USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 488 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 6 GLN : amide:sc= 0.838 K(o=1.6,f=0.9) USER MOD Set 1.2: A 72 SER OG : rot -150:sc= 0.747 USER MOD Set 2.1: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 52 THR OG1 : rot -130:sc= 0 USER MOD Set 3.1: A 5 GLN : amide:sc= 1.16 K(o=2.4,f=-0.22) USER MOD Set 3.2: A 73 TYR OH : rot 87:sc= 1.21 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 12 SER OG : rot -130:sc= -0.154 USER MOD Single : A 13 ASN : amide:sc= -0.0213 K(o=-0.021,f=-2.7!) USER MOD Single : A 14 LYS NZ :NH3+ -146:sc= -0.0364 (180deg=-0.334) USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= -0.0397 (180deg=-0.321) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0215) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.803 K(o=-0.8,f=0) USER MOD Single : A 58 GLN : amide:sc= 0.868 K(o=0.87,f=-6.8!) USER MOD Single : A 59 GLN : amide:sc= -1.38 K(o=-1.4,f=-0.02) USER MOD Single : A 60 TYR OH : rot 180:sc= -0.427 USER MOD Single : A 61 HIS : no HD1:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.463 USER MOD Single : A 74 LYS NZ :NH3+ -171:sc= -0.0113 (180deg=-0.139) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 SER OG : rot -70:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 63 N GLN A 5 3.732 -10.788 -5.912 1.00 0.00 N ATOM 64 CA GLN A 5 4.964 -10.069 -5.645 1.00 0.00 C ATOM 65 C GLN A 5 5.006 -9.592 -4.208 1.00 0.00 C ATOM 66 O GLN A 5 4.097 -8.899 -3.743 1.00 0.00 O ATOM 67 CB GLN A 5 5.138 -8.887 -6.599 1.00 0.00 C ATOM 68 CG GLN A 5 5.273 -9.302 -8.053 1.00 0.00 C ATOM 69 CD GLN A 5 5.836 -8.203 -8.931 1.00 0.00 C ATOM 70 OE1 GLN A 5 5.645 -7.015 -8.669 1.00 0.00 O ATOM 71 NE2 GLN A 5 6.547 -8.596 -9.974 1.00 0.00 N ATOM 0 HA GLN A 5 5.790 -10.761 -5.809 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.283 -8.218 -6.497 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.022 -8.321 -6.307 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.919 -10.178 -8.117 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.295 -9.599 -8.433 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.681 -9.591 -10.154 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.962 -7.904 -10.598 1.00 0.00 H new ATOM 80 N GLN A 6 6.050 -9.996 -3.500 1.00 0.00 N ATOM 81 CA GLN A 6 6.258 -9.564 -2.135 1.00 0.00 C ATOM 82 C GLN A 6 7.613 -8.890 -2.003 1.00 0.00 C ATOM 83 O GLN A 6 8.656 -9.538 -2.089 1.00 0.00 O ATOM 84 CB GLN A 6 6.166 -10.750 -1.172 1.00 0.00 C ATOM 85 CG GLN A 6 4.800 -11.416 -1.150 1.00 0.00 C ATOM 86 CD GLN A 6 4.701 -12.517 -0.115 1.00 0.00 C ATOM 87 OE1 GLN A 6 5.690 -13.177 0.206 1.00 0.00 O ATOM 88 NE2 GLN A 6 3.508 -12.723 0.417 1.00 0.00 N ATOM 0 H GLN A 6 6.768 -10.627 -3.856 1.00 0.00 H new ATOM 0 HA GLN A 6 5.477 -8.849 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.917 -11.490 -1.449 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.410 -10.409 -0.166 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.037 -10.664 -0.948 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.587 -11.830 -2.136 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.714 -12.154 0.124 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.382 -13.451 1.121 1.00 0.00 H new ATOM 97 N LYS A 7 7.591 -7.585 -1.807 1.00 0.00 N ATOM 98 CA LYS A 7 8.810 -6.818 -1.630 1.00 0.00 C ATOM 99 C LYS A 7 8.536 -5.646 -0.710 1.00 0.00 C ATOM 100 O LYS A 7 7.381 -5.296 -0.485 1.00 0.00 O ATOM 101 CB LYS A 7 9.350 -6.309 -2.970 1.00 0.00 C ATOM 102 CG LYS A 7 8.447 -5.288 -3.645 1.00 0.00 C ATOM 103 CD LYS A 7 9.108 -4.684 -4.872 1.00 0.00 C ATOM 104 CE LYS A 7 9.353 -5.731 -5.946 1.00 0.00 C ATOM 105 NZ LYS A 7 9.910 -5.133 -7.187 1.00 0.00 N ATOM 0 H LYS A 7 6.736 -7.031 -1.766 1.00 0.00 H new ATOM 0 HA LYS A 7 9.565 -7.470 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.332 -5.863 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.490 -7.157 -3.641 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.510 -5.764 -3.933 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.199 -4.497 -2.938 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.477 -3.891 -5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.055 -4.225 -4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.041 -6.486 -5.566 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.417 -6.240 -6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.063 -5.880 -7.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.242 -4.431 -7.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.816 -4.669 -6.973 1.00 0.00 H new ATOM 119 N GLN A 8 9.580 -5.045 -0.186 1.00 0.00 N ATOM 120 CA GLN A 8 9.421 -3.932 0.727 1.00 0.00 C ATOM 121 C GLN A 8 9.299 -2.621 -0.047 1.00 0.00 C ATOM 122 O GLN A 8 10.047 -2.371 -0.997 1.00 0.00 O ATOM 123 CB GLN A 8 10.588 -3.900 1.710 1.00 0.00 C ATOM 124 CG GLN A 8 10.774 -5.225 2.432 1.00 0.00 C ATOM 125 CD GLN A 8 11.939 -5.223 3.399 1.00 0.00 C ATOM 126 OE1 GLN A 8 12.921 -4.509 3.210 1.00 0.00 O ATOM 127 NE2 GLN A 8 11.837 -6.034 4.438 1.00 0.00 N ATOM 0 H GLN A 8 10.548 -5.306 -0.375 1.00 0.00 H new ATOM 0 HA GLN A 8 8.501 -4.060 1.298 1.00 0.00 H new ATOM 0 HB2 GLN A 8 11.504 -3.649 1.175 1.00 0.00 H new ATOM 0 HB3 GLN A 8 10.421 -3.110 2.443 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.860 -5.466 2.976 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.924 -6.014 1.695 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.003 -6.609 4.556 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.592 -6.084 5.122 1.00 0.00 H new ATOM 136 N VAL A 9 8.332 -1.806 0.347 1.00 0.00 N ATOM 137 CA VAL A 9 8.045 -0.553 -0.336 1.00 0.00 C ATOM 138 C VAL A 9 7.930 0.597 0.655 1.00 0.00 C ATOM 139 O VAL A 9 7.901 0.387 1.869 1.00 0.00 O ATOM 140 CB VAL A 9 6.733 -0.634 -1.151 1.00 0.00 C ATOM 141 CG1 VAL A 9 6.860 -1.630 -2.296 1.00 0.00 C ATOM 142 CG2 VAL A 9 5.567 -1.006 -0.249 1.00 0.00 C ATOM 0 H VAL A 9 7.726 -1.993 1.146 1.00 0.00 H new ATOM 0 HA VAL A 9 8.878 -0.372 -1.016 1.00 0.00 H new ATOM 0 HB VAL A 9 6.541 0.350 -1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.923 -1.667 -2.852 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.665 -1.319 -2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.083 -2.619 -1.895 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.652 -1.058 -0.840 1.00 0.00 H new ATOM 0 HG22 VAL A 9 5.758 -1.976 0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.454 -0.251 0.529 1.00 0.00 H new ATOM 152 N VAL A 10 7.883 1.808 0.127 1.00 0.00 N ATOM 153 CA VAL A 10 7.688 2.995 0.939 1.00 0.00 C ATOM 154 C VAL A 10 6.262 3.510 0.797 1.00 0.00 C ATOM 155 O VAL A 10 5.835 3.873 -0.303 1.00 0.00 O ATOM 156 CB VAL A 10 8.647 4.132 0.528 1.00 0.00 C ATOM 157 CG1 VAL A 10 8.539 5.305 1.492 1.00 0.00 C ATOM 158 CG2 VAL A 10 10.080 3.639 0.444 1.00 0.00 C ATOM 0 H VAL A 10 7.978 1.995 -0.871 1.00 0.00 H new ATOM 0 HA VAL A 10 7.891 2.706 1.970 1.00 0.00 H new ATOM 0 HB VAL A 10 8.351 4.474 -0.464 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.224 6.094 1.183 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.518 5.687 1.487 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.797 4.974 2.498 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.732 4.463 0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.391 3.257 1.416 1.00 0.00 H new ATOM 0 HG23 VAL A 10 10.148 2.843 -0.297 1.00 0.00 H new ATOM 168 N VAL A 11 5.522 3.522 1.895 1.00 0.00 N ATOM 169 CA VAL A 11 4.216 4.164 1.916 1.00 0.00 C ATOM 170 C VAL A 11 4.403 5.669 1.789 1.00 0.00 C ATOM 171 O VAL A 11 4.743 6.344 2.761 1.00 0.00 O ATOM 172 CB VAL A 11 3.441 3.839 3.206 1.00 0.00 C ATOM 173 CG1 VAL A 11 2.038 4.425 3.155 1.00 0.00 C ATOM 174 CG2 VAL A 11 3.390 2.337 3.428 1.00 0.00 C ATOM 0 H VAL A 11 5.801 3.097 2.779 1.00 0.00 H new ATOM 0 HA VAL A 11 3.631 3.783 1.079 1.00 0.00 H new ATOM 0 HB VAL A 11 3.965 4.294 4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.509 4.183 4.077 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.100 5.508 3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.499 4.005 2.306 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.839 2.123 4.344 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.890 1.861 2.584 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.404 1.947 3.516 1.00 0.00 H new ATOM 184 N SER A 12 4.205 6.179 0.584 1.00 0.00 N ATOM 185 CA SER A 12 4.540 7.558 0.276 1.00 0.00 C ATOM 186 C SER A 12 3.504 8.534 0.821 1.00 0.00 C ATOM 187 O SER A 12 3.848 9.459 1.557 1.00 0.00 O ATOM 188 CB SER A 12 4.683 7.724 -1.235 1.00 0.00 C ATOM 189 OG SER A 12 5.624 6.799 -1.757 1.00 0.00 O ATOM 0 H SER A 12 3.812 5.656 -0.199 1.00 0.00 H new ATOM 0 HA SER A 12 5.487 7.791 0.763 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.716 7.575 -1.715 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.000 8.741 -1.465 1.00 0.00 H new ATOM 0 HG SER A 12 6.268 7.272 -2.324 1.00 0.00 H new ATOM 195 N ASN A 13 2.244 8.329 0.462 1.00 0.00 N ATOM 196 CA ASN A 13 1.175 9.233 0.871 1.00 0.00 C ATOM 197 C ASN A 13 -0.172 8.665 0.441 1.00 0.00 C ATOM 198 O ASN A 13 -0.229 7.751 -0.388 1.00 0.00 O ATOM 199 CB ASN A 13 1.391 10.623 0.250 1.00 0.00 C ATOM 200 CG ASN A 13 0.449 11.680 0.799 1.00 0.00 C ATOM 201 OD1 ASN A 13 -0.005 11.597 1.942 1.00 0.00 O ATOM 202 ND2 ASN A 13 0.166 12.694 -0.003 1.00 0.00 N ATOM 0 H ASN A 13 1.936 7.544 -0.112 1.00 0.00 H new ATOM 0 HA ASN A 13 1.187 9.332 1.956 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.420 10.936 0.427 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.260 10.555 -0.830 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.448 13.443 0.319 1.00 0.00 H new ATOM 0 HD22 ASN A 13 0.562 12.727 -0.943 1.00 0.00 H new ATOM 209 N LYS A 14 -1.244 9.190 1.015 1.00 0.00 N ATOM 210 CA LYS A 14 -2.586 8.786 0.637 1.00 0.00 C ATOM 211 C LYS A 14 -3.136 9.762 -0.396 1.00 0.00 C ATOM 212 O LYS A 14 -2.912 10.972 -0.304 1.00 0.00 O ATOM 213 CB LYS A 14 -3.510 8.738 1.859 1.00 0.00 C ATOM 214 CG LYS A 14 -3.796 10.107 2.455 1.00 0.00 C ATOM 215 CD LYS A 14 -4.710 10.025 3.664 1.00 0.00 C ATOM 216 CE LYS A 14 -5.079 11.412 4.169 1.00 0.00 C ATOM 217 NZ LYS A 14 -3.881 12.270 4.368 1.00 0.00 N ATOM 0 H LYS A 14 -1.208 9.899 1.747 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.542 7.785 0.209 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.452 8.270 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.058 8.105 2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.857 10.580 2.743 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.254 10.743 1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.615 9.477 3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.217 9.465 4.459 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.753 11.889 3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.621 11.323 5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.038 12.902 5.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.051 11.671 4.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.715 12.838 3.513 1.00 0.00 H new ATOM 231 N ARG A 15 -3.842 9.239 -1.380 1.00 0.00 N ATOM 232 CA ARG A 15 -4.424 10.061 -2.426 1.00 0.00 C ATOM 233 C ARG A 15 -5.758 9.493 -2.874 1.00 0.00 C ATOM 234 O ARG A 15 -6.007 8.297 -2.753 1.00 0.00 O ATOM 235 CB ARG A 15 -3.478 10.183 -3.625 1.00 0.00 C ATOM 236 CG ARG A 15 -2.455 11.297 -3.485 1.00 0.00 C ATOM 237 CD ARG A 15 -1.546 11.381 -4.700 1.00 0.00 C ATOM 238 NE ARG A 15 -0.786 12.629 -4.721 1.00 0.00 N ATOM 239 CZ ARG A 15 0.353 12.805 -5.388 1.00 0.00 C ATOM 240 NH1 ARG A 15 0.922 11.788 -6.026 1.00 0.00 N ATOM 241 NH2 ARG A 15 0.937 13.994 -5.387 1.00 0.00 N ATOM 0 H ARG A 15 -4.028 8.241 -1.478 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.585 11.057 -2.013 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.955 9.237 -3.762 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.068 10.354 -4.526 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.969 12.248 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.854 11.129 -2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.858 10.536 -4.699 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.144 11.304 -5.608 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.153 13.418 -4.189 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.486 10.866 -6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.794 11.929 -6.535 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.514 14.769 -4.877 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.810 14.134 -5.896 1.00 0.00 H new ATOM 255 N GLU A 16 -6.615 10.369 -3.363 1.00 0.00 N ATOM 256 CA GLU A 16 -7.903 9.971 -3.900 1.00 0.00 C ATOM 257 C GLU A 16 -7.906 10.223 -5.404 1.00 0.00 C ATOM 258 O GLU A 16 -8.032 11.367 -5.849 1.00 0.00 O ATOM 259 CB GLU A 16 -9.010 10.776 -3.215 1.00 0.00 C ATOM 260 CG GLU A 16 -8.914 10.753 -1.697 1.00 0.00 C ATOM 261 CD GLU A 16 -9.499 11.995 -1.060 1.00 0.00 C ATOM 262 OE1 GLU A 16 -8.817 13.044 -1.069 1.00 0.00 O ATOM 263 OE2 GLU A 16 -10.636 11.937 -0.549 1.00 0.00 O ATOM 0 H GLU A 16 -6.439 11.373 -3.399 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.081 8.912 -3.715 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.966 11.809 -3.560 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.979 10.380 -3.518 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.434 9.874 -1.317 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.869 10.656 -1.404 1.00 0.00 H new ATOM 270 N LYS A 17 -7.740 9.162 -6.182 1.00 0.00 N ATOM 271 CA LYS A 17 -7.583 9.304 -7.625 1.00 0.00 C ATOM 272 C LYS A 17 -8.926 9.241 -8.339 1.00 0.00 C ATOM 273 O LYS A 17 -9.806 8.469 -7.971 1.00 0.00 O ATOM 274 CB LYS A 17 -6.653 8.217 -8.177 1.00 0.00 C ATOM 275 CG LYS A 17 -5.190 8.437 -7.834 1.00 0.00 C ATOM 276 CD LYS A 17 -4.311 7.373 -8.473 1.00 0.00 C ATOM 277 CE LYS A 17 -2.833 7.681 -8.284 1.00 0.00 C ATOM 278 NZ LYS A 17 -2.434 8.939 -8.967 1.00 0.00 N ATOM 0 H LYS A 17 -7.711 8.200 -5.843 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.140 10.283 -7.810 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.967 7.249 -7.787 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.761 8.174 -9.261 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.878 9.424 -8.175 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.060 8.418 -6.752 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.540 6.401 -8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.536 7.305 -9.537 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.613 7.761 -7.219 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.238 6.854 -8.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.399 8.968 -9.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.871 8.976 -9.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.752 9.755 -8.406 1.00 0.00 H new ATOM 580 N ARG A 37 -13.095 6.667 -0.592 1.00 0.00 N ATOM 581 CA ARG A 37 -11.942 5.846 -0.953 1.00 0.00 C ATOM 582 C ARG A 37 -10.622 6.502 -0.556 1.00 0.00 C ATOM 583 O ARG A 37 -10.323 7.627 -0.961 1.00 0.00 O ATOM 584 CB ARG A 37 -11.958 5.557 -2.464 1.00 0.00 C ATOM 585 CG ARG A 37 -12.186 6.794 -3.326 1.00 0.00 C ATOM 586 CD ARG A 37 -12.368 6.443 -4.794 1.00 0.00 C ATOM 587 NE ARG A 37 -11.105 6.136 -5.466 1.00 0.00 N ATOM 588 CZ ARG A 37 -11.019 5.675 -6.717 1.00 0.00 C ATOM 589 NH1 ARG A 37 -12.122 5.446 -7.427 1.00 0.00 N ATOM 590 NH2 ARG A 37 -9.831 5.461 -7.261 1.00 0.00 N ATOM 0 HA ARG A 37 -12.018 4.910 -0.400 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.010 5.099 -2.747 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.740 4.828 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.068 7.326 -2.969 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.339 7.472 -3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.036 5.586 -4.877 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.852 7.276 -5.304 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.238 6.283 -4.948 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.039 5.623 -7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.050 5.094 -8.382 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.984 5.648 -6.725 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.763 5.109 -8.216 1.00 0.00 H new ATOM 604 N TYR A 38 -9.846 5.794 0.254 1.00 0.00 N ATOM 605 CA TYR A 38 -8.495 6.216 0.587 1.00 0.00 C ATOM 606 C TYR A 38 -7.501 5.287 -0.087 1.00 0.00 C ATOM 607 O TYR A 38 -7.404 4.114 0.261 1.00 0.00 O ATOM 608 CB TYR A 38 -8.252 6.191 2.098 1.00 0.00 C ATOM 609 CG TYR A 38 -9.167 7.082 2.904 1.00 0.00 C ATOM 610 CD1 TYR A 38 -9.407 8.402 2.533 1.00 0.00 C ATOM 611 CD2 TYR A 38 -9.778 6.601 4.052 1.00 0.00 C ATOM 612 CE1 TYR A 38 -10.235 9.212 3.288 1.00 0.00 C ATOM 613 CE2 TYR A 38 -10.601 7.403 4.813 1.00 0.00 C ATOM 614 CZ TYR A 38 -10.827 8.706 4.429 1.00 0.00 C ATOM 615 OH TYR A 38 -11.642 9.505 5.199 1.00 0.00 O ATOM 0 H TYR A 38 -10.133 4.920 0.694 1.00 0.00 H new ATOM 0 HA TYR A 38 -8.366 7.240 0.237 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.362 5.166 2.452 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -7.220 6.485 2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -8.940 8.799 1.644 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -9.606 5.579 4.356 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.418 10.233 2.988 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -11.066 7.012 5.706 1.00 0.00 H new ATOM 0 HH TYR A 38 -11.976 8.991 5.963 1.00 0.00 H new ATOM 625 N GLU A 39 -6.783 5.800 -1.062 1.00 0.00 N ATOM 626 CA GLU A 39 -5.803 5.009 -1.778 1.00 0.00 C ATOM 627 C GLU A 39 -4.405 5.386 -1.324 1.00 0.00 C ATOM 628 O GLU A 39 -4.145 6.543 -0.992 1.00 0.00 O ATOM 629 CB GLU A 39 -5.950 5.223 -3.280 1.00 0.00 C ATOM 630 CG GLU A 39 -7.324 4.859 -3.807 1.00 0.00 C ATOM 631 CD GLU A 39 -7.518 5.251 -5.252 1.00 0.00 C ATOM 632 OE1 GLU A 39 -7.197 4.438 -6.142 1.00 0.00 O ATOM 633 OE2 GLU A 39 -8.018 6.369 -5.500 1.00 0.00 O ATOM 0 H GLU A 39 -6.859 6.766 -1.379 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.970 3.954 -1.561 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.745 6.268 -3.513 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -5.200 4.627 -3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.475 3.785 -3.703 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.084 5.348 -3.197 1.00 0.00 H new ATOM 640 N ALA A 40 -3.511 4.420 -1.305 1.00 0.00 N ATOM 641 CA ALA A 40 -2.153 4.669 -0.861 1.00 0.00 C ATOM 642 C ALA A 40 -1.167 4.393 -1.979 1.00 0.00 C ATOM 643 O ALA A 40 -1.311 3.424 -2.726 1.00 0.00 O ATOM 644 CB ALA A 40 -1.819 3.824 0.354 1.00 0.00 C ATOM 0 H ALA A 40 -3.697 3.459 -1.590 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.077 5.720 -0.581 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.796 4.028 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.504 4.068 1.166 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.917 2.768 0.101 1.00 0.00 H new ATOM 650 N SER A 41 -0.181 5.262 -2.100 1.00 0.00 N ATOM 651 CA SER A 41 0.850 5.102 -3.103 1.00 0.00 C ATOM 652 C SER A 41 2.056 4.384 -2.509 1.00 0.00 C ATOM 653 O SER A 41 2.688 4.878 -1.569 1.00 0.00 O ATOM 654 CB SER A 41 1.253 6.470 -3.649 1.00 0.00 C ATOM 655 OG SER A 41 0.112 7.178 -4.114 1.00 0.00 O ATOM 0 H SER A 41 -0.074 6.089 -1.512 1.00 0.00 H new ATOM 0 HA SER A 41 0.463 4.497 -3.923 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.753 7.046 -2.870 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.968 6.347 -4.463 1.00 0.00 H new ATOM 0 HG SER A 41 0.388 8.053 -4.459 1.00 0.00 H new ATOM 661 N PHE A 42 2.357 3.214 -3.047 1.00 0.00 N ATOM 662 CA PHE A 42 3.473 2.420 -2.570 1.00 0.00 C ATOM 663 C PHE A 42 4.644 2.550 -3.528 1.00 0.00 C ATOM 664 O PHE A 42 4.542 2.213 -4.710 1.00 0.00 O ATOM 665 CB PHE A 42 3.065 0.952 -2.423 1.00 0.00 C ATOM 666 CG PHE A 42 1.937 0.737 -1.453 1.00 0.00 C ATOM 667 CD1 PHE A 42 2.178 0.684 -0.089 1.00 0.00 C ATOM 668 CD2 PHE A 42 0.636 0.589 -1.906 1.00 0.00 C ATOM 669 CE1 PHE A 42 1.142 0.488 0.804 1.00 0.00 C ATOM 670 CE2 PHE A 42 -0.404 0.392 -1.016 1.00 0.00 C ATOM 671 CZ PHE A 42 -0.150 0.341 0.340 1.00 0.00 C ATOM 0 H PHE A 42 1.840 2.793 -3.819 1.00 0.00 H new ATOM 0 HA PHE A 42 3.774 2.790 -1.590 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.773 0.565 -3.399 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.929 0.374 -2.097 1.00 0.00 H new ATOM 0 HD1 PHE A 42 3.187 0.797 0.280 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.432 0.628 -2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 42 1.343 0.450 1.864 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.414 0.278 -1.381 1.00 0.00 H new ATOM 0 HZ PHE A 42 -0.961 0.186 1.037 1.00 0.00 H new ATOM 681 N LYS A 43 5.745 3.059 -3.006 1.00 0.00 N ATOM 682 CA LYS A 43 6.932 3.329 -3.797 1.00 0.00 C ATOM 683 C LYS A 43 7.985 2.254 -3.544 1.00 0.00 C ATOM 684 O LYS A 43 8.583 2.208 -2.469 1.00 0.00 O ATOM 685 CB LYS A 43 7.466 4.713 -3.421 1.00 0.00 C ATOM 686 CG LYS A 43 8.623 5.212 -4.267 1.00 0.00 C ATOM 687 CD LYS A 43 8.985 6.636 -3.874 1.00 0.00 C ATOM 688 CE LYS A 43 10.106 7.203 -4.726 1.00 0.00 C ATOM 689 NZ LYS A 43 11.395 6.501 -4.506 1.00 0.00 N ATOM 0 H LYS A 43 5.842 3.297 -2.019 1.00 0.00 H new ATOM 0 HA LYS A 43 6.686 3.314 -4.859 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.649 5.431 -3.492 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.782 4.692 -2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 43 9.487 4.560 -4.136 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.354 5.176 -5.323 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.104 7.271 -3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.283 6.656 -2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.831 7.131 -5.778 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.229 8.262 -4.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.146 6.977 -5.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 11.631 6.518 -3.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.312 5.515 -4.825 1.00 0.00 H new ATOM 703 N PRO A 44 8.192 1.350 -4.514 1.00 0.00 N ATOM 704 CA PRO A 44 9.175 0.268 -4.394 1.00 0.00 C ATOM 705 C PRO A 44 10.580 0.798 -4.126 1.00 0.00 C ATOM 706 O PRO A 44 11.040 1.723 -4.795 1.00 0.00 O ATOM 707 CB PRO A 44 9.110 -0.436 -5.752 1.00 0.00 C ATOM 708 CG PRO A 44 7.771 -0.084 -6.299 1.00 0.00 C ATOM 709 CD PRO A 44 7.480 1.303 -5.799 1.00 0.00 C ATOM 0 HA PRO A 44 8.955 -0.393 -3.556 1.00 0.00 H new ATOM 0 HB2 PRO A 44 9.909 -0.097 -6.412 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.222 -1.515 -5.644 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.772 -0.115 -7.389 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.012 -0.789 -5.961 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.843 2.065 -6.489 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.410 1.470 -5.674 1.00 0.00 H new ATOM 717 N LEU A 45 11.244 0.206 -3.141 1.00 0.00 N ATOM 718 CA LEU A 45 12.568 0.649 -2.713 1.00 0.00 C ATOM 719 C LEU A 45 13.582 0.629 -3.852 1.00 0.00 C ATOM 720 O LEU A 45 14.206 1.645 -4.151 1.00 0.00 O ATOM 721 CB LEU A 45 13.063 -0.237 -1.573 1.00 0.00 C ATOM 722 CG LEU A 45 12.298 -0.095 -0.260 1.00 0.00 C ATOM 723 CD1 LEU A 45 12.619 -1.253 0.662 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.635 1.227 0.413 1.00 0.00 C ATOM 0 H LEU A 45 10.883 -0.591 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 45 12.473 1.681 -2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.012 -1.277 -1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 45 14.113 -0.012 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 45 11.230 -0.108 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 45 12.067 -1.139 1.595 1.00 0.00 H new ATOM 0 HD12 LEU A 45 12.333 -2.189 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.688 -1.265 0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.081 1.311 1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 45 13.704 1.267 0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.362 2.051 -0.246 1.00 0.00 H new ATOM 736 N ASN A 46 13.742 -0.523 -4.484 1.00 0.00 N ATOM 737 CA ASN A 46 14.760 -0.683 -5.515 1.00 0.00 C ATOM 738 C ASN A 46 14.154 -0.612 -6.913 1.00 0.00 C ATOM 739 O ASN A 46 13.694 -1.620 -7.452 1.00 0.00 O ATOM 740 CB ASN A 46 15.507 -2.010 -5.325 1.00 0.00 C ATOM 741 CG ASN A 46 16.652 -2.189 -6.308 1.00 0.00 C ATOM 742 OD1 ASN A 46 16.488 -2.786 -7.373 1.00 0.00 O ATOM 743 ND2 ASN A 46 17.817 -1.674 -5.952 1.00 0.00 N ATOM 0 H ASN A 46 13.184 -1.358 -4.304 1.00 0.00 H new ATOM 0 HA ASN A 46 15.468 0.140 -5.416 1.00 0.00 H new ATOM 0 HB2 ASN A 46 15.896 -2.060 -4.308 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.805 -2.836 -5.438 1.00 0.00 H new ATOM 0 HD21 ASN A 46 18.624 -1.764 -6.569 1.00 0.00 H new ATOM 0 HD22 ASN A 46 17.908 -1.187 -5.060 1.00 0.00 H new ATOM 750 N GLY A 47 14.136 0.593 -7.476 1.00 0.00 N ATOM 751 CA GLY A 47 13.685 0.784 -8.843 1.00 0.00 C ATOM 752 C GLY A 47 12.228 0.426 -9.048 1.00 0.00 C ATOM 753 O GLY A 47 11.910 -0.670 -9.515 1.00 0.00 O ATOM 0 H GLY A 47 14.429 1.448 -7.004 1.00 0.00 H new ATOM 0 HA2 GLY A 47 13.840 1.825 -9.127 1.00 0.00 H new ATOM 0 HA3 GLY A 47 14.298 0.177 -9.509 1.00 0.00 H new ATOM 757 N GLY A 48 11.340 1.341 -8.703 1.00 0.00 N ATOM 758 CA GLY A 48 9.928 1.093 -8.884 1.00 0.00 C ATOM 759 C GLY A 48 9.111 2.363 -8.880 1.00 0.00 C ATOM 760 O GLY A 48 9.420 3.305 -8.149 1.00 0.00 O ATOM 0 H GLY A 48 11.571 2.250 -8.301 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.773 0.568 -9.827 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.574 0.435 -8.091 1.00 0.00 H new ATOM 764 N LEU A 49 8.074 2.390 -9.701 1.00 0.00 N ATOM 765 CA LEU A 49 7.172 3.530 -9.759 1.00 0.00 C ATOM 766 C LEU A 49 6.032 3.326 -8.763 1.00 0.00 C ATOM 767 O LEU A 49 5.738 2.193 -8.378 1.00 0.00 O ATOM 768 CB LEU A 49 6.622 3.698 -11.179 1.00 0.00 C ATOM 769 CG LEU A 49 5.952 5.044 -11.465 1.00 0.00 C ATOM 770 CD1 LEU A 49 6.964 6.175 -11.363 1.00 0.00 C ATOM 771 CD2 LEU A 49 5.305 5.037 -12.839 1.00 0.00 C ATOM 0 H LEU A 49 7.835 1.632 -10.340 1.00 0.00 H new ATOM 0 HA LEU A 49 7.717 4.436 -9.495 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.440 3.560 -11.886 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.900 2.904 -11.368 1.00 0.00 H new ATOM 0 HG LEU A 49 5.175 5.205 -10.718 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.470 7.125 -11.569 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.386 6.196 -10.358 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.762 6.016 -12.088 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.834 6.002 -13.024 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.065 4.853 -13.598 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.551 4.251 -12.882 1.00 0.00 H new ATOM 783 N GLU A 50 5.400 4.417 -8.346 1.00 0.00 N ATOM 784 CA GLU A 50 4.327 4.357 -7.357 1.00 0.00 C ATOM 785 C GLU A 50 3.146 3.528 -7.848 1.00 0.00 C ATOM 786 O GLU A 50 2.544 3.830 -8.878 1.00 0.00 O ATOM 787 CB GLU A 50 3.836 5.766 -7.014 1.00 0.00 C ATOM 788 CG GLU A 50 4.877 6.636 -6.337 1.00 0.00 C ATOM 789 CD GLU A 50 4.391 8.057 -6.143 1.00 0.00 C ATOM 790 OE1 GLU A 50 4.529 8.867 -7.083 1.00 0.00 O ATOM 791 OE2 GLU A 50 3.875 8.375 -5.054 1.00 0.00 O ATOM 0 H GLU A 50 5.612 5.358 -8.678 1.00 0.00 H new ATOM 0 HA GLU A 50 4.740 3.879 -6.469 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.507 6.257 -7.930 1.00 0.00 H new ATOM 0 HB3 GLU A 50 2.965 5.687 -6.364 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.135 6.206 -5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.788 6.643 -6.935 1.00 0.00 H new ATOM 798 N LYS A 51 2.823 2.476 -7.111 1.00 0.00 N ATOM 799 CA LYS A 51 1.606 1.721 -7.359 1.00 0.00 C ATOM 800 C LYS A 51 0.548 2.121 -6.341 1.00 0.00 C ATOM 801 O LYS A 51 0.818 2.163 -5.141 1.00 0.00 O ATOM 802 CB LYS A 51 1.860 0.209 -7.305 1.00 0.00 C ATOM 803 CG LYS A 51 2.512 -0.343 -8.565 1.00 0.00 C ATOM 804 CD LYS A 51 2.576 -1.864 -8.547 1.00 0.00 C ATOM 805 CE LYS A 51 3.013 -2.430 -9.894 1.00 0.00 C ATOM 806 NZ LYS A 51 4.421 -2.082 -10.229 1.00 0.00 N ATOM 0 H LYS A 51 3.387 2.126 -6.337 1.00 0.00 H new ATOM 0 HA LYS A 51 1.253 1.954 -8.363 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.496 -0.014 -6.449 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.913 -0.305 -7.141 1.00 0.00 H new ATOM 0 HG2 LYS A 51 1.951 -0.013 -9.439 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.519 0.062 -8.661 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.272 -2.189 -7.774 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.597 -2.266 -8.285 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.903 -3.514 -9.882 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.353 -2.052 -10.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.669 -2.490 -11.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.523 -1.048 -10.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.056 -2.465 -9.500 1.00 0.00 H new ATOM 820 N THR A 52 -0.644 2.437 -6.821 1.00 0.00 N ATOM 821 CA THR A 52 -1.706 2.923 -5.954 1.00 0.00 C ATOM 822 C THR A 52 -2.784 1.859 -5.761 1.00 0.00 C ATOM 823 O THR A 52 -3.286 1.288 -6.729 1.00 0.00 O ATOM 824 CB THR A 52 -2.338 4.196 -6.545 1.00 0.00 C ATOM 825 OG1 THR A 52 -1.303 5.108 -6.938 1.00 0.00 O ATOM 826 CG2 THR A 52 -3.251 4.876 -5.537 1.00 0.00 C ATOM 0 H THR A 52 -0.901 2.366 -7.806 1.00 0.00 H new ATOM 0 HA THR A 52 -1.267 3.155 -4.984 1.00 0.00 H new ATOM 0 HB THR A 52 -2.934 3.909 -7.411 1.00 0.00 H new ATOM 0 HG1 THR A 52 -1.492 5.996 -6.569 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.683 5.772 -5.983 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.050 4.192 -5.251 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.676 5.152 -4.653 1.00 0.00 H new ATOM 834 N PHE A 53 -3.120 1.588 -4.508 1.00 0.00 N ATOM 835 CA PHE A 53 -4.153 0.614 -4.187 1.00 0.00 C ATOM 836 C PHE A 53 -5.252 1.255 -3.347 1.00 0.00 C ATOM 837 O PHE A 53 -4.969 2.016 -2.418 1.00 0.00 O ATOM 838 CB PHE A 53 -3.559 -0.584 -3.435 1.00 0.00 C ATOM 839 CG PHE A 53 -2.633 -1.427 -4.266 1.00 0.00 C ATOM 840 CD1 PHE A 53 -3.126 -2.473 -5.031 1.00 0.00 C ATOM 841 CD2 PHE A 53 -1.270 -1.180 -4.279 1.00 0.00 C ATOM 842 CE1 PHE A 53 -2.277 -3.252 -5.793 1.00 0.00 C ATOM 843 CE2 PHE A 53 -0.417 -1.957 -5.038 1.00 0.00 C ATOM 844 CZ PHE A 53 -0.921 -2.994 -5.795 1.00 0.00 C ATOM 0 H PHE A 53 -2.691 2.030 -3.695 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.583 0.261 -5.125 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.018 -0.220 -2.562 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.373 -1.210 -3.068 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.186 -2.681 -5.031 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.869 -0.370 -3.688 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -2.674 -4.062 -6.387 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.644 -1.753 -5.039 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.256 -3.603 -6.389 1.00 0.00 H new ATOM 854 N ARG A 54 -6.499 0.947 -3.682 1.00 0.00 N ATOM 855 CA ARG A 54 -7.647 1.454 -2.941 1.00 0.00 C ATOM 856 C ARG A 54 -7.764 0.727 -1.608 1.00 0.00 C ATOM 857 O ARG A 54 -7.939 -0.491 -1.569 1.00 0.00 O ATOM 858 CB ARG A 54 -8.930 1.275 -3.758 1.00 0.00 C ATOM 859 CG ARG A 54 -10.177 1.838 -3.092 1.00 0.00 C ATOM 860 CD ARG A 54 -11.413 1.590 -3.944 1.00 0.00 C ATOM 861 NE ARG A 54 -12.629 2.150 -3.346 1.00 0.00 N ATOM 862 CZ ARG A 54 -13.816 2.170 -3.957 1.00 0.00 C ATOM 863 NH1 ARG A 54 -13.956 1.639 -5.166 1.00 0.00 N ATOM 864 NH2 ARG A 54 -14.872 2.710 -3.357 1.00 0.00 N ATOM 0 H ARG A 54 -6.742 0.344 -4.468 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.504 2.518 -2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.800 1.757 -4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.081 0.212 -3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.309 1.378 -2.112 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.054 2.908 -2.928 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.263 2.027 -4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.543 0.517 -4.086 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.564 2.547 -2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.155 1.213 -5.632 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.865 1.657 -5.629 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.778 3.112 -2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.776 2.722 -3.829 1.00 0.00 H new ATOM 878 N LEU A 55 -7.658 1.471 -0.523 1.00 0.00 N ATOM 879 CA LEU A 55 -7.651 0.891 0.807 1.00 0.00 C ATOM 880 C LEU A 55 -8.921 1.243 1.574 1.00 0.00 C ATOM 881 O LEU A 55 -9.549 2.271 1.319 1.00 0.00 O ATOM 882 CB LEU A 55 -6.431 1.389 1.586 1.00 0.00 C ATOM 883 CG LEU A 55 -5.068 1.004 1.002 1.00 0.00 C ATOM 884 CD1 LEU A 55 -3.952 1.496 1.906 1.00 0.00 C ATOM 885 CD2 LEU A 55 -4.964 -0.498 0.806 1.00 0.00 C ATOM 0 H LEU A 55 -7.575 2.487 -0.538 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.605 -0.193 0.699 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.484 2.476 1.652 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.491 1.005 2.604 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.969 1.480 0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.989 1.216 1.480 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -4.008 2.581 1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.057 1.045 2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -3.987 -0.744 0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.087 -1.000 1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.744 -0.830 0.121 1.00 0.00 H new ATOM 897 N GLN A 56 -9.303 0.370 2.500 1.00 0.00 N ATOM 898 CA GLN A 56 -10.387 0.667 3.424 1.00 0.00 C ATOM 899 C GLN A 56 -9.808 1.281 4.694 1.00 0.00 C ATOM 900 O GLN A 56 -8.589 1.255 4.899 1.00 0.00 O ATOM 901 CB GLN A 56 -11.181 -0.595 3.777 1.00 0.00 C ATOM 902 CG GLN A 56 -11.728 -1.345 2.573 1.00 0.00 C ATOM 903 CD GLN A 56 -12.681 -2.462 2.964 1.00 0.00 C ATOM 904 OE1 GLN A 56 -13.574 -2.826 2.203 1.00 0.00 O ATOM 905 NE2 GLN A 56 -12.513 -3.003 4.162 1.00 0.00 N ATOM 0 H GLN A 56 -8.877 -0.548 2.629 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.068 1.369 2.943 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.540 -1.266 4.348 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.011 -0.318 4.426 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -12.245 -0.644 1.917 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -10.899 -1.763 2.002 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -11.761 -2.676 4.768 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -13.136 -3.746 4.478 1.00 0.00 H new ATOM 914 N ALA A 57 -10.676 1.806 5.548 1.00 0.00 N ATOM 915 CA ALA A 57 -10.251 2.476 6.771 1.00 0.00 C ATOM 916 C ALA A 57 -9.379 1.574 7.641 1.00 0.00 C ATOM 917 O ALA A 57 -8.350 2.011 8.150 1.00 0.00 O ATOM 918 CB ALA A 57 -11.461 2.956 7.556 1.00 0.00 C ATOM 0 H ALA A 57 -11.687 1.781 5.415 1.00 0.00 H new ATOM 0 HA ALA A 57 -9.647 3.336 6.482 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.129 3.454 8.467 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.035 3.655 6.948 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.087 2.103 7.817 1.00 0.00 H new ATOM 924 N GLN A 58 -9.775 0.314 7.788 1.00 0.00 N ATOM 925 CA GLN A 58 -9.046 -0.628 8.637 1.00 0.00 C ATOM 926 C GLN A 58 -7.617 -0.812 8.139 1.00 0.00 C ATOM 927 O GLN A 58 -6.676 -0.888 8.929 1.00 0.00 O ATOM 928 CB GLN A 58 -9.740 -1.995 8.682 1.00 0.00 C ATOM 929 CG GLN A 58 -11.209 -1.941 9.073 1.00 0.00 C ATOM 930 CD GLN A 58 -12.132 -1.825 7.874 1.00 0.00 C ATOM 931 OE1 GLN A 58 -11.768 -1.264 6.841 1.00 0.00 O ATOM 932 NE2 GLN A 58 -13.333 -2.356 8.007 1.00 0.00 N ATOM 0 H GLN A 58 -10.597 -0.081 7.331 1.00 0.00 H new ATOM 0 HA GLN A 58 -9.031 -0.207 9.642 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -9.654 -2.465 7.702 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -9.211 -2.634 9.389 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -11.464 -2.839 9.636 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -11.373 -1.091 9.736 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -13.595 -2.812 8.881 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -13.999 -2.310 7.236 1.00 0.00 H new ATOM 941 N GLN A 59 -7.461 -0.862 6.822 1.00 0.00 N ATOM 942 CA GLN A 59 -6.157 -1.101 6.221 1.00 0.00 C ATOM 943 C GLN A 59 -5.286 0.146 6.311 1.00 0.00 C ATOM 944 O GLN A 59 -4.062 0.051 6.384 1.00 0.00 O ATOM 945 CB GLN A 59 -6.316 -1.542 4.763 1.00 0.00 C ATOM 946 CG GLN A 59 -7.135 -2.813 4.604 1.00 0.00 C ATOM 947 CD GLN A 59 -7.235 -3.282 3.164 1.00 0.00 C ATOM 948 OE1 GLN A 59 -7.361 -4.475 2.896 1.00 0.00 O ATOM 949 NE2 GLN A 59 -7.167 -2.351 2.227 1.00 0.00 N ATOM 0 H GLN A 59 -8.220 -0.740 6.152 1.00 0.00 H new ATOM 0 HA GLN A 59 -5.664 -1.901 6.774 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.790 -0.740 4.198 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.329 -1.698 4.328 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.688 -3.604 5.207 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.138 -2.643 4.995 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -7.062 -1.371 2.489 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.219 -2.613 1.243 1.00 0.00 H new ATOM 958 N TYR A 60 -5.923 1.310 6.319 1.00 0.00 N ATOM 959 CA TYR A 60 -5.200 2.570 6.441 1.00 0.00 C ATOM 960 C TYR A 60 -4.848 2.850 7.899 1.00 0.00 C ATOM 961 O TYR A 60 -3.805 3.427 8.194 1.00 0.00 O ATOM 962 CB TYR A 60 -6.022 3.728 5.861 1.00 0.00 C ATOM 963 CG TYR A 60 -5.374 5.084 6.051 1.00 0.00 C ATOM 964 CD1 TYR A 60 -4.243 5.444 5.329 1.00 0.00 C ATOM 965 CD2 TYR A 60 -5.887 5.999 6.965 1.00 0.00 C ATOM 966 CE1 TYR A 60 -3.643 6.677 5.509 1.00 0.00 C ATOM 967 CE2 TYR A 60 -5.291 7.233 7.150 1.00 0.00 C ATOM 968 CZ TYR A 60 -4.170 7.567 6.421 1.00 0.00 C ATOM 969 OH TYR A 60 -3.573 8.795 6.604 1.00 0.00 O ATOM 0 H TYR A 60 -6.935 1.408 6.243 1.00 0.00 H new ATOM 0 HA TYR A 60 -4.275 2.484 5.871 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -6.178 3.555 4.796 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -7.006 3.735 6.330 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -3.825 4.749 4.615 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -6.765 5.741 7.539 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.765 6.942 4.938 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.702 7.932 7.863 1.00 0.00 H new ATOM 0 HH TYR A 60 -4.068 9.302 7.281 1.00 0.00 H new ATOM 979 N HIS A 61 -5.719 2.432 8.809 1.00 0.00 N ATOM 980 CA HIS A 61 -5.489 2.633 10.236 1.00 0.00 C ATOM 981 C HIS A 61 -4.266 1.857 10.704 1.00 0.00 C ATOM 982 O HIS A 61 -3.540 2.304 11.594 1.00 0.00 O ATOM 983 CB HIS A 61 -6.714 2.222 11.057 1.00 0.00 C ATOM 984 CG HIS A 61 -7.793 3.261 11.100 1.00 0.00 C ATOM 985 ND1 HIS A 61 -8.645 3.414 12.170 1.00 0.00 N ATOM 986 CD2 HIS A 61 -8.161 4.200 10.197 1.00 0.00 C ATOM 987 CE1 HIS A 61 -9.491 4.395 11.923 1.00 0.00 C ATOM 988 NE2 HIS A 61 -9.219 4.890 10.731 1.00 0.00 N ATOM 0 H HIS A 61 -6.591 1.952 8.586 1.00 0.00 H new ATOM 0 HA HIS A 61 -5.310 3.697 10.392 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -7.125 1.302 10.642 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -6.398 1.998 12.076 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -7.705 4.374 9.233 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -10.274 4.735 12.585 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -9.714 5.660 10.280 1.00 0.00 H new ATOM 997 N ALA A 62 -4.036 0.704 10.094 1.00 0.00 N ATOM 998 CA ALA A 62 -2.874 -0.112 10.416 1.00 0.00 C ATOM 999 C ALA A 62 -1.666 0.317 9.589 1.00 0.00 C ATOM 1000 O ALA A 62 -0.564 -0.200 9.761 1.00 0.00 O ATOM 1001 CB ALA A 62 -3.184 -1.583 10.180 1.00 0.00 C ATOM 0 H ALA A 62 -4.640 0.311 9.372 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.633 0.031 11.469 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.308 -2.183 10.424 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.018 -1.885 10.813 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.448 -1.736 9.134 1.00 0.00 H new ATOM 1007 N LEU A 63 -1.879 1.274 8.699 1.00 0.00 N ATOM 1008 CA LEU A 63 -0.832 1.730 7.803 1.00 0.00 C ATOM 1009 C LEU A 63 -0.270 3.063 8.279 1.00 0.00 C ATOM 1010 O LEU A 63 -1.000 3.906 8.801 1.00 0.00 O ATOM 1011 CB LEU A 63 -1.379 1.871 6.379 1.00 0.00 C ATOM 1012 CG LEU A 63 -0.331 2.149 5.303 1.00 0.00 C ATOM 1013 CD1 LEU A 63 0.635 0.981 5.189 1.00 0.00 C ATOM 1014 CD2 LEU A 63 -1.002 2.419 3.965 1.00 0.00 C ATOM 0 H LEU A 63 -2.773 1.751 8.579 1.00 0.00 H new ATOM 0 HA LEU A 63 -0.030 0.992 7.803 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -1.909 0.955 6.119 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -2.112 2.678 6.367 1.00 0.00 H new ATOM 0 HG LEU A 63 0.233 3.036 5.590 1.00 0.00 H new ATOM 0 HD11 LEU A 63 1.375 1.195 4.418 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.139 0.831 6.144 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.085 0.078 4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -0.241 2.615 3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -1.590 1.550 3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -1.656 3.286 4.055 1.00 0.00 H new ATOM 1026 N THR A 64 1.030 3.235 8.124 1.00 0.00 N ATOM 1027 CA THR A 64 1.686 4.481 8.478 1.00 0.00 C ATOM 1028 C THR A 64 2.430 5.051 7.270 1.00 0.00 C ATOM 1029 O THR A 64 3.101 4.319 6.547 1.00 0.00 O ATOM 1030 CB THR A 64 2.661 4.264 9.655 1.00 0.00 C ATOM 1031 OG1 THR A 64 1.941 3.733 10.775 1.00 0.00 O ATOM 1032 CG2 THR A 64 3.347 5.563 10.059 1.00 0.00 C ATOM 0 H THR A 64 1.657 2.521 7.752 1.00 0.00 H new ATOM 0 HA THR A 64 0.924 5.196 8.788 1.00 0.00 H new ATOM 0 HB THR A 64 3.431 3.562 9.335 1.00 0.00 H new ATOM 0 HG1 THR A 64 2.558 3.592 11.524 1.00 0.00 H new ATOM 0 HG21 THR A 64 4.026 5.373 10.890 1.00 0.00 H new ATOM 0 HG22 THR A 64 3.911 5.955 9.213 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.596 6.292 10.364 1.00 0.00 H new ATOM 1040 N VAL A 65 2.290 6.346 7.037 1.00 0.00 N ATOM 1041 CA VAL A 65 3.004 6.995 5.947 1.00 0.00 C ATOM 1042 C VAL A 65 4.477 7.153 6.305 1.00 0.00 C ATOM 1043 O VAL A 65 4.823 7.754 7.325 1.00 0.00 O ATOM 1044 CB VAL A 65 2.377 8.362 5.591 1.00 0.00 C ATOM 1045 CG1 VAL A 65 3.304 9.182 4.705 1.00 0.00 C ATOM 1046 CG2 VAL A 65 1.039 8.151 4.899 1.00 0.00 C ATOM 0 H VAL A 65 1.693 6.966 7.584 1.00 0.00 H new ATOM 0 HA VAL A 65 2.922 6.360 5.065 1.00 0.00 H new ATOM 0 HB VAL A 65 2.222 8.918 6.516 1.00 0.00 H new ATOM 0 HG11 VAL A 65 2.834 10.138 4.473 1.00 0.00 H new ATOM 0 HG12 VAL A 65 4.245 9.358 5.227 1.00 0.00 H new ATOM 0 HG13 VAL A 65 3.498 8.639 3.780 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.602 9.118 4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.188 7.575 3.986 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.367 7.609 5.564 1.00 0.00 H new ATOM 1056 N GLY A 66 5.335 6.595 5.465 1.00 0.00 N ATOM 1057 CA GLY A 66 6.752 6.561 5.754 1.00 0.00 C ATOM 1058 C GLY A 66 7.176 5.204 6.275 1.00 0.00 C ATOM 1059 O GLY A 66 8.366 4.942 6.476 1.00 0.00 O ATOM 0 H GLY A 66 5.071 6.161 4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 66 7.315 6.798 4.851 1.00 0.00 H new ATOM 0 HA3 GLY A 66 6.993 7.327 6.491 1.00 0.00 H new ATOM 1063 N ASP A 67 6.197 4.335 6.488 1.00 0.00 N ATOM 1064 CA ASP A 67 6.464 2.994 6.982 1.00 0.00 C ATOM 1065 C ASP A 67 7.004 2.122 5.862 1.00 0.00 C ATOM 1066 O ASP A 67 6.252 1.591 5.046 1.00 0.00 O ATOM 1067 CB ASP A 67 5.197 2.373 7.573 1.00 0.00 C ATOM 1068 CG ASP A 67 5.452 1.045 8.257 1.00 0.00 C ATOM 1069 OD1 ASP A 67 5.828 1.052 9.447 1.00 0.00 O ATOM 1070 OD2 ASP A 67 5.256 -0.008 7.620 1.00 0.00 O ATOM 0 H ASP A 67 5.210 4.536 6.326 1.00 0.00 H new ATOM 0 HA ASP A 67 7.213 3.060 7.771 1.00 0.00 H new ATOM 0 HB2 ASP A 67 4.760 3.067 8.291 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.464 2.232 6.779 1.00 0.00 H new ATOM 1075 N GLN A 68 8.321 2.052 5.780 1.00 0.00 N ATOM 1076 CA GLN A 68 8.976 1.147 4.852 1.00 0.00 C ATOM 1077 C GLN A 68 8.787 -0.292 5.317 1.00 0.00 C ATOM 1078 O GLN A 68 9.288 -0.683 6.373 1.00 0.00 O ATOM 1079 CB GLN A 68 10.464 1.480 4.741 1.00 0.00 C ATOM 1080 CG GLN A 68 10.735 2.880 4.214 1.00 0.00 C ATOM 1081 CD GLN A 68 12.213 3.224 4.199 1.00 0.00 C ATOM 1082 OE1 GLN A 68 12.985 2.730 5.019 1.00 0.00 O ATOM 1083 NE2 GLN A 68 12.616 4.070 3.267 1.00 0.00 N ATOM 0 H GLN A 68 8.959 2.612 6.346 1.00 0.00 H new ATOM 0 HA GLN A 68 8.526 1.264 3.866 1.00 0.00 H new ATOM 0 HB2 GLN A 68 10.926 1.374 5.723 1.00 0.00 H new ATOM 0 HB3 GLN A 68 10.943 0.754 4.084 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.336 2.967 3.204 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.204 3.605 4.830 1.00 0.00 H new ATOM 0 HE21 GLN A 68 11.944 4.458 2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 68 13.599 4.335 3.210 1.00 0.00 H new ATOM 1092 N GLY A 69 8.077 -1.075 4.522 1.00 0.00 N ATOM 1093 CA GLY A 69 7.768 -2.434 4.911 1.00 0.00 C ATOM 1094 C GLY A 69 7.361 -3.286 3.732 1.00 0.00 C ATOM 1095 O GLY A 69 7.241 -2.789 2.614 1.00 0.00 O ATOM 0 H GLY A 69 7.709 -0.794 3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.638 -2.878 5.395 1.00 0.00 H new ATOM 0 HA3 GLY A 69 6.963 -2.426 5.646 1.00 0.00 H new ATOM 1099 N THR A 70 7.144 -4.566 3.983 1.00 0.00 N ATOM 1100 CA THR A 70 6.886 -5.525 2.926 1.00 0.00 C ATOM 1101 C THR A 70 5.441 -5.441 2.435 1.00 0.00 C ATOM 1102 O THR A 70 4.503 -5.365 3.229 1.00 0.00 O ATOM 1103 CB THR A 70 7.184 -6.955 3.417 1.00 0.00 C ATOM 1104 OG1 THR A 70 8.456 -6.982 4.081 1.00 0.00 O ATOM 1105 CG2 THR A 70 7.196 -7.942 2.259 1.00 0.00 C ATOM 0 H THR A 70 7.142 -4.967 4.921 1.00 0.00 H new ATOM 0 HA THR A 70 7.545 -5.282 2.092 1.00 0.00 H new ATOM 0 HB THR A 70 6.396 -7.248 4.111 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.643 -7.892 4.394 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.409 -8.942 2.636 1.00 0.00 H new ATOM 0 HG22 THR A 70 6.223 -7.939 1.768 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.965 -7.653 1.543 1.00 0.00 H new ATOM 1113 N LEU A 71 5.277 -5.467 1.123 1.00 0.00 N ATOM 1114 CA LEU A 71 3.967 -5.413 0.502 1.00 0.00 C ATOM 1115 C LEU A 71 3.716 -6.693 -0.281 1.00 0.00 C ATOM 1116 O LEU A 71 4.588 -7.165 -1.010 1.00 0.00 O ATOM 1117 CB LEU A 71 3.876 -4.206 -0.437 1.00 0.00 C ATOM 1118 CG LEU A 71 2.547 -4.056 -1.184 1.00 0.00 C ATOM 1119 CD1 LEU A 71 1.418 -3.754 -0.213 1.00 0.00 C ATOM 1120 CD2 LEU A 71 2.649 -2.967 -2.241 1.00 0.00 C ATOM 0 H LEU A 71 6.049 -5.526 0.459 1.00 0.00 H new ATOM 0 HA LEU A 71 3.211 -5.312 1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 71 4.051 -3.301 0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 71 4.680 -4.275 -1.170 1.00 0.00 H new ATOM 0 HG LEU A 71 2.326 -5.000 -1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.483 -3.651 -0.763 1.00 0.00 H new ATOM 0 HD12 LEU A 71 1.329 -4.569 0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 71 1.632 -2.825 0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 71 1.696 -2.875 -2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 71 2.895 -2.019 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 71 3.429 -3.226 -2.956 1.00 0.00 H new ATOM 1132 N SER A 72 2.530 -7.251 -0.112 1.00 0.00 N ATOM 1133 CA SER A 72 2.155 -8.480 -0.783 1.00 0.00 C ATOM 1134 C SER A 72 0.898 -8.253 -1.614 1.00 0.00 C ATOM 1135 O SER A 72 -0.136 -7.830 -1.085 1.00 0.00 O ATOM 1136 CB SER A 72 1.923 -9.583 0.258 1.00 0.00 C ATOM 1137 OG SER A 72 1.485 -10.789 -0.340 1.00 0.00 O ATOM 0 H SER A 72 1.804 -6.866 0.492 1.00 0.00 H new ATOM 0 HA SER A 72 2.958 -8.791 -1.451 1.00 0.00 H new ATOM 0 HB2 SER A 72 2.847 -9.765 0.807 1.00 0.00 H new ATOM 0 HB3 SER A 72 1.182 -9.247 0.984 1.00 0.00 H new ATOM 0 HG SER A 72 0.915 -11.278 0.290 1.00 0.00 H new ATOM 1143 N TYR A 73 0.981 -8.516 -2.912 1.00 0.00 N ATOM 1144 CA TYR A 73 -0.169 -8.348 -3.786 1.00 0.00 C ATOM 1145 C TYR A 73 -0.117 -9.348 -4.930 1.00 0.00 C ATOM 1146 O TYR A 73 0.960 -9.676 -5.436 1.00 0.00 O ATOM 1147 CB TYR A 73 -0.269 -6.907 -4.313 1.00 0.00 C ATOM 1148 CG TYR A 73 0.836 -6.487 -5.260 1.00 0.00 C ATOM 1149 CD1 TYR A 73 2.105 -6.172 -4.792 1.00 0.00 C ATOM 1150 CD2 TYR A 73 0.596 -6.379 -6.624 1.00 0.00 C ATOM 1151 CE1 TYR A 73 3.103 -5.766 -5.656 1.00 0.00 C ATOM 1152 CE2 TYR A 73 1.589 -5.978 -7.495 1.00 0.00 C ATOM 1153 CZ TYR A 73 2.840 -5.671 -7.008 1.00 0.00 C ATOM 1154 OH TYR A 73 3.826 -5.259 -7.873 1.00 0.00 O ATOM 0 H TYR A 73 1.827 -8.844 -3.379 1.00 0.00 H new ATOM 0 HA TYR A 73 -1.068 -8.542 -3.201 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -1.226 -6.789 -4.822 1.00 0.00 H new ATOM 0 HB3 TYR A 73 -0.274 -6.226 -3.462 1.00 0.00 H new ATOM 0 HD1 TYR A 73 2.315 -6.246 -3.735 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -0.385 -6.613 -7.010 1.00 0.00 H new ATOM 0 HE1 TYR A 73 4.084 -5.524 -5.276 1.00 0.00 H new ATOM 0 HE2 TYR A 73 1.386 -5.905 -8.553 1.00 0.00 H new ATOM 0 HH TYR A 73 4.362 -6.031 -8.150 1.00 0.00 H new ATOM 1164 N LYS A 74 -1.281 -9.837 -5.321 1.00 0.00 N ATOM 1165 CA LYS A 74 -1.379 -10.881 -6.323 1.00 0.00 C ATOM 1166 C LYS A 74 -2.245 -10.404 -7.475 1.00 0.00 C ATOM 1167 O LYS A 74 -3.378 -9.964 -7.266 1.00 0.00 O ATOM 1168 CB LYS A 74 -1.973 -12.141 -5.689 1.00 0.00 C ATOM 1169 CG LYS A 74 -1.852 -13.386 -6.549 1.00 0.00 C ATOM 1170 CD LYS A 74 -2.384 -14.608 -5.821 1.00 0.00 C ATOM 1171 CE LYS A 74 -2.172 -15.881 -6.625 1.00 0.00 C ATOM 1172 NZ LYS A 74 -2.828 -15.818 -7.957 1.00 0.00 N ATOM 0 H LYS A 74 -2.180 -9.523 -4.955 1.00 0.00 H new ATOM 0 HA LYS A 74 -0.387 -11.116 -6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.478 -12.322 -4.735 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -3.026 -11.963 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -2.403 -13.244 -7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.808 -13.545 -6.818 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -1.887 -14.701 -4.855 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -3.447 -14.477 -5.621 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -1.104 -16.053 -6.756 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -2.566 -16.731 -6.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.790 -16.755 -8.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.821 -15.530 -7.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.334 -15.126 -8.555 1.00 0.00 H new ATOM 1186 N GLY A 75 -1.713 -10.485 -8.685 1.00 0.00 N ATOM 1187 CA GLY A 75 -2.415 -9.956 -9.831 1.00 0.00 C ATOM 1188 C GLY A 75 -2.556 -8.456 -9.734 1.00 0.00 C ATOM 1189 O GLY A 75 -1.564 -7.726 -9.780 1.00 0.00 O ATOM 0 H GLY A 75 -0.808 -10.908 -8.892 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -1.878 -10.216 -10.743 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -3.402 -10.414 -9.901 1.00 0.00 H new ATOM 1193 N THR A 76 -3.784 -7.995 -9.602 1.00 0.00 N ATOM 1194 CA THR A 76 -4.048 -6.584 -9.408 1.00 0.00 C ATOM 1195 C THR A 76 -4.785 -6.351 -8.092 1.00 0.00 C ATOM 1196 O THR A 76 -5.309 -5.266 -7.841 1.00 0.00 O ATOM 1197 CB THR A 76 -4.875 -6.018 -10.576 1.00 0.00 C ATOM 1198 OG1 THR A 76 -6.010 -6.858 -10.827 1.00 0.00 O ATOM 1199 CG2 THR A 76 -4.033 -5.905 -11.836 1.00 0.00 C ATOM 0 H THR A 76 -4.619 -8.581 -9.626 1.00 0.00 H new ATOM 0 HA THR A 76 -3.090 -6.065 -9.373 1.00 0.00 H new ATOM 0 HB THR A 76 -5.215 -5.021 -10.298 1.00 0.00 H new ATOM 0 HG1 THR A 76 -6.532 -6.490 -11.570 1.00 0.00 H new ATOM 0 HG21 THR A 76 -4.642 -5.502 -12.646 1.00 0.00 H new ATOM 0 HG22 THR A 76 -3.189 -5.240 -11.651 1.00 0.00 H new ATOM 0 HG23 THR A 76 -3.663 -6.891 -12.116 1.00 0.00 H new ATOM 1207 N ARG A 77 -4.809 -7.373 -7.242 1.00 0.00 N ATOM 1208 CA ARG A 77 -5.542 -7.294 -5.988 1.00 0.00 C ATOM 1209 C ARG A 77 -4.585 -7.198 -4.805 1.00 0.00 C ATOM 1210 O ARG A 77 -3.553 -7.873 -4.763 1.00 0.00 O ATOM 1211 CB ARG A 77 -6.459 -8.510 -5.827 1.00 0.00 C ATOM 1212 CG ARG A 77 -7.461 -8.366 -4.693 1.00 0.00 C ATOM 1213 CD ARG A 77 -8.327 -9.606 -4.549 1.00 0.00 C ATOM 1214 NE ARG A 77 -9.372 -9.427 -3.543 1.00 0.00 N ATOM 1215 CZ ARG A 77 -9.490 -10.177 -2.450 1.00 0.00 C ATOM 1216 NH1 ARG A 77 -8.584 -11.108 -2.177 1.00 0.00 N ATOM 1217 NH2 ARG A 77 -10.505 -9.985 -1.620 1.00 0.00 N ATOM 0 H ARG A 77 -4.331 -8.260 -7.400 1.00 0.00 H new ATOM 0 HA ARG A 77 -6.154 -6.392 -6.010 1.00 0.00 H new ATOM 0 HB2 ARG A 77 -6.999 -8.675 -6.760 1.00 0.00 H new ATOM 0 HB3 ARG A 77 -5.848 -9.396 -5.652 1.00 0.00 H new ATOM 0 HG2 ARG A 77 -6.930 -8.182 -3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 77 -8.095 -7.498 -4.875 1.00 0.00 H new ATOM 0 HD2 ARG A 77 -8.785 -9.843 -5.510 1.00 0.00 H new ATOM 0 HD3 ARG A 77 -7.702 -10.456 -4.276 1.00 0.00 H new ATOM 0 HE ARG A 77 -10.053 -8.681 -3.688 1.00 0.00 H new ATOM 0 HH11 ARG A 77 -7.794 -11.251 -2.806 1.00 0.00 H new ATOM 0 HH12 ARG A 77 -8.678 -11.681 -1.338 1.00 0.00 H new ATOM 0 HH21 ARG A 77 -11.197 -9.262 -1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 77 -10.595 -10.560 -0.782 1.00 0.00 H new ATOM 1231 N PHE A 78 -4.936 -6.344 -3.853 1.00 0.00 N ATOM 1232 CA PHE A 78 -4.147 -6.155 -2.645 1.00 0.00 C ATOM 1233 C PHE A 78 -4.311 -7.353 -1.711 1.00 0.00 C ATOM 1234 O PHE A 78 -5.426 -7.689 -1.310 1.00 0.00 O ATOM 1235 CB PHE A 78 -4.589 -4.864 -1.944 1.00 0.00 C ATOM 1236 CG PHE A 78 -3.861 -4.569 -0.661 1.00 0.00 C ATOM 1237 CD1 PHE A 78 -2.609 -3.977 -0.678 1.00 0.00 C ATOM 1238 CD2 PHE A 78 -4.436 -4.874 0.565 1.00 0.00 C ATOM 1239 CE1 PHE A 78 -1.944 -3.696 0.500 1.00 0.00 C ATOM 1240 CE2 PHE A 78 -3.774 -4.597 1.745 1.00 0.00 C ATOM 1241 CZ PHE A 78 -2.526 -4.006 1.713 1.00 0.00 C ATOM 0 H PHE A 78 -5.774 -5.764 -3.897 1.00 0.00 H new ATOM 0 HA PHE A 78 -3.093 -6.074 -2.913 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -4.447 -4.027 -2.628 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -5.657 -4.927 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -2.147 -3.732 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 78 -5.413 -5.333 0.597 1.00 0.00 H new ATOM 0 HE1 PHE A 78 -0.968 -3.234 0.472 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -4.232 -4.842 2.692 1.00 0.00 H new ATOM 0 HZ PHE A 78 -2.007 -3.787 2.634 1.00 0.00 H new ATOM 1251 N VAL A 79 -3.200 -7.999 -1.380 1.00 0.00 N ATOM 1252 CA VAL A 79 -3.230 -9.149 -0.489 1.00 0.00 C ATOM 1253 C VAL A 79 -3.040 -8.709 0.958 1.00 0.00 C ATOM 1254 O VAL A 79 -3.898 -8.954 1.807 1.00 0.00 O ATOM 1255 CB VAL A 79 -2.153 -10.192 -0.865 1.00 0.00 C ATOM 1256 CG1 VAL A 79 -2.114 -11.329 0.144 1.00 0.00 C ATOM 1257 CG2 VAL A 79 -2.406 -10.737 -2.262 1.00 0.00 C ATOM 0 H VAL A 79 -2.270 -7.746 -1.715 1.00 0.00 H new ATOM 0 HA VAL A 79 -4.208 -9.618 -0.598 1.00 0.00 H new ATOM 0 HB VAL A 79 -1.184 -9.693 -0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -1.347 -12.047 -0.147 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -1.883 -10.931 1.132 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -3.084 -11.825 0.171 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -1.639 -11.470 -2.511 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -3.386 -11.212 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -2.375 -9.920 -2.983 1.00 0.00 H new ATOM 1267 N GLY A 80 -1.926 -8.043 1.235 1.00 0.00 N ATOM 1268 CA GLY A 80 -1.657 -7.592 2.584 1.00 0.00 C ATOM 1269 C GLY A 80 -0.370 -6.802 2.687 1.00 0.00 C ATOM 1270 O GLY A 80 0.410 -6.746 1.735 1.00 0.00 O ATOM 0 H GLY A 80 -1.207 -7.808 0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -2.487 -6.975 2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -1.604 -8.455 3.248 1.00 0.00 H new ATOM 1274 N PHE A 81 -0.152 -6.195 3.841 1.00 0.00 N ATOM 1275 CA PHE A 81 1.045 -5.404 4.083 1.00 0.00 C ATOM 1276 C PHE A 81 1.667 -5.815 5.411 1.00 0.00 C ATOM 1277 O PHE A 81 0.965 -5.951 6.416 1.00 0.00 O ATOM 1278 CB PHE A 81 0.702 -3.909 4.093 1.00 0.00 C ATOM 1279 CG PHE A 81 1.904 -3.006 4.168 1.00 0.00 C ATOM 1280 CD1 PHE A 81 2.581 -2.640 3.017 1.00 0.00 C ATOM 1281 CD2 PHE A 81 2.350 -2.519 5.387 1.00 0.00 C ATOM 1282 CE1 PHE A 81 3.683 -1.808 3.080 1.00 0.00 C ATOM 1283 CE2 PHE A 81 3.451 -1.687 5.455 1.00 0.00 C ATOM 1284 CZ PHE A 81 4.118 -1.332 4.299 1.00 0.00 C ATOM 0 H PHE A 81 -0.794 -6.235 4.632 1.00 0.00 H new ATOM 0 HA PHE A 81 1.762 -5.585 3.282 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.137 -3.670 3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 81 0.051 -3.702 4.942 1.00 0.00 H new ATOM 0 HD1 PHE A 81 2.244 -3.009 2.059 1.00 0.00 H new ATOM 0 HD2 PHE A 81 1.831 -2.793 6.294 1.00 0.00 H new ATOM 0 HE1 PHE A 81 4.203 -1.531 2.175 1.00 0.00 H new ATOM 0 HE2 PHE A 81 3.789 -1.315 6.411 1.00 0.00 H new ATOM 0 HZ PHE A 81 4.979 -0.682 4.350 1.00 0.00 H new ATOM 1294 N VAL A 82 2.975 -6.028 5.409 1.00 0.00 N ATOM 1295 CA VAL A 82 3.686 -6.453 6.606 1.00 0.00 C ATOM 1296 C VAL A 82 4.885 -5.549 6.861 1.00 0.00 C ATOM 1297 O VAL A 82 5.912 -5.660 6.189 1.00 0.00 O ATOM 1298 CB VAL A 82 4.173 -7.918 6.499 1.00 0.00 C ATOM 1299 CG1 VAL A 82 4.846 -8.358 7.793 1.00 0.00 C ATOM 1300 CG2 VAL A 82 3.025 -8.854 6.151 1.00 0.00 C ATOM 0 H VAL A 82 3.568 -5.913 4.587 1.00 0.00 H new ATOM 0 HA VAL A 82 2.983 -6.383 7.436 1.00 0.00 H new ATOM 0 HB VAL A 82 4.906 -7.968 5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 82 5.181 -9.391 7.696 1.00 0.00 H new ATOM 0 HG12 VAL A 82 5.704 -7.716 7.994 1.00 0.00 H new ATOM 0 HG13 VAL A 82 4.136 -8.283 8.616 1.00 0.00 H new ATOM 0 HG21 VAL A 82 3.397 -9.876 6.082 1.00 0.00 H new ATOM 0 HG22 VAL A 82 2.261 -8.797 6.927 1.00 0.00 H new ATOM 0 HG23 VAL A 82 2.593 -8.560 5.194 1.00 0.00 H new ATOM 1310 N SER A 83 4.741 -4.639 7.814 1.00 0.00 N ATOM 1311 CA SER A 83 5.823 -3.743 8.193 1.00 0.00 C ATOM 1312 C SER A 83 7.042 -4.539 8.657 1.00 0.00 C ATOM 1313 O SER A 83 6.940 -5.389 9.546 1.00 0.00 O ATOM 1314 CB SER A 83 5.353 -2.806 9.305 1.00 0.00 C ATOM 1315 OG SER A 83 4.246 -2.025 8.877 1.00 0.00 O ATOM 0 H SER A 83 3.879 -4.502 8.342 1.00 0.00 H new ATOM 0 HA SER A 83 6.109 -3.152 7.323 1.00 0.00 H new ATOM 0 HB2 SER A 83 5.074 -3.389 10.183 1.00 0.00 H new ATOM 0 HB3 SER A 83 6.171 -2.151 9.604 1.00 0.00 H new ATOM 0 HG SER A 83 4.545 -1.371 8.211 1.00 0.00 H new