USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=20 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= 1.19 USER MOD Set 1.2: A 677 CYS SG : rot -52:sc= 0.998 USER MOD Set 1.3: A 695 HIS : no HD1:sc= -7.05! C(o=-4.4!,f=-5.3!) USER MOD Set 1.4: A 699 CYS SG : rot 111:sc= 0.45 USER MOD Set 2.1: A 696 HIS :FLIP no HE2:sc= -9.27! C(o=-17!,f=-14!) USER MOD Set 2.2: A 697 HIS :FLIP no HD1:sc= -4.46! C(o=-14!,f=-14!) USER MOD Set 3.1: A 665 ASN : amide:sc= -3.41 X(o=-3.4,f=-3.6!) USER MOD Set 3.2: A 690 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: A 694 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 688 GLN : amide:sc= -2.45 K(o=-4,f=-7.2!) USER MOD Set 4.2: A 689 HIS :FLIP no HD1:sc= -1.56 F(o=-5.7,f=-4) USER MOD Set 5.1: A 673 THR OG1 : rot 99:sc= -1.43 USER MOD Set 5.2: B1111 SER OG : rot 37:sc=-0.00624 USER MOD Set 6.1: A 669 LYS NZ :NH3+ -178:sc= 0.672 (180deg=0) USER MOD Set 6.2: A 671 SER OG : rot 1:sc= 0.594 USER MOD Set 7.1: A 663 CYS SG : rot 151:sc= -0.669 USER MOD Set 7.2: A 666 CYS SG : rot 89:sc= 0.643 USER MOD Set 7.3: A 683 CYS SG : rot -19:sc= 1.35 USER MOD Set 7.4: A 687 CYS SG : rot 12:sc= 1.79 USER MOD Single : A 662 SER OG : rot -23:sc= 0.584 USER MOD Single : A 675 SER OG : rot -108:sc= 0.938 USER MOD Single : A 678 ASN : amide:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 679 THR OG1 : rot 63:sc= 0.136 USER MOD Single : A 682 TYR OH : rot 180:sc= -0.178 USER MOD Single : A 685 SER OG : rot 180:sc= 0 USER MOD Single : B1104 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B1110 SER OG : rot 28:sc= 0.0789 USER MOD ----------------------------------------------------------------- ATOM 45 N ASN B1104 -9.030 3.239 8.563 1.00 0.00 N ATOM 46 CA ASN B1104 -7.832 2.657 9.159 1.00 0.00 C ATOM 47 C ASN B1104 -7.467 1.342 8.471 1.00 0.00 C ATOM 48 O ASN B1104 -8.245 0.389 8.490 1.00 0.00 O ATOM 49 CB ASN B1104 -8.047 2.422 10.656 1.00 0.00 C ATOM 50 CG ASN B1104 -7.461 3.532 11.506 1.00 0.00 C ATOM 51 OD1 ASN B1104 -6.329 3.435 11.980 1.00 0.00 O ATOM 52 ND2 ASN B1104 -8.231 4.596 11.702 1.00 0.00 N ATOM 0 HA ASN B1104 -7.008 3.358 9.023 1.00 0.00 H new ATOM 0 HB2 ASN B1104 -9.115 2.339 10.858 1.00 0.00 H new ATOM 0 HB3 ASN B1104 -7.594 1.472 10.941 1.00 0.00 H new ATOM 0 HD21 ASN B1104 -7.890 5.375 12.265 1.00 0.00 H new ATOM 0 HD22 ASN B1104 -9.163 4.634 11.290 1.00 0.00 H new ATOM 59 N PRO B1105 -6.274 1.270 7.852 1.00 0.00 N ATOM 60 CA PRO B1105 -5.819 0.058 7.159 1.00 0.00 C ATOM 61 C PRO B1105 -5.588 -1.108 8.117 1.00 0.00 C ATOM 62 O PRO B1105 -5.635 -0.940 9.335 1.00 0.00 O ATOM 63 CB PRO B1105 -4.497 0.486 6.513 1.00 0.00 C ATOM 64 CG PRO B1105 -4.033 1.644 7.324 1.00 0.00 C ATOM 65 CD PRO B1105 -5.277 2.354 7.775 1.00 0.00 C ATOM 0 HA PRO B1105 -6.560 -0.301 6.445 1.00 0.00 H new ATOM 0 HB2 PRO B1105 -3.769 -0.325 6.529 1.00 0.00 H new ATOM 0 HB3 PRO B1105 -4.640 0.766 5.469 1.00 0.00 H new ATOM 0 HG2 PRO B1105 -3.442 1.312 8.177 1.00 0.00 H new ATOM 0 HG3 PRO B1105 -3.398 2.305 6.734 1.00 0.00 H new ATOM 0 HD2 PRO B1105 -5.136 2.840 8.740 1.00 0.00 H new ATOM 0 HD3 PRO B1105 -5.577 3.128 7.069 1.00 0.00 H new ATOM 73 N PRO B1106 -5.337 -2.311 7.575 1.00 0.00 N ATOM 74 CA PRO B1106 -5.099 -3.510 8.384 1.00 0.00 C ATOM 75 C PRO B1106 -3.741 -3.479 9.081 1.00 0.00 C ATOM 76 O PRO B1106 -2.913 -2.609 8.809 1.00 0.00 O ATOM 77 CB PRO B1106 -5.147 -4.644 7.359 1.00 0.00 C ATOM 78 CG PRO B1106 -4.749 -4.007 6.073 1.00 0.00 C ATOM 79 CD PRO B1106 -5.265 -2.596 6.127 1.00 0.00 C ATOM 0 HA PRO B1106 -5.829 -3.612 9.187 1.00 0.00 H new ATOM 0 HB2 PRO B1106 -4.466 -5.451 7.629 1.00 0.00 H new ATOM 0 HB3 PRO B1106 -6.145 -5.078 7.294 1.00 0.00 H new ATOM 0 HG2 PRO B1106 -3.666 -4.021 5.950 1.00 0.00 H new ATOM 0 HG3 PRO B1106 -5.173 -4.544 5.225 1.00 0.00 H new ATOM 0 HD2 PRO B1106 -4.597 -1.904 5.614 1.00 0.00 H new ATOM 0 HD3 PRO B1106 -6.242 -2.507 5.651 1.00 0.00 H new ATOM 87 N PRO B1107 -3.493 -4.433 9.994 1.00 0.00 N ATOM 88 CA PRO B1107 -2.228 -4.511 10.732 1.00 0.00 C ATOM 89 C PRO B1107 -1.064 -4.943 9.846 1.00 0.00 C ATOM 90 O PRO B1107 -1.261 -5.582 8.812 1.00 0.00 O ATOM 91 CB PRO B1107 -2.504 -5.569 11.802 1.00 0.00 C ATOM 92 CG PRO B1107 -3.576 -6.423 11.221 1.00 0.00 C ATOM 93 CD PRO B1107 -4.425 -5.510 10.381 1.00 0.00 C ATOM 0 HA PRO B1107 -1.934 -3.542 11.136 1.00 0.00 H new ATOM 0 HB2 PRO B1107 -1.610 -6.152 12.023 1.00 0.00 H new ATOM 0 HB3 PRO B1107 -2.826 -5.112 12.738 1.00 0.00 H new ATOM 0 HG2 PRO B1107 -3.151 -7.225 10.618 1.00 0.00 H new ATOM 0 HG3 PRO B1107 -4.168 -6.894 12.006 1.00 0.00 H new ATOM 0 HD2 PRO B1107 -4.827 -6.025 9.509 1.00 0.00 H new ATOM 0 HD3 PRO B1107 -5.275 -5.123 10.943 1.00 0.00 H new ATOM 101 N LEU B1108 0.149 -4.590 10.259 1.00 0.00 N ATOM 102 CA LEU B1108 1.347 -4.942 9.503 1.00 0.00 C ATOM 103 C LEU B1108 1.987 -6.211 10.061 1.00 0.00 C ATOM 104 O LEU B1108 1.955 -6.454 11.267 1.00 0.00 O ATOM 105 CB LEU B1108 2.356 -3.792 9.541 1.00 0.00 C ATOM 106 CG LEU B1108 2.092 -2.661 8.546 1.00 0.00 C ATOM 107 CD1 LEU B1108 2.853 -1.407 8.950 1.00 0.00 C ATOM 108 CD2 LEU B1108 2.479 -3.090 7.138 1.00 0.00 C ATOM 0 H LEU B1108 0.329 -4.061 11.112 1.00 0.00 H new ATOM 0 HA LEU B1108 1.054 -5.126 8.469 1.00 0.00 H new ATOM 0 HB2 LEU B1108 2.368 -3.374 10.547 1.00 0.00 H new ATOM 0 HB3 LEU B1108 3.351 -4.196 9.352 1.00 0.00 H new ATOM 0 HG LEU B1108 1.026 -2.434 8.556 1.00 0.00 H new ATOM 0 HD11 LEU B1108 2.653 -0.613 8.231 1.00 0.00 H new ATOM 0 HD12 LEU B1108 2.530 -1.089 9.941 1.00 0.00 H new ATOM 0 HD13 LEU B1108 3.922 -1.620 8.968 1.00 0.00 H new ATOM 0 HD21 LEU B1108 2.285 -2.273 6.443 1.00 0.00 H new ATOM 0 HD22 LEU B1108 3.539 -3.343 7.113 1.00 0.00 H new ATOM 0 HD23 LEU B1108 1.891 -3.961 6.848 1.00 0.00 H new ATOM 120 N ILE B1109 2.571 -7.013 9.176 1.00 0.00 N ATOM 121 CA ILE B1109 3.223 -8.253 9.583 1.00 0.00 C ATOM 122 C ILE B1109 4.720 -8.201 9.294 1.00 0.00 C ATOM 123 O ILE B1109 5.134 -7.991 8.155 1.00 0.00 O ATOM 124 CB ILE B1109 2.614 -9.485 8.875 1.00 0.00 C ATOM 125 CG1 ILE B1109 2.100 -9.117 7.484 1.00 0.00 C ATOM 126 CG2 ILE B1109 1.489 -10.072 9.713 1.00 0.00 C ATOM 127 CD1 ILE B1109 1.832 -10.316 6.600 1.00 0.00 C ATOM 0 H ILE B1109 2.606 -6.827 8.174 1.00 0.00 H new ATOM 0 HA ILE B1109 3.060 -8.354 10.656 1.00 0.00 H new ATOM 0 HB ILE B1109 3.398 -10.234 8.762 1.00 0.00 H new ATOM 0 HG12 ILE B1109 1.181 -8.539 7.586 1.00 0.00 H new ATOM 0 HG13 ILE B1109 2.830 -8.472 6.995 1.00 0.00 H new ATOM 0 HG21 ILE B1109 1.069 -10.939 9.203 1.00 0.00 H new ATOM 0 HG22 ILE B1109 1.879 -10.377 10.684 1.00 0.00 H new ATOM 0 HG23 ILE B1109 0.711 -9.322 9.854 1.00 0.00 H new ATOM 0 HD11 ILE B1109 1.470 -9.978 5.629 1.00 0.00 H new ATOM 0 HD12 ILE B1109 2.753 -10.883 6.467 1.00 0.00 H new ATOM 0 HD13 ILE B1109 1.079 -10.951 7.067 1.00 0.00 H new ATOM 139 N SER B1110 5.528 -8.396 10.331 1.00 0.00 N ATOM 140 CA SER B1110 6.978 -8.371 10.182 1.00 0.00 C ATOM 141 C SER B1110 7.495 -9.708 9.662 1.00 0.00 C ATOM 142 O SER B1110 7.161 -10.765 10.197 1.00 0.00 O ATOM 143 CB SER B1110 7.646 -8.036 11.516 1.00 0.00 C ATOM 144 OG SER B1110 7.201 -8.906 12.542 1.00 0.00 O ATOM 0 H SER B1110 5.204 -8.573 11.282 1.00 0.00 H new ATOM 0 HA SER B1110 7.229 -7.598 9.456 1.00 0.00 H new ATOM 0 HB2 SER B1110 8.728 -8.113 11.414 1.00 0.00 H new ATOM 0 HB3 SER B1110 7.424 -7.004 11.788 1.00 0.00 H new ATOM 0 HG SER B1110 6.939 -9.766 12.151 1.00 0.00 H new ATOM 150 N SER B1111 8.313 -9.653 8.615 1.00 0.00 N ATOM 151 CA SER B1111 8.876 -10.860 8.021 1.00 0.00 C ATOM 152 C SER B1111 10.395 -10.758 7.921 1.00 0.00 C ATOM 153 O SER B1111 10.924 -9.955 7.152 1.00 0.00 O ATOM 154 CB SER B1111 8.277 -11.100 6.635 1.00 0.00 C ATOM 155 OG SER B1111 8.473 -9.977 5.793 1.00 0.00 O ATOM 0 H SER B1111 8.600 -8.786 8.161 1.00 0.00 H new ATOM 0 HA SER B1111 8.627 -11.703 8.666 1.00 0.00 H new ATOM 0 HB2 SER B1111 8.736 -11.980 6.185 1.00 0.00 H new ATOM 0 HB3 SER B1111 7.211 -11.308 6.727 1.00 0.00 H new ATOM 0 HG SER B1111 9.350 -9.580 5.976 1.00 0.00 H new ATOM 243 N SER A 662 11.734 -3.450 0.172 1.00 0.00 N ATOM 244 CA SER A 662 11.721 -2.020 -0.119 1.00 0.00 C ATOM 245 C SER A 662 10.394 -1.390 0.290 1.00 0.00 C ATOM 246 O SER A 662 9.324 -1.874 -0.082 1.00 0.00 O ATOM 247 CB SER A 662 11.981 -1.777 -1.604 1.00 0.00 C ATOM 248 OG SER A 662 11.588 -2.894 -2.383 1.00 0.00 O ATOM 0 HA SER A 662 12.516 -1.551 0.461 1.00 0.00 H new ATOM 0 HB2 SER A 662 11.435 -0.892 -1.931 1.00 0.00 H new ATOM 0 HB3 SER A 662 13.040 -1.575 -1.762 1.00 0.00 H new ATOM 0 HG SER A 662 11.587 -3.699 -1.824 1.00 0.00 H new ATOM 254 N CYS A 663 10.471 -0.310 1.060 1.00 0.00 N ATOM 255 CA CYS A 663 9.282 0.391 1.526 1.00 0.00 C ATOM 256 C CYS A 663 8.529 1.026 0.360 1.00 0.00 C ATOM 257 O CYS A 663 9.103 1.785 -0.421 1.00 0.00 O ATOM 258 CB CYS A 663 9.677 1.465 2.536 1.00 0.00 C ATOM 259 SG CYS A 663 8.336 1.998 3.623 1.00 0.00 S ATOM 0 H CYS A 663 11.350 0.100 1.376 1.00 0.00 H new ATOM 0 HA CYS A 663 8.622 -0.333 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 663 10.496 1.087 3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 663 10.057 2.332 1.996 1.00 0.00 H new ATOM 0 HG CYS A 663 8.829 2.387 4.761 1.00 0.00 H new ATOM 264 N TRP A 664 7.244 0.710 0.249 1.00 0.00 N ATOM 265 CA TRP A 664 6.414 1.251 -0.824 1.00 0.00 C ATOM 266 C TRP A 664 6.295 2.772 -0.727 1.00 0.00 C ATOM 267 O TRP A 664 5.953 3.440 -1.702 1.00 0.00 O ATOM 268 CB TRP A 664 5.018 0.621 -0.784 1.00 0.00 C ATOM 269 CG TRP A 664 4.992 -0.808 -1.234 1.00 0.00 C ATOM 270 CD1 TRP A 664 5.977 -1.740 -1.062 1.00 0.00 C ATOM 271 CD2 TRP A 664 3.928 -1.473 -1.930 1.00 0.00 C ATOM 272 NE1 TRP A 664 5.591 -2.940 -1.607 1.00 0.00 N ATOM 273 CE2 TRP A 664 4.339 -2.803 -2.145 1.00 0.00 C ATOM 274 CE3 TRP A 664 2.667 -1.076 -2.392 1.00 0.00 C ATOM 275 CZ2 TRP A 664 3.536 -3.734 -2.801 1.00 0.00 C ATOM 276 CZ3 TRP A 664 1.873 -2.003 -3.042 1.00 0.00 C ATOM 277 CH2 TRP A 664 2.310 -3.318 -3.240 1.00 0.00 C ATOM 0 H TRP A 664 6.754 0.083 0.887 1.00 0.00 H new ATOM 0 HA TRP A 664 6.897 1.006 -1.770 1.00 0.00 H new ATOM 0 HB2 TRP A 664 4.631 0.680 0.233 1.00 0.00 H new ATOM 0 HB3 TRP A 664 4.347 1.204 -1.415 1.00 0.00 H new ATOM 0 HD1 TRP A 664 6.921 -1.559 -0.569 1.00 0.00 H new ATOM 0 HE1 TRP A 664 6.147 -3.795 -1.611 1.00 0.00 H new ATOM 0 HE3 TRP A 664 2.321 -0.064 -2.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 664 3.871 -4.749 -2.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 664 0.899 -1.707 -3.403 1.00 0.00 H new ATOM 0 HH2 TRP A 664 1.665 -4.018 -3.750 1.00 0.00 H new ATOM 288 N ASN A 665 6.566 3.311 0.462 1.00 0.00 N ATOM 289 CA ASN A 665 6.478 4.751 0.694 1.00 0.00 C ATOM 290 C ASN A 665 7.865 5.399 0.726 1.00 0.00 C ATOM 291 O ASN A 665 8.179 6.255 -0.100 1.00 0.00 O ATOM 292 CB ASN A 665 5.742 5.020 2.014 1.00 0.00 C ATOM 293 CG ASN A 665 6.046 6.391 2.595 1.00 0.00 C ATOM 294 OD1 ASN A 665 5.860 7.414 1.936 1.00 0.00 O ATOM 295 ND2 ASN A 665 6.526 6.415 3.832 1.00 0.00 N ATOM 0 H ASN A 665 6.849 2.770 1.280 1.00 0.00 H new ATOM 0 HA ASN A 665 5.921 5.194 -0.132 1.00 0.00 H new ATOM 0 HB2 ASN A 665 4.668 4.931 1.849 1.00 0.00 H new ATOM 0 HB3 ASN A 665 6.018 4.255 2.740 1.00 0.00 H new ATOM 0 HD21 ASN A 665 6.756 7.306 4.272 1.00 0.00 H new ATOM 0 HD22 ASN A 665 6.665 5.543 4.342 1.00 0.00 H new ATOM 302 N CYS A 666 8.682 4.994 1.695 1.00 0.00 N ATOM 303 CA CYS A 666 10.024 5.548 1.846 1.00 0.00 C ATOM 304 C CYS A 666 10.839 5.406 0.564 1.00 0.00 C ATOM 305 O CYS A 666 11.275 6.403 -0.014 1.00 0.00 O ATOM 306 CB CYS A 666 10.756 4.870 3.007 1.00 0.00 C ATOM 307 SG CYS A 666 10.137 5.336 4.641 1.00 0.00 S ATOM 0 H CYS A 666 8.438 4.285 2.387 1.00 0.00 H new ATOM 0 HA CYS A 666 9.916 6.611 2.061 1.00 0.00 H new ATOM 0 HB2 CYS A 666 10.673 3.789 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 666 11.816 5.116 2.948 1.00 0.00 H new ATOM 0 HG CYS A 666 9.179 4.529 4.988 1.00 0.00 H new ATOM 312 N GLY A 667 11.048 4.169 0.119 1.00 0.00 N ATOM 313 CA GLY A 667 11.817 3.943 -1.091 1.00 0.00 C ATOM 314 C GLY A 667 13.237 3.503 -0.799 1.00 0.00 C ATOM 315 O GLY A 667 14.132 3.676 -1.627 1.00 0.00 O ATOM 0 H GLY A 667 10.700 3.324 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 667 11.322 3.184 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 667 11.837 4.859 -1.682 1.00 0.00 H new ATOM 319 N ARG A 668 13.447 2.931 0.384 1.00 0.00 N ATOM 320 CA ARG A 668 14.768 2.464 0.786 1.00 0.00 C ATOM 321 C ARG A 668 14.723 0.996 1.195 1.00 0.00 C ATOM 322 O ARG A 668 15.372 0.151 0.579 1.00 0.00 O ATOM 323 CB ARG A 668 15.301 3.313 1.943 1.00 0.00 C ATOM 324 CG ARG A 668 15.891 4.643 1.500 1.00 0.00 C ATOM 325 CD ARG A 668 17.402 4.677 1.676 1.00 0.00 C ATOM 326 NE ARG A 668 18.092 4.971 0.423 1.00 0.00 N ATOM 327 CZ ARG A 668 18.290 4.076 -0.541 1.00 0.00 C ATOM 328 NH1 ARG A 668 17.850 2.831 -0.403 1.00 0.00 N ATOM 329 NH2 ARG A 668 18.930 4.425 -1.649 1.00 0.00 N ATOM 0 H ARG A 668 12.717 2.780 1.081 1.00 0.00 H new ATOM 0 HA ARG A 668 15.438 2.564 -0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 668 14.491 3.501 2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 668 16.064 2.746 2.477 1.00 0.00 H new ATOM 0 HG2 ARG A 668 15.643 4.820 0.454 1.00 0.00 H new ATOM 0 HG3 ARG A 668 15.440 5.451 2.076 1.00 0.00 H new ATOM 0 HD2 ARG A 668 17.664 5.430 2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 668 17.744 3.716 2.061 1.00 0.00 H new ATOM 0 HE ARG A 668 18.443 5.918 0.279 1.00 0.00 H new ATOM 0 HH11 ARG A 668 17.357 2.556 0.446 1.00 0.00 H new ATOM 0 HH12 ARG A 668 18.005 2.150 -1.146 1.00 0.00 H new ATOM 0 HH21 ARG A 668 19.270 5.380 -1.762 1.00 0.00 H new ATOM 0 HH22 ARG A 668 19.082 3.739 -2.388 1.00 0.00 H new ATOM 343 N LYS A 669 13.954 0.699 2.239 1.00 0.00 N ATOM 344 CA LYS A 669 13.827 -0.668 2.726 1.00 0.00 C ATOM 345 C LYS A 669 12.606 -0.818 3.632 1.00 0.00 C ATOM 346 O LYS A 669 12.167 0.142 4.264 1.00 0.00 O ATOM 347 CB LYS A 669 15.096 -1.086 3.477 1.00 0.00 C ATOM 348 CG LYS A 669 15.224 -0.470 4.862 1.00 0.00 C ATOM 349 CD LYS A 669 14.498 -1.302 5.909 1.00 0.00 C ATOM 350 CE LYS A 669 15.475 -2.045 6.805 1.00 0.00 C ATOM 351 NZ LYS A 669 14.785 -2.722 7.938 1.00 0.00 N ATOM 0 H LYS A 669 13.411 1.386 2.762 1.00 0.00 H new ATOM 0 HA LYS A 669 13.693 -1.321 1.864 1.00 0.00 H new ATOM 0 HB2 LYS A 669 15.110 -2.172 3.570 1.00 0.00 H new ATOM 0 HB3 LYS A 669 15.966 -0.806 2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 669 16.278 -0.386 5.128 1.00 0.00 H new ATOM 0 HG3 LYS A 669 14.816 0.541 4.851 1.00 0.00 H new ATOM 0 HD2 LYS A 669 13.866 -0.654 6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 669 13.840 -2.017 5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 669 16.017 -2.785 6.216 1.00 0.00 H new ATOM 0 HE3 LYS A 669 16.214 -1.345 7.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 669 15.489 -3.189 8.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 669 14.260 -2.018 8.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 669 14.123 -3.433 7.566 1.00 0.00 H new ATOM 365 N ALA A 670 12.066 -2.031 3.688 1.00 0.00 N ATOM 366 CA ALA A 670 10.898 -2.314 4.516 1.00 0.00 C ATOM 367 C ALA A 670 10.996 -3.697 5.153 1.00 0.00 C ATOM 368 O ALA A 670 11.506 -4.637 4.543 1.00 0.00 O ATOM 369 CB ALA A 670 9.626 -2.196 3.689 1.00 0.00 C ATOM 0 H ALA A 670 12.419 -2.835 3.169 1.00 0.00 H new ATOM 0 HA ALA A 670 10.865 -1.578 5.319 1.00 0.00 H new ATOM 0 HB1 ALA A 670 8.762 -2.409 4.318 1.00 0.00 H new ATOM 0 HB2 ALA A 670 9.544 -1.185 3.290 1.00 0.00 H new ATOM 0 HB3 ALA A 670 9.660 -2.909 2.865 1.00 0.00 H new ATOM 375 N SER A 671 10.510 -3.815 6.387 1.00 0.00 N ATOM 376 CA SER A 671 10.550 -5.082 7.111 1.00 0.00 C ATOM 377 C SER A 671 9.149 -5.555 7.499 1.00 0.00 C ATOM 378 O SER A 671 8.986 -6.651 8.036 1.00 0.00 O ATOM 379 CB SER A 671 11.416 -4.945 8.365 1.00 0.00 C ATOM 380 OG SER A 671 12.780 -4.765 8.026 1.00 0.00 O ATOM 0 H SER A 671 10.084 -3.047 6.906 1.00 0.00 H new ATOM 0 HA SER A 671 10.985 -5.828 6.446 1.00 0.00 H new ATOM 0 HB2 SER A 671 11.071 -4.098 8.958 1.00 0.00 H new ATOM 0 HB3 SER A 671 11.307 -5.835 8.985 1.00 0.00 H new ATOM 0 HG SER A 671 12.876 -4.753 7.051 1.00 0.00 H new ATOM 386 N GLU A 672 8.139 -4.731 7.227 1.00 0.00 N ATOM 387 CA GLU A 672 6.761 -5.087 7.552 1.00 0.00 C ATOM 388 C GLU A 672 5.969 -5.367 6.280 1.00 0.00 C ATOM 389 O GLU A 672 6.347 -4.931 5.193 1.00 0.00 O ATOM 390 CB GLU A 672 6.082 -3.972 8.356 1.00 0.00 C ATOM 391 CG GLU A 672 7.019 -3.231 9.299 1.00 0.00 C ATOM 392 CD GLU A 672 7.290 -4.000 10.576 1.00 0.00 C ATOM 393 OE1 GLU A 672 6.344 -4.191 11.368 1.00 0.00 O ATOM 394 OE2 GLU A 672 8.452 -4.413 10.785 1.00 0.00 O ATOM 0 H GLU A 672 8.248 -3.818 6.785 1.00 0.00 H new ATOM 0 HA GLU A 672 6.782 -5.990 8.163 1.00 0.00 H new ATOM 0 HB2 GLU A 672 5.639 -3.256 7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 672 5.265 -4.402 8.935 1.00 0.00 H new ATOM 0 HG2 GLU A 672 7.963 -3.037 8.789 1.00 0.00 H new ATOM 0 HG3 GLU A 672 6.586 -2.262 9.548 1.00 0.00 H new ATOM 401 N THR A 673 4.883 -6.117 6.422 1.00 0.00 N ATOM 402 CA THR A 673 4.050 -6.480 5.283 1.00 0.00 C ATOM 403 C THR A 673 2.568 -6.264 5.580 1.00 0.00 C ATOM 404 O THR A 673 2.091 -6.555 6.674 1.00 0.00 O ATOM 405 CB THR A 673 4.303 -7.942 4.894 1.00 0.00 C ATOM 406 OG1 THR A 673 5.638 -8.117 4.459 1.00 0.00 O ATOM 407 CG2 THR A 673 3.393 -8.441 3.790 1.00 0.00 C ATOM 0 H THR A 673 4.559 -6.486 7.316 1.00 0.00 H new ATOM 0 HA THR A 673 4.320 -5.831 4.450 1.00 0.00 H new ATOM 0 HB THR A 673 4.098 -8.519 5.796 1.00 0.00 H new ATOM 0 HG1 THR A 673 6.176 -8.480 5.193 1.00 0.00 H new ATOM 0 HG21 THR A 673 3.628 -9.482 3.567 1.00 0.00 H new ATOM 0 HG22 THR A 673 2.355 -8.365 4.112 1.00 0.00 H new ATOM 0 HG23 THR A 673 3.541 -7.836 2.895 1.00 0.00 H new ATOM 415 N CYS A 674 1.845 -5.750 4.593 1.00 0.00 N ATOM 416 CA CYS A 674 0.417 -5.503 4.742 1.00 0.00 C ATOM 417 C CYS A 674 -0.341 -6.828 4.827 1.00 0.00 C ATOM 418 O CYS A 674 -0.484 -7.538 3.832 1.00 0.00 O ATOM 419 CB CYS A 674 -0.093 -4.673 3.563 1.00 0.00 C ATOM 420 SG CYS A 674 -1.882 -4.408 3.549 1.00 0.00 S ATOM 0 H CYS A 674 2.224 -5.496 3.681 1.00 0.00 H new ATOM 0 HA CYS A 674 0.247 -4.947 5.664 1.00 0.00 H new ATOM 0 HB2 CYS A 674 0.405 -3.703 3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 674 0.195 -5.167 2.635 1.00 0.00 H new ATOM 0 HG CYS A 674 -2.137 -3.189 3.177 1.00 0.00 H new ATOM 425 N SER A 675 -0.812 -7.157 6.027 1.00 0.00 N ATOM 426 CA SER A 675 -1.542 -8.402 6.254 1.00 0.00 C ATOM 427 C SER A 675 -2.894 -8.417 5.538 1.00 0.00 C ATOM 428 O SER A 675 -3.554 -9.455 5.476 1.00 0.00 O ATOM 429 CB SER A 675 -1.748 -8.625 7.752 1.00 0.00 C ATOM 430 OG SER A 675 -2.641 -7.667 8.293 1.00 0.00 O ATOM 0 H SER A 675 -0.701 -6.578 6.859 1.00 0.00 H new ATOM 0 HA SER A 675 -0.940 -9.211 5.840 1.00 0.00 H new ATOM 0 HB2 SER A 675 -2.139 -9.628 7.923 1.00 0.00 H new ATOM 0 HB3 SER A 675 -0.789 -8.564 8.267 1.00 0.00 H new ATOM 0 HG SER A 675 -2.142 -7.030 8.846 1.00 0.00 H new ATOM 436 N GLY A 676 -3.304 -7.273 4.999 1.00 0.00 N ATOM 437 CA GLY A 676 -4.575 -7.202 4.300 1.00 0.00 C ATOM 438 C GLY A 676 -4.506 -7.818 2.917 1.00 0.00 C ATOM 439 O GLY A 676 -5.355 -8.631 2.552 1.00 0.00 O ATOM 0 H GLY A 676 -2.782 -6.397 5.033 1.00 0.00 H new ATOM 0 HA2 GLY A 676 -5.338 -7.714 4.886 1.00 0.00 H new ATOM 0 HA3 GLY A 676 -4.883 -6.160 4.216 1.00 0.00 H new ATOM 443 N CYS A 677 -3.493 -7.440 2.149 1.00 0.00 N ATOM 444 CA CYS A 677 -3.316 -7.970 0.802 1.00 0.00 C ATOM 445 C CYS A 677 -2.088 -8.879 0.723 1.00 0.00 C ATOM 446 O CYS A 677 -1.897 -9.591 -0.263 1.00 0.00 O ATOM 447 CB CYS A 677 -3.187 -6.829 -0.207 1.00 0.00 C ATOM 448 SG CYS A 677 -1.836 -5.683 0.144 1.00 0.00 S ATOM 0 H CYS A 677 -2.781 -6.768 2.435 1.00 0.00 H new ATOM 0 HA CYS A 677 -4.197 -8.563 0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 677 -3.041 -7.252 -1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 677 -4.124 -6.273 -0.232 1.00 0.00 H new ATOM 0 HG CYS A 677 -1.923 -5.273 1.375 1.00 0.00 H new ATOM 453 N ASN A 678 -1.254 -8.845 1.763 1.00 0.00 N ATOM 454 CA ASN A 678 -0.046 -9.663 1.804 1.00 0.00 C ATOM 455 C ASN A 678 0.884 -9.323 0.641 1.00 0.00 C ATOM 456 O ASN A 678 1.697 -10.147 0.224 1.00 0.00 O ATOM 457 CB ASN A 678 -0.409 -11.149 1.768 1.00 0.00 C ATOM 458 CG ASN A 678 -0.319 -11.798 3.136 1.00 0.00 C ATOM 459 OD1 ASN A 678 -0.771 -11.237 4.132 1.00 0.00 O ATOM 460 ND2 ASN A 678 0.269 -12.988 3.188 1.00 0.00 N ATOM 0 H ASN A 678 -1.394 -8.260 2.586 1.00 0.00 H new ATOM 0 HA ASN A 678 0.477 -9.447 2.736 1.00 0.00 H new ATOM 0 HB2 ASN A 678 -1.421 -11.264 1.380 1.00 0.00 H new ATOM 0 HB3 ASN A 678 0.258 -11.667 1.078 1.00 0.00 H new ATOM 0 HD21 ASN A 678 0.360 -13.474 4.080 1.00 0.00 H new ATOM 0 HD22 ASN A 678 0.630 -13.416 2.335 1.00 0.00 H new ATOM 467 N THR A 679 0.746 -8.112 0.110 1.00 0.00 N ATOM 468 CA THR A 679 1.563 -7.677 -1.017 1.00 0.00 C ATOM 469 C THR A 679 2.353 -6.410 -0.696 1.00 0.00 C ATOM 470 O THR A 679 3.492 -6.247 -1.133 1.00 0.00 O ATOM 471 CB THR A 679 0.678 -7.437 -2.241 1.00 0.00 C ATOM 472 OG1 THR A 679 0.009 -8.627 -2.617 1.00 0.00 O ATOM 473 CG2 THR A 679 1.439 -6.938 -3.451 1.00 0.00 C ATOM 0 H THR A 679 0.078 -7.416 0.441 1.00 0.00 H new ATOM 0 HA THR A 679 2.280 -8.471 -1.228 1.00 0.00 H new ATOM 0 HB THR A 679 -0.027 -6.664 -1.935 1.00 0.00 H new ATOM 0 HG1 THR A 679 -0.587 -8.910 -1.892 1.00 0.00 H new ATOM 0 HG21 THR A 679 0.747 -6.790 -4.280 1.00 0.00 H new ATOM 0 HG22 THR A 679 1.925 -5.992 -3.211 1.00 0.00 H new ATOM 0 HG23 THR A 679 2.194 -7.672 -3.734 1.00 0.00 H new ATOM 481 N ALA A 680 1.732 -5.513 0.060 1.00 0.00 N ATOM 482 CA ALA A 680 2.366 -4.253 0.432 1.00 0.00 C ATOM 483 C ALA A 680 3.450 -4.456 1.486 1.00 0.00 C ATOM 484 O ALA A 680 3.414 -5.415 2.256 1.00 0.00 O ATOM 485 CB ALA A 680 1.321 -3.269 0.934 1.00 0.00 C ATOM 0 H ALA A 680 0.789 -5.634 0.428 1.00 0.00 H new ATOM 0 HA ALA A 680 2.844 -3.846 -0.459 1.00 0.00 H new ATOM 0 HB1 ALA A 680 1.806 -2.332 1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 680 0.590 -3.082 0.148 1.00 0.00 H new ATOM 0 HB3 ALA A 680 0.817 -3.686 1.806 1.00 0.00 H new ATOM 491 N ARG A 681 4.406 -3.534 1.515 1.00 0.00 N ATOM 492 CA ARG A 681 5.501 -3.592 2.475 1.00 0.00 C ATOM 493 C ARG A 681 5.796 -2.204 3.034 1.00 0.00 C ATOM 494 O ARG A 681 5.744 -1.211 2.309 1.00 0.00 O ATOM 495 CB ARG A 681 6.755 -4.162 1.811 1.00 0.00 C ATOM 496 CG ARG A 681 6.586 -5.590 1.321 1.00 0.00 C ATOM 497 CD ARG A 681 6.799 -6.592 2.443 1.00 0.00 C ATOM 498 NE ARG A 681 8.216 -6.880 2.658 1.00 0.00 N ATOM 499 CZ ARG A 681 8.677 -8.034 3.137 1.00 0.00 C ATOM 500 NH1 ARG A 681 7.842 -9.015 3.456 1.00 0.00 N ATOM 501 NH2 ARG A 681 9.982 -8.207 3.298 1.00 0.00 N ATOM 0 H ARG A 681 4.444 -2.735 0.882 1.00 0.00 H new ATOM 0 HA ARG A 681 5.205 -4.244 3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 681 7.031 -3.528 0.969 1.00 0.00 H new ATOM 0 HB3 ARG A 681 7.581 -4.125 2.521 1.00 0.00 H new ATOM 0 HG2 ARG A 681 5.587 -5.717 0.903 1.00 0.00 H new ATOM 0 HG3 ARG A 681 7.295 -5.786 0.517 1.00 0.00 H new ATOM 0 HD2 ARG A 681 6.364 -6.203 3.364 1.00 0.00 H new ATOM 0 HD3 ARG A 681 6.273 -7.517 2.208 1.00 0.00 H new ATOM 0 HE ARG A 681 8.893 -6.153 2.427 1.00 0.00 H new ATOM 0 HH11 ARG A 681 6.837 -8.889 3.335 1.00 0.00 H new ATOM 0 HH12 ARG A 681 8.205 -9.895 3.822 1.00 0.00 H new ATOM 0 HH21 ARG A 681 10.630 -7.457 3.055 1.00 0.00 H new ATOM 0 HH22 ARG A 681 10.338 -9.090 3.665 1.00 0.00 H new ATOM 515 N TYR A 682 6.109 -2.140 4.324 1.00 0.00 N ATOM 516 CA TYR A 682 6.413 -0.869 4.973 1.00 0.00 C ATOM 517 C TYR A 682 7.353 -1.079 6.156 1.00 0.00 C ATOM 518 O TYR A 682 7.316 -2.119 6.810 1.00 0.00 O ATOM 519 CB TYR A 682 5.126 -0.188 5.437 1.00 0.00 C ATOM 520 CG TYR A 682 4.241 0.267 4.299 1.00 0.00 C ATOM 521 CD1 TYR A 682 4.518 1.437 3.603 1.00 0.00 C ATOM 522 CD2 TYR A 682 3.130 -0.476 3.917 1.00 0.00 C ATOM 523 CE1 TYR A 682 3.714 1.855 2.560 1.00 0.00 C ATOM 524 CE2 TYR A 682 2.320 -0.064 2.875 1.00 0.00 C ATOM 525 CZ TYR A 682 2.616 1.102 2.200 1.00 0.00 C ATOM 526 OH TYR A 682 1.812 1.515 1.163 1.00 0.00 O ATOM 0 H TYR A 682 6.159 -2.951 4.940 1.00 0.00 H new ATOM 0 HA TYR A 682 6.910 -0.225 4.247 1.00 0.00 H new ATOM 0 HB2 TYR A 682 4.566 -0.878 6.069 1.00 0.00 H new ATOM 0 HB3 TYR A 682 5.382 0.673 6.054 1.00 0.00 H new ATOM 0 HD1 TYR A 682 5.376 2.030 3.882 1.00 0.00 H new ATOM 0 HD2 TYR A 682 2.896 -1.390 4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 682 3.944 2.767 2.029 1.00 0.00 H new ATOM 0 HE2 TYR A 682 1.460 -0.652 2.591 1.00 0.00 H new ATOM 0 HH TYR A 682 1.084 0.872 1.038 1.00 0.00 H new ATOM 536 N CYS A 683 8.196 -0.090 6.425 1.00 0.00 N ATOM 537 CA CYS A 683 9.141 -0.182 7.530 1.00 0.00 C ATOM 538 C CYS A 683 8.568 0.433 8.807 1.00 0.00 C ATOM 539 O CYS A 683 9.055 0.158 9.904 1.00 0.00 O ATOM 540 CB CYS A 683 10.466 0.494 7.163 1.00 0.00 C ATOM 541 SG CYS A 683 10.381 2.294 7.039 1.00 0.00 S ATOM 0 H CYS A 683 8.245 0.781 5.896 1.00 0.00 H new ATOM 0 HA CYS A 683 9.326 -1.239 7.720 1.00 0.00 H new ATOM 0 HB2 CYS A 683 11.214 0.229 7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 683 10.812 0.093 6.210 1.00 0.00 H new ATOM 0 HG CYS A 683 9.143 2.661 6.888 1.00 0.00 H new ATOM 546 N GLY A 684 7.536 1.266 8.668 1.00 0.00 N ATOM 547 CA GLY A 684 6.939 1.891 9.834 1.00 0.00 C ATOM 548 C GLY A 684 5.458 2.169 9.661 1.00 0.00 C ATOM 549 O GLY A 684 4.990 2.413 8.548 1.00 0.00 O ATOM 0 H GLY A 684 7.108 1.516 7.777 1.00 0.00 H new ATOM 0 HA2 GLY A 684 7.084 1.245 10.700 1.00 0.00 H new ATOM 0 HA3 GLY A 684 7.457 2.827 10.044 1.00 0.00 H new ATOM 553 N SER A 685 4.721 2.127 10.768 1.00 0.00 N ATOM 554 CA SER A 685 3.281 2.370 10.748 1.00 0.00 C ATOM 555 C SER A 685 2.940 3.655 9.998 1.00 0.00 C ATOM 556 O SER A 685 1.875 3.765 9.392 1.00 0.00 O ATOM 557 CB SER A 685 2.736 2.440 12.175 1.00 0.00 C ATOM 558 OG SER A 685 1.453 3.042 12.205 1.00 0.00 O ATOM 0 H SER A 685 5.099 1.926 11.694 1.00 0.00 H new ATOM 0 HA SER A 685 2.812 1.538 10.222 1.00 0.00 H new ATOM 0 HB2 SER A 685 2.679 1.436 12.595 1.00 0.00 H new ATOM 0 HB3 SER A 685 3.422 3.009 12.802 1.00 0.00 H new ATOM 0 HG SER A 685 1.128 3.073 13.129 1.00 0.00 H new ATOM 564 N PHE A 686 3.847 4.627 10.039 1.00 0.00 N ATOM 565 CA PHE A 686 3.626 5.897 9.355 1.00 0.00 C ATOM 566 C PHE A 686 3.774 5.724 7.847 1.00 0.00 C ATOM 567 O PHE A 686 3.071 6.368 7.067 1.00 0.00 O ATOM 568 CB PHE A 686 4.597 6.965 9.868 1.00 0.00 C ATOM 569 CG PHE A 686 6.040 6.679 9.562 1.00 0.00 C ATOM 570 CD1 PHE A 686 6.779 5.826 10.365 1.00 0.00 C ATOM 571 CD2 PHE A 686 6.660 7.272 8.472 1.00 0.00 C ATOM 572 CE1 PHE A 686 8.107 5.567 10.087 1.00 0.00 C ATOM 573 CE2 PHE A 686 7.988 7.017 8.190 1.00 0.00 C ATOM 574 CZ PHE A 686 8.714 6.164 8.999 1.00 0.00 C ATOM 0 H PHE A 686 4.736 4.561 10.535 1.00 0.00 H new ATOM 0 HA PHE A 686 2.609 6.227 9.568 1.00 0.00 H new ATOM 0 HB2 PHE A 686 4.327 7.926 9.430 1.00 0.00 H new ATOM 0 HB3 PHE A 686 4.478 7.061 10.947 1.00 0.00 H new ATOM 0 HD1 PHE A 686 6.311 5.358 11.219 1.00 0.00 H new ATOM 0 HD2 PHE A 686 6.098 7.941 7.837 1.00 0.00 H new ATOM 0 HE1 PHE A 686 8.671 4.898 10.720 1.00 0.00 H new ATOM 0 HE2 PHE A 686 8.459 7.484 7.338 1.00 0.00 H new ATOM 0 HZ PHE A 686 9.753 5.965 8.781 1.00 0.00 H new ATOM 584 N CYS A 687 4.697 4.859 7.440 1.00 0.00 N ATOM 585 CA CYS A 687 4.943 4.613 6.024 1.00 0.00 C ATOM 586 C CYS A 687 3.720 4.010 5.344 1.00 0.00 C ATOM 587 O CYS A 687 3.370 4.392 4.227 1.00 0.00 O ATOM 588 CB CYS A 687 6.142 3.685 5.852 1.00 0.00 C ATOM 589 SG CYS A 687 7.622 4.240 6.727 1.00 0.00 S ATOM 0 H CYS A 687 5.287 4.317 8.071 1.00 0.00 H new ATOM 0 HA CYS A 687 5.156 5.572 5.551 1.00 0.00 H new ATOM 0 HB2 CYS A 687 5.873 2.690 6.206 1.00 0.00 H new ATOM 0 HB3 CYS A 687 6.371 3.595 4.790 1.00 0.00 H new ATOM 0 HG CYS A 687 7.308 5.201 7.545 1.00 0.00 H new ATOM 594 N GLN A 688 3.074 3.066 6.017 1.00 0.00 N ATOM 595 CA GLN A 688 1.896 2.417 5.462 1.00 0.00 C ATOM 596 C GLN A 688 0.751 3.415 5.299 1.00 0.00 C ATOM 597 O GLN A 688 0.001 3.354 4.326 1.00 0.00 O ATOM 598 CB GLN A 688 1.470 1.229 6.329 1.00 0.00 C ATOM 599 CG GLN A 688 0.920 1.609 7.694 1.00 0.00 C ATOM 600 CD GLN A 688 -0.465 1.045 7.936 1.00 0.00 C ATOM 601 OE1 GLN A 688 -1.317 1.696 8.538 1.00 0.00 O ATOM 602 NE2 GLN A 688 -0.694 -0.178 7.471 1.00 0.00 N ATOM 0 H GLN A 688 3.345 2.735 6.943 1.00 0.00 H new ATOM 0 HA GLN A 688 2.152 2.037 4.473 1.00 0.00 H new ATOM 0 HB2 GLN A 688 0.713 0.657 5.793 1.00 0.00 H new ATOM 0 HB3 GLN A 688 2.328 0.571 6.467 1.00 0.00 H new ATOM 0 HG2 GLN A 688 1.597 1.248 8.469 1.00 0.00 H new ATOM 0 HG3 GLN A 688 0.887 2.695 7.780 1.00 0.00 H new ATOM 0 HE21 GLN A 688 0.042 -0.682 6.977 1.00 0.00 H new ATOM 0 HE22 GLN A 688 -1.606 -0.613 7.608 1.00 0.00 H new ATOM 611 N HIS A 689 0.622 4.335 6.251 1.00 0.00 N ATOM 612 CA HIS A 689 -0.430 5.346 6.206 1.00 0.00 C ATOM 613 C HIS A 689 -0.176 6.366 5.100 1.00 0.00 C ATOM 614 O HIS A 689 -1.109 6.833 4.447 1.00 0.00 O ATOM 615 CB HIS A 689 -0.535 6.061 7.554 1.00 0.00 C ATOM 616 CG HIS A 689 -1.520 5.431 8.484 1.00 0.00 C ATOM 617 ND1 HIS A 689 -2.199 4.264 8.391 1.00 0.00 N flip ATOM 618 CD2 HIS A 689 -1.910 6.005 9.675 1.00 0.00 C flip ATOM 619 CE1 HIS A 689 -2.979 4.156 9.515 1.00 0.00 C flip ATOM 620 NE2 HIS A 689 -2.787 5.219 10.275 1.00 0.00 N flip ATOM 0 H HIS A 689 1.234 4.401 7.064 1.00 0.00 H new ATOM 0 HA HIS A 689 -1.370 4.837 5.991 1.00 0.00 H new ATOM 0 HB2 HIS A 689 0.446 6.072 8.029 1.00 0.00 H new ATOM 0 HB3 HIS A 689 -0.819 7.100 7.385 1.00 0.00 H new ATOM 0 HD2 HIS A 689 -1.554 6.950 10.058 1.00 0.00 H new ATOM 0 HE1 HIS A 689 -3.643 3.335 9.741 1.00 0.00 H new ATOM 0 HE2 HIS A 689 -3.238 5.402 11.171 1.00 0.00 H new ATOM 629 N LYS A 690 1.091 6.713 4.900 1.00 0.00 N ATOM 630 CA LYS A 690 1.468 7.686 3.878 1.00 0.00 C ATOM 631 C LYS A 690 0.987 7.251 2.497 1.00 0.00 C ATOM 632 O LYS A 690 0.318 8.004 1.790 1.00 0.00 O ATOM 633 CB LYS A 690 2.989 7.865 3.861 1.00 0.00 C ATOM 634 CG LYS A 690 3.448 9.221 3.343 1.00 0.00 C ATOM 635 CD LYS A 690 2.850 9.540 1.980 1.00 0.00 C ATOM 636 CE LYS A 690 3.214 8.489 0.939 1.00 0.00 C ATOM 637 NZ LYS A 690 4.030 9.063 -0.166 1.00 0.00 N ATOM 0 H LYS A 690 1.875 6.335 5.432 1.00 0.00 H new ATOM 0 HA LYS A 690 0.991 8.635 4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 690 3.372 7.725 4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 690 3.429 7.083 3.242 1.00 0.00 H new ATOM 0 HG2 LYS A 690 3.164 9.996 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 690 4.536 9.234 3.274 1.00 0.00 H new ATOM 0 HD2 LYS A 690 1.765 9.605 2.066 1.00 0.00 H new ATOM 0 HD3 LYS A 690 3.203 10.517 1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 690 3.767 7.681 1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 690 2.303 8.053 0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 690 4.257 8.317 -0.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 690 3.492 9.817 -0.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 690 4.911 9.457 0.221 1.00 0.00 H new ATOM 651 N ASP A 691 1.332 6.023 2.128 1.00 0.00 N ATOM 652 CA ASP A 691 0.933 5.480 0.835 1.00 0.00 C ATOM 653 C ASP A 691 -0.467 4.872 0.902 1.00 0.00 C ATOM 654 O ASP A 691 -1.047 4.521 -0.124 1.00 0.00 O ATOM 655 CB ASP A 691 1.936 4.423 0.372 1.00 0.00 C ATOM 656 CG ASP A 691 3.063 5.016 -0.452 1.00 0.00 C ATOM 657 OD1 ASP A 691 3.752 5.926 0.053 1.00 0.00 O ATOM 658 OD2 ASP A 691 3.254 4.570 -1.603 1.00 0.00 O ATOM 0 H ASP A 691 1.885 5.387 2.703 1.00 0.00 H new ATOM 0 HA ASP A 691 0.918 6.300 0.117 1.00 0.00 H new ATOM 0 HB2 ASP A 691 2.354 3.917 1.242 1.00 0.00 H new ATOM 0 HB3 ASP A 691 1.417 3.667 -0.218 1.00 0.00 H new ATOM 663 N TRP A 692 -1.003 4.738 2.117 1.00 0.00 N ATOM 664 CA TRP A 692 -2.329 4.162 2.315 1.00 0.00 C ATOM 665 C TRP A 692 -3.346 4.724 1.324 1.00 0.00 C ATOM 666 O TRP A 692 -4.131 3.975 0.744 1.00 0.00 O ATOM 667 CB TRP A 692 -2.807 4.404 3.749 1.00 0.00 C ATOM 668 CG TRP A 692 -4.157 3.821 4.038 1.00 0.00 C ATOM 669 CD1 TRP A 692 -5.178 4.419 4.721 1.00 0.00 C ATOM 670 CD2 TRP A 692 -4.635 2.525 3.655 1.00 0.00 C ATOM 671 NE1 TRP A 692 -6.260 3.575 4.784 1.00 0.00 N ATOM 672 CE2 TRP A 692 -5.951 2.407 4.138 1.00 0.00 C ATOM 673 CE3 TRP A 692 -4.078 1.452 2.952 1.00 0.00 C ATOM 674 CZ2 TRP A 692 -6.720 1.263 3.938 1.00 0.00 C ATOM 675 CZ3 TRP A 692 -4.842 0.317 2.755 1.00 0.00 C ATOM 676 CH2 TRP A 692 -6.150 0.230 3.245 1.00 0.00 C ATOM 0 H TRP A 692 -0.536 5.022 2.978 1.00 0.00 H new ATOM 0 HA TRP A 692 -2.248 3.090 2.138 1.00 0.00 H new ATOM 0 HB2 TRP A 692 -2.081 3.979 4.442 1.00 0.00 H new ATOM 0 HB3 TRP A 692 -2.836 5.477 3.937 1.00 0.00 H new ATOM 0 HD1 TRP A 692 -5.140 5.410 5.149 1.00 0.00 H new ATOM 0 HE1 TRP A 692 -7.149 3.784 5.238 1.00 0.00 H new ATOM 0 HE3 TRP A 692 -3.069 1.509 2.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 692 -7.729 1.194 4.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 692 -4.422 -0.518 2.213 1.00 0.00 H new ATOM 0 HH2 TRP A 692 -6.721 -0.670 3.073 1.00 0.00 H new ATOM 687 N GLU A 693 -3.340 6.043 1.137 1.00 0.00 N ATOM 688 CA GLU A 693 -4.275 6.690 0.221 1.00 0.00 C ATOM 689 C GLU A 693 -4.228 6.048 -1.164 1.00 0.00 C ATOM 690 O GLU A 693 -5.262 5.851 -1.802 1.00 0.00 O ATOM 691 CB GLU A 693 -3.977 8.194 0.130 1.00 0.00 C ATOM 692 CG GLU A 693 -3.358 8.636 -1.189 1.00 0.00 C ATOM 693 CD GLU A 693 -3.000 10.109 -1.201 1.00 0.00 C ATOM 694 OE1 GLU A 693 -2.362 10.574 -0.233 1.00 0.00 O ATOM 695 OE2 GLU A 693 -3.358 10.799 -2.179 1.00 0.00 O ATOM 0 H GLU A 693 -2.699 6.682 1.607 1.00 0.00 H new ATOM 0 HA GLU A 693 -5.282 6.555 0.615 1.00 0.00 H new ATOM 0 HB2 GLU A 693 -4.905 8.745 0.284 1.00 0.00 H new ATOM 0 HB3 GLU A 693 -3.304 8.468 0.943 1.00 0.00 H new ATOM 0 HG2 GLU A 693 -2.461 8.047 -1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 693 -4.055 8.429 -2.001 1.00 0.00 H new ATOM 702 N LYS A 694 -3.025 5.726 -1.625 1.00 0.00 N ATOM 703 CA LYS A 694 -2.849 5.110 -2.933 1.00 0.00 C ATOM 704 C LYS A 694 -2.969 3.590 -2.854 1.00 0.00 C ATOM 705 O LYS A 694 -3.657 2.969 -3.665 1.00 0.00 O ATOM 706 CB LYS A 694 -1.488 5.492 -3.518 1.00 0.00 C ATOM 707 CG LYS A 694 -1.403 6.942 -3.968 1.00 0.00 C ATOM 708 CD LYS A 694 0.031 7.351 -4.261 1.00 0.00 C ATOM 709 CE LYS A 694 0.905 7.240 -3.022 1.00 0.00 C ATOM 710 NZ LYS A 694 2.218 7.920 -3.204 1.00 0.00 N ATOM 0 H LYS A 694 -2.157 5.882 -1.112 1.00 0.00 H new ATOM 0 HA LYS A 694 -3.641 5.480 -3.584 1.00 0.00 H new ATOM 0 HB2 LYS A 694 -0.716 5.306 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 694 -1.272 4.844 -4.367 1.00 0.00 H new ATOM 0 HG2 LYS A 694 -2.012 7.083 -4.861 1.00 0.00 H new ATOM 0 HG3 LYS A 694 -1.816 7.589 -3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 694 0.436 6.720 -5.052 1.00 0.00 H new ATOM 0 HD3 LYS A 694 0.050 8.376 -4.631 1.00 0.00 H new ATOM 0 HE2 LYS A 694 0.384 7.678 -2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 694 1.070 6.188 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 694 2.783 7.821 -2.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 694 2.727 7.486 -4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 694 2.062 8.929 -3.402 1.00 0.00 H new ATOM 724 N HIS A 695 -2.273 2.995 -1.890 1.00 0.00 N ATOM 725 CA HIS A 695 -2.273 1.546 -1.723 1.00 0.00 C ATOM 726 C HIS A 695 -3.672 0.983 -1.477 1.00 0.00 C ATOM 727 O HIS A 695 -4.017 -0.072 -2.007 1.00 0.00 O ATOM 728 CB HIS A 695 -1.350 1.145 -0.572 1.00 0.00 C ATOM 729 CG HIS A 695 -1.307 -0.333 -0.339 1.00 0.00 C ATOM 730 ND1 HIS A 695 -0.888 -1.245 -1.281 1.00 0.00 N ATOM 731 CD2 HIS A 695 -1.659 -1.057 0.753 1.00 0.00 C ATOM 732 CE1 HIS A 695 -1.000 -2.468 -0.749 1.00 0.00 C ATOM 733 NE2 HIS A 695 -1.464 -2.409 0.487 1.00 0.00 N ATOM 0 H HIS A 695 -1.700 3.496 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 695 -1.908 1.122 -2.658 1.00 0.00 H new ATOM 0 HB2 HIS A 695 -0.342 1.503 -0.781 1.00 0.00 H new ATOM 0 HB3 HIS A 695 -1.681 1.641 0.340 1.00 0.00 H new ATOM 0 HD2 HIS A 695 -2.031 -0.649 1.681 1.00 0.00 H new ATOM 0 HE1 HIS A 695 -0.745 -3.383 -1.263 1.00 0.00 H new ATOM 0 HE2 HIS A 695 -1.642 -3.192 1.116 1.00 0.00 H new ATOM 741 N HIS A 696 -4.469 1.662 -0.658 1.00 0.00 N ATOM 742 CA HIS A 696 -5.812 1.196 -0.334 1.00 0.00 C ATOM 743 C HIS A 696 -6.656 0.945 -1.580 1.00 0.00 C ATOM 744 O HIS A 696 -7.520 0.068 -1.571 1.00 0.00 O ATOM 745 CB HIS A 696 -6.524 2.138 0.645 1.00 0.00 C ATOM 746 CG HIS A 696 -6.998 3.430 0.064 1.00 0.00 C ATOM 747 ND1 HIS A 696 -6.727 4.702 0.429 1.00 0.00 N flip ATOM 748 CD2 HIS A 696 -7.887 3.517 -0.987 1.00 0.00 C flip ATOM 749 CE1 HIS A 696 -7.447 5.528 -0.394 1.00 0.00 C flip ATOM 750 NE2 HIS A 696 -8.139 4.790 -1.239 1.00 0.00 N flip ATOM 0 H HIS A 696 -4.207 2.538 -0.206 1.00 0.00 H new ATOM 0 HA HIS A 696 -5.692 0.235 0.166 1.00 0.00 H new ATOM 0 HB2 HIS A 696 -7.381 1.614 1.068 1.00 0.00 H new ATOM 0 HB3 HIS A 696 -5.846 2.358 1.469 1.00 0.00 H new ATOM 0 HD1 HIS A 696 -6.101 4.994 1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 696 -8.310 2.678 -1.520 1.00 0.00 H new ATOM 0 HE1 HIS A 696 -7.447 6.607 -0.356 1.00 0.00 H new ATOM 759 N HIS A 697 -6.397 1.675 -2.665 1.00 0.00 N ATOM 760 CA HIS A 697 -7.142 1.454 -3.901 1.00 0.00 C ATOM 761 C HIS A 697 -6.913 0.028 -4.391 1.00 0.00 C ATOM 762 O HIS A 697 -7.785 -0.574 -5.020 1.00 0.00 O ATOM 763 CB HIS A 697 -6.699 2.424 -5.003 1.00 0.00 C ATOM 764 CG HIS A 697 -6.715 3.870 -4.614 1.00 0.00 C ATOM 765 ND1 HIS A 697 -5.728 4.795 -4.630 1.00 0.00 N flip ATOM 766 CD2 HIS A 697 -7.846 4.525 -4.176 1.00 0.00 C flip ATOM 767 CE1 HIS A 697 -6.274 5.981 -4.209 1.00 0.00 C flip ATOM 768 NE2 HIS A 697 -7.552 5.793 -3.942 1.00 0.00 N flip ATOM 0 H HIS A 697 -5.691 2.410 -2.713 1.00 0.00 H new ATOM 0 HA HIS A 697 -8.197 1.622 -3.686 1.00 0.00 H new ATOM 0 HB2 HIS A 697 -5.689 2.158 -5.316 1.00 0.00 H new ATOM 0 HB3 HIS A 697 -7.348 2.288 -5.868 1.00 0.00 H new ATOM 0 HD2 HIS A 697 -8.818 4.074 -4.045 1.00 0.00 H new ATOM 0 HE1 HIS A 697 -5.744 6.917 -4.112 1.00 0.00 H new ATOM 0 HE2 HIS A 697 -8.203 6.505 -3.611 1.00 0.00 H new ATOM 777 N ILE A 698 -5.723 -0.501 -4.111 1.00 0.00 N ATOM 778 CA ILE A 698 -5.357 -1.848 -4.535 1.00 0.00 C ATOM 779 C ILE A 698 -5.712 -2.889 -3.478 1.00 0.00 C ATOM 780 O ILE A 698 -6.403 -3.865 -3.765 1.00 0.00 O ATOM 781 CB ILE A 698 -3.845 -1.966 -4.836 1.00 0.00 C ATOM 782 CG1 ILE A 698 -3.297 -0.675 -5.452 1.00 0.00 C ATOM 783 CG2 ILE A 698 -3.584 -3.146 -5.761 1.00 0.00 C ATOM 784 CD1 ILE A 698 -1.786 -0.574 -5.391 1.00 0.00 C ATOM 0 H ILE A 698 -4.994 -0.013 -3.590 1.00 0.00 H new ATOM 0 HA ILE A 698 -5.927 -2.038 -5.445 1.00 0.00 H new ATOM 0 HB ILE A 698 -3.326 -2.132 -3.892 1.00 0.00 H new ATOM 0 HG12 ILE A 698 -3.616 -0.613 -6.492 1.00 0.00 H new ATOM 0 HG13 ILE A 698 -3.732 0.180 -4.934 1.00 0.00 H new ATOM 0 HG21 ILE A 698 -2.516 -3.219 -5.966 1.00 0.00 H new ATOM 0 HG22 ILE A 698 -3.925 -4.065 -5.284 1.00 0.00 H new ATOM 0 HG23 ILE A 698 -4.124 -3.001 -6.697 1.00 0.00 H new ATOM 0 HD11 ILE A 698 -1.465 0.364 -5.844 1.00 0.00 H new ATOM 0 HD12 ILE A 698 -1.461 -0.604 -4.351 1.00 0.00 H new ATOM 0 HD13 ILE A 698 -1.343 -1.409 -5.934 1.00 0.00 H new ATOM 796 N CYS A 699 -5.216 -2.677 -2.258 1.00 0.00 N ATOM 797 CA CYS A 699 -5.451 -3.587 -1.136 1.00 0.00 C ATOM 798 C CYS A 699 -6.851 -4.195 -1.160 1.00 0.00 C ATOM 799 O CYS A 699 -7.783 -3.621 -1.726 1.00 0.00 O ATOM 800 CB CYS A 699 -5.238 -2.849 0.186 1.00 0.00 C ATOM 801 SG CYS A 699 -4.845 -3.929 1.582 1.00 0.00 S ATOM 0 H CYS A 699 -4.640 -1.870 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 699 -4.736 -4.405 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 699 -4.431 -2.128 0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 699 -6.138 -2.282 0.422 1.00 0.00 H new ATOM 0 HG CYS A 699 -3.608 -3.746 1.938 1.00 0.00 H new