USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 262 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 696 HIS : no HD1:sc= -3.47! C(o=-4!,f=-6.5!) USER MOD Set 1.2: A 697 HIS : no HD1:sc= -0.574 X(o=-4,f=-3.7) USER MOD Set 2.1: A 663 CYS SG : rot 151:sc= -0.0231 USER MOD Set 2.2: A 665 ASN : amide:sc= 0.095 X(o=4.6,f=4.4) USER MOD Set 2.3: A 666 CYS SG : rot 71:sc= 1.68 USER MOD Set 2.4: A 683 CYS SG : rot -135:sc= 1.08 USER MOD Set 2.5: A 687 CYS SG : rot 74:sc= 1.81 USER MOD Set 3.1: A 674 CYS SG : rot 159:sc= 1.66 USER MOD Set 3.2: A 677 CYS SG : rot -68:sc= 1.35 USER MOD Set 3.3: A 679 THR OG1 : rot 78:sc= 0.171 USER MOD Set 3.4: A 695 HIS : no HE2:sc= -2.8! C(o=0.44!,f=-3.5!) USER MOD Set 3.5: A 699 CYS SG : rot 88:sc= 0.0564 USER MOD Single : A 662 SER OG : rot 170:sc= 0 USER MOD Single : A 669 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 SER OG : rot 180:sc= 0 USER MOD Single : A 673 THR OG1 : rot 180:sc=-0.00248 USER MOD Single : A 675 SER OG : rot 180:sc= 0 USER MOD Single : A 678 ASN : amide:sc= -0.25 K(o=-0.25,f=-2.1!) USER MOD Single : A 682 TYR OH : rot 180:sc= -0.036 USER MOD Single : A 685 SER OG : rot 180:sc=0.000454 USER MOD Single : A 688 GLN : amide:sc= -0.0181 X(o=-0.018,f=0) USER MOD Single : A 689 HIS : no HD1:sc= -0.0251 X(o=-0.025,f=-0.15) USER MOD Single : A 690 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0134) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N SER A 662 -4.839 0.035 9.565 1.00 0.00 N ATOM 51 CA SER A 662 -3.953 1.191 9.652 1.00 0.00 C ATOM 52 C SER A 662 -3.327 1.497 8.296 1.00 0.00 C ATOM 53 O SER A 662 -3.122 0.597 7.482 1.00 0.00 O ATOM 54 CB SER A 662 -2.857 0.944 10.690 1.00 0.00 C ATOM 55 OG SER A 662 -2.339 2.166 11.186 1.00 0.00 O ATOM 0 HA SER A 662 -4.547 2.051 9.961 1.00 0.00 H new ATOM 0 HB2 SER A 662 -3.259 0.355 11.514 1.00 0.00 H new ATOM 0 HB3 SER A 662 -2.053 0.360 10.242 1.00 0.00 H new ATOM 0 HG SER A 662 -1.761 1.987 11.957 1.00 0.00 H new ATOM 61 N CYS A 663 -3.024 2.769 8.056 1.00 0.00 N ATOM 62 CA CYS A 663 -2.421 3.189 6.796 1.00 0.00 C ATOM 63 C CYS A 663 -0.981 2.696 6.691 1.00 0.00 C ATOM 64 O CYS A 663 -0.179 2.887 7.605 1.00 0.00 O ATOM 65 CB CYS A 663 -2.459 4.713 6.679 1.00 0.00 C ATOM 66 SG CYS A 663 -2.039 5.346 5.038 1.00 0.00 S ATOM 0 H CYS A 663 -3.186 3.527 8.718 1.00 0.00 H new ATOM 0 HA CYS A 663 -2.995 2.751 5.980 1.00 0.00 H new ATOM 0 HB2 CYS A 663 -3.457 5.061 6.945 1.00 0.00 H new ATOM 0 HB3 CYS A 663 -1.768 5.139 7.407 1.00 0.00 H new ATOM 0 HG CYS A 663 -2.656 6.472 4.836 1.00 0.00 H new ATOM 71 N TRP A 664 -0.666 2.052 5.572 1.00 0.00 N ATOM 72 CA TRP A 664 0.674 1.518 5.342 1.00 0.00 C ATOM 73 C TRP A 664 1.747 2.599 5.479 1.00 0.00 C ATOM 74 O TRP A 664 2.923 2.287 5.670 1.00 0.00 O ATOM 75 CB TRP A 664 0.755 0.878 3.954 1.00 0.00 C ATOM 76 CG TRP A 664 -0.037 -0.389 3.839 1.00 0.00 C ATOM 77 CD1 TRP A 664 -1.204 -0.684 4.483 1.00 0.00 C ATOM 78 CD2 TRP A 664 0.279 -1.533 3.036 1.00 0.00 C ATOM 79 NE1 TRP A 664 -1.634 -1.940 4.129 1.00 0.00 N ATOM 80 CE2 TRP A 664 -0.741 -2.481 3.241 1.00 0.00 C ATOM 81 CE3 TRP A 664 1.324 -1.846 2.161 1.00 0.00 C ATOM 82 CZ2 TRP A 664 -0.745 -3.721 2.606 1.00 0.00 C ATOM 83 CZ3 TRP A 664 1.320 -3.076 1.532 1.00 0.00 C ATOM 84 CH2 TRP A 664 0.292 -4.001 1.755 1.00 0.00 C ATOM 0 H TRP A 664 -1.321 1.886 4.808 1.00 0.00 H new ATOM 0 HA TRP A 664 0.862 0.762 6.104 1.00 0.00 H new ATOM 0 HB2 TRP A 664 0.397 1.591 3.211 1.00 0.00 H new ATOM 0 HB3 TRP A 664 1.798 0.669 3.718 1.00 0.00 H new ATOM 0 HD1 TRP A 664 -1.715 -0.026 5.170 1.00 0.00 H new ATOM 0 HE1 TRP A 664 -2.480 -2.396 4.471 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.120 -1.139 1.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 -1.536 -4.435 2.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 2.124 -3.329 0.856 1.00 0.00 H new ATOM 0 HH2 TRP A 664 0.317 -4.953 1.246 1.00 0.00 H new ATOM 95 N ASN A 665 1.347 3.865 5.380 1.00 0.00 N ATOM 96 CA ASN A 665 2.286 4.975 5.491 1.00 0.00 C ATOM 97 C ASN A 665 2.046 5.772 6.775 1.00 0.00 C ATOM 98 O ASN A 665 2.930 5.882 7.624 1.00 0.00 O ATOM 99 CB ASN A 665 2.159 5.887 4.265 1.00 0.00 C ATOM 100 CG ASN A 665 2.821 7.240 4.458 1.00 0.00 C ATOM 101 OD1 ASN A 665 4.044 7.363 4.388 1.00 0.00 O ATOM 102 ND2 ASN A 665 2.010 8.262 4.705 1.00 0.00 N ATOM 0 H ASN A 665 0.379 4.146 5.223 1.00 0.00 H new ATOM 0 HA ASN A 665 3.297 4.570 5.533 1.00 0.00 H new ATOM 0 HB2 ASN A 665 2.605 5.391 3.403 1.00 0.00 H new ATOM 0 HB3 ASN A 665 1.103 6.035 4.037 1.00 0.00 H new ATOM 0 HD21 ASN A 665 2.395 9.196 4.846 1.00 0.00 H new ATOM 0 HD22 ASN A 665 1.002 8.113 4.754 1.00 0.00 H new ATOM 109 N CYS A 666 0.857 6.354 6.886 1.00 0.00 N ATOM 110 CA CYS A 666 0.509 7.180 8.039 1.00 0.00 C ATOM 111 C CYS A 666 0.744 6.469 9.367 1.00 0.00 C ATOM 112 O CYS A 666 1.248 7.076 10.313 1.00 0.00 O ATOM 113 CB CYS A 666 -0.945 7.641 7.952 1.00 0.00 C ATOM 114 SG CYS A 666 -1.238 8.897 6.689 1.00 0.00 S ATOM 0 H CYS A 666 0.116 6.269 6.191 1.00 0.00 H new ATOM 0 HA CYS A 666 1.172 8.045 8.010 1.00 0.00 H new ATOM 0 HB2 CYS A 666 -1.578 6.778 7.746 1.00 0.00 H new ATOM 0 HB3 CYS A 666 -1.250 8.036 8.921 1.00 0.00 H new ATOM 0 HG CYS A 666 -1.127 8.361 5.510 1.00 0.00 H new ATOM 119 N GLY A 667 0.376 5.194 9.452 1.00 0.00 N ATOM 120 CA GLY A 667 0.562 4.461 10.691 1.00 0.00 C ATOM 121 C GLY A 667 -0.560 4.705 11.685 1.00 0.00 C ATOM 122 O GLY A 667 -0.562 4.136 12.776 1.00 0.00 O ATOM 0 H GLY A 667 -0.044 4.659 8.692 1.00 0.00 H new ATOM 0 HA2 GLY A 667 0.624 3.395 10.473 1.00 0.00 H new ATOM 0 HA3 GLY A 667 1.511 4.750 11.141 1.00 0.00 H new ATOM 126 N ARG A 668 -1.515 5.554 11.310 1.00 0.00 N ATOM 127 CA ARG A 668 -2.643 5.868 12.179 1.00 0.00 C ATOM 128 C ARG A 668 -3.883 5.082 11.777 1.00 0.00 C ATOM 129 O ARG A 668 -4.329 4.191 12.499 1.00 0.00 O ATOM 130 CB ARG A 668 -2.940 7.370 12.143 1.00 0.00 C ATOM 131 CG ARG A 668 -3.317 7.948 13.497 1.00 0.00 C ATOM 132 CD ARG A 668 -4.815 7.866 13.739 1.00 0.00 C ATOM 133 NE ARG A 668 -5.293 8.956 14.587 1.00 0.00 N ATOM 134 CZ ARG A 668 -6.567 9.332 14.666 1.00 0.00 C ATOM 135 NH1 ARG A 668 -7.495 8.707 13.950 1.00 0.00 N ATOM 136 NH2 ARG A 668 -6.915 10.333 15.461 1.00 0.00 N ATOM 0 H ARG A 668 -1.529 6.035 10.411 1.00 0.00 H new ATOM 0 HA ARG A 668 -2.373 5.582 13.195 1.00 0.00 H new ATOM 0 HB2 ARG A 668 -2.064 7.896 11.764 1.00 0.00 H new ATOM 0 HB3 ARG A 668 -3.752 7.555 11.440 1.00 0.00 H new ATOM 0 HG2 ARG A 668 -2.790 7.408 14.284 1.00 0.00 H new ATOM 0 HG3 ARG A 668 -2.995 8.988 13.553 1.00 0.00 H new ATOM 0 HD2 ARG A 668 -5.339 7.894 12.783 1.00 0.00 H new ATOM 0 HD3 ARG A 668 -5.055 6.911 14.206 1.00 0.00 H new ATOM 0 HE ARG A 668 -4.609 9.459 15.152 1.00 0.00 H new ATOM 0 HH11 ARG A 668 -7.232 7.936 13.337 1.00 0.00 H new ATOM 0 HH12 ARG A 668 -8.470 8.998 14.014 1.00 0.00 H new ATOM 0 HH21 ARG A 668 -6.206 10.816 16.013 1.00 0.00 H new ATOM 0 HH22 ARG A 668 -7.892 10.621 15.521 1.00 0.00 H new ATOM 150 N LYS A 669 -4.439 5.421 10.620 1.00 0.00 N ATOM 151 CA LYS A 669 -5.634 4.749 10.120 1.00 0.00 C ATOM 152 C LYS A 669 -5.709 4.817 8.597 1.00 0.00 C ATOM 153 O LYS A 669 -5.321 5.814 7.988 1.00 0.00 O ATOM 154 CB LYS A 669 -6.888 5.377 10.732 1.00 0.00 C ATOM 155 CG LYS A 669 -8.178 4.683 10.330 1.00 0.00 C ATOM 156 CD LYS A 669 -8.590 3.637 11.353 1.00 0.00 C ATOM 157 CE LYS A 669 -10.096 3.624 11.561 1.00 0.00 C ATOM 158 NZ LYS A 669 -10.493 2.746 12.697 1.00 0.00 N ATOM 0 H LYS A 669 -4.082 6.157 10.010 1.00 0.00 H new ATOM 0 HA LYS A 669 -5.577 3.700 10.412 1.00 0.00 H new ATOM 0 HB2 LYS A 669 -6.799 5.359 11.818 1.00 0.00 H new ATOM 0 HB3 LYS A 669 -6.941 6.424 10.434 1.00 0.00 H new ATOM 0 HG2 LYS A 669 -8.972 5.422 10.224 1.00 0.00 H new ATOM 0 HG3 LYS A 669 -8.050 4.210 9.356 1.00 0.00 H new ATOM 0 HD2 LYS A 669 -8.259 2.653 11.022 1.00 0.00 H new ATOM 0 HD3 LYS A 669 -8.092 3.838 12.302 1.00 0.00 H new ATOM 0 HE2 LYS A 669 -10.445 4.639 11.748 1.00 0.00 H new ATOM 0 HE3 LYS A 669 -10.585 3.281 10.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 -11.527 2.765 12.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 -10.182 1.772 12.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 -10.047 3.088 13.572 1.00 0.00 H new ATOM 172 N ALA A 670 -6.217 3.747 7.991 1.00 0.00 N ATOM 173 CA ALA A 670 -6.351 3.678 6.540 1.00 0.00 C ATOM 174 C ALA A 670 -7.789 3.972 6.112 1.00 0.00 C ATOM 175 O ALA A 670 -8.515 4.684 6.806 1.00 0.00 O ATOM 176 CB ALA A 670 -5.905 2.309 6.042 1.00 0.00 C ATOM 0 H ALA A 670 -6.543 2.915 8.484 1.00 0.00 H new ATOM 0 HA ALA A 670 -5.710 4.438 6.093 1.00 0.00 H new ATOM 0 HB1 ALA A 670 -6.008 2.265 4.958 1.00 0.00 H new ATOM 0 HB2 ALA A 670 -4.863 2.145 6.315 1.00 0.00 H new ATOM 0 HB3 ALA A 670 -6.525 1.537 6.497 1.00 0.00 H new ATOM 182 N SER A 671 -8.202 3.424 4.968 1.00 0.00 N ATOM 183 CA SER A 671 -9.555 3.633 4.460 1.00 0.00 C ATOM 184 C SER A 671 -9.709 3.032 3.065 1.00 0.00 C ATOM 185 O SER A 671 -10.566 2.178 2.836 1.00 0.00 O ATOM 186 CB SER A 671 -9.891 5.127 4.424 1.00 0.00 C ATOM 187 OG SER A 671 -11.056 5.406 5.181 1.00 0.00 O ATOM 0 H SER A 671 -7.618 2.833 4.377 1.00 0.00 H new ATOM 0 HA SER A 671 -10.249 3.131 5.134 1.00 0.00 H new ATOM 0 HB2 SER A 671 -9.052 5.701 4.817 1.00 0.00 H new ATOM 0 HB3 SER A 671 -10.039 5.445 3.392 1.00 0.00 H new ATOM 0 HG SER A 671 -11.248 6.366 5.144 1.00 0.00 H new ATOM 193 N GLU A 672 -8.874 3.486 2.138 1.00 0.00 N ATOM 194 CA GLU A 672 -8.918 2.994 0.765 1.00 0.00 C ATOM 195 C GLU A 672 -8.062 1.742 0.606 1.00 0.00 C ATOM 196 O GLU A 672 -7.128 1.513 1.374 1.00 0.00 O ATOM 197 CB GLU A 672 -8.440 4.079 -0.203 1.00 0.00 C ATOM 198 CG GLU A 672 -9.163 5.405 -0.036 1.00 0.00 C ATOM 199 CD GLU A 672 -9.271 6.177 -1.337 1.00 0.00 C ATOM 200 OE1 GLU A 672 -8.305 6.144 -2.129 1.00 0.00 O ATOM 201 OE2 GLU A 672 -10.321 6.814 -1.564 1.00 0.00 O ATOM 0 H GLU A 672 -8.159 4.193 2.311 1.00 0.00 H new ATOM 0 HA GLU A 672 -9.951 2.737 0.532 1.00 0.00 H new ATOM 0 HB2 GLU A 672 -7.371 4.237 -0.059 1.00 0.00 H new ATOM 0 HB3 GLU A 672 -8.576 3.727 -1.226 1.00 0.00 H new ATOM 0 HG2 GLU A 672 -10.163 5.223 0.358 1.00 0.00 H new ATOM 0 HG3 GLU A 672 -8.636 6.012 0.700 1.00 0.00 H new ATOM 208 N THR A 673 -8.397 0.932 -0.393 1.00 0.00 N ATOM 209 CA THR A 673 -7.669 -0.306 -0.656 1.00 0.00 C ATOM 210 C THR A 673 -7.268 -0.403 -2.125 1.00 0.00 C ATOM 211 O THR A 673 -8.039 -0.042 -3.014 1.00 0.00 O ATOM 212 CB THR A 673 -8.521 -1.515 -0.268 1.00 0.00 C ATOM 213 OG1 THR A 673 -8.915 -1.436 1.090 1.00 0.00 O ATOM 214 CG2 THR A 673 -7.810 -2.837 -0.465 1.00 0.00 C ATOM 0 H THR A 673 -9.169 1.110 -1.035 1.00 0.00 H new ATOM 0 HA THR A 673 -6.762 -0.299 -0.051 1.00 0.00 H new ATOM 0 HB THR A 673 -9.385 -1.484 -0.932 1.00 0.00 H new ATOM 0 HG1 THR A 673 -9.461 -2.217 1.318 1.00 0.00 H new ATOM 0 HG21 THR A 673 -8.470 -3.653 -0.171 1.00 0.00 H new ATOM 0 HG22 THR A 673 -7.538 -2.951 -1.514 1.00 0.00 H new ATOM 0 HG23 THR A 673 -6.909 -2.861 0.148 1.00 0.00 H new ATOM 222 N CYS A 674 -6.057 -0.897 -2.373 1.00 0.00 N ATOM 223 CA CYS A 674 -5.553 -1.046 -3.736 1.00 0.00 C ATOM 224 C CYS A 674 -6.569 -1.758 -4.624 1.00 0.00 C ATOM 225 O CYS A 674 -6.968 -2.889 -4.345 1.00 0.00 O ATOM 226 CB CYS A 674 -4.234 -1.821 -3.731 1.00 0.00 C ATOM 227 SG CYS A 674 -3.410 -1.888 -5.340 1.00 0.00 S ATOM 0 H CYS A 674 -5.407 -1.201 -1.648 1.00 0.00 H new ATOM 0 HA CYS A 674 -5.383 -0.049 -4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 674 -3.559 -1.363 -3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 674 -4.424 -2.839 -3.390 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.149 -2.155 -5.171 1.00 0.00 H new ATOM 232 N SER A 675 -6.978 -1.093 -5.697 1.00 0.00 N ATOM 233 CA SER A 675 -7.941 -1.672 -6.626 1.00 0.00 C ATOM 234 C SER A 675 -7.272 -2.690 -7.548 1.00 0.00 C ATOM 235 O SER A 675 -7.947 -3.482 -8.205 1.00 0.00 O ATOM 236 CB SER A 675 -8.603 -0.571 -7.457 1.00 0.00 C ATOM 237 OG SER A 675 -7.641 0.145 -8.214 1.00 0.00 O ATOM 0 H SER A 675 -6.660 -0.156 -5.945 1.00 0.00 H new ATOM 0 HA SER A 675 -8.704 -2.188 -6.042 1.00 0.00 H new ATOM 0 HB2 SER A 675 -9.343 -1.011 -8.126 1.00 0.00 H new ATOM 0 HB3 SER A 675 -9.136 0.115 -6.799 1.00 0.00 H new ATOM 0 HG SER A 675 -8.089 0.842 -8.738 1.00 0.00 H new ATOM 243 N GLY A 676 -5.941 -2.655 -7.600 1.00 0.00 N ATOM 244 CA GLY A 676 -5.208 -3.571 -8.454 1.00 0.00 C ATOM 245 C GLY A 676 -4.942 -4.915 -7.800 1.00 0.00 C ATOM 246 O GLY A 676 -4.883 -5.936 -8.486 1.00 0.00 O ATOM 0 H GLY A 676 -5.360 -2.009 -7.066 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.770 -3.727 -9.375 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.258 -3.116 -8.733 1.00 0.00 H new ATOM 250 N CYS A 677 -4.774 -4.930 -6.481 1.00 0.00 N ATOM 251 CA CYS A 677 -4.509 -6.178 -5.770 1.00 0.00 C ATOM 252 C CYS A 677 -5.488 -6.400 -4.615 1.00 0.00 C ATOM 253 O CYS A 677 -5.495 -7.469 -4.004 1.00 0.00 O ATOM 254 CB CYS A 677 -3.068 -6.201 -5.251 1.00 0.00 C ATOM 255 SG CYS A 677 -2.719 -4.973 -3.973 1.00 0.00 S ATOM 0 H CYS A 677 -4.816 -4.102 -5.887 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.649 -6.992 -6.481 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -2.853 -7.193 -4.854 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -2.390 -6.039 -6.089 1.00 0.00 H new ATOM 0 HG CYS A 677 -2.777 -3.781 -4.489 1.00 0.00 H new ATOM 260 N ASN A 678 -6.316 -5.400 -4.317 1.00 0.00 N ATOM 261 CA ASN A 678 -7.293 -5.512 -3.238 1.00 0.00 C ATOM 262 C ASN A 678 -6.623 -5.865 -1.911 1.00 0.00 C ATOM 263 O ASN A 678 -7.244 -6.466 -1.034 1.00 0.00 O ATOM 264 CB ASN A 678 -8.344 -6.568 -3.584 1.00 0.00 C ATOM 265 CG ASN A 678 -8.992 -6.318 -4.931 1.00 0.00 C ATOM 266 OD1 ASN A 678 -8.742 -5.299 -5.575 1.00 0.00 O ATOM 267 ND2 ASN A 678 -9.833 -7.251 -5.365 1.00 0.00 N ATOM 0 H ASN A 678 -6.329 -4.505 -4.807 1.00 0.00 H new ATOM 0 HA ASN A 678 -7.776 -4.541 -3.127 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -7.878 -7.554 -3.585 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -9.112 -6.579 -2.811 1.00 0.00 H new ATOM 0 HD21 ASN A 678 -10.300 -7.138 -6.265 1.00 0.00 H new ATOM 0 HD22 ASN A 678 -10.011 -8.080 -4.799 1.00 0.00 H new ATOM 274 N THR A 679 -5.354 -5.496 -1.771 1.00 0.00 N ATOM 275 CA THR A 679 -4.606 -5.786 -0.551 1.00 0.00 C ATOM 276 C THR A 679 -4.112 -4.505 0.117 1.00 0.00 C ATOM 277 O THR A 679 -4.480 -4.204 1.253 1.00 0.00 O ATOM 278 CB THR A 679 -3.420 -6.699 -0.862 1.00 0.00 C ATOM 279 OG1 THR A 679 -3.766 -7.650 -1.852 1.00 0.00 O ATOM 280 CG2 THR A 679 -2.915 -7.456 0.347 1.00 0.00 C ATOM 0 H THR A 679 -4.822 -4.997 -2.484 1.00 0.00 H new ATOM 0 HA THR A 679 -5.280 -6.292 0.140 1.00 0.00 H new ATOM 0 HB THR A 679 -2.628 -6.036 -1.212 1.00 0.00 H new ATOM 0 HG1 THR A 679 -3.748 -7.225 -2.735 1.00 0.00 H new ATOM 0 HG21 THR A 679 -2.073 -8.085 0.057 1.00 0.00 H new ATOM 0 HG22 THR A 679 -2.593 -6.748 1.111 1.00 0.00 H new ATOM 0 HG23 THR A 679 -3.715 -8.081 0.745 1.00 0.00 H new ATOM 288 N ALA A 680 -3.272 -3.757 -0.593 1.00 0.00 N ATOM 289 CA ALA A 680 -2.719 -2.511 -0.070 1.00 0.00 C ATOM 290 C ALA A 680 -3.809 -1.614 0.511 1.00 0.00 C ATOM 291 O ALA A 680 -4.885 -1.474 -0.068 1.00 0.00 O ATOM 292 CB ALA A 680 -1.955 -1.777 -1.164 1.00 0.00 C ATOM 0 H ALA A 680 -2.959 -3.993 -1.535 1.00 0.00 H new ATOM 0 HA ALA A 680 -2.032 -2.762 0.738 1.00 0.00 H new ATOM 0 HB1 ALA A 680 -1.547 -0.849 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 680 -1.141 -2.406 -1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 680 -2.630 -1.550 -1.989 1.00 0.00 H new ATOM 298 N ARG A 681 -3.519 -1.010 1.659 1.00 0.00 N ATOM 299 CA ARG A 681 -4.472 -0.126 2.321 1.00 0.00 C ATOM 300 C ARG A 681 -3.874 1.263 2.524 1.00 0.00 C ATOM 301 O ARG A 681 -2.683 1.400 2.806 1.00 0.00 O ATOM 302 CB ARG A 681 -4.891 -0.710 3.671 1.00 0.00 C ATOM 303 CG ARG A 681 -5.456 -2.119 3.578 1.00 0.00 C ATOM 304 CD ARG A 681 -6.944 -2.147 3.894 1.00 0.00 C ATOM 305 NE ARG A 681 -7.497 -3.497 3.803 1.00 0.00 N ATOM 306 CZ ARG A 681 -7.261 -4.457 4.694 1.00 0.00 C ATOM 307 NH1 ARG A 681 -6.483 -4.221 5.744 1.00 0.00 N ATOM 308 NH2 ARG A 681 -7.803 -5.656 4.535 1.00 0.00 N ATOM 0 H ARG A 681 -2.631 -1.117 2.150 1.00 0.00 H new ATOM 0 HA ARG A 681 -5.350 -0.038 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 681 -4.028 -0.717 4.337 1.00 0.00 H new ATOM 0 HB3 ARG A 681 -5.638 -0.058 4.123 1.00 0.00 H new ATOM 0 HG2 ARG A 681 -5.289 -2.513 2.576 1.00 0.00 H new ATOM 0 HG3 ARG A 681 -4.924 -2.772 4.270 1.00 0.00 H new ATOM 0 HD2 ARG A 681 -7.109 -1.754 4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 681 -7.474 -1.491 3.204 1.00 0.00 H new ATOM 0 HE ARG A 681 -8.099 -3.716 3.010 1.00 0.00 H new ATOM 0 HH11 ARG A 681 -6.063 -3.300 5.871 1.00 0.00 H new ATOM 0 HH12 ARG A 681 -6.306 -4.960 6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 681 -8.401 -5.843 3.730 1.00 0.00 H new ATOM 0 HH22 ARG A 681 -7.622 -6.392 5.218 1.00 0.00 H new ATOM 322 N TYR A 682 -4.705 2.290 2.380 1.00 0.00 N ATOM 323 CA TYR A 682 -4.259 3.668 2.551 1.00 0.00 C ATOM 324 C TYR A 682 -5.395 4.541 3.074 1.00 0.00 C ATOM 325 O TYR A 682 -6.555 4.129 3.085 1.00 0.00 O ATOM 326 CB TYR A 682 -3.739 4.228 1.225 1.00 0.00 C ATOM 327 CG TYR A 682 -2.707 3.347 0.558 1.00 0.00 C ATOM 328 CD1 TYR A 682 -1.387 3.337 0.993 1.00 0.00 C ATOM 329 CD2 TYR A 682 -3.051 2.526 -0.509 1.00 0.00 C ATOM 330 CE1 TYR A 682 -0.441 2.534 0.385 1.00 0.00 C ATOM 331 CE2 TYR A 682 -2.112 1.720 -1.122 1.00 0.00 C ATOM 332 CZ TYR A 682 -0.808 1.727 -0.672 1.00 0.00 C ATOM 333 OH TYR A 682 0.131 0.927 -1.280 1.00 0.00 O ATOM 0 H TYR A 682 -5.693 2.194 2.145 1.00 0.00 H new ATOM 0 HA TYR A 682 -3.449 3.675 3.281 1.00 0.00 H new ATOM 0 HB2 TYR A 682 -4.579 4.368 0.545 1.00 0.00 H new ATOM 0 HB3 TYR A 682 -3.305 5.212 1.401 1.00 0.00 H new ATOM 0 HD1 TYR A 682 -1.096 3.967 1.820 1.00 0.00 H new ATOM 0 HD2 TYR A 682 -4.071 2.518 -0.865 1.00 0.00 H new ATOM 0 HE1 TYR A 682 0.581 2.538 0.736 1.00 0.00 H new ATOM 0 HE2 TYR A 682 -2.397 1.087 -1.950 1.00 0.00 H new ATOM 0 HH TYR A 682 -0.291 0.421 -2.006 1.00 0.00 H new ATOM 343 N CYS A 683 -5.050 5.749 3.508 1.00 0.00 N ATOM 344 CA CYS A 683 -6.039 6.683 4.034 1.00 0.00 C ATOM 345 C CYS A 683 -6.491 7.677 2.961 1.00 0.00 C ATOM 346 O CYS A 683 -7.510 8.349 3.121 1.00 0.00 O ATOM 347 CB CYS A 683 -5.472 7.435 5.240 1.00 0.00 C ATOM 348 SG CYS A 683 -4.220 8.672 4.823 1.00 0.00 S ATOM 0 H CYS A 683 -4.094 6.104 3.506 1.00 0.00 H new ATOM 0 HA CYS A 683 -6.908 6.106 4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 683 -6.291 7.927 5.765 1.00 0.00 H new ATOM 0 HB3 CYS A 683 -5.037 6.714 5.932 1.00 0.00 H new ATOM 0 HG CYS A 683 -3.217 8.567 5.643 1.00 0.00 H new ATOM 353 N GLY A 684 -5.728 7.773 1.875 1.00 0.00 N ATOM 354 CA GLY A 684 -6.077 8.695 0.808 1.00 0.00 C ATOM 355 C GLY A 684 -5.363 8.386 -0.494 1.00 0.00 C ATOM 356 O GLY A 684 -4.579 7.441 -0.573 1.00 0.00 O ATOM 0 H GLY A 684 -4.878 7.232 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 684 -7.154 8.662 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 684 -5.833 9.711 1.118 1.00 0.00 H new ATOM 360 N SER A 685 -5.642 9.185 -1.519 1.00 0.00 N ATOM 361 CA SER A 685 -5.031 8.998 -2.830 1.00 0.00 C ATOM 362 C SER A 685 -3.536 9.305 -2.797 1.00 0.00 C ATOM 363 O SER A 685 -2.736 8.601 -3.413 1.00 0.00 O ATOM 364 CB SER A 685 -5.721 9.884 -3.868 1.00 0.00 C ATOM 365 OG SER A 685 -5.779 11.231 -3.432 1.00 0.00 O ATOM 0 H SER A 685 -6.290 9.971 -1.466 1.00 0.00 H new ATOM 0 HA SER A 685 -5.157 7.952 -3.108 1.00 0.00 H new ATOM 0 HB2 SER A 685 -5.183 9.828 -4.814 1.00 0.00 H new ATOM 0 HB3 SER A 685 -6.730 9.515 -4.053 1.00 0.00 H new ATOM 0 HG SER A 685 -6.223 11.777 -4.114 1.00 0.00 H new ATOM 371 N PHE A 686 -3.163 10.362 -2.082 1.00 0.00 N ATOM 372 CA PHE A 686 -1.762 10.756 -1.982 1.00 0.00 C ATOM 373 C PHE A 686 -0.930 9.646 -1.349 1.00 0.00 C ATOM 374 O PHE A 686 0.142 9.301 -1.845 1.00 0.00 O ATOM 375 CB PHE A 686 -1.625 12.046 -1.168 1.00 0.00 C ATOM 376 CG PHE A 686 -2.077 11.912 0.259 1.00 0.00 C ATOM 377 CD1 PHE A 686 -3.418 12.020 0.590 1.00 0.00 C ATOM 378 CD2 PHE A 686 -1.158 11.680 1.271 1.00 0.00 C ATOM 379 CE1 PHE A 686 -3.835 11.900 1.902 1.00 0.00 C ATOM 380 CE2 PHE A 686 -1.569 11.559 2.584 1.00 0.00 C ATOM 381 CZ PHE A 686 -2.909 11.668 2.900 1.00 0.00 C ATOM 0 H PHE A 686 -3.809 10.959 -1.565 1.00 0.00 H new ATOM 0 HA PHE A 686 -1.388 10.935 -2.990 1.00 0.00 H new ATOM 0 HB2 PHE A 686 -0.583 12.364 -1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 686 -2.205 12.833 -1.651 1.00 0.00 H new ATOM 0 HD1 PHE A 686 -4.146 12.200 -0.187 1.00 0.00 H new ATOM 0 HD2 PHE A 686 -0.109 11.593 1.030 1.00 0.00 H new ATOM 0 HE1 PHE A 686 -4.883 11.987 2.147 1.00 0.00 H new ATOM 0 HE2 PHE A 686 -0.843 11.379 3.363 1.00 0.00 H new ATOM 0 HZ PHE A 686 -3.232 11.572 3.926 1.00 0.00 H new ATOM 391 N CYS A 687 -1.432 9.089 -0.253 1.00 0.00 N ATOM 392 CA CYS A 687 -0.735 8.015 0.447 1.00 0.00 C ATOM 393 C CYS A 687 -0.518 6.819 -0.470 1.00 0.00 C ATOM 394 O CYS A 687 0.526 6.167 -0.420 1.00 0.00 O ATOM 395 CB CYS A 687 -1.523 7.588 1.684 1.00 0.00 C ATOM 396 SG CYS A 687 -1.083 8.498 3.181 1.00 0.00 S ATOM 0 H CYS A 687 -2.319 9.363 0.170 1.00 0.00 H new ATOM 0 HA CYS A 687 0.239 8.392 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 687 -2.587 7.721 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 687 -1.361 6.524 1.856 1.00 0.00 H new ATOM 0 HG CYS A 687 -1.572 9.701 3.117 1.00 0.00 H new ATOM 401 N GLN A 688 -1.504 6.540 -1.315 1.00 0.00 N ATOM 402 CA GLN A 688 -1.411 5.428 -2.251 1.00 0.00 C ATOM 403 C GLN A 688 -0.365 5.717 -3.321 1.00 0.00 C ATOM 404 O GLN A 688 0.338 4.815 -3.775 1.00 0.00 O ATOM 405 CB GLN A 688 -2.769 5.168 -2.905 1.00 0.00 C ATOM 406 CG GLN A 688 -2.787 3.939 -3.800 1.00 0.00 C ATOM 407 CD GLN A 688 -4.190 3.540 -4.213 1.00 0.00 C ATOM 408 OE1 GLN A 688 -4.803 4.178 -5.070 1.00 0.00 O ATOM 409 NE2 GLN A 688 -4.707 2.478 -3.606 1.00 0.00 N ATOM 0 H GLN A 688 -2.375 7.068 -1.371 1.00 0.00 H new ATOM 0 HA GLN A 688 -1.110 4.538 -1.698 1.00 0.00 H new ATOM 0 HB2 GLN A 688 -3.522 5.051 -2.126 1.00 0.00 H new ATOM 0 HB3 GLN A 688 -3.053 6.040 -3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 688 -2.191 4.135 -4.692 1.00 0.00 H new ATOM 0 HG3 GLN A 688 -2.315 3.107 -3.278 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -4.164 1.979 -2.902 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -5.647 2.162 -3.844 1.00 0.00 H new ATOM 418 N HIS A 689 -0.263 6.983 -3.716 1.00 0.00 N ATOM 419 CA HIS A 689 0.703 7.395 -4.730 1.00 0.00 C ATOM 420 C HIS A 689 2.122 7.355 -4.175 1.00 0.00 C ATOM 421 O HIS A 689 3.057 6.944 -4.864 1.00 0.00 O ATOM 422 CB HIS A 689 0.377 8.802 -5.232 1.00 0.00 C ATOM 423 CG HIS A 689 -0.809 8.853 -6.144 1.00 0.00 C ATOM 424 ND1 HIS A 689 -1.559 7.742 -6.468 1.00 0.00 N ATOM 425 CD2 HIS A 689 -1.377 9.892 -6.803 1.00 0.00 C ATOM 426 CE1 HIS A 689 -2.535 8.093 -7.285 1.00 0.00 C ATOM 427 NE2 HIS A 689 -2.447 9.393 -7.504 1.00 0.00 N ATOM 0 H HIS A 689 -0.838 7.742 -3.349 1.00 0.00 H new ATOM 0 HA HIS A 689 0.639 6.696 -5.564 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.194 9.451 -4.376 1.00 0.00 H new ATOM 0 HB3 HIS A 689 1.245 9.202 -5.756 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.049 10.921 -6.781 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.278 7.430 -7.703 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.073 9.938 -8.098 1.00 0.00 H new ATOM 436 N LYS A 690 2.279 7.784 -2.926 1.00 0.00 N ATOM 437 CA LYS A 690 3.586 7.795 -2.280 1.00 0.00 C ATOM 438 C LYS A 690 4.115 6.375 -2.115 1.00 0.00 C ATOM 439 O LYS A 690 5.291 6.106 -2.362 1.00 0.00 O ATOM 440 CB LYS A 690 3.497 8.483 -0.916 1.00 0.00 C ATOM 441 CG LYS A 690 3.146 9.958 -1.000 1.00 0.00 C ATOM 442 CD LYS A 690 4.278 10.767 -1.611 1.00 0.00 C ATOM 443 CE LYS A 690 3.752 11.895 -2.483 1.00 0.00 C ATOM 444 NZ LYS A 690 3.231 11.393 -3.785 1.00 0.00 N ATOM 0 H LYS A 690 1.517 8.128 -2.342 1.00 0.00 H new ATOM 0 HA LYS A 690 4.277 8.352 -2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 690 2.748 7.974 -0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 690 4.451 8.374 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 690 2.243 10.085 -1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 690 2.924 10.337 -0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 690 4.901 11.180 -0.817 1.00 0.00 H new ATOM 0 HD3 LYS A 690 4.914 10.112 -2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 690 2.959 12.423 -1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 690 4.549 12.616 -2.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 3.008 12.199 -4.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.951 10.796 -4.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 2.370 10.833 -3.622 1.00 0.00 H new ATOM 458 N ASP A 691 3.236 5.470 -1.700 1.00 0.00 N ATOM 459 CA ASP A 691 3.609 4.073 -1.505 1.00 0.00 C ATOM 460 C ASP A 691 3.499 3.290 -2.812 1.00 0.00 C ATOM 461 O ASP A 691 4.054 2.200 -2.940 1.00 0.00 O ATOM 462 CB ASP A 691 2.722 3.432 -0.437 1.00 0.00 C ATOM 463 CG ASP A 691 2.660 4.256 0.835 1.00 0.00 C ATOM 464 OD1 ASP A 691 3.729 4.687 1.316 1.00 0.00 O ATOM 465 OD2 ASP A 691 1.543 4.470 1.350 1.00 0.00 O ATOM 0 H ASP A 691 2.259 5.678 -1.492 1.00 0.00 H new ATOM 0 HA ASP A 691 4.647 4.044 -1.173 1.00 0.00 H new ATOM 0 HB2 ASP A 691 1.715 3.305 -0.834 1.00 0.00 H new ATOM 0 HB3 ASP A 691 3.101 2.437 -0.204 1.00 0.00 H new ATOM 470 N TRP A 692 2.769 3.848 -3.775 1.00 0.00 N ATOM 471 CA TRP A 692 2.568 3.205 -5.069 1.00 0.00 C ATOM 472 C TRP A 692 3.896 2.811 -5.716 1.00 0.00 C ATOM 473 O TRP A 692 4.034 1.697 -6.223 1.00 0.00 O ATOM 474 CB TRP A 692 1.769 4.143 -5.987 1.00 0.00 C ATOM 475 CG TRP A 692 2.075 4.007 -7.450 1.00 0.00 C ATOM 476 CD1 TRP A 692 2.374 5.020 -8.312 1.00 0.00 C ATOM 477 CD2 TRP A 692 2.111 2.799 -8.222 1.00 0.00 C ATOM 478 NE1 TRP A 692 2.595 4.524 -9.571 1.00 0.00 N ATOM 479 CE2 TRP A 692 2.439 3.161 -9.544 1.00 0.00 C ATOM 480 CE3 TRP A 692 1.899 1.450 -7.925 1.00 0.00 C ATOM 481 CZ2 TRP A 692 2.560 2.221 -10.565 1.00 0.00 C ATOM 482 CZ3 TRP A 692 2.020 0.519 -8.940 1.00 0.00 C ATOM 483 CH2 TRP A 692 2.347 0.908 -10.245 1.00 0.00 C ATOM 0 H TRP A 692 2.304 4.751 -3.681 1.00 0.00 H new ATOM 0 HA TRP A 692 2.004 2.285 -4.914 1.00 0.00 H new ATOM 0 HB2 TRP A 692 0.706 3.958 -5.834 1.00 0.00 H new ATOM 0 HB3 TRP A 692 1.960 5.173 -5.685 1.00 0.00 H new ATOM 0 HD1 TRP A 692 2.429 6.064 -8.042 1.00 0.00 H new ATOM 0 HE1 TRP A 692 2.836 5.078 -10.393 1.00 0.00 H new ATOM 0 HE3 TRP A 692 1.645 1.141 -6.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 2.813 2.518 -11.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 1.860 -0.527 -8.723 1.00 0.00 H new ATOM 0 HH2 TRP A 692 2.433 0.156 -11.015 1.00 0.00 H new ATOM 494 N GLU A 693 4.872 3.715 -5.707 1.00 0.00 N ATOM 495 CA GLU A 693 6.169 3.421 -6.308 1.00 0.00 C ATOM 496 C GLU A 693 6.773 2.160 -5.692 1.00 0.00 C ATOM 497 O GLU A 693 7.217 1.263 -6.403 1.00 0.00 O ATOM 498 CB GLU A 693 7.121 4.606 -6.127 1.00 0.00 C ATOM 499 CG GLU A 693 7.584 5.219 -7.438 1.00 0.00 C ATOM 500 CD GLU A 693 7.416 6.725 -7.470 1.00 0.00 C ATOM 501 OE1 GLU A 693 7.547 7.361 -6.403 1.00 0.00 O ATOM 502 OE2 GLU A 693 7.151 7.271 -8.564 1.00 0.00 O ATOM 0 H GLU A 693 4.792 4.645 -5.296 1.00 0.00 H new ATOM 0 HA GLU A 693 6.022 3.249 -7.374 1.00 0.00 H new ATOM 0 HB2 GLU A 693 6.625 5.373 -5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 693 7.993 4.278 -5.561 1.00 0.00 H new ATOM 0 HG2 GLU A 693 8.633 4.971 -7.600 1.00 0.00 H new ATOM 0 HG3 GLU A 693 7.021 4.777 -8.260 1.00 0.00 H new ATOM 509 N LYS A 694 6.753 2.092 -4.365 1.00 0.00 N ATOM 510 CA LYS A 694 7.263 0.929 -3.644 1.00 0.00 C ATOM 511 C LYS A 694 6.332 -0.265 -3.829 1.00 0.00 C ATOM 512 O LYS A 694 6.774 -1.412 -3.892 1.00 0.00 O ATOM 513 CB LYS A 694 7.416 1.251 -2.157 1.00 0.00 C ATOM 514 CG LYS A 694 8.520 2.251 -1.860 1.00 0.00 C ATOM 515 CD LYS A 694 8.301 2.944 -0.526 1.00 0.00 C ATOM 516 CE LYS A 694 9.443 3.892 -0.193 1.00 0.00 C ATOM 517 NZ LYS A 694 9.844 3.799 1.237 1.00 0.00 N ATOM 0 H LYS A 694 6.388 2.831 -3.764 1.00 0.00 H new ATOM 0 HA LYS A 694 8.241 0.674 -4.051 1.00 0.00 H new ATOM 0 HB2 LYS A 694 6.471 1.643 -1.780 1.00 0.00 H new ATOM 0 HB3 LYS A 694 7.618 0.328 -1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 694 9.483 1.740 -1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 694 8.561 2.995 -2.655 1.00 0.00 H new ATOM 0 HD2 LYS A 694 7.363 3.499 -0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 694 8.206 2.197 0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 694 10.301 3.663 -0.826 1.00 0.00 H new ATOM 0 HE3 LYS A 694 9.143 4.915 -0.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 10.625 4.461 1.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 9.033 4.042 1.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 10.155 2.829 1.448 1.00 0.00 H new ATOM 531 N HIS A 695 5.037 0.021 -3.885 1.00 0.00 N ATOM 532 CA HIS A 695 4.015 -1.009 -4.027 1.00 0.00 C ATOM 533 C HIS A 695 4.196 -1.838 -5.295 1.00 0.00 C ATOM 534 O HIS A 695 3.846 -3.017 -5.326 1.00 0.00 O ATOM 535 CB HIS A 695 2.628 -0.368 -4.023 1.00 0.00 C ATOM 536 CG HIS A 695 1.516 -1.346 -3.820 1.00 0.00 C ATOM 537 ND1 HIS A 695 1.619 -2.474 -3.035 1.00 0.00 N ATOM 538 CD2 HIS A 695 0.256 -1.351 -4.319 1.00 0.00 C ATOM 539 CE1 HIS A 695 0.444 -3.115 -3.081 1.00 0.00 C ATOM 540 NE2 HIS A 695 -0.418 -2.475 -3.848 1.00 0.00 N ATOM 0 H HIS A 695 4.666 0.970 -3.833 1.00 0.00 H new ATOM 0 HA HIS A 695 4.117 -1.685 -3.178 1.00 0.00 H new ATOM 0 HB2 HIS A 695 2.587 0.384 -3.235 1.00 0.00 H new ATOM 0 HB3 HIS A 695 2.475 0.152 -4.969 1.00 0.00 H new ATOM 0 HD1 HIS A 695 2.444 -2.768 -2.512 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -0.159 -0.602 -4.977 1.00 0.00 H new ATOM 0 HE1 HIS A 695 0.230 -4.036 -2.558 1.00 0.00 H new ATOM 548 N HIS A 696 4.733 -1.222 -6.344 1.00 0.00 N ATOM 549 CA HIS A 696 4.941 -1.919 -7.611 1.00 0.00 C ATOM 550 C HIS A 696 5.924 -3.086 -7.465 1.00 0.00 C ATOM 551 O HIS A 696 6.062 -3.901 -8.376 1.00 0.00 O ATOM 552 CB HIS A 696 5.428 -0.936 -8.685 1.00 0.00 C ATOM 553 CG HIS A 696 6.918 -0.768 -8.741 1.00 0.00 C ATOM 554 ND1 HIS A 696 7.732 -0.874 -7.633 1.00 0.00 N ATOM 555 CD2 HIS A 696 7.741 -0.500 -9.783 1.00 0.00 C ATOM 556 CE1 HIS A 696 8.988 -0.677 -7.989 1.00 0.00 C ATOM 557 NE2 HIS A 696 9.021 -0.450 -9.289 1.00 0.00 N ATOM 0 H HIS A 696 5.031 -0.247 -6.343 1.00 0.00 H new ATOM 0 HA HIS A 696 3.983 -2.337 -7.920 1.00 0.00 H new ATOM 0 HB2 HIS A 696 5.076 -1.277 -9.659 1.00 0.00 H new ATOM 0 HB3 HIS A 696 4.971 0.037 -8.504 1.00 0.00 H new ATOM 0 HD2 HIS A 696 7.445 -0.353 -10.811 1.00 0.00 H new ATOM 0 HE1 HIS A 696 9.843 -0.698 -7.329 1.00 0.00 H new ATOM 0 HE2 HIS A 696 9.861 -0.267 -9.838 1.00 0.00 H new ATOM 566 N HIS A 697 6.597 -3.169 -6.319 1.00 0.00 N ATOM 567 CA HIS A 697 7.550 -4.245 -6.074 1.00 0.00 C ATOM 568 C HIS A 697 6.831 -5.561 -5.797 1.00 0.00 C ATOM 569 O HIS A 697 7.327 -6.633 -6.146 1.00 0.00 O ATOM 570 CB HIS A 697 8.457 -3.892 -4.893 1.00 0.00 C ATOM 571 CG HIS A 697 9.674 -3.113 -5.284 1.00 0.00 C ATOM 572 ND1 HIS A 697 10.358 -3.325 -6.463 1.00 0.00 N ATOM 573 CD2 HIS A 697 10.332 -2.116 -4.644 1.00 0.00 C ATOM 574 CE1 HIS A 697 11.383 -2.494 -6.531 1.00 0.00 C ATOM 575 NE2 HIS A 697 11.389 -1.751 -5.440 1.00 0.00 N ATOM 0 H HIS A 697 6.500 -2.506 -5.550 1.00 0.00 H new ATOM 0 HA HIS A 697 8.158 -4.366 -6.971 1.00 0.00 H new ATOM 0 HB2 HIS A 697 7.885 -3.316 -4.166 1.00 0.00 H new ATOM 0 HB3 HIS A 697 8.768 -4.811 -4.397 1.00 0.00 H new ATOM 0 HD2 HIS A 697 10.073 -1.689 -3.687 1.00 0.00 H new ATOM 0 HE1 HIS A 697 12.095 -2.433 -7.341 1.00 0.00 H new ATOM 0 HE2 HIS A 697 12.070 -1.023 -5.223 1.00 0.00 H new ATOM 584 N ILE A 698 5.665 -5.479 -5.160 1.00 0.00 N ATOM 585 CA ILE A 698 4.891 -6.672 -4.831 1.00 0.00 C ATOM 586 C ILE A 698 3.521 -6.674 -5.509 1.00 0.00 C ATOM 587 O ILE A 698 2.738 -7.605 -5.327 1.00 0.00 O ATOM 588 CB ILE A 698 4.692 -6.806 -3.307 1.00 0.00 C ATOM 589 CG1 ILE A 698 3.913 -5.606 -2.760 1.00 0.00 C ATOM 590 CG2 ILE A 698 6.035 -6.936 -2.606 1.00 0.00 C ATOM 591 CD1 ILE A 698 2.467 -5.917 -2.447 1.00 0.00 C ATOM 0 H ILE A 698 5.237 -4.602 -4.863 1.00 0.00 H new ATOM 0 HA ILE A 698 5.467 -7.520 -5.202 1.00 0.00 H new ATOM 0 HB ILE A 698 4.113 -7.709 -3.112 1.00 0.00 H new ATOM 0 HG12 ILE A 698 4.403 -5.247 -1.855 1.00 0.00 H new ATOM 0 HG13 ILE A 698 3.953 -4.795 -3.487 1.00 0.00 H new ATOM 0 HG21 ILE A 698 5.877 -7.030 -1.532 1.00 0.00 H new ATOM 0 HG22 ILE A 698 6.554 -7.821 -2.975 1.00 0.00 H new ATOM 0 HG23 ILE A 698 6.638 -6.051 -2.808 1.00 0.00 H new ATOM 0 HD11 ILE A 698 1.977 -5.022 -2.064 1.00 0.00 H new ATOM 0 HD12 ILE A 698 1.961 -6.248 -3.354 1.00 0.00 H new ATOM 0 HD13 ILE A 698 2.419 -6.706 -1.697 1.00 0.00 H new ATOM 603 N CYS A 699 3.230 -5.633 -6.285 1.00 0.00 N ATOM 604 CA CYS A 699 1.947 -5.536 -6.975 1.00 0.00 C ATOM 605 C CYS A 699 2.100 -5.850 -8.459 1.00 0.00 C ATOM 606 O CYS A 699 3.199 -5.782 -9.009 1.00 0.00 O ATOM 607 CB CYS A 699 1.351 -4.138 -6.797 1.00 0.00 C ATOM 608 SG CYS A 699 -0.434 -4.055 -7.073 1.00 0.00 S ATOM 0 H CYS A 699 3.861 -4.849 -6.451 1.00 0.00 H new ATOM 0 HA CYS A 699 1.272 -6.270 -6.535 1.00 0.00 H new ATOM 0 HB2 CYS A 699 1.568 -3.788 -5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 699 1.846 -3.453 -7.485 1.00 0.00 H new ATOM 0 HG CYS A 699 -1.057 -4.319 -5.963 1.00 0.00 H new