USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 305 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 675 TYR OH : rot 180:sc= -0.524 USER MOD Set 1.2: A 690 SER OG : rot -173:sc= 0.566! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 660 THR OG1 : rot 98:sc= 1.12 USER MOD Single : A 662 TYR OH : rot 30:sc= -0.317 USER MOD Single : A 663 THR OG1 : rot 180:sc= -0.655 USER MOD Single : A 666 GLN : amide:sc= 0.597 K(o=0.6,f=-7.3!) USER MOD Single : A 669 THR OG1 : rot 34:sc= 0.561 USER MOD Single : A 674 THR OG1 : rot 33:sc= 0.816 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot -92:sc= 0.471 USER MOD Single : A 679 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 HIS : no HE2:sc= -4.25! C(o=-4.2!,f=-7.5!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 179:sc= 1.48 USER MOD Single : A 691 ASN : amide:sc= -3.9! C(o=-3.9!,f=-6!) USER MOD Single : A 697 GLN :FLIP amide:sc= 0 F(o=-0.95,f=0) USER MOD Single : A 699 GLN : amide:sc= -0.531 K(o=-0.53,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -4.790 -4.932 -0.965 1.00 0.00 N ATOM 11 CA TRP A 656 -3.621 -5.015 -0.042 1.00 0.00 C ATOM 12 C TRP A 656 -3.762 -6.227 0.883 1.00 0.00 C ATOM 13 O TRP A 656 -4.850 -6.703 1.139 1.00 0.00 O ATOM 14 CB TRP A 656 -3.654 -3.720 0.767 1.00 0.00 C ATOM 15 CG TRP A 656 -2.670 -3.814 1.890 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.351 -3.524 1.790 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.897 -4.221 3.270 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.756 -3.727 3.022 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.666 -4.156 3.966 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.039 -4.635 3.981 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.571 -4.491 5.317 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.945 -4.972 5.342 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.714 -4.900 6.008 1.00 0.00 C ATOM 0 HA TRP A 656 -2.681 -5.132 -0.581 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.413 -2.871 0.127 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.656 -3.548 1.160 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -0.847 -3.189 0.896 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.235 -3.578 3.210 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.993 -4.694 3.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.620 -4.434 5.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.827 -5.289 5.878 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.649 -5.160 7.054 1.00 0.00 H new ATOM 34 N GLN A 657 -2.668 -6.728 1.388 1.00 0.00 N ATOM 35 CA GLN A 657 -2.735 -7.906 2.299 1.00 0.00 C ATOM 36 C GLN A 657 -1.550 -7.887 3.268 1.00 0.00 C ATOM 37 O GLN A 657 -0.405 -7.934 2.863 1.00 0.00 O ATOM 38 CB GLN A 657 -2.656 -9.122 1.375 1.00 0.00 C ATOM 39 CG GLN A 657 -4.058 -9.698 1.168 1.00 0.00 C ATOM 40 CD GLN A 657 -4.212 -10.974 1.999 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.397 -10.915 3.198 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.145 -12.135 1.406 1.00 0.00 N ATOM 0 H GLN A 657 -1.729 -6.372 1.209 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.641 -7.914 2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -2.224 -8.836 0.416 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.001 -9.878 1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.811 -8.966 1.462 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -4.221 -9.916 0.113 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -3.990 -12.185 0.399 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.248 -12.992 1.950 1.00 0.00 H new ATOM 51 N VAL A 658 -1.813 -7.815 4.545 1.00 0.00 N ATOM 52 CA VAL A 658 -0.696 -7.790 5.533 1.00 0.00 C ATOM 53 C VAL A 658 0.273 -8.943 5.266 1.00 0.00 C ATOM 54 O VAL A 658 -0.108 -9.990 4.782 1.00 0.00 O ATOM 55 CB VAL A 658 -1.365 -7.959 6.897 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.292 -9.175 6.866 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.288 -8.164 7.966 1.00 0.00 C ATOM 0 H VAL A 658 -2.750 -7.773 4.946 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.117 -6.868 5.475 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.947 -7.068 7.131 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.768 -9.294 7.839 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.057 -9.030 6.103 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.712 -10.068 6.634 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -0.761 -8.285 8.941 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.293 -9.056 7.731 1.00 0.00 H new ATOM 0 HG23 VAL A 658 0.372 -7.297 7.988 1.00 0.00 H new ATOM 67 N ASN A 659 1.526 -8.757 5.577 1.00 0.00 N ATOM 68 CA ASN A 659 2.524 -9.840 5.341 1.00 0.00 C ATOM 69 C ASN A 659 2.589 -10.177 3.849 1.00 0.00 C ATOM 70 O ASN A 659 2.467 -11.320 3.455 1.00 0.00 O ATOM 71 CB ASN A 659 2.009 -11.036 6.143 1.00 0.00 C ATOM 72 CG ASN A 659 3.195 -11.834 6.687 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.083 -12.207 5.947 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.248 -12.115 7.962 1.00 0.00 N ATOM 0 H ASN A 659 1.903 -7.901 5.985 1.00 0.00 H new ATOM 0 HA ASN A 659 3.530 -9.552 5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.380 -10.693 6.965 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.389 -11.671 5.511 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.034 -12.647 8.335 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.503 -11.802 8.585 1.00 0.00 H new ATOM 81 N THR A 660 2.777 -9.190 3.016 1.00 0.00 N ATOM 82 CA THR A 660 2.849 -9.455 1.549 1.00 0.00 C ATOM 83 C THR A 660 3.936 -8.591 0.903 1.00 0.00 C ATOM 84 O THR A 660 4.098 -7.433 1.231 1.00 0.00 O ATOM 85 CB THR A 660 1.467 -9.076 1.012 1.00 0.00 C ATOM 86 OG1 THR A 660 0.495 -9.971 1.540 1.00 0.00 O ATOM 87 CG2 THR A 660 1.467 -9.156 -0.516 1.00 0.00 C ATOM 0 H THR A 660 2.884 -8.212 3.286 1.00 0.00 H new ATOM 0 HA THR A 660 3.102 -10.492 1.329 1.00 0.00 H new ATOM 0 HB THR A 660 1.226 -8.057 1.315 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.056 -9.559 2.313 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.481 -8.885 -0.895 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.211 -8.467 -0.916 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.709 -10.172 -0.827 1.00 0.00 H new ATOM 95 N ALA A 661 4.685 -9.146 -0.013 1.00 0.00 N ATOM 96 CA ALA A 661 5.763 -8.358 -0.678 1.00 0.00 C ATOM 97 C ALA A 661 5.165 -7.424 -1.737 1.00 0.00 C ATOM 98 O ALA A 661 4.216 -7.766 -2.415 1.00 0.00 O ATOM 99 CB ALA A 661 6.668 -9.403 -1.332 1.00 0.00 C ATOM 0 H ALA A 661 4.596 -10.112 -0.329 1.00 0.00 H new ATOM 0 HA ALA A 661 6.308 -7.728 0.025 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.490 -8.903 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.069 -10.068 -0.567 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.092 -9.984 -2.052 1.00 0.00 H new ATOM 105 N TYR A 662 5.714 -6.249 -1.883 1.00 0.00 N ATOM 106 CA TYR A 662 5.179 -5.292 -2.896 1.00 0.00 C ATOM 107 C TYR A 662 6.330 -4.603 -3.635 1.00 0.00 C ATOM 108 O TYR A 662 7.391 -4.385 -3.084 1.00 0.00 O ATOM 109 CB TYR A 662 4.375 -4.271 -2.090 1.00 0.00 C ATOM 110 CG TYR A 662 3.021 -4.846 -1.754 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.136 -5.199 -2.780 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.651 -5.028 -0.416 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.880 -5.733 -2.469 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.395 -5.562 -0.105 1.00 0.00 C ATOM 115 CZ TYR A 662 0.510 -5.915 -1.130 1.00 0.00 C ATOM 116 OH TYR A 662 -0.727 -6.442 -0.823 1.00 0.00 O ATOM 0 H TYR A 662 6.511 -5.909 -1.344 1.00 0.00 H new ATOM 0 HA TYR A 662 4.569 -5.789 -3.651 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.909 -4.013 -1.176 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.259 -3.351 -2.662 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.423 -5.059 -3.812 1.00 0.00 H new ATOM 0 HD2 TYR A 662 3.334 -4.757 0.375 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.197 -6.004 -3.260 1.00 0.00 H new ATOM 0 HE2 TYR A 662 1.109 -5.702 0.927 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.011 -7.048 -1.539 1.00 0.00 H new ATOM 126 N THR A 663 6.128 -4.256 -4.877 1.00 0.00 N ATOM 127 CA THR A 663 7.212 -3.577 -5.645 1.00 0.00 C ATOM 128 C THR A 663 6.961 -2.066 -5.686 1.00 0.00 C ATOM 129 O THR A 663 5.975 -1.578 -5.168 1.00 0.00 O ATOM 130 CB THR A 663 7.137 -4.172 -7.052 1.00 0.00 C ATOM 131 OG1 THR A 663 5.815 -4.033 -7.554 1.00 0.00 O ATOM 132 CG2 THR A 663 7.513 -5.654 -7.004 1.00 0.00 C ATOM 0 H THR A 663 5.262 -4.412 -5.393 1.00 0.00 H new ATOM 0 HA THR A 663 8.193 -3.725 -5.194 1.00 0.00 H new ATOM 0 HB THR A 663 7.832 -3.645 -7.706 1.00 0.00 H new ATOM 0 HG1 THR A 663 5.766 -4.412 -8.456 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.459 -6.076 -8.008 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.528 -5.760 -6.620 1.00 0.00 H new ATOM 0 HG23 THR A 663 6.821 -6.184 -6.350 1.00 0.00 H new ATOM 140 N ALA A 664 7.842 -1.323 -6.296 1.00 0.00 N ATOM 141 CA ALA A 664 7.649 0.153 -6.366 1.00 0.00 C ATOM 142 C ALA A 664 6.690 0.507 -7.505 1.00 0.00 C ATOM 143 O ALA A 664 6.835 0.044 -8.617 1.00 0.00 O ATOM 144 CB ALA A 664 9.038 0.726 -6.643 1.00 0.00 C ATOM 0 H ALA A 664 8.686 -1.673 -6.749 1.00 0.00 H new ATOM 0 HA ALA A 664 7.219 0.554 -5.448 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.977 1.812 -6.708 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.714 0.449 -5.834 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.415 0.326 -7.584 1.00 0.00 H new ATOM 150 N GLY A 665 5.714 1.327 -7.236 1.00 0.00 N ATOM 151 CA GLY A 665 4.750 1.711 -8.304 1.00 0.00 C ATOM 152 C GLY A 665 3.630 0.672 -8.383 1.00 0.00 C ATOM 153 O GLY A 665 3.022 0.480 -9.417 1.00 0.00 O ATOM 0 H GLY A 665 5.542 1.748 -6.323 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.332 2.696 -8.094 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.263 1.781 -9.263 1.00 0.00 H new ATOM 157 N GLN A 666 3.347 0.001 -7.298 1.00 0.00 N ATOM 158 CA GLN A 666 2.260 -1.021 -7.318 1.00 0.00 C ATOM 159 C GLN A 666 0.923 -0.363 -6.971 1.00 0.00 C ATOM 160 O GLN A 666 0.847 0.832 -6.765 1.00 0.00 O ATOM 161 CB GLN A 666 2.649 -2.047 -6.253 1.00 0.00 C ATOM 162 CG GLN A 666 2.912 -3.400 -6.921 1.00 0.00 C ATOM 163 CD GLN A 666 1.692 -4.306 -6.740 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.587 -3.831 -6.572 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.847 -5.602 -6.770 1.00 0.00 N ATOM 0 H GLN A 666 3.820 0.116 -6.402 1.00 0.00 H new ATOM 0 HA GLN A 666 2.146 -1.485 -8.298 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.539 -1.714 -5.719 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.852 -2.142 -5.516 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.119 -3.259 -7.982 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.794 -3.868 -6.483 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.775 -6.002 -6.911 1.00 0.00 H new ATOM 0 HE22 GLN A 666 1.040 -6.215 -6.652 1.00 0.00 H new ATOM 174 N LEU A 667 -0.135 -1.125 -6.908 1.00 0.00 N ATOM 175 CA LEU A 667 -1.457 -0.520 -6.579 1.00 0.00 C ATOM 176 C LEU A 667 -2.282 -1.458 -5.694 1.00 0.00 C ATOM 177 O LEU A 667 -2.912 -2.383 -6.168 1.00 0.00 O ATOM 178 CB LEU A 667 -2.142 -0.316 -7.931 1.00 0.00 C ATOM 179 CG LEU A 667 -1.633 0.979 -8.566 1.00 0.00 C ATOM 180 CD1 LEU A 667 -1.743 0.879 -10.089 1.00 0.00 C ATOM 181 CD2 LEU A 667 -2.481 2.153 -8.070 1.00 0.00 C ATOM 0 H LEU A 667 -0.142 -2.132 -7.069 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.352 0.412 -6.024 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.936 -1.162 -8.587 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.223 -0.270 -7.800 1.00 0.00 H new ATOM 0 HG LEU A 667 -0.591 1.137 -8.288 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -1.380 1.802 -10.541 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -1.143 0.041 -10.443 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -2.785 0.723 -10.369 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -2.121 3.078 -8.521 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -3.522 1.994 -8.351 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -2.405 2.224 -6.985 1.00 0.00 H new ATOM 193 N VAL A 668 -2.292 -1.216 -4.411 1.00 0.00 N ATOM 194 CA VAL A 668 -3.085 -2.078 -3.489 1.00 0.00 C ATOM 195 C VAL A 668 -4.321 -1.311 -3.010 1.00 0.00 C ATOM 196 O VAL A 668 -4.486 -0.145 -3.301 1.00 0.00 O ATOM 197 CB VAL A 668 -2.149 -2.373 -2.315 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.770 -2.764 -2.849 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.022 -1.125 -1.437 1.00 0.00 C ATOM 0 H VAL A 668 -1.783 -0.455 -3.960 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.433 -2.994 -3.966 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.555 -3.193 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.102 -2.974 -2.013 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.860 -3.653 -3.474 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.363 -1.944 -3.441 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.355 -1.335 -0.601 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.616 -0.304 -2.028 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.005 -0.846 -1.057 1.00 0.00 H new ATOM 209 N THR A 669 -5.189 -1.948 -2.273 1.00 0.00 N ATOM 210 CA THR A 669 -6.403 -1.233 -1.782 1.00 0.00 C ATOM 211 C THR A 669 -6.706 -1.636 -0.336 1.00 0.00 C ATOM 212 O THR A 669 -6.808 -2.804 -0.018 1.00 0.00 O ATOM 213 CB THR A 669 -7.531 -1.678 -2.713 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.674 -3.089 -2.641 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.202 -1.266 -4.149 1.00 0.00 C ATOM 0 H THR A 669 -5.112 -2.925 -1.991 1.00 0.00 H new ATOM 0 HA THR A 669 -6.275 -0.151 -1.788 1.00 0.00 H new ATOM 0 HB THR A 669 -8.464 -1.204 -2.408 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.470 -3.392 -1.732 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.007 -1.584 -4.812 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.095 -0.183 -4.201 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.269 -1.738 -4.458 1.00 0.00 H new ATOM 287 N THR A 674 -8.024 3.137 -1.989 1.00 0.00 N ATOM 288 CA THR A 674 -7.126 2.994 -3.170 1.00 0.00 C ATOM 289 C THR A 674 -5.713 3.466 -2.812 1.00 0.00 C ATOM 290 O THR A 674 -5.493 4.625 -2.513 1.00 0.00 O ATOM 291 CB THR A 674 -7.737 3.894 -4.245 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.094 4.161 -3.921 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.662 3.196 -5.602 1.00 0.00 C ATOM 0 HA THR A 674 -7.043 1.961 -3.506 1.00 0.00 H new ATOM 0 HB THR A 674 -7.183 4.831 -4.292 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.198 4.193 -2.947 1.00 0.00 H new ATOM 0 HG21 THR A 674 -8.098 3.839 -6.367 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.620 2.993 -5.850 1.00 0.00 H new ATOM 0 HG23 THR A 674 -8.214 2.257 -5.559 1.00 0.00 H new ATOM 301 N TYR A 675 -4.757 2.578 -2.832 1.00 0.00 N ATOM 302 CA TYR A 675 -3.363 2.975 -2.483 1.00 0.00 C ATOM 303 C TYR A 675 -2.366 2.418 -3.503 1.00 0.00 C ATOM 304 O TYR A 675 -2.675 1.532 -4.273 1.00 0.00 O ATOM 305 CB TYR A 675 -3.110 2.354 -1.110 1.00 0.00 C ATOM 306 CG TYR A 675 -3.583 3.299 -0.035 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.942 3.353 0.299 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.665 4.119 0.629 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.382 4.228 1.297 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.104 4.992 1.629 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.463 5.048 1.964 1.00 0.00 C ATOM 312 OH TYR A 675 -4.896 5.910 2.952 1.00 0.00 O ATOM 0 H TYR A 675 -4.881 1.595 -3.075 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.239 4.058 -2.481 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.634 1.402 -1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.048 2.145 -0.984 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.650 2.719 -0.214 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.617 4.078 0.369 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.430 4.272 1.553 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.395 5.624 2.143 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.131 6.405 3.313 1.00 0.00 H new ATOM 322 N LYS A 676 -1.168 2.937 -3.505 1.00 0.00 N ATOM 323 CA LYS A 676 -0.133 2.447 -4.459 1.00 0.00 C ATOM 324 C LYS A 676 1.235 2.399 -3.761 1.00 0.00 C ATOM 325 O LYS A 676 1.559 3.254 -2.959 1.00 0.00 O ATOM 326 CB LYS A 676 -0.143 3.463 -5.612 1.00 0.00 C ATOM 327 CG LYS A 676 0.802 4.630 -5.304 1.00 0.00 C ATOM 328 CD LYS A 676 0.492 5.800 -6.239 1.00 0.00 C ATOM 329 CE LYS A 676 1.800 6.388 -6.774 1.00 0.00 C ATOM 330 NZ LYS A 676 1.779 6.105 -8.237 1.00 0.00 N ATOM 0 H LYS A 676 -0.860 3.684 -2.883 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.332 1.438 -4.821 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.161 2.975 -6.538 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -1.155 3.837 -5.767 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.687 4.940 -4.266 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.838 4.315 -5.429 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.132 5.462 -7.066 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -0.072 6.566 -5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.860 7.459 -6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 676 2.665 5.928 -6.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 2.645 6.479 -8.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 1.728 5.078 -8.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 0.949 6.561 -8.667 1.00 0.00 H new ATOM 344 N CYS A 677 2.039 1.417 -4.060 1.00 0.00 N ATOM 345 CA CYS A 677 3.380 1.331 -3.412 1.00 0.00 C ATOM 346 C CYS A 677 4.404 2.136 -4.219 1.00 0.00 C ATOM 347 O CYS A 677 4.349 2.186 -5.431 1.00 0.00 O ATOM 348 CB CYS A 677 3.736 -0.155 -3.422 1.00 0.00 C ATOM 349 SG CYS A 677 4.961 -0.491 -2.133 1.00 0.00 S ATOM 0 H CYS A 677 1.827 0.671 -4.723 1.00 0.00 H new ATOM 0 HA CYS A 677 3.378 1.738 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.842 -0.755 -3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.132 -0.439 -4.397 1.00 0.00 H new ATOM 0 HG CYS A 677 6.157 -0.386 -2.633 1.00 0.00 H new ATOM 355 N LEU A 678 5.336 2.767 -3.557 1.00 0.00 N ATOM 356 CA LEU A 678 6.358 3.568 -4.289 1.00 0.00 C ATOM 357 C LEU A 678 7.727 2.885 -4.204 1.00 0.00 C ATOM 358 O LEU A 678 8.594 3.111 -5.025 1.00 0.00 O ATOM 359 CB LEU A 678 6.386 4.920 -3.574 1.00 0.00 C ATOM 360 CG LEU A 678 5.741 5.985 -4.465 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.439 6.466 -3.823 1.00 0.00 C ATOM 362 CD2 LEU A 678 6.699 7.168 -4.619 1.00 0.00 C ATOM 0 H LEU A 678 5.434 2.762 -2.542 1.00 0.00 H new ATOM 0 HA LEU A 678 6.122 3.672 -5.348 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.852 4.853 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.414 5.199 -3.342 1.00 0.00 H new ATOM 0 HG LEU A 678 5.528 5.558 -5.445 1.00 0.00 H new ATOM 0 HD11 LEU A 678 3.979 7.224 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 678 3.756 5.624 -3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 678 4.653 6.893 -2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 678 6.241 7.927 -5.253 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.911 7.594 -3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.628 6.827 -5.075 1.00 0.00 H new ATOM 374 N GLN A 679 7.927 2.053 -3.218 1.00 0.00 N ATOM 375 CA GLN A 679 9.242 1.359 -3.084 1.00 0.00 C ATOM 376 C GLN A 679 9.028 -0.136 -2.804 1.00 0.00 C ATOM 377 O GLN A 679 8.109 -0.502 -2.098 1.00 0.00 O ATOM 378 CB GLN A 679 9.924 2.033 -1.892 1.00 0.00 C ATOM 379 CG GLN A 679 10.991 3.009 -2.392 1.00 0.00 C ATOM 380 CD GLN A 679 11.234 4.086 -1.332 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.195 4.021 -0.592 1.00 0.00 O ATOM 382 NE2 GLN A 679 10.396 5.082 -1.227 1.00 0.00 N ATOM 0 H GLN A 679 7.239 1.824 -2.501 1.00 0.00 H new ATOM 0 HA GLN A 679 9.840 1.430 -3.992 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.186 2.563 -1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.379 1.281 -1.248 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.918 2.475 -2.602 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.669 3.469 -3.326 1.00 0.00 H new ATOM 0 HE21 GLN A 679 9.589 5.137 -1.848 1.00 0.00 H new ATOM 0 HE22 GLN A 679 10.549 5.805 -0.524 1.00 0.00 H new ATOM 391 N PRO A 680 9.886 -0.957 -3.361 1.00 0.00 N ATOM 392 CA PRO A 680 9.779 -2.422 -3.158 1.00 0.00 C ATOM 393 C PRO A 680 9.968 -2.773 -1.679 1.00 0.00 C ATOM 394 O PRO A 680 11.075 -2.829 -1.180 1.00 0.00 O ATOM 395 CB PRO A 680 10.936 -2.965 -4.004 1.00 0.00 C ATOM 396 CG PRO A 680 11.669 -1.779 -4.661 1.00 0.00 C ATOM 397 CD PRO A 680 10.995 -0.475 -4.216 1.00 0.00 C ATOM 0 HA PRO A 680 8.810 -2.834 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.624 -3.536 -3.380 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.559 -3.645 -4.767 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.720 -1.778 -4.373 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.636 -1.870 -5.747 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.681 0.168 -3.665 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.630 0.102 -5.065 1.00 0.00 H new ATOM 405 N HIS A 681 8.896 -3.009 -0.974 1.00 0.00 N ATOM 406 CA HIS A 681 9.014 -3.356 0.471 1.00 0.00 C ATOM 407 C HIS A 681 8.016 -4.459 0.829 1.00 0.00 C ATOM 408 O HIS A 681 7.359 -5.015 -0.027 1.00 0.00 O ATOM 409 CB HIS A 681 8.677 -2.063 1.216 1.00 0.00 C ATOM 410 CG HIS A 681 9.814 -1.089 1.073 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.121 -1.504 0.866 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.857 0.283 1.104 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.887 -0.401 0.782 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.166 0.715 0.921 1.00 0.00 N ATOM 0 H HIS A 681 7.943 -2.977 -1.336 1.00 0.00 H new ATOM 0 HA HIS A 681 10.005 -3.728 0.730 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.760 -1.629 0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.496 -2.275 2.270 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.443 -2.469 0.791 1.00 0.00 H new ATOM 0 HD2 HIS A 681 9.004 0.929 1.249 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.955 -0.416 0.622 1.00 0.00 H new ATOM 422 N THR A 682 7.896 -4.782 2.088 1.00 0.00 N ATOM 423 CA THR A 682 6.938 -5.848 2.494 1.00 0.00 C ATOM 424 C THR A 682 5.867 -5.272 3.425 1.00 0.00 C ATOM 425 O THR A 682 6.167 -4.732 4.472 1.00 0.00 O ATOM 426 CB THR A 682 7.783 -6.887 3.232 1.00 0.00 C ATOM 427 OG1 THR A 682 8.682 -7.502 2.317 1.00 0.00 O ATOM 428 CG2 THR A 682 6.868 -7.949 3.844 1.00 0.00 C ATOM 0 H THR A 682 8.419 -4.354 2.852 1.00 0.00 H new ATOM 0 HA THR A 682 6.419 -6.279 1.638 1.00 0.00 H new ATOM 0 HB THR A 682 8.350 -6.399 4.025 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.225 -8.167 2.789 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.471 -8.689 4.370 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.180 -7.476 4.545 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.300 -8.439 3.053 1.00 0.00 H new ATOM 436 N SER A 683 4.621 -5.387 3.055 1.00 0.00 N ATOM 437 CA SER A 683 3.533 -4.849 3.921 1.00 0.00 C ATOM 438 C SER A 683 3.387 -5.717 5.173 1.00 0.00 C ATOM 439 O SER A 683 3.552 -6.919 5.124 1.00 0.00 O ATOM 440 CB SER A 683 2.271 -4.928 3.063 1.00 0.00 C ATOM 441 OG SER A 683 1.144 -5.132 3.904 1.00 0.00 O ATOM 0 H SER A 683 4.309 -5.830 2.191 1.00 0.00 H new ATOM 0 HA SER A 683 3.732 -3.832 4.258 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.149 -4.009 2.489 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.356 -5.744 2.345 1.00 0.00 H new ATOM 0 HG SER A 683 0.331 -5.165 3.358 1.00 0.00 H new ATOM 447 N LEU A 684 3.082 -5.119 6.295 1.00 0.00 N ATOM 448 CA LEU A 684 2.931 -5.920 7.544 1.00 0.00 C ATOM 449 C LEU A 684 1.858 -5.306 8.452 1.00 0.00 C ATOM 450 O LEU A 684 1.219 -4.332 8.105 1.00 0.00 O ATOM 451 CB LEU A 684 4.311 -5.880 8.212 1.00 0.00 C ATOM 452 CG LEU A 684 4.461 -4.607 9.050 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.886 -4.524 9.601 1.00 0.00 C ATOM 454 CD2 LEU A 684 4.181 -3.382 8.175 1.00 0.00 C ATOM 0 H LEU A 684 2.932 -4.116 6.400 1.00 0.00 H new ATOM 0 HA LEU A 684 2.611 -6.942 7.342 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.441 -6.758 8.845 1.00 0.00 H new ATOM 0 HB3 LEU A 684 5.091 -5.917 7.452 1.00 0.00 H new ATOM 0 HG LEU A 684 3.752 -4.632 9.877 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.993 -3.618 10.198 1.00 0.00 H new ATOM 0 HD12 LEU A 684 6.086 -5.395 10.225 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.595 -4.500 8.774 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.288 -2.476 8.772 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.890 -3.357 7.347 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.166 -3.440 7.782 1.00 0.00 H new ATOM 466 N ALA A 685 1.658 -5.873 9.611 1.00 0.00 N ATOM 467 CA ALA A 685 0.630 -5.330 10.545 1.00 0.00 C ATOM 468 C ALA A 685 1.016 -3.919 10.995 1.00 0.00 C ATOM 469 O ALA A 685 1.425 -3.705 12.120 1.00 0.00 O ATOM 470 CB ALA A 685 0.631 -6.290 11.733 1.00 0.00 C ATOM 0 H ALA A 685 2.163 -6.691 9.952 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.353 -5.256 10.080 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.102 -5.959 12.469 1.00 0.00 H new ATOM 0 HB2 ALA A 685 0.375 -7.293 11.391 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.621 -6.304 12.188 1.00 0.00 H new ATOM 476 N GLY A 686 0.889 -2.954 10.127 1.00 0.00 N ATOM 477 CA GLY A 686 1.247 -1.558 10.503 1.00 0.00 C ATOM 478 C GLY A 686 1.083 -0.646 9.288 1.00 0.00 C ATOM 479 O GLY A 686 0.727 0.509 9.408 1.00 0.00 O ATOM 0 H GLY A 686 0.552 -3.072 9.172 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.610 -1.215 11.318 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.275 -1.519 10.864 1.00 0.00 H new ATOM 483 N TRP A 687 1.338 -1.157 8.114 1.00 0.00 N ATOM 484 CA TRP A 687 1.196 -0.321 6.887 1.00 0.00 C ATOM 485 C TRP A 687 -0.246 -0.365 6.379 1.00 0.00 C ATOM 486 O TRP A 687 -0.496 -0.306 5.192 1.00 0.00 O ATOM 487 CB TRP A 687 2.137 -0.956 5.867 1.00 0.00 C ATOM 488 CG TRP A 687 3.553 -0.651 6.233 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.957 -0.160 7.427 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.753 -0.808 5.426 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.331 -0.004 7.403 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.868 -0.390 6.191 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.981 -1.267 4.116 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.164 -0.428 5.674 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.284 -1.306 3.593 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.372 -0.887 4.371 1.00 0.00 C ATOM 0 H TRP A 687 1.639 -2.118 7.951 1.00 0.00 H new ATOM 0 HA TRP A 687 1.437 0.726 7.072 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.983 -2.035 5.837 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.919 -0.575 4.869 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.312 0.072 8.262 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.880 0.353 8.185 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.149 -1.591 3.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.000 -0.105 6.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.448 -1.661 2.586 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.371 -0.919 3.963 1.00 0.00 H new ATOM 507 N GLU A 688 -1.196 -0.472 7.264 1.00 0.00 N ATOM 508 CA GLU A 688 -2.622 -0.526 6.817 1.00 0.00 C ATOM 509 C GLU A 688 -3.211 0.888 6.734 1.00 0.00 C ATOM 510 O GLU A 688 -3.815 1.237 5.740 1.00 0.00 O ATOM 511 CB GLU A 688 -3.387 -1.371 7.852 1.00 0.00 C ATOM 512 CG GLU A 688 -2.428 -2.302 8.607 1.00 0.00 C ATOM 513 CD GLU A 688 -3.226 -3.426 9.270 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.270 -3.133 9.829 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.780 -4.559 9.207 1.00 0.00 O ATOM 0 H GLU A 688 -1.052 -0.524 8.272 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.701 -0.969 5.824 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.897 -0.716 8.558 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.155 -1.960 7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.693 -2.720 7.919 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.876 -1.740 9.360 1.00 0.00 H new ATOM 522 N PRO A 689 -3.022 1.669 7.773 1.00 0.00 N ATOM 523 CA PRO A 689 -3.552 3.052 7.782 1.00 0.00 C ATOM 524 C PRO A 689 -2.764 3.919 6.799 1.00 0.00 C ATOM 525 O PRO A 689 -3.071 5.075 6.589 1.00 0.00 O ATOM 526 CB PRO A 689 -3.294 3.500 9.223 1.00 0.00 C ATOM 527 CG PRO A 689 -2.607 2.348 9.981 1.00 0.00 C ATOM 528 CD PRO A 689 -2.281 1.233 8.981 1.00 0.00 C ATOM 0 HA PRO A 689 -4.599 3.127 7.488 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.664 4.390 9.235 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.232 3.767 9.710 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.696 2.702 10.463 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.259 1.971 10.769 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.210 1.153 8.795 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.616 0.258 9.335 1.00 0.00 H new ATOM 536 N SER A 690 -1.738 3.369 6.205 1.00 0.00 N ATOM 537 CA SER A 690 -0.917 4.160 5.248 1.00 0.00 C ATOM 538 C SER A 690 -0.387 5.414 5.946 1.00 0.00 C ATOM 539 O SER A 690 -0.425 6.502 5.407 1.00 0.00 O ATOM 540 CB SER A 690 -1.857 4.535 4.105 1.00 0.00 C ATOM 541 OG SER A 690 -3.101 3.863 4.267 1.00 0.00 O ATOM 0 H SER A 690 -1.434 2.405 6.343 1.00 0.00 H new ATOM 0 HA SER A 690 -0.057 3.600 4.881 1.00 0.00 H new ATOM 0 HB2 SER A 690 -2.015 5.613 4.090 1.00 0.00 H new ATOM 0 HB3 SER A 690 -1.409 4.265 3.149 1.00 0.00 H new ATOM 0 HG SER A 690 -3.661 4.016 3.477 1.00 0.00 H new ATOM 547 N ASN A 691 0.106 5.265 7.145 1.00 0.00 N ATOM 548 CA ASN A 691 0.639 6.447 7.883 1.00 0.00 C ATOM 549 C ASN A 691 2.051 6.779 7.391 1.00 0.00 C ATOM 550 O ASN A 691 2.724 7.634 7.933 1.00 0.00 O ATOM 551 CB ASN A 691 0.665 6.018 9.350 1.00 0.00 C ATOM 552 CG ASN A 691 1.637 4.850 9.524 1.00 0.00 C ATOM 553 OD1 ASN A 691 2.837 5.041 9.548 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.166 3.639 9.644 1.00 0.00 N ATOM 0 H ASN A 691 0.163 4.378 7.645 1.00 0.00 H new ATOM 0 HA ASN A 691 0.032 7.340 7.733 1.00 0.00 H new ATOM 0 HB2 ASN A 691 0.969 6.855 9.979 1.00 0.00 H new ATOM 0 HB3 ASN A 691 -0.334 5.724 9.672 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.805 2.852 9.758 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.159 3.479 9.624 1.00 0.00 H new ATOM 561 N VAL A 692 2.502 6.110 6.365 1.00 0.00 N ATOM 562 CA VAL A 692 3.867 6.384 5.829 1.00 0.00 C ATOM 563 C VAL A 692 3.778 6.768 4.346 1.00 0.00 C ATOM 564 O VAL A 692 3.989 5.941 3.481 1.00 0.00 O ATOM 565 CB VAL A 692 4.625 5.069 5.998 1.00 0.00 C ATOM 566 CG1 VAL A 692 4.965 4.859 7.473 1.00 0.00 C ATOM 567 CG2 VAL A 692 3.747 3.915 5.515 1.00 0.00 C ATOM 0 H VAL A 692 1.983 5.383 5.873 1.00 0.00 H new ATOM 0 HA VAL A 692 4.361 7.208 6.344 1.00 0.00 H new ATOM 0 HB VAL A 692 5.545 5.103 5.414 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.506 3.920 7.592 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.587 5.683 7.824 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.045 4.824 8.057 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.285 2.974 5.634 1.00 0.00 H new ATOM 0 HG22 VAL A 692 2.829 3.885 6.103 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.500 4.061 4.463 1.00 0.00 H new ATOM 577 N PRO A 693 3.463 8.015 4.100 1.00 0.00 N ATOM 578 CA PRO A 693 3.340 8.508 2.708 1.00 0.00 C ATOM 579 C PRO A 693 4.675 8.367 1.976 1.00 0.00 C ATOM 580 O PRO A 693 4.742 8.445 0.765 1.00 0.00 O ATOM 581 CB PRO A 693 2.974 9.983 2.904 1.00 0.00 C ATOM 582 CG PRO A 693 2.907 10.281 4.416 1.00 0.00 C ATOM 583 CD PRO A 693 3.216 8.992 5.187 1.00 0.00 C ATOM 0 HA PRO A 693 2.611 7.961 2.110 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.716 10.623 2.426 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.015 10.200 2.434 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.623 11.059 4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.918 10.653 4.684 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.085 9.106 5.835 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.383 8.690 5.822 1.00 0.00 H new ATOM 591 N ALA A 694 5.740 8.163 2.703 1.00 0.00 N ATOM 592 CA ALA A 694 7.072 8.022 2.051 1.00 0.00 C ATOM 593 C ALA A 694 7.055 6.872 1.040 1.00 0.00 C ATOM 594 O ALA A 694 7.801 6.869 0.081 1.00 0.00 O ATOM 595 CB ALA A 694 8.044 7.719 3.193 1.00 0.00 C ATOM 0 H ALA A 694 5.745 8.088 3.720 1.00 0.00 H new ATOM 0 HA ALA A 694 7.355 8.919 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.051 7.601 2.792 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.032 8.541 3.909 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.742 6.799 3.693 1.00 0.00 H new ATOM 601 N LEU A 695 6.211 5.896 1.242 1.00 0.00 N ATOM 602 CA LEU A 695 6.160 4.757 0.281 1.00 0.00 C ATOM 603 C LEU A 695 4.714 4.300 0.046 1.00 0.00 C ATOM 604 O LEU A 695 4.466 3.331 -0.642 1.00 0.00 O ATOM 605 CB LEU A 695 7.023 3.650 0.918 1.00 0.00 C ATOM 606 CG LEU A 695 6.243 2.840 1.970 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.447 3.765 2.892 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.289 1.867 1.275 1.00 0.00 C ATOM 0 H LEU A 695 5.559 5.838 2.025 1.00 0.00 H new ATOM 0 HA LEU A 695 6.539 5.031 -0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.384 2.979 0.139 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.901 4.098 1.384 1.00 0.00 H new ATOM 0 HG LEU A 695 6.961 2.283 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.905 3.169 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 695 6.130 4.441 3.407 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.738 4.345 2.301 1.00 0.00 H new ATOM 0 HD21 LEU A 695 4.740 1.297 2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 695 4.586 2.426 0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 695 5.860 1.184 0.647 1.00 0.00 H new ATOM 620 N TRP A 696 3.757 4.994 0.602 1.00 0.00 N ATOM 621 CA TRP A 696 2.335 4.592 0.402 1.00 0.00 C ATOM 622 C TRP A 696 1.498 5.792 -0.059 1.00 0.00 C ATOM 623 O TRP A 696 0.985 6.547 0.741 1.00 0.00 O ATOM 624 CB TRP A 696 1.866 4.109 1.774 1.00 0.00 C ATOM 625 CG TRP A 696 2.074 2.632 1.886 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.612 2.001 2.956 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.760 1.592 0.915 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.647 0.642 2.704 1.00 0.00 N ATOM 629 CE2 TRP A 696 2.134 0.339 1.459 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.194 1.613 -0.373 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.951 -0.850 0.750 1.00 0.00 C ATOM 632 CZ3 TRP A 696 1.009 0.417 -1.088 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.387 -0.811 -0.527 1.00 0.00 C ATOM 0 H TRP A 696 3.898 5.819 1.184 1.00 0.00 H new ATOM 0 HA TRP A 696 2.229 3.823 -0.363 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.418 4.624 2.560 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.812 4.349 1.914 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.958 2.481 3.860 1.00 0.00 H new ATOM 0 HE1 TRP A 696 3.008 -0.052 3.358 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.900 2.554 -0.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 2.244 -1.794 1.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.573 0.444 -2.076 1.00 0.00 H new ATOM 0 HH2 TRP A 696 1.242 -1.726 -1.082 1.00 0.00 H new ATOM 644 N GLN A 697 1.350 5.966 -1.346 1.00 0.00 N ATOM 645 CA GLN A 697 0.540 7.111 -1.857 1.00 0.00 C ATOM 646 C GLN A 697 -0.848 6.616 -2.266 1.00 0.00 C ATOM 647 O GLN A 697 -0.984 5.595 -2.905 1.00 0.00 O ATOM 648 CB GLN A 697 1.307 7.624 -3.074 1.00 0.00 C ATOM 649 CG GLN A 697 0.553 8.803 -3.694 1.00 0.00 C ATOM 650 CD GLN A 697 1.556 9.861 -4.158 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.624 9.489 -4.807 1.00 0.00 O flip ATOM 652 NE2 GLN A 697 1.364 11.039 -3.928 1.00 0.00 N flip ATOM 0 H GLN A 697 1.754 5.366 -2.065 1.00 0.00 H new ATOM 0 HA GLN A 697 0.398 7.892 -1.110 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.310 7.934 -2.781 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.422 6.826 -3.808 1.00 0.00 H new ATOM 0 HG2 GLN A 697 -0.048 8.462 -4.537 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.135 9.233 -2.965 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.529 11.330 -3.420 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.038 11.737 -4.243 1.00 0.00 H new ATOM 661 N LEU A 698 -1.884 7.319 -1.899 1.00 0.00 N ATOM 662 CA LEU A 698 -3.254 6.859 -2.268 1.00 0.00 C ATOM 663 C LEU A 698 -3.916 7.836 -3.242 1.00 0.00 C ATOM 664 O LEU A 698 -3.301 8.764 -3.728 1.00 0.00 O ATOM 665 CB LEU A 698 -4.024 6.808 -0.946 1.00 0.00 C ATOM 666 CG LEU A 698 -4.495 8.214 -0.559 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.998 8.341 -0.817 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.210 8.457 0.925 1.00 0.00 C ATOM 0 H LEU A 698 -1.843 8.186 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.236 5.892 -2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.881 6.142 -1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.388 6.400 -0.161 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.961 8.952 -1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.331 9.341 -0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -6.202 8.169 -1.874 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.533 7.603 -0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.545 9.457 1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.743 7.718 1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -3.139 8.369 1.109 1.00 0.00 H new ATOM 680 N GLN A 699 -5.172 7.630 -3.523 1.00 0.00 N ATOM 681 CA GLN A 699 -5.888 8.542 -4.460 1.00 0.00 C ATOM 682 C GLN A 699 -7.400 8.418 -4.266 1.00 0.00 C ATOM 683 CB GLN A 699 -5.483 8.074 -5.859 1.00 0.00 C ATOM 684 CG GLN A 699 -6.087 6.696 -6.137 1.00 0.00 C ATOM 685 CD GLN A 699 -7.287 6.846 -7.074 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.399 7.046 -6.628 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.108 6.756 -8.364 1.00 0.00 N ATOM 0 H GLN A 699 -5.735 6.869 -3.144 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.633 9.589 -4.293 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.827 8.790 -6.606 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.397 8.028 -5.937 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.339 6.043 -6.588 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.397 6.228 -5.203 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -6.174 6.588 -8.739 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -7.902 6.854 -8.997 1.00 0.00 H new