USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 321 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 674 CYS SG : rot 140:sc= 1.2 USER MOD Set 1.2: A 677 CYS SG : rot -54:sc= 1.07 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -6.84! C(o=-4.2!,f=-6!) USER MOD Set 1.4: A 699 CYS SG : rot 112:sc= 0.354 USER MOD Set 2.1: A 696 HIS : no HD1:sc= -10! C(o=-16!,f=-12!) USER MOD Set 2.2: A 697 HIS : no HD1:sc= -5.77! C(o=-16!,f=-13!) USER MOD Set 3.1: A 689 HIS : no HE2:sc= -1.13 X(o=-1.2,f=-1.4) USER MOD Set 3.2: B1104 ASN : amide:sc= -0.0612 X(o=-1.2,f=-1.5) USER MOD Set 4.1: A 663 CYS SG : rot -12:sc= -0.705 USER MOD Set 4.2: A 665 ASN : amide:sc= -3.26 X(o=-0.68,f=-1!) USER MOD Set 4.3: A 666 CYS SG : rot 86:sc= 0.413 USER MOD Set 4.4: A 683 CYS SG : rot -17:sc= 1.31 USER MOD Set 4.5: A 687 CYS SG : rot 2:sc= 1.56 USER MOD Set 4.6: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 662 SER OG : rot -11:sc= 0.614 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 82:sc= -1.44 USER MOD Single : A 675 SER OG : rot -90:sc= 0.935 USER MOD Single : A 678 ASN : amide:sc= -0.739 X(o=-0.74,f=-0.65) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.0516 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.331 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : A 688 GLN : amide:sc= -1.15 X(o=-1.2,f=-0.67) USER MOD Single : A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B1110 SER OG : rot 180:sc= 0.0693 USER MOD Single : B1111 SER OG : rot 19:sc= 1.45 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -8.725 3.195 8.662 1.00 0.00 N ATOM 46 CA ASN B1104 -7.503 2.591 9.182 1.00 0.00 C ATOM 47 C ASN B1104 -7.186 1.287 8.448 1.00 0.00 C ATOM 48 O ASN B1104 -7.938 0.318 8.540 1.00 0.00 O ATOM 49 CB ASN B1104 -7.644 2.325 10.682 1.00 0.00 C ATOM 50 CG ASN B1104 -6.907 3.349 11.523 1.00 0.00 C ATOM 51 OD1 ASN B1104 -5.750 3.673 11.254 1.00 0.00 O ATOM 52 ND2 ASN B1104 -7.575 3.866 12.547 1.00 0.00 N ATOM 0 HA ASN B1104 -6.681 3.288 9.018 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -8.700 2.330 10.951 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.262 1.330 10.909 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -7.131 4.561 13.147 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -8.533 3.569 12.734 1.00 0.00 H new ATOM 59 N PRO B1105 -6.063 1.244 7.706 1.00 0.00 N ATOM 60 CA PRO B1105 -5.659 0.048 6.960 1.00 0.00 C ATOM 61 C PRO B1105 -5.281 -1.112 7.875 1.00 0.00 C ATOM 62 O PRO B1105 -4.982 -0.914 9.052 1.00 0.00 O ATOM 63 CB PRO B1105 -4.436 0.509 6.164 1.00 0.00 C ATOM 64 CG PRO B1105 -3.910 1.685 6.912 1.00 0.00 C ATOM 65 CD PRO B1105 -5.104 2.352 7.534 1.00 0.00 C ATOM 0 HA PRO B1105 -6.473 -0.328 6.339 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.689 -0.282 6.095 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.708 0.780 5.144 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.196 1.374 7.675 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.386 2.369 6.244 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -4.853 2.818 8.487 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.506 3.136 6.892 1.00 0.00 H new ATOM 73 N PRO B1106 -5.281 -2.344 7.338 1.00 0.00 N ATOM 74 CA PRO B1106 -4.929 -3.541 8.107 1.00 0.00 C ATOM 75 C PRO B1106 -3.556 -3.413 8.761 1.00 0.00 C ATOM 76 O PRO B1106 -2.761 -2.552 8.386 1.00 0.00 O ATOM 77 CB PRO B1106 -4.922 -4.655 7.056 1.00 0.00 C ATOM 78 CG PRO B1106 -5.804 -4.154 5.965 1.00 0.00 C ATOM 79 CD PRO B1106 -5.618 -2.665 5.939 1.00 0.00 C ATOM 0 HA PRO B1106 -5.624 -3.722 8.926 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -3.913 -4.849 6.692 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -5.297 -5.591 7.469 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -5.532 -4.599 5.008 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -6.845 -4.415 6.154 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.822 -2.370 5.255 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.523 -2.152 5.615 1.00 0.00 H new ATOM 87 N PRO B1107 -3.258 -4.267 9.754 1.00 0.00 N ATOM 88 CA PRO B1107 -1.973 -4.236 10.458 1.00 0.00 C ATOM 89 C PRO B1107 -0.822 -4.742 9.596 1.00 0.00 C ATOM 90 O PRO B1107 -1.037 -5.375 8.562 1.00 0.00 O ATOM 91 CB PRO B1107 -2.200 -5.165 11.650 1.00 0.00 C ATOM 92 CG PRO B1107 -3.257 -6.111 11.195 1.00 0.00 C ATOM 93 CD PRO B1107 -4.148 -5.325 10.271 1.00 0.00 C ATOM 0 HA PRO B1107 -1.688 -3.222 10.738 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.286 -5.693 11.921 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.519 -4.608 12.531 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -2.820 -6.967 10.681 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -3.821 -6.502 12.042 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.542 -5.947 9.467 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.005 -4.907 10.799 1.00 0.00 H new ATOM 101 N LEU B1108 0.400 -4.458 10.031 1.00 0.00 N ATOM 102 CA LEU B1108 1.588 -4.884 9.300 1.00 0.00 C ATOM 103 C LEU B1108 2.199 -6.133 9.928 1.00 0.00 C ATOM 104 O LEU B1108 2.123 -6.331 11.141 1.00 0.00 O ATOM 105 CB LEU B1108 2.623 -3.758 9.267 1.00 0.00 C ATOM 106 CG LEU B1108 2.070 -2.380 8.903 1.00 0.00 C ATOM 107 CD1 LEU B1108 3.064 -1.291 9.274 1.00 0.00 C ATOM 108 CD2 LEU B1108 1.735 -2.316 7.420 1.00 0.00 C ATOM 0 H LEU B1108 0.594 -3.935 10.885 1.00 0.00 H new ATOM 0 HA LEU B1108 1.288 -5.124 8.280 1.00 0.00 H new ATOM 0 HB2 LEU B1108 3.099 -3.694 10.245 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.401 -4.021 8.550 1.00 0.00 H new ATOM 0 HG LEU B1108 1.154 -2.215 9.470 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.653 -0.317 9.008 1.00 0.00 H new ATOM 0 HD12 LEU B1108 3.255 -1.323 10.347 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.997 -1.451 8.734 1.00 0.00 H new ATOM 0 HD21 LEU B1108 1.343 -1.328 7.178 1.00 0.00 H new ATOM 0 HD22 LEU B1108 2.636 -2.502 6.835 1.00 0.00 H new ATOM 0 HD23 LEU B1108 0.986 -3.072 7.183 1.00 0.00 H new ATOM 120 N ILE B1109 2.809 -6.969 9.095 1.00 0.00 N ATOM 121 CA ILE B1109 3.441 -8.197 9.565 1.00 0.00 C ATOM 122 C ILE B1109 4.946 -8.156 9.325 1.00 0.00 C ATOM 123 O ILE B1109 5.397 -7.977 8.194 1.00 0.00 O ATOM 124 CB ILE B1109 2.850 -9.451 8.881 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.336 -9.119 7.481 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.731 -10.036 9.727 1.00 0.00 C ATOM 127 CD1 ILE B1109 2.245 -10.323 6.569 1.00 0.00 C ATOM 0 H ILE B1109 2.879 -6.818 8.089 1.00 0.00 H new ATOM 0 HA ILE B1109 3.242 -8.264 10.635 1.00 0.00 H new ATOM 0 HB ILE B1109 3.644 -10.191 8.786 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.350 -8.661 7.564 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.995 -8.379 7.027 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.324 -10.918 9.233 1.00 0.00 H new ATOM 0 HG22 ILE B1109 2.123 -10.316 10.705 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.942 -9.294 9.851 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.873 -10.013 5.593 1.00 0.00 H new ATOM 0 HD12 ILE B1109 3.233 -10.769 6.456 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.563 -11.056 7.001 1.00 0.00 H new ATOM 139 N SER B1110 5.718 -8.322 10.393 1.00 0.00 N ATOM 140 CA SER B1110 7.173 -8.301 10.291 1.00 0.00 C ATOM 141 C SER B1110 7.711 -9.664 9.872 1.00 0.00 C ATOM 142 O SER B1110 7.347 -10.690 10.448 1.00 0.00 O ATOM 143 CB SER B1110 7.794 -7.883 11.626 1.00 0.00 C ATOM 144 OG SER B1110 6.956 -8.236 12.712 1.00 0.00 O ATOM 0 H SER B1110 5.362 -8.472 11.337 1.00 0.00 H new ATOM 0 HA SER B1110 7.446 -7.573 9.527 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.767 -8.361 11.743 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.965 -6.806 11.630 1.00 0.00 H new ATOM 0 HG SER B1110 7.376 -7.960 13.553 1.00 0.00 H new ATOM 150 N SER B1111 8.577 -9.668 8.865 1.00 0.00 N ATOM 151 CA SER B1111 9.166 -10.906 8.368 1.00 0.00 C ATOM 152 C SER B1111 10.689 -10.840 8.406 1.00 0.00 C ATOM 153 O SER B1111 11.303 -10.048 7.692 1.00 0.00 O ATOM 154 CB SER B1111 8.691 -11.184 6.940 1.00 0.00 C ATOM 155 OG SER B1111 9.258 -10.262 6.025 1.00 0.00 O ATOM 0 H SER B1111 8.887 -8.828 8.377 1.00 0.00 H new ATOM 0 HA SER B1111 8.841 -11.719 9.017 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.964 -12.200 6.654 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.604 -11.122 6.897 1.00 0.00 H new ATOM 0 HG SER B1111 10.043 -9.839 6.431 1.00 0.00 H new ATOM 243 N SER A 662 11.703 -3.490 0.116 1.00 0.00 N ATOM 244 CA SER A 662 11.710 -2.052 -0.123 1.00 0.00 C ATOM 245 C SER A 662 10.387 -1.422 0.300 1.00 0.00 C ATOM 246 O SER A 662 9.315 -1.913 -0.053 1.00 0.00 O ATOM 247 CB SER A 662 11.982 -1.760 -1.598 1.00 0.00 C ATOM 248 OG SER A 662 11.587 -2.847 -2.417 1.00 0.00 O ATOM 0 HA SER A 662 12.506 -1.613 0.478 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.444 -0.861 -1.899 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.044 -1.560 -1.742 1.00 0.00 H new ATOM 0 HG SER A 662 11.388 -3.625 -1.855 1.00 0.00 H new ATOM 254 N CYS A 663 10.471 -0.336 1.058 1.00 0.00 N ATOM 255 CA CYS A 663 9.283 0.362 1.533 1.00 0.00 C ATOM 256 C CYS A 663 8.531 1.011 0.374 1.00 0.00 C ATOM 257 O CYS A 663 9.109 1.762 -0.411 1.00 0.00 O ATOM 258 CB CYS A 663 9.676 1.423 2.559 1.00 0.00 C ATOM 259 SG CYS A 663 8.310 2.008 3.584 1.00 0.00 S ATOM 0 H CYS A 663 11.352 0.081 1.358 1.00 0.00 H new ATOM 0 HA CYS A 663 8.623 -0.367 2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.452 1.015 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.112 2.274 2.036 1.00 0.00 H new ATOM 0 HG CYS A 663 7.183 1.602 3.079 1.00 0.00 H new ATOM 264 N TRP A 664 7.240 0.711 0.274 1.00 0.00 N ATOM 265 CA TRP A 664 6.407 1.261 -0.790 1.00 0.00 C ATOM 266 C TRP A 664 6.291 2.783 -0.687 1.00 0.00 C ATOM 267 O TRP A 664 5.947 3.456 -1.658 1.00 0.00 O ATOM 268 CB TRP A 664 5.009 0.635 -0.749 1.00 0.00 C ATOM 269 CG TRP A 664 4.974 -0.784 -1.234 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.966 -1.713 -1.121 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.888 -1.434 -1.910 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.567 -2.901 -1.684 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.297 -2.755 -2.176 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.612 -1.029 -2.316 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.474 -3.672 -2.827 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.799 -1.941 -2.964 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.232 -3.248 -3.212 1.00 0.00 C ATOM 0 H TRP A 664 6.748 0.090 0.917 1.00 0.00 H new ATOM 0 HA TRP A 664 6.887 1.020 -1.738 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.634 0.670 0.274 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.333 1.235 -1.358 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.926 -1.540 -0.657 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.126 -3.753 -1.728 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.268 -0.023 -2.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.805 -4.682 -3.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.813 -1.639 -3.284 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.572 -3.937 -3.718 1.00 0.00 H new ATOM 288 N ASN A 665 6.572 3.315 0.502 1.00 0.00 N ATOM 289 CA ASN A 665 6.491 4.755 0.741 1.00 0.00 C ATOM 290 C ASN A 665 7.879 5.399 0.753 1.00 0.00 C ATOM 291 O ASN A 665 8.190 6.242 -0.087 1.00 0.00 O ATOM 292 CB ASN A 665 5.776 5.020 2.074 1.00 0.00 C ATOM 293 CG ASN A 665 6.102 6.383 2.662 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.922 7.413 2.012 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.591 6.392 3.896 1.00 0.00 N ATOM 0 H ASN A 665 6.858 2.770 1.315 1.00 0.00 H new ATOM 0 HA ASN A 665 5.923 5.203 -0.074 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.699 4.943 1.924 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.054 4.246 2.789 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.834 7.277 4.342 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.724 5.514 4.398 1.00 0.00 H new ATOM 302 N CYS A 666 8.700 5.005 1.721 1.00 0.00 N ATOM 303 CA CYS A 666 10.047 5.550 1.857 1.00 0.00 C ATOM 304 C CYS A 666 10.849 5.394 0.567 1.00 0.00 C ATOM 305 O CYS A 666 11.288 6.384 -0.020 1.00 0.00 O ATOM 306 CB CYS A 666 10.784 4.877 3.016 1.00 0.00 C ATOM 307 SG CYS A 666 10.154 5.325 4.650 1.00 0.00 S ATOM 0 H CYS A 666 8.456 4.308 2.425 1.00 0.00 H new ATOM 0 HA CYS A 666 9.949 6.615 2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.717 3.796 2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.841 5.139 2.961 1.00 0.00 H new ATOM 0 HG CYS A 666 9.155 4.552 4.957 1.00 0.00 H new ATOM 312 N GLY A 667 11.045 4.153 0.130 1.00 0.00 N ATOM 313 CA GLY A 667 11.800 3.911 -1.085 1.00 0.00 C ATOM 314 C GLY A 667 13.224 3.476 -0.803 1.00 0.00 C ATOM 315 O GLY A 667 14.111 3.649 -1.639 1.00 0.00 O ATOM 0 H GLY A 667 10.696 3.314 0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.298 3.143 -1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.813 4.819 -1.688 1.00 0.00 H new ATOM 319 N ARG A 668 13.445 2.911 0.381 1.00 0.00 N ATOM 320 CA ARG A 668 14.770 2.450 0.774 1.00 0.00 C ATOM 321 C ARG A 668 14.733 0.984 1.193 1.00 0.00 C ATOM 322 O ARG A 668 15.387 0.137 0.584 1.00 0.00 O ATOM 323 CB ARG A 668 15.312 3.306 1.920 1.00 0.00 C ATOM 324 CG ARG A 668 15.984 4.589 1.456 1.00 0.00 C ATOM 325 CD ARG A 668 16.946 5.125 2.503 1.00 0.00 C ATOM 326 NE ARG A 668 18.266 4.507 2.400 1.00 0.00 N ATOM 327 CZ ARG A 668 19.180 4.856 1.496 1.00 0.00 C ATOM 328 NH1 ARG A 668 18.920 5.816 0.617 1.00 0.00 N ATOM 329 NH2 ARG A 668 20.355 4.245 1.472 1.00 0.00 N ATOM 0 H ARG A 668 12.722 2.762 1.084 1.00 0.00 H new ATOM 0 HA ARG A 668 15.431 2.547 -0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.493 3.558 2.593 1.00 0.00 H new ATOM 0 HB3 ARG A 668 16.028 2.718 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 668 16.523 4.403 0.527 1.00 0.00 H new ATOM 0 HG3 ARG A 668 15.225 5.341 1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.041 6.205 2.389 1.00 0.00 H new ATOM 0 HD3 ARG A 668 16.537 4.944 3.497 1.00 0.00 H new ATOM 0 HE ARG A 668 18.501 3.765 3.059 1.00 0.00 H new ATOM 0 HH11 ARG A 668 18.017 6.290 0.632 1.00 0.00 H new ATOM 0 HH12 ARG A 668 19.623 6.080 -0.073 1.00 0.00 H new ATOM 0 HH21 ARG A 668 20.560 3.507 2.146 1.00 0.00 H new ATOM 0 HH22 ARG A 668 21.055 4.512 0.780 1.00 0.00 H new ATOM 343 N LYS A 669 13.964 0.691 2.237 1.00 0.00 N ATOM 344 CA LYS A 669 13.843 -0.675 2.734 1.00 0.00 C ATOM 345 C LYS A 669 12.626 -0.821 3.646 1.00 0.00 C ATOM 346 O LYS A 669 12.196 0.139 4.285 1.00 0.00 O ATOM 347 CB LYS A 669 15.119 -1.084 3.478 1.00 0.00 C ATOM 348 CG LYS A 669 15.233 -0.494 4.876 1.00 0.00 C ATOM 349 CD LYS A 669 14.570 -1.389 5.910 1.00 0.00 C ATOM 350 CE LYS A 669 13.826 -0.576 6.957 1.00 0.00 C ATOM 351 NZ LYS A 669 14.757 0.208 7.815 1.00 0.00 N ATOM 0 H LYS A 669 13.417 1.379 2.754 1.00 0.00 H new ATOM 0 HA LYS A 669 13.706 -1.337 1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.154 -2.171 3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.985 -0.775 2.892 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.284 -0.358 5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.770 0.492 4.895 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.876 -2.067 5.414 1.00 0.00 H new ATOM 0 HD3 LYS A 669 15.326 -2.006 6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 669 13.130 0.102 6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 669 13.232 -1.244 7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 14.211 0.749 8.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 15.405 -0.440 8.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 15.306 0.864 7.223 1.00 0.00 H new ATOM 365 N ALA A 670 12.079 -2.031 3.702 1.00 0.00 N ATOM 366 CA ALA A 670 10.914 -2.310 4.535 1.00 0.00 C ATOM 367 C ALA A 670 11.008 -3.695 5.168 1.00 0.00 C ATOM 368 O ALA A 670 11.506 -4.637 4.551 1.00 0.00 O ATOM 369 CB ALA A 670 9.638 -2.183 3.715 1.00 0.00 C ATOM 0 H ALA A 670 12.425 -2.836 3.179 1.00 0.00 H new ATOM 0 HA ALA A 670 10.889 -1.576 5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.776 -2.394 4.348 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.559 -1.170 3.320 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.664 -2.894 2.889 1.00 0.00 H new ATOM 375 N SER A 671 10.532 -3.812 6.406 1.00 0.00 N ATOM 376 CA SER A 671 10.568 -5.081 7.128 1.00 0.00 C ATOM 377 C SER A 671 9.165 -5.552 7.511 1.00 0.00 C ATOM 378 O SER A 671 9.000 -6.650 8.044 1.00 0.00 O ATOM 379 CB SER A 671 11.431 -4.948 8.383 1.00 0.00 C ATOM 380 OG SER A 671 12.681 -4.349 8.084 1.00 0.00 O ATOM 0 H SER A 671 10.116 -3.042 6.930 1.00 0.00 H new ATOM 0 HA SER A 671 11.003 -5.827 6.463 1.00 0.00 H new ATOM 0 HB2 SER A 671 10.906 -4.349 9.127 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.592 -5.932 8.823 1.00 0.00 H new ATOM 0 HG SER A 671 13.212 -4.274 8.904 1.00 0.00 H new ATOM 386 N GLU A 672 8.158 -4.726 7.239 1.00 0.00 N ATOM 387 CA GLU A 672 6.779 -5.079 7.560 1.00 0.00 C ATOM 388 C GLU A 672 5.990 -5.354 6.284 1.00 0.00 C ATOM 389 O GLU A 672 6.361 -4.897 5.203 1.00 0.00 O ATOM 390 CB GLU A 672 6.099 -3.964 8.366 1.00 0.00 C ATOM 391 CG GLU A 672 7.034 -3.228 9.317 1.00 0.00 C ATOM 392 CD GLU A 672 7.196 -3.945 10.644 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.206 -4.024 11.401 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.314 -4.425 10.925 1.00 0.00 O ATOM 0 H GLU A 672 8.270 -3.812 6.799 1.00 0.00 H new ATOM 0 HA GLU A 672 6.797 -5.983 8.169 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.662 -3.245 7.674 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.278 -4.394 8.940 1.00 0.00 H new ATOM 0 HG2 GLU A 672 8.011 -3.116 8.847 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.649 -2.224 9.495 1.00 0.00 H new ATOM 401 N THR A 673 4.912 -6.119 6.417 1.00 0.00 N ATOM 402 CA THR A 673 4.084 -6.475 5.270 1.00 0.00 C ATOM 403 C THR A 673 2.599 -6.272 5.567 1.00 0.00 C ATOM 404 O THR A 673 2.122 -6.576 6.656 1.00 0.00 O ATOM 405 CB THR A 673 4.351 -7.930 4.861 1.00 0.00 C ATOM 406 OG1 THR A 673 5.674 -8.074 4.376 1.00 0.00 O ATOM 407 CG2 THR A 673 3.414 -8.440 3.784 1.00 0.00 C ATOM 0 H THR A 673 4.591 -6.504 7.306 1.00 0.00 H new ATOM 0 HA THR A 673 4.350 -5.815 4.444 1.00 0.00 H new ATOM 0 HB THR A 673 4.188 -8.516 5.765 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.291 -8.165 5.132 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.662 -9.474 3.546 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.386 -8.386 4.141 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.520 -7.826 2.889 1.00 0.00 H new ATOM 415 N CYS A 674 1.874 -5.754 4.584 1.00 0.00 N ATOM 416 CA CYS A 674 0.445 -5.519 4.738 1.00 0.00 C ATOM 417 C CYS A 674 -0.300 -6.849 4.840 1.00 0.00 C ATOM 418 O CYS A 674 -0.463 -7.558 3.848 1.00 0.00 O ATOM 419 CB CYS A 674 -0.080 -4.706 3.553 1.00 0.00 C ATOM 420 SG CYS A 674 -1.867 -4.430 3.568 1.00 0.00 S ATOM 0 H CYS A 674 2.251 -5.489 3.674 1.00 0.00 H new ATOM 0 HA CYS A 674 0.275 -4.955 5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.424 -3.740 3.539 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.188 -5.219 2.629 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.122 -3.216 3.180 1.00 0.00 H new ATOM 425 N SER A 675 -0.737 -7.185 6.051 1.00 0.00 N ATOM 426 CA SER A 675 -1.452 -8.436 6.293 1.00 0.00 C ATOM 427 C SER A 675 -2.818 -8.464 5.603 1.00 0.00 C ATOM 428 O SER A 675 -3.471 -9.506 5.557 1.00 0.00 O ATOM 429 CB SER A 675 -1.628 -8.661 7.795 1.00 0.00 C ATOM 430 OG SER A 675 -2.248 -7.545 8.410 1.00 0.00 O ATOM 0 H SER A 675 -0.608 -6.607 6.882 1.00 0.00 H new ATOM 0 HA SER A 675 -0.850 -9.239 5.868 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.230 -9.554 7.964 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.656 -8.840 8.255 1.00 0.00 H new ATOM 0 HG SER A 675 -1.562 -6.910 8.704 1.00 0.00 H new ATOM 436 N GLY A 676 -3.245 -7.324 5.066 1.00 0.00 N ATOM 437 CA GLY A 676 -4.529 -7.264 4.391 1.00 0.00 C ATOM 438 C GLY A 676 -4.479 -7.866 3.002 1.00 0.00 C ATOM 439 O GLY A 676 -5.331 -8.676 2.639 1.00 0.00 O ATOM 0 H GLY A 676 -2.727 -6.445 5.086 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.274 -7.791 4.986 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.852 -6.225 4.323 1.00 0.00 H new ATOM 443 N CYS A 677 -3.473 -7.480 2.225 1.00 0.00 N ATOM 444 CA CYS A 677 -3.313 -7.997 0.872 1.00 0.00 C ATOM 445 C CYS A 677 -2.086 -8.904 0.772 1.00 0.00 C ATOM 446 O CYS A 677 -1.912 -9.621 -0.215 1.00 0.00 O ATOM 447 CB CYS A 677 -3.197 -6.846 -0.129 1.00 0.00 C ATOM 448 SG CYS A 677 -1.825 -5.719 0.200 1.00 0.00 S ATOM 0 H CYS A 677 -2.757 -6.811 2.509 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.197 -8.588 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.081 -7.260 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.128 -6.279 -0.124 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.899 -5.291 1.425 1.00 0.00 H new ATOM 453 N ASN A 678 -1.234 -8.867 1.798 1.00 0.00 N ATOM 454 CA ASN A 678 -0.022 -9.681 1.824 1.00 0.00 C ATOM 455 C ASN A 678 0.892 -9.344 0.649 1.00 0.00 C ATOM 456 O ASN A 678 1.694 -10.172 0.218 1.00 0.00 O ATOM 457 CB ASN A 678 -0.381 -11.167 1.798 1.00 0.00 C ATOM 458 CG ASN A 678 0.829 -12.057 2.008 1.00 0.00 C ATOM 459 OD1 ASN A 678 1.450 -12.040 3.070 1.00 0.00 O ATOM 460 ND2 ASN A 678 1.169 -12.842 0.992 1.00 0.00 N ATOM 0 H ASN A 678 -1.363 -8.280 2.622 1.00 0.00 H new ATOM 0 HA ASN A 678 0.513 -9.459 2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.119 -11.373 2.573 1.00 0.00 H new ATOM 0 HB3 ASN A 678 -0.846 -11.409 0.842 1.00 0.00 H new ATOM 0 HD21 ASN A 678 1.974 -13.463 1.075 1.00 0.00 H new ATOM 0 HD22 ASN A 678 0.625 -12.824 0.129 1.00 0.00 H new ATOM 467 N THR A 679 0.756 -8.130 0.124 1.00 0.00 N ATOM 468 CA THR A 679 1.561 -7.698 -1.014 1.00 0.00 C ATOM 469 C THR A 679 2.355 -6.432 -0.703 1.00 0.00 C ATOM 470 O THR A 679 3.494 -6.276 -1.146 1.00 0.00 O ATOM 471 CB THR A 679 0.659 -7.458 -2.227 1.00 0.00 C ATOM 472 OG1 THR A 679 0.036 -8.663 -2.635 1.00 0.00 O ATOM 473 CG2 THR A 679 1.393 -6.893 -3.426 1.00 0.00 C ATOM 0 H THR A 679 0.098 -7.430 0.467 1.00 0.00 H new ATOM 0 HA THR A 679 2.275 -8.492 -1.234 1.00 0.00 H new ATOM 0 HB THR A 679 -0.075 -6.724 -1.895 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.547 -8.989 -1.918 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.691 -6.749 -4.247 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.842 -5.936 -3.160 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.175 -7.587 -3.734 1.00 0.00 H new ATOM 481 N ALA A 680 1.742 -5.529 0.050 1.00 0.00 N ATOM 482 CA ALA A 680 2.382 -4.269 0.411 1.00 0.00 C ATOM 483 C ALA A 680 3.469 -4.467 1.461 1.00 0.00 C ATOM 484 O ALA A 680 3.447 -5.434 2.224 1.00 0.00 O ATOM 485 CB ALA A 680 1.341 -3.279 0.910 1.00 0.00 C ATOM 0 H ALA A 680 0.800 -5.645 0.424 1.00 0.00 H new ATOM 0 HA ALA A 680 2.859 -3.870 -0.484 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.829 -2.342 1.177 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.608 -3.096 0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.839 -3.689 1.786 1.00 0.00 H new ATOM 491 N ARG A 681 4.413 -3.533 1.496 1.00 0.00 N ATOM 492 CA ARG A 681 5.511 -3.581 2.452 1.00 0.00 C ATOM 493 C ARG A 681 5.785 -2.192 3.019 1.00 0.00 C ATOM 494 O ARG A 681 5.711 -1.195 2.301 1.00 0.00 O ATOM 495 CB ARG A 681 6.772 -4.127 1.781 1.00 0.00 C ATOM 496 CG ARG A 681 6.686 -5.603 1.431 1.00 0.00 C ATOM 497 CD ARG A 681 7.149 -6.476 2.586 1.00 0.00 C ATOM 498 NE ARG A 681 8.570 -6.298 2.871 1.00 0.00 N ATOM 499 CZ ARG A 681 9.306 -7.177 3.550 1.00 0.00 C ATOM 500 NH1 ARG A 681 8.759 -8.294 4.013 1.00 0.00 N ATOM 501 NH2 ARG A 681 10.592 -6.936 3.765 1.00 0.00 N ATOM 0 H ARG A 681 4.439 -2.729 0.869 1.00 0.00 H new ATOM 0 HA ARG A 681 5.228 -4.244 3.269 1.00 0.00 H new ATOM 0 HB2 ARG A 681 6.965 -3.558 0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.623 -3.968 2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.659 -5.857 1.170 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.298 -5.806 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.568 -6.237 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.955 -7.522 2.350 1.00 0.00 H new ATOM 0 HE ARG A 681 9.026 -5.451 2.530 1.00 0.00 H new ATOM 0 HH11 ARG A 681 7.770 -8.483 3.850 1.00 0.00 H new ATOM 0 HH12 ARG A 681 9.327 -8.963 4.532 1.00 0.00 H new ATOM 0 HH21 ARG A 681 11.016 -6.079 3.411 1.00 0.00 H new ATOM 0 HH22 ARG A 681 11.157 -7.608 4.285 1.00 0.00 H new ATOM 515 N TYR A 682 6.103 -2.129 4.308 1.00 0.00 N ATOM 516 CA TYR A 682 6.388 -0.856 4.963 1.00 0.00 C ATOM 517 C TYR A 682 7.339 -1.057 6.137 1.00 0.00 C ATOM 518 O TYR A 682 7.305 -2.090 6.803 1.00 0.00 O ATOM 519 CB TYR A 682 5.091 -0.205 5.445 1.00 0.00 C ATOM 520 CG TYR A 682 4.192 0.258 4.322 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.431 1.456 3.661 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.101 -0.504 3.921 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.611 1.882 2.634 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.276 -0.086 2.894 1.00 0.00 C ATOM 525 CZ TYR A 682 2.535 1.107 2.255 1.00 0.00 C ATOM 526 OH TYR A 682 1.716 1.528 1.232 1.00 0.00 O ATOM 0 H TYR A 682 6.170 -2.943 4.919 1.00 0.00 H new ATOM 0 HA TYR A 682 6.866 -0.197 4.238 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.546 -0.916 6.065 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.336 0.648 6.078 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.273 2.065 3.955 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.894 -1.439 4.421 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.811 2.816 2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.433 -0.691 2.594 1.00 0.00 H new ATOM 0 HH TYR A 682 1.006 0.868 1.088 1.00 0.00 H new ATOM 536 N CYS A 683 8.190 -0.069 6.386 1.00 0.00 N ATOM 537 CA CYS A 683 9.145 -0.152 7.482 1.00 0.00 C ATOM 538 C CYS A 683 8.578 0.468 8.759 1.00 0.00 C ATOM 539 O CYS A 683 9.058 0.183 9.857 1.00 0.00 O ATOM 540 CB CYS A 683 10.466 0.525 7.100 1.00 0.00 C ATOM 541 SG CYS A 683 10.383 2.325 6.980 1.00 0.00 S ATOM 0 H CYS A 683 8.238 0.795 5.846 1.00 0.00 H new ATOM 0 HA CYS A 683 9.337 -1.207 7.676 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.222 0.258 7.838 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.800 0.125 6.142 1.00 0.00 H new ATOM 0 HG CYS A 683 9.140 2.698 6.899 1.00 0.00 H new ATOM 546 N GLY A 684 7.557 1.316 8.620 1.00 0.00 N ATOM 547 CA GLY A 684 6.966 1.944 9.788 1.00 0.00 C ATOM 548 C GLY A 684 5.492 2.254 9.609 1.00 0.00 C ATOM 549 O GLY A 684 5.030 2.497 8.493 1.00 0.00 O ATOM 0 H GLY A 684 7.134 1.575 7.729 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.092 1.289 10.650 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.502 2.867 10.008 1.00 0.00 H new ATOM 553 N SER A 685 4.752 2.240 10.715 1.00 0.00 N ATOM 554 CA SER A 685 3.316 2.516 10.693 1.00 0.00 C ATOM 555 C SER A 685 2.998 3.767 9.880 1.00 0.00 C ATOM 556 O SER A 685 1.989 3.819 9.176 1.00 0.00 O ATOM 557 CB SER A 685 2.787 2.675 12.120 1.00 0.00 C ATOM 558 OG SER A 685 3.183 3.917 12.675 1.00 0.00 O ATOM 0 H SER A 685 5.125 2.039 11.643 1.00 0.00 H new ATOM 0 HA SER A 685 2.823 1.669 10.215 1.00 0.00 H new ATOM 0 HB2 SER A 685 1.699 2.604 12.118 1.00 0.00 H new ATOM 0 HB3 SER A 685 3.158 1.860 12.742 1.00 0.00 H new ATOM 0 HG SER A 685 2.831 3.995 13.586 1.00 0.00 H new ATOM 564 N PHE A 686 3.858 4.774 9.976 1.00 0.00 N ATOM 565 CA PHE A 686 3.651 6.015 9.239 1.00 0.00 C ATOM 566 C PHE A 686 3.765 5.771 7.738 1.00 0.00 C ATOM 567 O PHE A 686 3.063 6.395 6.943 1.00 0.00 O ATOM 568 CB PHE A 686 4.652 7.083 9.685 1.00 0.00 C ATOM 569 CG PHE A 686 6.085 6.743 9.386 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.807 5.916 10.232 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.712 7.257 8.262 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.126 5.607 9.962 1.00 0.00 C ATOM 573 CE2 PHE A 686 8.031 6.953 7.987 1.00 0.00 C ATOM 574 CZ PHE A 686 8.739 6.126 8.837 1.00 0.00 C ATOM 0 H PHE A 686 4.699 4.757 10.552 1.00 0.00 H new ATOM 0 HA PHE A 686 2.646 6.376 9.455 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.404 8.025 9.196 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.544 7.242 10.758 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.333 5.508 11.113 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.163 7.903 7.593 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.677 4.961 10.629 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.508 7.361 7.108 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.770 5.885 8.623 1.00 0.00 H new ATOM 584 N CYS A 687 4.656 4.862 7.356 1.00 0.00 N ATOM 585 CA CYS A 687 4.864 4.541 5.949 1.00 0.00 C ATOM 586 C CYS A 687 3.618 3.914 5.336 1.00 0.00 C ATOM 587 O CYS A 687 3.204 4.283 4.237 1.00 0.00 O ATOM 588 CB CYS A 687 6.054 3.599 5.792 1.00 0.00 C ATOM 589 SG CYS A 687 7.509 4.097 6.737 1.00 0.00 S ATOM 0 H CYS A 687 5.245 4.335 8.001 1.00 0.00 H new ATOM 0 HA CYS A 687 5.072 5.471 5.420 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.756 2.598 6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.321 3.539 4.737 1.00 0.00 H new ATOM 0 HG CYS A 687 7.238 5.171 7.418 1.00 0.00 H new ATOM 594 N GLN A 688 3.023 2.964 6.049 1.00 0.00 N ATOM 595 CA GLN A 688 1.825 2.294 5.561 1.00 0.00 C ATOM 596 C GLN A 688 0.685 3.293 5.385 1.00 0.00 C ATOM 597 O GLN A 688 -0.049 3.245 4.397 1.00 0.00 O ATOM 598 CB GLN A 688 1.427 1.150 6.500 1.00 0.00 C ATOM 599 CG GLN A 688 0.810 1.592 7.818 1.00 0.00 C ATOM 600 CD GLN A 688 -0.105 0.534 8.399 1.00 0.00 C ATOM 601 OE1 GLN A 688 -0.028 0.211 9.584 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.978 -0.011 7.560 1.00 0.00 N ATOM 0 H GLN A 688 3.348 2.643 6.961 1.00 0.00 H new ATOM 0 HA GLN A 688 2.041 1.862 4.584 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.719 0.503 5.982 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.311 0.549 6.712 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.602 1.818 8.532 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.248 2.513 7.664 1.00 0.00 H new ATOM 0 HE21 GLN A 688 -1.005 0.289 6.586 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.622 -0.730 7.890 1.00 0.00 H new ATOM 611 N HIS A 689 0.543 4.204 6.343 1.00 0.00 N ATOM 612 CA HIS A 689 -0.503 5.220 6.294 1.00 0.00 C ATOM 613 C HIS A 689 -0.224 6.254 5.205 1.00 0.00 C ATOM 614 O HIS A 689 -1.144 6.741 4.548 1.00 0.00 O ATOM 615 CB HIS A 689 -0.627 5.914 7.650 1.00 0.00 C ATOM 616 CG HIS A 689 -1.507 5.181 8.612 1.00 0.00 C ATOM 617 ND1 HIS A 689 -1.754 5.619 9.897 1.00 0.00 N ATOM 618 CD2 HIS A 689 -2.203 4.029 8.469 1.00 0.00 C ATOM 619 CE1 HIS A 689 -2.562 4.767 10.502 1.00 0.00 C ATOM 620 NE2 HIS A 689 -2.849 3.794 9.658 1.00 0.00 N ATOM 0 H HIS A 689 1.142 4.259 7.166 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.442 4.721 6.055 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.366 6.023 8.087 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -1.021 6.919 7.501 1.00 0.00 H new ATOM 0 HD1 HIS A 689 -1.372 6.468 10.314 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -2.243 3.410 7.585 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -2.926 4.852 11.515 1.00 0.00 H new ATOM 629 N LYS A 690 1.049 6.596 5.027 1.00 0.00 N ATOM 630 CA LYS A 690 1.449 7.585 4.029 1.00 0.00 C ATOM 631 C LYS A 690 0.988 7.186 2.629 1.00 0.00 C ATOM 632 O LYS A 690 0.339 7.964 1.930 1.00 0.00 O ATOM 633 CB LYS A 690 2.971 7.751 4.041 1.00 0.00 C ATOM 634 CG LYS A 690 3.448 9.117 3.568 1.00 0.00 C ATOM 635 CD LYS A 690 2.875 9.478 2.206 1.00 0.00 C ATOM 636 CE LYS A 690 3.249 8.454 1.142 1.00 0.00 C ATOM 637 NZ LYS A 690 4.089 9.054 0.069 1.00 0.00 N ATOM 0 H LYS A 690 1.823 6.202 5.562 1.00 0.00 H new ATOM 0 HA LYS A 690 0.972 8.531 4.286 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.337 7.580 5.053 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.415 6.983 3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.158 9.875 4.296 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.537 9.124 3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.790 9.549 2.276 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.240 10.461 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.787 7.628 1.606 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.342 8.037 0.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.323 8.326 -0.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.566 9.826 -0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.966 9.429 0.484 1.00 0.00 H new ATOM 651 N ASP A 691 1.322 5.965 2.231 1.00 0.00 N ATOM 652 CA ASP A 691 0.937 5.464 0.916 1.00 0.00 C ATOM 653 C ASP A 691 -0.475 4.881 0.947 1.00 0.00 C ATOM 654 O ASP A 691 -1.031 4.531 -0.094 1.00 0.00 O ATOM 655 CB ASP A 691 1.928 4.402 0.438 1.00 0.00 C ATOM 656 CG ASP A 691 3.078 4.997 -0.350 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.721 5.940 0.157 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.337 4.519 -1.475 1.00 0.00 O ATOM 0 H ASP A 691 1.856 5.305 2.796 1.00 0.00 H new ATOM 0 HA ASP A 691 0.951 6.302 0.219 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.322 3.863 1.299 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.405 3.674 -0.182 1.00 0.00 H new ATOM 663 N TRP A 692 -1.046 4.770 2.145 1.00 0.00 N ATOM 664 CA TRP A 692 -2.386 4.220 2.316 1.00 0.00 C ATOM 665 C TRP A 692 -3.367 4.783 1.290 1.00 0.00 C ATOM 666 O TRP A 692 -4.151 4.039 0.702 1.00 0.00 O ATOM 667 CB TRP A 692 -2.891 4.500 3.733 1.00 0.00 C ATOM 668 CG TRP A 692 -4.249 3.932 4.012 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.257 4.531 4.714 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.750 2.652 3.604 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.351 3.704 4.768 1.00 0.00 N ATOM 672 CE2 TRP A 692 -6.067 2.547 4.093 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.218 1.584 2.873 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.856 1.420 3.874 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -5.004 0.467 2.656 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.309 0.392 3.155 1.00 0.00 C ATOM 0 H TRP A 692 -0.597 5.056 3.015 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.324 3.143 2.157 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.181 4.089 4.450 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.918 5.578 3.893 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.201 5.512 5.161 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.232 3.917 5.235 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.211 1.631 2.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.864 1.360 4.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.603 -0.362 2.091 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.896 -0.495 2.969 1.00 0.00 H new ATOM 687 N GLU A 693 -3.330 6.098 1.078 1.00 0.00 N ATOM 688 CA GLU A 693 -4.230 6.742 0.126 1.00 0.00 C ATOM 689 C GLU A 693 -4.138 6.084 -1.252 1.00 0.00 C ATOM 690 O GLU A 693 -5.147 5.920 -1.936 1.00 0.00 O ATOM 691 CB GLU A 693 -3.939 8.252 0.051 1.00 0.00 C ATOM 692 CG GLU A 693 -3.338 8.726 -1.265 1.00 0.00 C ATOM 693 CD GLU A 693 -3.271 10.237 -1.363 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.957 10.884 -0.342 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.532 10.774 -2.460 1.00 0.00 O ATOM 0 H GLU A 693 -2.689 6.735 1.551 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.254 6.613 0.478 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.868 8.795 0.226 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.258 8.516 0.860 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.335 8.314 -1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -3.932 8.338 -2.092 1.00 0.00 H new ATOM 702 N LYS A 694 -2.928 5.703 -1.650 1.00 0.00 N ATOM 703 CA LYS A 694 -2.719 5.056 -2.942 1.00 0.00 C ATOM 704 C LYS A 694 -2.908 3.545 -2.838 1.00 0.00 C ATOM 705 O LYS A 694 -3.604 2.936 -3.651 1.00 0.00 O ATOM 706 CB LYS A 694 -1.315 5.355 -3.478 1.00 0.00 C ATOM 707 CG LYS A 694 -0.881 6.802 -3.310 1.00 0.00 C ATOM 708 CD LYS A 694 -1.182 7.622 -4.554 1.00 0.00 C ATOM 709 CE LYS A 694 -2.641 8.047 -4.599 1.00 0.00 C ATOM 710 NZ LYS A 694 -2.945 8.864 -5.806 1.00 0.00 N ATOM 0 H LYS A 694 -2.079 5.830 -1.099 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.461 5.458 -3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.599 4.711 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.279 5.097 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -1.392 7.239 -2.452 1.00 0.00 H new ATOM 0 HG3 LYS A 694 0.187 6.840 -3.098 1.00 0.00 H new ATOM 0 HD2 LYS A 694 -0.544 8.505 -4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 694 -0.944 7.038 -5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 694 -3.277 7.162 -4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 694 -2.880 8.620 -3.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 -3.949 9.133 -5.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 -2.357 9.721 -5.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 -2.742 8.309 -6.661 1.00 0.00 H new ATOM 724 N HIS A 695 -2.254 2.947 -1.848 1.00 0.00 N ATOM 725 CA HIS A 695 -2.311 1.501 -1.645 1.00 0.00 C ATOM 726 C HIS A 695 -3.737 0.987 -1.459 1.00 0.00 C ATOM 727 O HIS A 695 -4.101 -0.048 -2.018 1.00 0.00 O ATOM 728 CB HIS A 695 -1.464 1.106 -0.436 1.00 0.00 C ATOM 729 CG HIS A 695 -1.381 -0.373 -0.238 1.00 0.00 C ATOM 730 ND1 HIS A 695 -1.093 -1.265 -1.247 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.566 -1.118 0.881 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.113 -2.497 -0.724 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.395 -2.463 0.565 1.00 0.00 N ATOM 0 H HIS A 695 -1.675 3.443 -1.170 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.913 1.040 -2.549 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.458 1.508 -0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.884 1.564 0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -1.807 -0.730 1.860 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.923 -3.401 -1.284 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.472 -3.258 1.199 1.00 0.00 H new ATOM 741 N HIS A 696 -4.538 1.687 -0.664 1.00 0.00 N ATOM 742 CA HIS A 696 -5.912 1.273 -0.398 1.00 0.00 C ATOM 743 C HIS A 696 -6.715 1.072 -1.679 1.00 0.00 C ATOM 744 O HIS A 696 -7.623 0.242 -1.715 1.00 0.00 O ATOM 745 CB HIS A 696 -6.621 2.240 0.559 1.00 0.00 C ATOM 746 CG HIS A 696 -7.051 3.538 -0.047 1.00 0.00 C ATOM 747 ND1 HIS A 696 -7.923 3.635 -1.110 1.00 0.00 N ATOM 748 CD2 HIS A 696 -6.743 4.807 0.300 1.00 0.00 C ATOM 749 CE1 HIS A 696 -8.130 4.910 -1.388 1.00 0.00 C ATOM 750 NE2 HIS A 696 -7.426 5.640 -0.547 1.00 0.00 N ATOM 0 H HIS A 696 -4.259 2.547 -0.191 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.853 0.303 0.096 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.499 1.741 0.969 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.955 2.451 1.395 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -6.081 5.109 1.098 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -8.768 5.290 -2.172 1.00 0.00 H new ATOM 0 HE2 HIS A 696 -7.394 6.659 -0.529 1.00 0.00 H new ATOM 759 N HIS A 697 -6.374 1.801 -2.741 1.00 0.00 N ATOM 760 CA HIS A 697 -7.075 1.642 -4.011 1.00 0.00 C ATOM 761 C HIS A 697 -6.931 0.209 -4.520 1.00 0.00 C ATOM 762 O HIS A 697 -7.777 -0.281 -5.268 1.00 0.00 O ATOM 763 CB HIS A 697 -6.511 2.595 -5.073 1.00 0.00 C ATOM 764 CG HIS A 697 -6.576 4.047 -4.715 1.00 0.00 C ATOM 765 ND1 HIS A 697 -7.724 4.672 -4.279 1.00 0.00 N ATOM 766 CD2 HIS A 697 -5.622 5.007 -4.761 1.00 0.00 C ATOM 767 CE1 HIS A 697 -7.472 5.954 -4.074 1.00 0.00 C ATOM 768 NE2 HIS A 697 -6.205 6.182 -4.358 1.00 0.00 N ATOM 0 H HIS A 697 -5.628 2.497 -2.747 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.126 1.874 -3.838 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.471 2.329 -5.264 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.055 2.441 -6.005 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -4.593 4.873 -5.060 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -8.184 6.690 -3.732 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -5.735 7.085 -4.289 1.00 0.00 H new ATOM 777 N ILE A 698 -5.842 -0.452 -4.129 1.00 0.00 N ATOM 778 CA ILE A 698 -5.581 -1.818 -4.572 1.00 0.00 C ATOM 779 C ILE A 698 -5.844 -2.836 -3.467 1.00 0.00 C ATOM 780 O ILE A 698 -6.522 -3.840 -3.690 1.00 0.00 O ATOM 781 CB ILE A 698 -4.124 -2.012 -5.071 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.434 -0.672 -5.363 1.00 0.00 C ATOM 783 CG2 ILE A 698 -4.108 -2.895 -6.310 1.00 0.00 C ATOM 784 CD1 ILE A 698 -2.215 -0.421 -4.501 1.00 0.00 C ATOM 0 H ILE A 698 -5.130 -0.065 -3.509 1.00 0.00 H new ATOM 0 HA ILE A 698 -6.270 -1.986 -5.400 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.565 -2.500 -4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.139 -0.645 -6.412 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -4.149 0.137 -5.212 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -3.081 -3.024 -6.651 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -4.535 -3.868 -6.069 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.696 -2.426 -7.099 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.778 0.543 -4.761 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -2.507 -0.416 -3.451 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.481 -1.209 -4.670 1.00 0.00 H new ATOM 796 N CYS A 699 -5.294 -2.582 -2.280 1.00 0.00 N ATOM 797 CA CYS A 699 -5.447 -3.473 -1.129 1.00 0.00 C ATOM 798 C CYS A 699 -6.843 -4.086 -1.050 1.00 0.00 C ATOM 799 O CYS A 699 -7.848 -3.401 -1.247 1.00 0.00 O ATOM 800 CB CYS A 699 -5.150 -2.710 0.163 1.00 0.00 C ATOM 801 SG CYS A 699 -4.871 -3.773 1.600 1.00 0.00 S ATOM 0 H CYS A 699 -4.730 -1.754 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.736 -4.289 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.270 -2.086 0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -5.983 -2.040 0.376 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.626 -3.690 1.966 1.00 0.00 H new