17 -10.355 4.149 12.344 1.00 0.00 C ATOM 267 CG ASN A 17 -11.525 4.957 11.794 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.323 5.920 11.053 1.00 0.00 O ATOM 269 ND2 ASN A 17 -12.744 4.621 12.113 1.00 0.00 N ATOM 0 H ASN A 17 -7.831 2.806 10.983 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.369 4.322 10.438 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.604 3.088 12.346 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -10.161 4.432 13.378 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -13.532 5.156 11.749 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.909 3.823 12.727 1.00 0.00 H new ATOM 276 N LEU A 18 -7.564 6.200 11.007 1.00 0.00 N ATOM 277 CA LEU A 18 -6.954 7.522 11.187 1.00 0.00 C ATOM 278 C LEU A 18 -6.984 8.302 9.881 1.00 0.00 C ATOM 279 O LEU A 18 -6.895 7.725 8.800 1.00 0.00 O ATOM 280 CB LEU A 18 -5.508 7.361 11.654 1.00 0.00 C ATOM 281 CG LEU A 18 -5.481 6.585 12.977 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.035 6.224 13.327 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.082 7.444 14.102 1.00 0.00 C ATOM 0 H LEU A 18 -7.158 5.647 10.252 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.522 8.071 11.938 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.927 6.832 10.898 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.046 8.339 11.785 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.070 5.674 12.870 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.015 5.673 14.267 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.612 5.606 12.535 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.447 7.136 13.429 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.059 6.886 15.038 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.500 8.359 14.211 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.113 7.697 13.855 1.00 0.00 H new ATOM 295 N GLU A 19 -7.107 9.622 9.987 1.00 0.00 N ATOM 296 CA GLU A 19 -7.144 10.471 8.807 1.00 0.00 C ATOM 297 C GLU A 19 -6.053 10.062 7.829 1.00 0.00 C ATOM 298 O GLU A 19 -4.908 9.827 8.217 1.00 0.00 O ATOM 299 CB GLU A 19 -6.946 11.935 9.210 1.00 0.00 C ATOM 300 CG GLU A 19 -8.113 12.388 10.092 1.00 0.00 C ATOM 301 CD GLU A 19 -9.409 12.380 9.289 1.00 0.00 C ATOM 302 OE1 GLU A 19 -9.329 12.412 8.073 1.00 0.00 O ATOM 303 OE2 GLU A 19 -10.462 12.334 9.903 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.182 10.122 10.873 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.115 10.356 8.326 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.005 12.051 9.747 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.884 12.562 8.321 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.206 11.727 10.954 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.921 13.389 10.477 1.00 0.00 H new ATOM 310 N LEU A 20 -6.425 9.966 6.563 1.00 0.00 N ATOM 311 CA LEU A 20 -5.485 9.567 5.530 1.00 0.00 C ATOM 312 C LEU A 20 -4.164 10.324 5.678 1.00 0.00 C ATOM 313 O LEU A 20 -4.158 11.501 6.045 1.00 0.00 O ATOM 314 CB LEU A 20 -6.071 9.832 4.140 1.00 0.00 C ATOM 315 CG LEU A 20 -7.511 9.315 4.091 1.00 0.00 C ATOM 316 CD1 LEU A 20 -8.038 9.412 2.660 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.551 7.851 4.552 1.00 0.00 C ATOM 0 H LEU A 20 -7.369 10.158 6.227 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.297 8.499 5.643 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.048 10.899 3.921 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.469 9.337 3.378 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.134 9.919 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.063 9.044 2.624 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.014 10.452 2.333 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.413 8.810 2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.577 7.486 4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.927 7.245 3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.177 7.781 5.573 1.00 0.00 H new ATOM 329 N PRO A 21 -3.058 9.682 5.399 1.00 0.00 N ATOM 330 CA PRO A 21 -1.713 10.312 5.504 1.00 0.00 C ATOM 331 C PRO A 21 -1.460 11.311 4.384 1.00 0.00 C ATOM 332 O PRO A 21 -2.045 11.215 3.305 1.00 0.00 O ATOM 333 CB PRO A 21 -0.757 9.112 5.407 1.00 0.00 C ATOM 334 CG PRO A 21 -1.496 8.099 4.593 1.00 0.00 C ATOM 335 CD PRO A 21 -2.966 8.280 4.947 1.00 0.00 C ATOM 0 HA PRO A 21 -1.592 10.889 6.421 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.183 9.392 4.931 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.510 8.722 6.395 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.328 8.255 3.527 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.159 7.089 4.825 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.609 8.096 4.086 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.276 7.588 5.730 1.00 0.00 H new ATOM 343 N VAL A 22 -0.570 12.259 4.646 1.00 0.00 N ATOM 344 CA VAL A 22 -0.218 13.273 3.651 1.00 0.00 C ATOM 345 C VAL A 22 1.298 13.368 3.499 1.00 0.00 C ATOM 346 O VAL A 22 2.026 13.434 4.481 1.00 0.00 O ATOM 347 CB VAL A 22 -0.785 14.633 4.069 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.218 15.731 3.162 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.310 14.610 3.950 1.00 0.00 C ATOM 0 H VAL A 22 -0.078 12.350 5.535 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.648 12.984 2.692 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.504 14.838 5.102 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.624 16.697 3.463 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.868 15.751 3.250 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.495 15.527 2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.713 15.578 4.248 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.591 14.402 2.918 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.714 13.834 4.600 1.00 0.00 H new ATOM 359 N TYR A 23 1.763 13.368 2.254 1.00 0.00 N ATOM 360 CA TYR A 23 3.185 13.454 1.960 1.00 0.00 C ATOM 361 C TYR A 23 3.530 14.811 1.368 1.00 0.00 C ATOM 362 O TYR A 23 2.697 15.455 0.731 1.00 0.00 O ATOM 363 CB TYR A 23 3.579 12.354 0.990 1.00 0.00 C ATOM 364 CG TYR A 23 3.503 11.015 1.688 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.266 10.478 2.044 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.673 10.317 1.976 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.200 9.241 2.687 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.619 9.074 2.619 1.00 0.00 C ATOM 369 CZ TYR A 23 3.378 8.532 2.977 1.00 0.00 C ATOM 370 OH TYR A 23 3.309 7.310 3.617 1.00 0.00 O ATOM 0 H TYR A 23 1.168 13.309 1.428 1.00 0.00 H new ATOM 0 HA TYR A 23 3.739 13.331 2.891 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.916 12.363 0.125 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.590 12.526 0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.359 11.020 1.822 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.629 10.737 1.701 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.241 8.828 2.962 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.530 8.536 2.838 1.00 0.00 H new ATOM 0 HH TYR A 23 3.927 7.304 4.377 1.00 0.00 H new ATOM 380 N ALA A 24 4.775 15.227 1.555 1.00 0.00 N ATOM 381 CA ALA A 24 5.251 16.502 1.005 1.00 0.00 C ATOM 382 C ALA A 24 6.349 16.246 -0.013 1.00 0.00 C ATOM 383 O ALA A 24 7.166 15.356 0.167 1.00 0.00 O ATOM 384 CB ALA A 24 5.777 17.403 2.121 1.00 0.00 C ATOM 0 H ALA A 24 5.477 14.706 2.081 1.00 0.00 H new ATOM 0 HA ALA A 24 4.416 17.005 0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.126 18.344 1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.978 17.602 2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.603 16.907 2.630 1.00 0.00 H new ATOM 390 N ASN A 25 6.346 17.014 -1.097 1.00 0.00 N ATOM 391 CA ASN A 25 7.345 16.845 -2.154 1.00 0.00 C ATOM 392 C ASN A 25 8.160 18.116 -2.341 1.00 0.00 C ATOM 393 O ASN A 25 7.612 19.191 -2.585 1.00 0.00 O ATOM 394 CB ASN A 25 6.640 16.499 -3.473 1.00 0.00 C ATOM 395 CG ASN A 25 5.893 15.179 -3.334 1.00 0.00 C ATOM 396 OD1 ASN A 25 6.467 14.181 -2.901 1.00 0.00 O ATOM 397 ND2 ASN A 25 4.636 15.110 -3.684 1.00 0.00 N ATOM 0 H ASN A 25 5.668 17.757 -1.270 1.00 0.00 H new ATOM 0 HA ASN A 25 8.019 16.038 -1.865 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.944 17.294 -3.742 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.371 16.429 -4.278 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.130 14.228 -3.598 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.160 15.938 -4.043 1.00 0.00 H new ATOM 404 N GLU A 26 9.481 17.981 -2.259 1.00 0.00 N ATOM 405 CA GLU A 26 10.375 19.126 -2.461 1.00 0.00 C ATOM 406 C GLU A 26 11.534 18.722 -3.365 1.00 0.00 C ATOM 407 O GLU A 26 12.229 17.744 -3.093 1.00 0.00 O ATOM 408 CB GLU A 26 10.907 19.623 -1.125 1.00 0.00 C ATOM 409 CG GLU A 26 9.749 20.192 -0.302 1.00 0.00 C ATOM 410 CD GLU A 26 10.242 20.582 1.086 1.00 0.00 C ATOM 411 OE1 GLU A 26 11.429 20.441 1.332 1.00 0.00 O ATOM 412 OE2 GLU A 26 9.426 21.012 1.885 1.00 0.00 O1- ATOM 0 H GLU A 26 9.956 17.101 -2.056 1.00 0.00 H new ATOM 0 HA GLU A 26 9.814 19.932 -2.935 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.386 18.807 -0.585 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.666 20.389 -1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.327 21.062 -0.805 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.952 19.453 -0.220 1.00 0.00 H new ATOM 419 N ARG A 27 11.736 19.475 -4.449 1.00 0.00 N ATOM 420 CA ARG A 27 12.811 19.174 -5.393 1.00 0.00 C ATOM 421 C ARG A 27 13.629 20.423 -5.680 1.00 0.00 C ATOM 422 O ARG A 27 13.107 21.422 -6.180 1.00 0.00 O ATOM 423 CB ARG A 27 12.215 18.647 -6.701 1.00 0.00 C ATOM 424 CG ARG A 27 13.345 18.190 -7.628 1.00 0.00 C ATOM 425 CD ARG A 27 12.761 17.758 -8.972 1.00 0.00 C ATOM 426 NE ARG A 27 12.245 18.916 -9.693 1.00 0.00 N ATOM 427 CZ ARG A 27 11.630 18.778 -10.862 1.00 0.00 C ATOM 428 NH1 ARG A 27 11.477 17.591 -11.383 1.00 0.00 N ATOM 429 NH2 ARG A 27 11.178 19.828 -11.490 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.174 20.291 -4.692 1.00 0.00 H new ATOM 0 HA ARG A 27 13.461 18.417 -4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.539 17.817 -6.497 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.626 19.426 -7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.060 19.000 -7.774 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.890 17.362 -7.174 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.528 17.262 -9.567 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.962 17.034 -8.814 1.00 0.00 H new ATOM 0 HE ARG A 27 12.358 19.847 -9.293 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.830 16.769 -10.892 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.005 17.485 -12.281 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.297 20.756 -11.083 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.706 19.721 -12.388 1.00 0.00 H new ATOM 534 N ARG A 35 18.204 17.027 -5.340 1.00 0.00 N ATOM 535 CA ARG A 35 17.888 16.610 -3.977 1.00 0.00 C ATOM 536 C ARG A 35 16.388 16.478 -3.805 1.00 0.00 C ATOM 537 O ARG A 35 15.638 17.406 -4.101 1.00 0.00 O ATOM 538 CB ARG A 35 18.431 17.633 -2.984 1.00 0.00 C ATOM 539 CG ARG A 35 19.956 17.684 -3.095 1.00 0.00 C ATOM 540 CD ARG A 35 20.504 18.732 -2.127 1.00 0.00 C ATOM 541 NE ARG A 35 21.960 18.772 -2.197 1.00 0.00 N ATOM 542 CZ ARG A 35 22.655 19.680 -1.521 1.00 0.00 C ATOM 543 NH1 ARG A 35 22.035 20.561 -0.785 1.00 0.00 N ATOM 544 NH2 ARG A 35 23.958 19.691 -1.595 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.353 15.642 -3.789 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.007 18.616 -3.188 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.137 17.364 -1.969 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.380 16.706 -2.867 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.249 17.929 -4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.094 19.712 -2.371 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.188 18.499 -1.110 1.00 0.00 H new ATOM 0 HE ARG A 35 22.453 18.091 -2.775 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.017 20.553 -0.729 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.569 21.258 -0.266 1.00 0.00 H new ATOM 0 HH21 ARG A 35 24.442 19.003 -2.172 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.492 20.388 -1.076 1.00 0.00 H new ATOM 558 N PHE A 36 15.947 15.316 -3.304 1.00 0.00 N ATOM 559 CA PHE A 36 14.516 15.101 -3.085 1.00 0.00 C ATOM 560 C PHE A 36 14.203 14.963 -1.608 1.00 0.00 C ATOM 561 O PHE A 36 14.466 13.942 -1.003 1.00 0.00 O ATOM 562 CB PHE A 36 14.082 13.823 -3.799 1.00 0.00 C ATOM 563 CG PHE A 36 14.408 13.934 -5.265 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.527 14.584 -6.118 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.592 13.392 -5.764 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.820 14.689 -7.483 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.890 13.498 -7.117 1.00 0.00 C ATOM 568 CZ PHE A 36 15.005 14.143 -7.990 1.00 0.00 C ATOM 0 H PHE A 36 16.545 14.530 -3.049 1.00 0.00 H new ATOM 0 HA PHE A 36 13.978 15.963 -3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.590 12.961 -3.366 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.012 13.663 -3.664 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.614 15.009 -5.728 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.278 12.889 -5.098 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.131 15.192 -8.145 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.810 13.080 -7.498 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.234 14.218 -9.043 1.00 0.00 H new ATOM 578 N ARG A 37 13.646 16.015 -1.028 1.00 0.00 N ATOM 579 CA ARG A 37 13.300 15.997 0.400 1.00 0.00 C ATOM 580 C ARG A 37 11.794 15.842 0.550 1.00 0.00 C ATOM 581 O ARG A 37 11.030 16.774 0.304 1.00 0.00 O ATOM 582 CB ARG A 37 13.740 17.307 1.071 1.00 0.00 C ATOM 583 CG ARG A 37 15.264 17.419 1.024 1.00 0.00 C ATOM 584 CD ARG A 37 15.700 18.783 1.567 1.00 0.00 C ATOM 585 NE ARG A 37 15.412 18.874 2.996 1.00 0.00 N ATOM 586 CZ ARG A 37 16.276 18.422 3.901 1.00 0.00 C ATOM 587 NH1 ARG A 37 17.401 17.885 3.517 1.00 0.00 N ATOM 588 NH2 ARG A 37 15.998 18.516 5.172 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.423 16.886 -1.510 1.00 0.00 H new ATOM 0 HA ARG A 37 13.812 15.162 0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.287 18.158 0.563 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.395 17.332 2.105 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.715 16.621 1.614 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.616 17.296 -0.000 1.00 0.00 H new ATOM 0 HD2 ARG A 37 16.766 18.927 1.394 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.180 19.578 1.033 1.00 0.00 H new ATOM 0 HE ARG A 37 14.534 19.291 3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 37 17.618 17.812 2.523 1.00 0.00 H new ATOM 0 HH12 ARG A 37 18.064 17.538 4.211 1.00 0.00 H new ATOM 0 HH21 ARG A 37 15.118 18.936 5.472 1.00 0.00 H new ATOM 0 HH22 ARG A 37 16.660 18.169 5.866 1.00 0.00 H new ATOM 602 N CYS A 38 11.367 14.644 0.928 1.00 0.00 N ATOM 603 CA CYS A 38 9.943 14.361 1.088 1.00 0.00 C ATOM 604 C CYS A 38 9.601 14.179 2.555 1.00 0.00 C ATOM 605 O CYS A 38 10.241 13.394 3.257 1.00 0.00 O ATOM 606 CB CYS A 38 9.565 13.094 0.322 1.00 0.00 C ATOM 607 SG CYS A 38 7.796 12.777 0.516 1.00 0.00 S ATOM 0 H CYS A 38 11.981 13.855 1.129 1.00 0.00 H new ATOM 0 HA CYS A 38 9.381 15.206 0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.811 13.208 -0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.140 12.246 0.694 1.00 0.00 H new ATOM 0 HG CYS A 38 7.149 13.905 0.505 1.00 0.00 H new ATOM 613 N ASN A 39 8.590 14.903 3.018 1.00 0.00 N ATOM 614 CA ASN A 39 8.161 14.810 4.417 1.00 0.00 C ATOM 615 C ASN A 39 6.826 14.088 4.508 1.00 0.00 C ATOM 616 O ASN A 39 6.037 14.112 3.569 1.00 0.00 O ATOM 617 CB ASN A 39 8.028 16.204 5.023 1.00 0.00 C ATOM 618 CG ASN A 39 9.333 16.973 4.847 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.402 16.473 5.198 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.308 18.164 4.316 1.00 0.00 N ATOM 0 H ASN A 39 8.051 15.559 2.453 1.00 0.00 H new ATOM 0 HA ASN A 39 8.913 14.249 4.972 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.211 16.742 4.543 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.781 16.128 6.082 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.176 18.685 4.190 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.420 18.575 4.026 1.00 0.00 H new ATOM 627 N VAL A 40 6.581 13.437 5.640 1.00 0.00 N ATOM 628 CA VAL A 40 5.332 12.700 5.841 1.00 0.00 C ATOM 629 C VAL A 40 4.588 13.243 7.053 1.00 0.00 C ATOM 630 O VAL A 40 5.094 13.217 8.171 1.00 0.00 O ATOM 631 CB VAL A 40 5.637 11.211 6.048 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.727 11.047 7.116 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.363 10.485 6.500 1.00 0.00 C ATOM 0 H VAL A 40 7.225 13.403 6.430 1.00 0.00 H new ATOM 0 HA VAL A 40 4.705 12.823 4.958 1.00 0.00 H new ATOM 0 HB VAL A 40 5.987 10.782 5.109 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.940 9.988 7.259 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.633 11.559 6.792 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.383 11.478 8.056 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.580 9.427 6.647 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.011 10.917 7.437 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.592 10.595 5.738 1.00 0.00 H new ATOM 643 N THR A 41 3.372 13.716 6.821 1.00 0.00 N ATOM 644 CA THR A 41 2.549 14.250 7.913 1.00 0.00 C ATOM 645 C THR A 41 1.547 13.205 8.388 1.00 0.00 C ATOM 646 O THR A 41 0.697 12.749 7.624 1.00 0.00 O ATOM 647 CB THR A 41 1.802 15.496 7.441 1.00 0.00 C ATOM 648 OG1 THR A 41 2.741 16.521 7.149 1.00 0.00 O ATOM 649 CG2 THR A 41 0.847 15.972 8.538 1.00 0.00 C ATOM 0 H THR A 41 2.932 13.744 5.901 1.00 0.00 H new ATOM 0 HA THR A 41 3.205 14.512 8.743 1.00 0.00 H new ATOM 0 HB THR A 41 1.228 15.259 6.545 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.266 17.322 6.844 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.316 16.861 8.198 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.128 15.184 8.762 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.415 16.211 9.437 1.00 0.00 H new ATOM 657 N PHE A 42 1.648 12.829 9.663 1.00 0.00 N ATOM 658 CA PHE A 42 0.736 11.838 10.226 1.00 0.00 C ATOM 659 C PHE A 42 0.390 12.194 11.671 1.00 0.00 C ATOM 660 O PHE A 42 1.264 12.552 12.458 1.00 0.00 O ATOM 661 CB PHE A 42 1.394 10.444 10.181 1.00 0.00 C ATOM 662 CG PHE A 42 0.326 9.375 10.081 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.527 9.358 8.976 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.185 8.415 11.086 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.521 8.386 8.866 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.810 7.436 10.978 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.662 7.422 9.870 1.00 0.00 C ATOM 0 H PHE A 42 2.343 13.191 10.316 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.181 11.829 9.636 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.069 10.378 9.327 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.996 10.287 11.076 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.416 10.102 8.201 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.841 8.428 11.944 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.179 8.377 8.010 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.919 6.691 11.752 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.430 6.667 9.789 1.00 0.00 H new ATOM 677 N CYS A 43 -0.885 12.076 12.014 1.00 0.00 N ATOM 678 CA CYS A 43 -1.331 12.377 13.366 1.00 0.00 C ATOM 679 C CYS A 43 -0.854 13.762 13.793 1.00 0.00 C ATOM 680 O CYS A 43 -0.563 13.994 14.965 1.00 0.00 O ATOM 681 CB CYS A 43 -0.794 11.326 14.340 1.00 0.00 C ATOM 682 SG CYS A 43 -1.459 11.639 15.994 1.00 0.00 S ATOM 0 H CYS A 43 -1.624 11.776 11.379 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.421 12.361 13.380 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.076 10.328 14.006 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.295 11.359 14.362 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.342 12.903 16.277 1.00 0.00 H new ATOM 688 N GLY A 44 -0.783 14.680 12.833 1.00 0.00 N ATOM 689 CA GLY A 44 -0.347 16.037 13.128 1.00 0.00 C ATOM 690 C GLY A 44 1.139 16.075 13.454 1.00 0.00 C ATOM 691 O GLY A 44 1.583 16.868 14.283 1.00 0.00 O ATOM 0 H GLY A 44 -1.019 14.510 11.855 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.552 16.682 12.274 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.917 16.431 13.969 1.00 0.00 H new ATOM 695 N GLN A 45 1.904 15.205 12.802 1.00 0.00 N ATOM 696 CA GLN A 45 3.347 15.140 13.027 1.00 0.00 C ATOM 697 C GLN A 45 4.079 14.946 11.709 1.00 0.00 C ATOM 698 O GLN A 45 3.785 14.020 10.955 1.00 0.00 O ATOM 699 CB GLN A 45 3.675 13.990 13.973 1.00 0.00 C ATOM 700 CG GLN A 45 3.086 14.281 15.352 1.00 0.00 C ATOM 701 CD GLN A 45 3.395 13.132 16.304 1.00 0.00 C ATOM 702 OE1 GLN A 45 2.917 12.013 16.106 1.00 0.00 O ATOM 703 NE2 GLN A 45 4.174 13.339 17.329 1.00 0.00 N ATOM 0 H GLN A 45 1.552 14.537 12.116 1.00 0.00 H new ATOM 0 HA GLN A 45 3.672 16.078 13.476 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.270 13.057 13.582 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.755 13.862 14.047 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.499 15.210 15.744 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.008 14.420 15.274 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.568 14.266 17.491 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.389 12.574 17.969 1.00 0.00 H new ATOM 712 N THR A 46 5.029 15.837 11.425 1.00 0.00 N ATOM 713 CA THR A 46 5.793 15.763 10.179 1.00 0.00 C ATOM 714 C THR A 46 7.202 15.250 10.432 1.00 0.00 C ATOM 715 O THR A 46 8.030 15.944 11.020 1.00 0.00 O ATOM 716 CB THR A 46 5.867 17.151 9.536 1.00 0.00 C ATOM 717 OG1 THR A 46 4.554 17.678 9.396 1.00 0.00 O ATOM 718 CG2 THR A 46 6.525 17.044 8.162 1.00 0.00 C ATOM 0 H THR A 46 5.287 16.613 12.035 1.00 0.00 H new ATOM 0 HA THR A 46 5.286 15.069 9.509 1.00 0.00 H new ATOM 0 HB THR A 46 6.458 17.813 10.168 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.104 17.239 8.645 1.00 0.00 H new ATOM 0 HG21 THR A 46 6.577 18.032 7.706 1.00 0.00 H new ATOM 0 HG22 THR A 46 7.532 16.641 8.271 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.936 16.382 7.527 1.00 0.00 H new ATOM 726 N PHE A 47 7.471 14.026 9.978 1.00 0.00 N ATOM 727 CA PHE A 47 8.788 13.424 10.157 1.00 0.00 C ATOM 728 C PHE A 47 9.634 13.651 8.911 1.00 0.00 C ATOM 729 O PHE A 47 9.132 13.576 7.787 1.00 0.00 O ATOM 730 CB PHE A 47 8.658 11.927 10.425 1.00 0.00 C ATOM 731 CG PHE A 47 8.102 11.717 11.814 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.730 11.834 12.034 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.956 11.398 12.875 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.205 11.632 13.317 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.436 11.198 14.158 1.00 0.00 C ATOM 736 CZ PHE A 47 7.060 11.314 14.380 1.00 0.00 C ATOM 0 H PHE A 47 6.798 13.437 9.487 1.00 0.00 H new ATOM 0 HA PHE A 47 9.272 13.893 11.014 1.00 0.00 H new ATOM 0 HB2 PHE A 47 8.002 11.469 9.685 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.630 11.443 10.333 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.071 12.081 11.214 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.018 11.306 12.703 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.142 11.721 13.486 1.00 0.00 H new ATOM 0 HE2 PHE A 47 9.097 10.954 14.977 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.657 11.159 15.370 1.00 0.00 H new ATOM 746 N GLN A 48 10.920 13.923 9.112 1.00 0.00 N ATOM 747 CA GLN A 48 11.832 14.159 7.993 1.00 0.00 C ATOM 748 C GLN A 48 13.214 13.601 8.307 1.00 0.00 C ATOM 749 O GLN A 48 13.641 13.582 9.460 1.00 0.00 O ATOM 750 CB GLN A 48 11.936 15.660 7.715 1.00 0.00 C ATOM 751 CG GLN A 48 12.816 15.892 6.486 1.00 0.00 C ATOM 752 CD GLN A 48 12.759 17.359 6.074 1.00 0.00 C ATOM 753 OE1 GLN A 48 11.888 18.100 6.531 1.00 0.00 O ATOM 754 NE2 GLN A 48 13.632 17.821 5.223 1.00 0.00 N ATOM 0 H GLN A 48 11.354 13.986 10.033 1.00 0.00 H new ATOM 0 HA GLN A 48 11.439 13.653 7.111 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.944 16.079 7.549 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.358 16.172 8.580 1.00 0.00 H new ATOM 0 HG2 GLN A 48 13.845 15.607 6.706 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.480 15.261 5.663 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.352 17.205 4.846 1.00 0.00 H new ATOM 0 HE22 GLN A 48 13.595 18.799 4.934 1.00 0.00 H new ATOM 763 N SER A 49 13.909 13.143 7.270 1.00 0.00 N ATOM 764 CA SER A 49 15.246 12.584 7.443 1.00 0.00 C ATOM 765 C SER A 49 16.292 13.692 7.446 1.00 0.00 C ATOM 766 O SER A 49 16.033 14.805 6.990 1.00 0.00 O ATOM 767 CB SER A 49 15.551 11.597 6.315 1.00 0.00 C ATOM 768 OG SER A 49 16.038 12.310 5.186 1.00 0.00 O ATOM 0 H SER A 49 13.572 13.147 6.307 1.00 0.00 H new ATOM 0 HA SER A 49 15.280 12.063 8.400 1.00 0.00 H new ATOM 0 HB2 SER A 49 16.290 10.867 6.645 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.651 11.042 6.049 1.00 0.00 H new ATOM 0 HG SER A 49 16.897 11.931 4.905 1.00 0.00 H new ATOM 774 N SER A 50 17.479 13.379 7.959 1.00 0.00 N ATOM 775 CA SER A 50 18.564 14.355 8.011 1.00 0.00 C ATOM 776 C SER A 50 19.384 14.311 6.730 1.00 0.00 C ATOM 777 O SER A 50 20.268 15.141 6.526 1.00 0.00 O ATOM 778 CB SER A 50 19.469 14.066 9.207 1.00 0.00 C ATOM 779 OG SER A 50 20.068 12.786 9.044 1.00 0.00 O ATOM 0 H SER A 50 17.713 12.463 8.342 1.00 0.00 H new ATOM 0 HA SER A 50 18.129 15.349 8.117 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.239 14.833 9.289 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.891 14.095 10.131 1.00 0.00 H new ATOM 0 HG SER A 50 20.651 12.598 9.809 1.00 0.00 H new ATOM 785 N GLU A 51 19.087 13.339 5.869 1.00 0.00 N ATOM 786 CA GLU A 51 19.805 13.191 4.602 1.00 0.00 C ATOM 787 C GLU A 51 18.833 13.249 3.433 1.00 0.00 C ATOM 788 O GLU A 51 17.641 12.994 3.586 1.00 0.00 O ATOM 789 CB GLU A 51 20.553 11.859 4.581 1.00 0.00 C ATOM 790 CG GLU A 51 21.690 11.895 5.604 1.00 0.00 C ATOM 791 CD GLU A 51 22.394 10.542 5.647 1.00 0.00 C ATOM 792 OE1 GLU A 51 21.964 9.651 4.935 1.00 0.00 O ATOM 793 OE2 GLU A 51 23.356 10.421 6.388 1.00 0.00 O1- ATOM 0 H GLU A 51 18.357 12.644 6.024 1.00 0.00 H new ATOM 0 HA GLU A 51 20.519 14.009 4.509 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.869 11.042 4.811 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.952 11.670 3.585 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.402 12.677 5.341 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.296 12.141 6.590 1.00 0.00 H new ATOM 800 N PHE A 52 19.353 13.598 2.266 1.00 0.00 N ATOM 801 CA PHE A 52 18.533 13.710 1.060 1.00 0.00 C ATOM 802 C PHE A 52 18.783 12.522 0.149 1.00 0.00 C ATOM 803 O PHE A 52 19.909 12.063 -0.015 1.00 0.00 O ATOM 804 CB PHE A 52 18.851 15.019 0.305 1.00 0.00 C ATOM 805 CG PHE A 52 20.223 15.505 0.703 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.439 15.935 2.005 1.00 0.00 C ATOM 807 CD2 PHE A 52 21.256 15.526 -0.225 1.00 0.00 C ATOM 808 CE1 PHE A 52 21.713 16.395 2.396 1.00 0.00 C ATOM 809 CE2 PHE A 52 22.528 15.985 0.148 1.00 0.00 C ATOM 810 CZ PHE A 52 22.758 16.421 1.461 1.00 0.00 C ATOM 0 H PHE A 52 20.341 13.810 2.124 1.00 0.00 H new ATOM 0 HA PHE A 52 17.485 13.723 1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 52 18.811 14.850 -0.771 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.103 15.777 0.537 1.00 0.00 H new ATOM 0 HD1 PHE A 52 19.630 15.917 2.720 1.00 0.00 H new ATOM 0 HD2 PHE A 52 21.080 15.188 -1.236 1.00 0.00 H new ATOM 0 HE1 PHE A 52 21.883 16.726 3.410 1.00 0.00 H new ATOM 0 HE2 PHE A 52 23.330 16.003 -0.575 1.00 0.00 H new ATOM 0 HZ PHE A 52 23.736 16.775 1.751 1.00 0.00 H new ATOM 820 N PHE A 53 17.713 12.031 -0.422 1.00 0.00 N ATOM 821 CA PHE A 53 17.789 10.876 -1.326 1.00 0.00 C ATOM 822 C PHE A 53 17.971 11.334 -2.779 1.00 0.00 C ATOM 823 O PHE A 53 17.472 12.391 -3.167 1.00 0.00 O ATOM 824 CB PHE A 53 16.530 9.998 -1.215 1.00 0.00 C ATOM 825 CG PHE A 53 15.966 10.130 0.171 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.159 11.224 0.494 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.244 9.165 1.134 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.627 11.354 1.779 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.715 9.298 2.414 1.00 0.00 C ATOM 830 CZ PHE A 53 14.906 10.388 2.742 1.00 0.00 C ATOM 0 H PHE A 53 16.772 12.402 -0.287 1.00 0.00 H new ATOM 0 HA PHE A 53 18.654 10.284 -1.027 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.790 10.305 -1.954 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.777 8.957 -1.424 1.00 0.00 H new ATOM 0 HD1 PHE A 53 14.945 11.973 -0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.867 8.317 0.889 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.002 12.200 2.024 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.932 8.550 3.162 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.499 10.481 3.738 1.00 0.00 H new ATOM 840 N PRO A 54 18.668 10.565 -3.581 1.00 0.00 N ATOM 841 CA PRO A 54 18.918 10.904 -5.010 1.00 0.00 C ATOM 842 C PRO A 54 17.694 10.666 -5.886 1.00 0.00 C ATOM 843 O PRO A 54 17.710 10.966 -7.076 1.00 0.00 O ATOM 844 CB PRO A 54 20.071 9.970 -5.398 1.00 0.00 C ATOM 845 CG PRO A 54 19.909 8.773 -4.516 1.00 0.00 C ATOM 846 CD PRO A 54 19.287 9.276 -3.217 1.00 0.00 C ATOM 0 HA PRO A 54 19.151 11.960 -5.150 1.00 0.00 H new ATOM 0 HB2 PRO A 54 20.019 9.695 -6.451 1.00 0.00 H new ATOM 0 HB3 PRO A 54 21.038 10.449 -5.241 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.271 8.026 -4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.871 8.297 -4.327 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.547 8.574 -2.833 1.00 0.00 H new ATOM 0 HD3 PRO A 54 20.040 9.402 -2.439 1.00 0.00 H new ATOM 854 N THR A 55 16.644 10.102 -5.295 1.00 0.00 N ATOM 855 CA THR A 55 15.417 9.811 -6.037 1.00 0.00 C ATOM 856 C THR A 55 14.197 10.290 -5.268 1.00 0.00 C ATOM 857 O THR A 55 14.239 10.470 -4.051 1.00 0.00 O ATOM 858 CB THR A 55 15.310 8.302 -6.282 1.00 0.00 C ATOM 859 OG1 THR A 55 16.344 7.884 -7.159 1.00 0.00 O ATOM 860 CG2 THR A 55 13.947 7.975 -6.892 1.00 0.00 C ATOM 0 H THR A 55 16.616 9.838 -4.310 1.00 0.00 H new ATOM 0 HA THR A 55 15.455 10.337 -6.991 1.00 0.00 H new ATOM 0 HB THR A 55 15.413 7.775 -5.333 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.273 6.919 -7.312 1.00 0.00 H new ATOM 0 HG21 THR A 55 13.874 6.901 -7.065 1.00 0.00 H new ATOM 0 HG22 THR A 55 13.158 8.287 -6.208 1.00 0.00 H new ATOM 0 HG23 THR A 55 13.836 8.503 -7.839 1.00 0.00 H new ATOM 868 N LEU A 56 13.120 10.545 -6.003 1.00 0.00 N ATOM 869 CA LEU A 56 11.900 11.037 -5.382 1.00 0.00 C ATOM 870 C LEU A 56 11.239 9.953 -4.532 1.00 0.00 C ATOM 871 O LEU A 56 11.124 10.099 -3.312 1.00 0.00 O ATOM 872 CB LEU A 56 10.914 11.508 -6.469 1.00 0.00 C ATOM 873 CG LEU A 56 10.167 12.756 -5.987 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.234 13.239 -7.081 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.359 12.415 -4.730 1.00 0.00 C ATOM 0 H LEU A 56 13.068 10.421 -7.014 1.00 0.00 H new ATOM 0 HA LEU A 56 12.163 11.873 -4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.453 11.729 -7.391 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.204 10.713 -6.698 1.00 0.00 H new ATOM 0 HG LEU A 56 10.884 13.543 -5.751 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.702 14.127 -6.740 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.813 13.483 -7.972 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.516 12.455 -7.319 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.828 13.303 -4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.640 11.629 -4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.034 12.071 -3.946 1.00 0.00 H new ATOM 887 N LYS A 57 10.785 8.887 -5.181 1.00 0.00 N ATOM 888 CA LYS A 57 10.098 7.821 -4.476 1.00 0.00 C ATOM 889 C LYS A 57 10.924 7.343 -3.295 1.00 0.00 C ATOM 890 O LYS A 57 10.371 7.035 -2.240 1.00 0.00 O ATOM 891 CB LYS A 57 9.873 6.647 -5.437 1.00 0.00 C ATOM 892 CG LYS A 57 9.089 7.109 -6.673 1.00 0.00 C ATOM 893 CD LYS A 57 7.613 7.304 -6.317 1.00 0.00 C ATOM 894 CE LYS A 57 6.816 7.606 -7.581 1.00 0.00 C ATOM 895 NZ LYS A 57 5.372 7.725 -7.235 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.881 8.742 -6.186 1.00 0.00 H new ATOM 0 HA LYS A 57 9.144 8.200 -4.109 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.833 6.230 -5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.327 5.852 -4.929 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.507 8.043 -7.050 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.185 6.372 -7.470 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.223 6.407 -5.835 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.506 8.121 -5.604 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.170 8.531 -8.036 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.962 6.813 -8.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.825 7.931 -8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.040 6.832 -6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.242 8.496 -6.549 1.00 0.00 H new ATOM 909 N SER A 58 12.233 7.301 -3.470 1.00 0.00 N ATOM 910 CA SER A 58 13.114 6.864 -2.398 1.00 0.00 C ATOM 911 C SER A 58 12.872 7.693 -1.140 1.00 0.00 C ATOM 912 O SER A 58 13.012 7.193 -0.024 1.00 0.00 O ATOM 913 CB SER A 58 14.569 7.003 -2.834 1.00 0.00 C ATOM 914 OG SER A 58 14.835 8.361 -3.165 1.00 0.00 O ATOM 0 H SER A 58 12.707 7.561 -4.335 1.00 0.00 H new ATOM 0 HA SER A 58 12.902 5.818 -2.176 1.00 0.00 H new ATOM 0 HB2 SER A 58 15.233 6.675 -2.034 1.00 0.00 H new ATOM 0 HB3 SER A 58 14.765 6.362 -3.694 1.00 0.00 H new ATOM 0 HG SER A 58 13.990 8.830 -3.326 1.00 0.00 H new ATOM 920 N ALA A 59 12.524 8.963 -1.324 1.00 0.00 N ATOM 921 CA ALA A 59 12.269 9.844 -0.194 1.00 0.00 C ATOM 922 C ALA A 59 10.950 9.491 0.485 1.00 0.00 C ATOM 923 O ALA A 59 10.851 9.496 1.713 1.00 0.00 O ATOM 924 CB ALA A 59 12.231 11.298 -0.670 1.00 0.00 C ATOM 0 H ALA A 59 12.413 9.401 -2.239 1.00 0.00 H new ATOM 0 HA ALA A 59 13.074 9.716 0.530 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.040 11.954 0.179 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.188 11.558 -1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.438 11.419 -1.408 1.00 0.00 H new ATOM 930 N GLU A 60 9.940 9.188 -0.322 1.00 0.00 N ATOM 931 CA GLU A 60 8.627 8.836 0.210 1.00 0.00 C ATOM 932 C GLU A 60 8.708 7.540 1.010 1.00 0.00 C ATOM 933 O GLU A 60 8.084 7.409 2.061 1.00 0.00 O ATOM 934 CB GLU A 60 7.629 8.665 -0.938 1.00 0.00 C ATOM 935 CG GLU A 60 7.377 10.020 -1.602 1.00 0.00 C ATOM 936 CD GLU A 60 6.469 9.848 -2.814 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.096 8.722 -3.095 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.159 10.847 -3.442 1.00 0.00 O1- ATOM 0 H GLU A 60 10.003 9.179 -1.340 1.00 0.00 H new ATOM 0 HA GLU A 60 8.292 9.639 0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.018 7.957 -1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.693 8.253 -0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.918 10.704 -0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.324 10.466 -1.907 1.00 0.00 H new ATOM 945 N HIS A 61 9.478 6.582 0.501 1.00 0.00 N ATOM 946 CA HIS A 61 9.624 5.299 1.178 1.00 0.00 C ATOM 947 C HIS A 61 10.388 5.463 2.488 1.00 0.00 C ATOM 948 O HIS A 61 9.991 4.927 3.524 1.00 0.00 O ATOM 949 CB HIS A 61 10.370 4.315 0.273 1.00 0.00 C ATOM 950 CG HIS A 61 9.682 4.239 -1.061 1.00 0.00 C ATOM 951 ND1 HIS A 61 8.307 4.352 -1.193 1.00 0.00 N ATOM 952 CD2 HIS A 61 10.168 4.065 -2.335 1.00 0.00 C ATOM 953 CE1 HIS A 61 8.016 4.245 -2.503 1.00 0.00 C ATOM 954 NE2 HIS A 61 9.113 4.069 -3.243 1.00 0.00 N ATOM 0 H HIS A 61 10.005 6.669 -0.368 1.00 0.00 H new ATOM 0 HA HIS A 61 8.629 4.913 1.398 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.404 4.636 0.143 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.398 3.329 0.736 1.00 0.00 H new ATOM 0 HD1 HIS A 61 7.638 4.491 -0.436 1.00 0.00 H new ATOM 0 HD2 HIS A 61 11.210 3.944 -2.592 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.016 4.295 -2.907 1.00 0.00 H new ATOM 962 N ALA A 62 11.490 6.204 2.433 1.00 0.00 N ATOM 963 CA ALA A 62 12.308 6.429 3.618 1.00 0.00 C ATOM 964 C ALA A 62 11.566 7.290 4.634 1.00 0.00 C ATOM 965 O ALA A 62 11.647 7.055 5.839 1.00 0.00 O ATOM 966 CB ALA A 62 13.617 7.118 3.224 1.00 0.00 C ATOM 0 H ALA A 62 11.835 6.656 1.586 1.00 0.00 H new ATOM 0 HA ALA A 62 12.525 5.462 4.072 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.224 7.283 4.114 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.164 6.486 2.524 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.396 8.076 2.752 1.00 0.00 H new ATOM 972 N ALA A 63 10.850 8.292 4.142 1.00 0.00 N ATOM 973 CA ALA A 63 10.103 9.186 5.021 1.00 0.00 C ATOM 974 C ALA A 63 9.071 8.410 5.828 1.00 0.00 C ATOM 975 O ALA A 63 8.983 8.566 7.045 1.00 0.00 O ATOM 976 CB ALA A 63 9.397 10.260 4.187 1.00 0.00 C ATOM 0 H ALA A 63 10.770 8.506 3.148 1.00 0.00 H new ATOM 0 HA ALA A 63 10.804 9.657 5.710 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.840 10.925 4.847 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.138 10.835 3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.710 9.784 3.488 1.00 0.00 H new ATOM 982 N ALA A 64 8.290 7.576 5.145 1.00 0.00 N ATOM 983 CA ALA A 64 7.267 6.787 5.815 1.00 0.00 C ATOM 984 C ALA A 64 7.899 5.872 6.856 1.00 0.00 C ATOM 985 O ALA A 64 7.329 5.650 7.914 1.00 0.00 O ATOM 986 CB ALA A 64 6.499 5.951 4.792 1.00 0.00 C ATOM 0 H ALA A 64 8.347 7.432 4.137 1.00 0.00 H new ATOM 0 HA ALA A 64 6.577 7.466 6.316 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.735 5.364 5.302 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.024 6.611 4.066 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.189 5.282 4.278 1.00 0.00 H new ATOM 992 N LYS A 65 9.077 5.342 6.548 1.00 0.00 N ATOM 993 CA LYS A 65 9.771 4.457 7.475 1.00 0.00 C ATOM 994 C LYS A 65 10.015 5.171 8.802 1.00 0.00 C ATOM 995 O LYS A 65 9.754 4.608 9.864 1.00 0.00 O ATOM 996 CB LYS A 65 11.117 4.040 6.876 1.00 0.00 C ATOM 997 CG LYS A 65 11.799 3.032 7.803 1.00 0.00 C ATOM 998 CD LYS A 65 13.125 2.581 7.188 1.00 0.00 C ATOM 999 CE LYS A 65 13.788 1.554 8.107 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.062 1.086 7.490 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.569 5.508 5.670 1.00 0.00 H new ATOM 0 HA LYS A 65 9.153 3.576 7.648 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.967 3.600 5.890 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.754 4.915 6.741 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.975 3.483 8.780 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.149 2.171 7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 65 12.953 2.146 6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.783 3.438 7.047 1.00 0.00 H new ATOM 0 HE2 LYS A 65 13.985 1.997 9.083 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.118 0.710 8.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 15.514 0.387 8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 14.861 0.648 6.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.701 1.896 7.357 1.00 0.00 H new ATOM 1014 N ILE A 66 10.525 6.399 8.739 1.00 0.00 N ATOM 1015 CA ILE A 66 10.811 7.152 9.955 1.00 0.00 C ATOM 1016 C ILE A 66 9.543 7.312 10.790 1.00 0.00 C ATOM 1017 O ILE A 66 9.554 7.078 11.998 1.00 0.00 O ATOM 1018 CB ILE A 66 11.357 8.535 9.586 1.00 0.00 C ATOM 1019 CG1 ILE A 66 12.644 8.376 8.773 1.00 0.00 C ATOM 1020 CG2 ILE A 66 11.656 9.324 10.857 1.00 0.00 C ATOM 1021 CD1 ILE A 66 13.063 9.734 8.202 1.00 0.00 C ATOM 0 H ILE A 66 10.746 6.887 7.871 1.00 0.00 H new ATOM 0 HA ILE A 66 11.553 6.608 10.539 1.00 0.00 H new ATOM 0 HB ILE A 66 10.614 9.069 8.994 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.437 7.975 9.404 1.00 0.00 H new ATOM 0 HG13 ILE A 66 12.489 7.662 7.964 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.044 10.307 10.592 1.00 0.00 H new ATOM 0 HG22 ILE A 66 10.741 9.440 11.437 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.397 8.789 11.451 1.00 0.00 H new ATOM 0 HD11 ILE A 66 13.980 9.618 7.624 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.272 10.117 7.557 1.00 0.00 H new ATOM 0 HD13 ILE A 66 13.236 10.435 9.019 1.00 0.00 H new ATOM 1033 N ALA A 67 8.456 7.707 10.138 1.00 0.00 N ATOM 1034 CA ALA A 67 7.188 7.888 10.836 1.00 0.00 C ATOM 1035 C ALA A 67 6.643 6.546 11.315 1.00 0.00 C ATOM 1036 O ALA A 67 6.192 6.416 12.450 1.00 0.00 O ATOM 1037 CB ALA A 67 6.175 8.555 9.908 1.00 0.00 C ATOM 0 H ALA A 67 8.426 7.906 9.138 1.00 0.00 H new ATOM 0 HA ALA A 67 7.358 8.525 11.704 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.230 8.687 10.435 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.554 9.527 9.594 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.016 7.927 9.031 1.00 0.00 H new ATOM 1043 N VAL A 68 6.690 5.549 10.441 1.00 0.00 N ATOM 1044 CA VAL A 68 6.195 4.222 10.778 1.00 0.00 C ATOM 1045 C VAL A 68 6.940 3.679 11.994 1.00 0.00 C ATOM 1046 O VAL A 68 6.332 3.083 12.881 1.00 0.00 O ATOM 1047 CB VAL A 68 6.389 3.271 9.585 1.00 0.00 C ATOM 1048 CG1 VAL A 68 6.274 1.816 10.055 1.00 0.00 C ATOM 1049 CG2 VAL A 68 5.315 3.548 8.529 1.00 0.00 C ATOM 0 H VAL A 68 7.065 5.634 9.496 1.00 0.00 H new ATOM 0 HA VAL A 68 5.133 4.292 11.012 1.00 0.00 H new ATOM 0 HB VAL A 68 7.377 3.435 9.155 1.00 0.00 H new ATOM 0 HG11 VAL A 68 6.412 1.147 9.205 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.040 1.614 10.804 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.288 1.651 10.490 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.453 2.874 7.684 1.00 0.00 H new ATOM 0 HG22 VAL A 68 4.328 3.388 8.963 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.398 4.580 8.187 1.00 0.00 H new ATOM 1059 N ALA A 69 8.250 3.876 12.021 1.00 0.00 N ATOM 1060 CA ALA A 69 9.060 3.394 13.131 1.00 0.00 C ATOM 1061 C ALA A 69 8.665 4.095 14.425 1.00 0.00 C ATOM 1062 O ALA A 69 8.855 3.557 15.516 1.00 0.00 O ATOM 1063 CB ALA A 69 10.541 3.640 12.839 1.00 0.00 C ATOM 0 H ALA A 69 8.772 4.363 11.293 1.00 0.00 H new ATOM 0 HA ALA A 69 8.888 2.324 13.248 1.00 0.00 H new ATOM 0 HB1 ALA A 69 11.141 3.277 13.673 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.825 3.110 11.930 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.713 4.708 12.706 1.00 0.00 H new ATOM 1069 N SER A 70 8.124 5.303 14.297 1.00 0.00 N ATOM 1070 CA SER A 70 7.707 6.070 15.468 1.00 0.00 C ATOM 1071 C SER A 70 6.520 5.401 16.154 1.00 0.00 C ATOM 1072 O SER A 70 6.465 5.312 17.381 1.00 0.00 O ATOM 1073 CB SER A 70 7.331 7.492 15.051 1.00 0.00 C ATOM 1074 OG SER A 70 7.329 8.330 16.198 1.00 0.00 O ATOM 0 H SER A 70 7.965 5.769 13.404 1.00 0.00 H new ATOM 0 HA SER A 70 8.539 6.108 16.172 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.040 7.867 14.313 1.00 0.00 H new ATOM 0 HB3 SER A 70 6.348 7.498 14.580 1.00 0.00 H new ATOM 0 HG SER A 70 7.259 9.267 15.919 1.00 0.00 H new