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 679 GLN : amide:sc= -6.16! C(o=-12!,f=-14!) USER MOD Set 1.2: A 681 HIS : no HE2:sc= -6.24! C(o=-12!,f=-23!) USER MOD Set 2.1: A 676 LYS NZ :NH3+ 140:sc= -0.211 (180deg=-1.38!) USER MOD Set 2.2: A 697 GLN : amide:sc= -0.16 K(o=-0.37,f=-2.1!) USER MOD Set 3.1: A 675 TYR OH : rot 169:sc= 0.00311 USER MOD Set 3.2: A 690 SER OG : rot -71:sc= 0.174 USER MOD Single : A 657 GLN : amide:sc= -0.0608 X(o=-0.061,f=-0.5) USER MOD Single : A 659 ASN : amide:sc= -0.0067 X(o=-0.0067,f=-0.48) USER MOD Single : A 660 THR OG1 : rot -170:sc= 0 USER MOD Single : A 662 TYR OH : rot -15:sc= -0.604 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0833 USER MOD Single : A 666 GLN : amide:sc= -2.06! X(o=-2.1!,f=-1.6) USER MOD Single : A 669 THR OG1 : rot 180:sc= 0 USER MOD Single : A 674 THR OG1 : rot 27:sc= 0.831 USER MOD Single : A 677 CYS SG : rot -92:sc= 0.0237 USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -67:sc= 0.219 USER MOD Single : A 691 ASN : amide:sc= -5.61! C(o=-5.6!,f=-11!) USER MOD Single : A 699 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.391 -5.047 -0.973 1.00 0.00 N ATOM 11 CA TRP A 656 -4.088 -5.146 -0.252 1.00 0.00 C ATOM 12 C TRP A 656 -4.017 -6.453 0.544 1.00 0.00 C ATOM 13 O TRP A 656 -5.017 -7.100 0.789 1.00 0.00 O ATOM 14 CB TRP A 656 -4.063 -3.944 0.692 1.00 0.00 C ATOM 15 CG TRP A 656 -2.873 -4.042 1.591 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.621 -3.643 1.269 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.798 -4.566 2.948 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.783 -3.889 2.341 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.461 -4.458 3.401 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.750 -5.120 3.823 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.083 -4.882 4.675 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.372 -5.549 5.106 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.041 -5.431 5.530 1.00 0.00 C ATOM 0 HA TRP A 656 -3.240 -5.146 -0.937 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.024 -3.018 0.118 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.978 -3.914 1.284 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.324 -3.204 0.328 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.215 -3.676 2.348 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.778 -5.216 3.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.057 -4.786 4.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.111 -5.972 5.770 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.757 -5.764 6.517 1.00 0.00 H new ATOM 34 N GLN A 657 -2.840 -6.844 0.949 1.00 0.00 N ATOM 35 CA GLN A 657 -2.696 -8.105 1.731 1.00 0.00 C ATOM 36 C GLN A 657 -1.599 -7.941 2.787 1.00 0.00 C ATOM 37 O GLN A 657 -0.533 -7.428 2.515 1.00 0.00 O ATOM 38 CB GLN A 657 -2.305 -9.167 0.703 1.00 0.00 C ATOM 39 CG GLN A 657 -3.559 -9.653 -0.025 1.00 0.00 C ATOM 40 CD GLN A 657 -3.284 -11.012 -0.673 1.00 0.00 C ATOM 41 OE1 GLN A 657 -2.764 -11.906 -0.037 1.00 0.00 O ATOM 42 NE2 GLN A 657 -3.614 -11.204 -1.921 1.00 0.00 N ATOM 0 H GLN A 657 -1.969 -6.343 0.772 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.610 -8.375 2.261 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.593 -8.753 -0.011 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.811 -10.003 1.197 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.390 -9.735 0.676 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.853 -8.930 -0.785 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -4.051 -10.452 -2.454 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -3.435 -12.106 -2.363 1.00 0.00 H new ATOM 51 N VAL A 658 -1.858 -8.366 3.994 1.00 0.00 N ATOM 52 CA VAL A 658 -0.835 -8.225 5.073 1.00 0.00 C ATOM 53 C VAL A 658 0.248 -9.297 4.937 1.00 0.00 C ATOM 54 O VAL A 658 -0.004 -10.401 4.496 1.00 0.00 O ATOM 55 CB VAL A 658 -1.609 -8.413 6.376 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.419 -9.709 6.310 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.623 -8.487 7.545 1.00 0.00 C ATOM 0 H VAL A 658 -2.733 -8.805 4.281 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.327 -7.261 5.029 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.286 -7.571 6.521 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.971 -9.841 7.241 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.120 -9.658 5.477 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.744 -10.553 6.165 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.173 -8.621 8.477 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.053 -9.329 7.398 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.046 -7.563 7.594 1.00 0.00 H new ATOM 67 N ASN A 659 1.452 -8.977 5.322 1.00 0.00 N ATOM 68 CA ASN A 659 2.561 -9.969 5.225 1.00 0.00 C ATOM 69 C ASN A 659 2.856 -10.297 3.759 1.00 0.00 C ATOM 70 O ASN A 659 2.899 -11.445 3.366 1.00 0.00 O ATOM 71 CB ASN A 659 2.048 -11.210 5.958 1.00 0.00 C ATOM 72 CG ASN A 659 3.194 -11.845 6.749 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.329 -11.833 6.313 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.944 -12.404 7.901 1.00 0.00 N ATOM 0 H ASN A 659 1.717 -8.068 5.701 1.00 0.00 H new ATOM 0 HA ASN A 659 3.488 -9.592 5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.235 -10.938 6.631 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.644 -11.927 5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.701 -12.831 8.436 1.00 0.00 H new ATOM 0 HD22 ASN A 659 1.992 -12.414 8.267 1.00 0.00 H new ATOM 81 N THR A 660 3.061 -9.295 2.949 1.00 0.00 N ATOM 82 CA THR A 660 3.355 -9.549 1.508 1.00 0.00 C ATOM 83 C THR A 660 4.476 -8.624 1.029 1.00 0.00 C ATOM 84 O THR A 660 4.871 -7.705 1.719 1.00 0.00 O ATOM 85 CB THR A 660 2.048 -9.239 0.775 1.00 0.00 C ATOM 86 OG1 THR A 660 1.069 -10.207 1.128 1.00 0.00 O ATOM 87 CG2 THR A 660 2.288 -9.281 -0.734 1.00 0.00 C ATOM 0 H THR A 660 3.038 -8.312 3.221 1.00 0.00 H new ATOM 0 HA THR A 660 3.688 -10.571 1.327 1.00 0.00 H new ATOM 0 HB THR A 660 1.697 -8.247 1.058 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.286 -10.108 0.546 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.357 -9.060 -1.257 1.00 0.00 H new ATOM 0 HG22 THR A 660 3.040 -8.540 -1.004 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.638 -10.273 -1.019 1.00 0.00 H new ATOM 95 N ALA A 661 4.992 -8.860 -0.145 1.00 0.00 N ATOM 96 CA ALA A 661 6.090 -7.992 -0.662 1.00 0.00 C ATOM 97 C ALA A 661 5.627 -7.225 -1.903 1.00 0.00 C ATOM 98 O ALA A 661 5.299 -7.806 -2.919 1.00 0.00 O ATOM 99 CB ALA A 661 7.220 -8.956 -1.020 1.00 0.00 C ATOM 0 H ALA A 661 4.703 -9.614 -0.768 1.00 0.00 H new ATOM 0 HA ALA A 661 6.403 -7.247 0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.069 -8.393 -1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.526 -9.504 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.872 -9.659 -1.777 1.00 0.00 H new ATOM 105 N TYR A 662 5.602 -5.921 -1.832 1.00 0.00 N ATOM 106 CA TYR A 662 5.164 -5.118 -3.008 1.00 0.00 C ATOM 107 C TYR A 662 6.358 -4.372 -3.613 1.00 0.00 C ATOM 108 O TYR A 662 7.342 -4.113 -2.949 1.00 0.00 O ATOM 109 CB TYR A 662 4.141 -4.124 -2.458 1.00 0.00 C ATOM 110 CG TYR A 662 2.894 -4.860 -2.031 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.389 -5.903 -2.817 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.239 -4.497 -0.847 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.231 -6.582 -2.420 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.081 -5.176 -0.451 1.00 0.00 C ATOM 115 CZ TYR A 662 0.577 -6.219 -1.237 1.00 0.00 C ATOM 116 OH TYR A 662 -0.565 -6.889 -0.845 1.00 0.00 O ATOM 0 H TYR A 662 5.866 -5.378 -1.010 1.00 0.00 H new ATOM 0 HA TYR A 662 4.742 -5.742 -3.796 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.564 -3.584 -1.611 1.00 0.00 H new ATOM 0 HB3 TYR A 662 3.895 -3.383 -3.218 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.893 -6.184 -3.730 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.628 -3.693 -0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.842 -7.386 -3.027 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.576 -4.895 0.461 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.915 -7.408 -1.599 1.00 0.00 H new ATOM 126 N THR A 663 6.276 -4.022 -4.868 1.00 0.00 N ATOM 127 CA THR A 663 7.403 -3.290 -5.513 1.00 0.00 C ATOM 128 C THR A 663 7.053 -1.806 -5.652 1.00 0.00 C ATOM 129 O THR A 663 5.932 -1.400 -5.417 1.00 0.00 O ATOM 130 CB THR A 663 7.560 -3.937 -6.890 1.00 0.00 C ATOM 131 OG1 THR A 663 6.296 -4.405 -7.339 1.00 0.00 O ATOM 132 CG2 THR A 663 8.538 -5.110 -6.797 1.00 0.00 C ATOM 0 H THR A 663 5.478 -4.211 -5.474 1.00 0.00 H new ATOM 0 HA THR A 663 8.323 -3.348 -4.931 1.00 0.00 H new ATOM 0 HB THR A 663 7.946 -3.201 -7.595 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.395 -4.818 -8.222 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.649 -5.570 -7.779 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.508 -4.749 -6.454 1.00 0.00 H new ATOM 0 HG23 THR A 663 8.155 -5.848 -6.092 1.00 0.00 H new ATOM 140 N ALA A 664 8.001 -0.994 -6.031 1.00 0.00 N ATOM 141 CA ALA A 664 7.717 0.463 -6.181 1.00 0.00 C ATOM 142 C ALA A 664 6.781 0.697 -7.369 1.00 0.00 C ATOM 143 O ALA A 664 7.187 0.638 -8.512 1.00 0.00 O ATOM 144 CB ALA A 664 9.079 1.111 -6.436 1.00 0.00 C ATOM 0 H ALA A 664 8.958 -1.275 -6.243 1.00 0.00 H new ATOM 0 HA ALA A 664 7.227 0.881 -5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.953 2.187 -6.557 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.739 0.916 -5.591 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.517 0.693 -7.342 1.00 0.00 H new ATOM 150 N GLY A 665 5.531 0.961 -7.106 1.00 0.00 N ATOM 151 CA GLY A 665 4.572 1.198 -8.222 1.00 0.00 C ATOM 152 C GLY A 665 3.454 0.156 -8.167 1.00 0.00 C ATOM 153 O GLY A 665 2.871 -0.197 -9.172 1.00 0.00 O ATOM 0 H GLY A 665 5.133 1.023 -6.169 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.152 2.201 -8.147 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.090 1.140 -9.179 1.00 0.00 H new ATOM 157 N GLN A 666 3.149 -0.339 -6.999 1.00 0.00 N ATOM 158 CA GLN A 666 2.065 -1.357 -6.879 1.00 0.00 C ATOM 159 C GLN A 666 0.716 -0.663 -6.669 1.00 0.00 C ATOM 160 O GLN A 666 0.649 0.530 -6.450 1.00 0.00 O ATOM 161 CB GLN A 666 2.440 -2.192 -5.655 1.00 0.00 C ATOM 162 CG GLN A 666 2.433 -3.677 -6.025 1.00 0.00 C ATOM 163 CD GLN A 666 1.006 -4.221 -5.922 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.378 -4.505 -6.923 1.00 0.00 O ATOM 165 NE2 GLN A 666 0.465 -4.378 -4.745 1.00 0.00 N ATOM 0 H GLN A 666 3.603 -0.083 -6.122 1.00 0.00 H new ATOM 0 HA GLN A 666 1.970 -1.972 -7.774 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.426 -1.902 -5.292 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.735 -2.005 -4.845 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.813 -3.812 -7.038 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.094 -4.232 -5.359 1.00 0.00 H new ATOM 0 HE21 GLN A 666 0.993 -4.139 -3.905 1.00 0.00 H new ATOM 0 HE22 GLN A 666 -0.485 -4.739 -4.665 1.00 0.00 H new ATOM 174 N LEU A 667 -0.360 -1.399 -6.736 1.00 0.00 N ATOM 175 CA LEU A 667 -1.699 -0.776 -6.543 1.00 0.00 C ATOM 176 C LEU A 667 -2.570 -1.652 -5.636 1.00 0.00 C ATOM 177 O LEU A 667 -3.247 -2.552 -6.091 1.00 0.00 O ATOM 178 CB LEU A 667 -2.299 -0.689 -7.946 1.00 0.00 C ATOM 179 CG LEU A 667 -2.287 0.766 -8.416 1.00 0.00 C ATOM 180 CD1 LEU A 667 -1.866 0.826 -9.887 1.00 0.00 C ATOM 181 CD2 LEU A 667 -3.687 1.362 -8.262 1.00 0.00 C ATOM 0 H LEU A 667 -0.369 -2.403 -6.916 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.634 0.202 -6.065 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.728 -1.310 -8.636 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.319 -1.072 -7.941 1.00 0.00 H new ATOM 0 HG LEU A 667 -1.580 1.336 -7.813 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -1.858 1.864 -10.221 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -0.868 0.401 -9.998 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -2.572 0.256 -10.491 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -3.680 2.399 -8.597 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.394 0.791 -8.864 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.987 1.321 -7.215 1.00 0.00 H new ATOM 193 N VAL A 668 -2.557 -1.392 -4.357 1.00 0.00 N ATOM 194 CA VAL A 668 -3.384 -2.207 -3.419 1.00 0.00 C ATOM 195 C VAL A 668 -4.667 -1.451 -3.057 1.00 0.00 C ATOM 196 O VAL A 668 -4.833 -0.299 -3.396 1.00 0.00 O ATOM 197 CB VAL A 668 -2.506 -2.403 -2.173 1.00 0.00 C ATOM 198 CG1 VAL A 668 -1.059 -2.668 -2.593 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.557 -1.143 -1.299 1.00 0.00 C ATOM 0 H VAL A 668 -2.010 -0.650 -3.920 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.685 -3.159 -3.856 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.881 -3.255 -1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.442 -2.806 -1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.017 -3.567 -3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.685 -1.820 -3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.933 -1.287 -0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.189 -0.290 -1.869 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.585 -0.956 -0.990 1.00 0.00 H new ATOM 209 N THR A 669 -5.568 -2.087 -2.359 1.00 0.00 N ATOM 210 CA THR A 669 -6.828 -1.393 -1.965 1.00 0.00 C ATOM 211 C THR A 669 -7.223 -1.795 -0.540 1.00 0.00 C ATOM 212 O THR A 669 -7.519 -2.943 -0.271 1.00 0.00 O ATOM 213 CB THR A 669 -7.880 -1.860 -2.971 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.609 -3.203 -3.350 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.841 -0.961 -4.207 1.00 0.00 C ATOM 0 H THR A 669 -5.487 -3.054 -2.045 1.00 0.00 H new ATOM 0 HA THR A 669 -6.722 -0.308 -1.973 1.00 0.00 H new ATOM 0 HB THR A 669 -8.869 -1.804 -2.515 1.00 0.00 H new ATOM 0 HG1 THR A 669 -8.284 -3.504 -3.994 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.591 -1.295 -4.924 1.00 0.00 H new ATOM 0 HG22 THR A 669 -8.050 0.068 -3.915 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.853 -1.014 -4.665 1.00 0.00 H new ATOM 287 N THR A 674 -8.146 3.174 -1.897 1.00 0.00 N ATOM 288 CA THR A 674 -7.216 2.872 -3.021 1.00 0.00 C ATOM 289 C THR A 674 -5.792 3.282 -2.637 1.00 0.00 C ATOM 290 O THR A 674 -5.547 4.402 -2.237 1.00 0.00 O ATOM 291 CB THR A 674 -7.718 3.716 -4.194 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.092 4.020 -4.001 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.543 2.936 -5.498 1.00 0.00 C ATOM 0 HA THR A 674 -7.193 1.811 -3.269 1.00 0.00 H new ATOM 0 HB THR A 674 -7.145 4.642 -4.249 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.295 4.021 -3.042 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.901 3.538 -6.333 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.488 2.704 -5.644 1.00 0.00 H new ATOM 0 HG23 THR A 674 -8.115 2.010 -5.447 1.00 0.00 H new ATOM 301 N TYR A 675 -4.854 2.384 -2.748 1.00 0.00 N ATOM 302 CA TYR A 675 -3.453 2.726 -2.378 1.00 0.00 C ATOM 303 C TYR A 675 -2.479 2.253 -3.457 1.00 0.00 C ATOM 304 O TYR A 675 -2.773 1.363 -4.229 1.00 0.00 O ATOM 305 CB TYR A 675 -3.202 1.985 -1.067 1.00 0.00 C ATOM 306 CG TYR A 675 -3.647 2.855 0.080 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.974 2.808 0.522 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.735 3.719 0.693 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.388 3.626 1.580 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.149 4.538 1.749 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.475 4.491 2.194 1.00 0.00 C ATOM 312 OH TYR A 675 -4.882 5.299 3.237 1.00 0.00 O ATOM 0 H TYR A 675 -4.996 1.430 -3.078 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.307 3.801 -2.278 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.747 1.041 -1.057 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.144 1.743 -0.968 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.678 2.141 0.047 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.711 3.754 0.351 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.412 3.590 1.922 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.445 5.207 2.221 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.098 5.705 3.662 1.00 0.00 H new ATOM 322 N LYS A 676 -1.318 2.844 -3.514 1.00 0.00 N ATOM 323 CA LYS A 676 -0.318 2.431 -4.538 1.00 0.00 C ATOM 324 C LYS A 676 1.088 2.432 -3.925 1.00 0.00 C ATOM 325 O LYS A 676 1.570 3.443 -3.452 1.00 0.00 O ATOM 326 CB LYS A 676 -0.443 3.480 -5.650 1.00 0.00 C ATOM 327 CG LYS A 676 0.860 3.555 -6.450 1.00 0.00 C ATOM 328 CD LYS A 676 1.736 4.673 -5.886 1.00 0.00 C ATOM 329 CE LYS A 676 2.486 5.356 -7.030 1.00 0.00 C ATOM 330 NZ LYS A 676 1.426 6.034 -7.827 1.00 0.00 N ATOM 0 H LYS A 676 -1.018 3.597 -2.894 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.490 1.424 -4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -1.271 3.224 -6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -0.670 4.454 -5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.388 2.603 -6.398 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.644 3.742 -7.502 1.00 0.00 H new ATOM 0 HD2 LYS A 676 1.121 5.399 -5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 676 2.444 4.266 -5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 676 3.216 6.072 -6.653 1.00 0.00 H new ATOM 0 HE3 LYS A 676 3.032 4.631 -7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 1.767 6.967 -8.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 1.196 5.457 -8.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 0.574 6.153 -7.242 1.00 0.00 H new ATOM 344 N CYS A 677 1.749 1.305 -3.927 1.00 0.00 N ATOM 345 CA CYS A 677 3.121 1.243 -3.343 1.00 0.00 C ATOM 346 C CYS A 677 4.098 2.058 -4.195 1.00 0.00 C ATOM 347 O CYS A 677 4.010 2.081 -5.407 1.00 0.00 O ATOM 348 CB CYS A 677 3.498 -0.240 -3.369 1.00 0.00 C ATOM 349 SG CYS A 677 4.415 -0.655 -1.865 1.00 0.00 S ATOM 0 H CYS A 677 1.399 0.426 -4.307 1.00 0.00 H new ATOM 0 HA CYS A 677 3.157 1.656 -2.335 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.600 -0.853 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.104 -0.457 -4.249 1.00 0.00 H new ATOM 0 HG CYS A 677 5.689 -0.511 -2.080 1.00 0.00 H new ATOM 355 N LEU A 678 5.031 2.725 -3.571 1.00 0.00 N ATOM 356 CA LEU A 678 6.013 3.536 -4.348 1.00 0.00 C ATOM 357 C LEU A 678 7.436 3.041 -4.077 1.00 0.00 C ATOM 358 O LEU A 678 8.385 3.487 -4.691 1.00 0.00 O ATOM 359 CB LEU A 678 5.838 4.967 -3.843 1.00 0.00 C ATOM 360 CG LEU A 678 6.414 5.943 -4.871 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.433 7.096 -5.089 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.744 6.498 -4.358 1.00 0.00 C ATOM 0 H LEU A 678 5.156 2.744 -2.559 1.00 0.00 H new ATOM 0 HA LEU A 678 5.849 3.463 -5.423 1.00 0.00 H new ATOM 0 HB2 LEU A 678 4.782 5.179 -3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.343 5.091 -2.885 1.00 0.00 H new ATOM 0 HG LEU A 678 6.576 5.421 -5.814 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.845 7.790 -5.821 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.485 6.703 -5.455 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.270 7.618 -4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.155 7.193 -5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.581 7.019 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.445 5.678 -4.203 1.00 0.00 H new ATOM 374 N GLN A 679 7.592 2.124 -3.162 1.00 0.00 N ATOM 375 CA GLN A 679 8.956 1.605 -2.855 1.00 0.00 C ATOM 376 C GLN A 679 8.902 0.089 -2.614 1.00 0.00 C ATOM 377 O GLN A 679 7.988 -0.399 -1.980 1.00 0.00 O ATOM 378 CB GLN A 679 9.375 2.333 -1.577 1.00 0.00 C ATOM 379 CG GLN A 679 9.524 3.828 -1.867 1.00 0.00 C ATOM 380 CD GLN A 679 9.751 4.581 -0.555 1.00 0.00 C ATOM 381 OE1 GLN A 679 9.263 5.679 -0.378 1.00 0.00 O ATOM 382 NE2 GLN A 679 10.477 4.033 0.381 1.00 0.00 N ATOM 0 H GLN A 679 6.836 1.712 -2.615 1.00 0.00 H new ATOM 0 HA GLN A 679 9.658 1.774 -3.672 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.631 2.176 -0.796 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.317 1.928 -1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 679 10.361 3.996 -2.545 1.00 0.00 H new ATOM 0 HG3 GLN A 679 8.630 4.204 -2.365 1.00 0.00 H new ATOM 0 HE21 GLN A 679 10.888 3.111 0.234 1.00 0.00 H new ATOM 0 HE22 GLN A 679 10.634 4.527 1.260 1.00 0.00 H new ATOM 391 N PRO A 680 9.887 -0.615 -3.125 1.00 0.00 N ATOM 392 CA PRO A 680 9.938 -2.086 -2.951 1.00 0.00 C ATOM 393 C PRO A 680 10.069 -2.442 -1.467 1.00 0.00 C ATOM 394 O PRO A 680 11.152 -2.455 -0.917 1.00 0.00 O ATOM 395 CB PRO A 680 11.202 -2.474 -3.722 1.00 0.00 C ATOM 396 CG PRO A 680 11.832 -1.199 -4.314 1.00 0.00 C ATOM 397 CD PRO A 680 10.987 0.010 -3.896 1.00 0.00 C ATOM 0 HA PRO A 680 9.045 -2.602 -3.305 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.910 -2.973 -3.060 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.958 -3.179 -4.517 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.856 -1.084 -3.959 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.877 -1.270 -5.401 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.558 0.713 -3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.614 0.562 -4.759 1.00 0.00 H new ATOM 405 N HIS A 681 8.976 -2.730 -0.815 1.00 0.00 N ATOM 406 CA HIS A 681 9.045 -3.083 0.632 1.00 0.00 C ATOM 407 C HIS A 681 8.102 -4.249 0.940 1.00 0.00 C ATOM 408 O HIS A 681 7.639 -4.938 0.053 1.00 0.00 O ATOM 409 CB HIS A 681 8.593 -1.822 1.370 1.00 0.00 C ATOM 410 CG HIS A 681 9.597 -0.723 1.152 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.951 -0.976 1.003 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.457 0.640 1.056 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.567 0.208 0.826 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.702 1.226 0.851 1.00 0.00 N ATOM 0 H HIS A 681 8.040 -2.736 -1.220 1.00 0.00 H new ATOM 0 HA HIS A 681 10.045 -3.396 0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.613 -1.509 1.010 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.491 -2.029 2.435 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.399 -1.892 1.024 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.522 1.176 1.129 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.631 0.321 0.681 1.00 0.00 H new ATOM 422 N THR A 682 7.815 -4.474 2.194 1.00 0.00 N ATOM 423 CA THR A 682 6.900 -5.593 2.564 1.00 0.00 C ATOM 424 C THR A 682 5.777 -5.077 3.470 1.00 0.00 C ATOM 425 O THR A 682 6.021 -4.516 4.519 1.00 0.00 O ATOM 426 CB THR A 682 7.784 -6.592 3.315 1.00 0.00 C ATOM 427 OG1 THR A 682 8.626 -7.267 2.390 1.00 0.00 O ATOM 428 CG2 THR A 682 6.905 -7.610 4.043 1.00 0.00 C ATOM 0 H THR A 682 8.175 -3.931 2.979 1.00 0.00 H new ATOM 0 HA THR A 682 6.423 -6.046 1.695 1.00 0.00 H new ATOM 0 HB THR A 682 8.396 -6.059 4.042 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.194 -7.906 2.870 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.537 -8.320 4.577 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.260 -7.092 4.753 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.291 -8.144 3.318 1.00 0.00 H new ATOM 436 N SER A 683 4.547 -5.263 3.072 1.00 0.00 N ATOM 437 CA SER A 683 3.411 -4.780 3.910 1.00 0.00 C ATOM 438 C SER A 683 3.218 -5.698 5.120 1.00 0.00 C ATOM 439 O SER A 683 3.378 -6.900 5.031 1.00 0.00 O ATOM 440 CB SER A 683 2.190 -4.837 2.993 1.00 0.00 C ATOM 441 OG SER A 683 1.796 -3.514 2.654 1.00 0.00 O ATOM 0 H SER A 683 4.280 -5.728 2.204 1.00 0.00 H new ATOM 0 HA SER A 683 3.582 -3.776 4.298 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.424 -5.402 2.091 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.371 -5.357 3.490 1.00 0.00 H new ATOM 0 HG SER A 683 1.464 -3.056 3.454 1.00 0.00 H new ATOM 447 N LEU A 684 2.876 -5.141 6.251 1.00 0.00 N ATOM 448 CA LEU A 684 2.676 -5.985 7.464 1.00 0.00 C ATOM 449 C LEU A 684 1.570 -5.401 8.352 1.00 0.00 C ATOM 450 O LEU A 684 1.002 -4.367 8.056 1.00 0.00 O ATOM 451 CB LEU A 684 4.030 -5.974 8.187 1.00 0.00 C ATOM 452 CG LEU A 684 4.161 -4.716 9.054 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.569 -4.648 9.651 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.915 -3.473 8.197 1.00 0.00 C ATOM 0 H LEU A 684 2.727 -4.141 6.387 1.00 0.00 H new ATOM 0 HA LEU A 684 2.362 -6.998 7.213 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.125 -6.864 8.809 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.839 -6.007 7.458 1.00 0.00 H new ATOM 0 HG LEU A 684 3.425 -4.756 9.857 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.660 -3.753 10.267 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.747 -5.531 10.265 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.304 -4.611 8.847 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.009 -2.580 8.815 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.649 -3.435 7.392 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.912 -3.517 7.772 1.00 0.00 H new ATOM 466 N ALA A 685 1.264 -6.056 9.437 1.00 0.00 N ATOM 467 CA ALA A 685 0.197 -5.544 10.346 1.00 0.00 C ATOM 468 C ALA A 685 0.618 -4.202 10.951 1.00 0.00 C ATOM 469 O ALA A 685 0.912 -4.105 12.126 1.00 0.00 O ATOM 470 CB ALA A 685 0.065 -6.604 11.439 1.00 0.00 C ATOM 0 H ALA A 685 1.707 -6.925 9.735 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.745 -5.377 9.824 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.703 -6.300 12.150 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.213 -7.557 10.990 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.017 -6.712 11.958 1.00 0.00 H new ATOM 476 N GLY A 686 0.651 -3.167 10.158 1.00 0.00 N ATOM 477 CA GLY A 686 1.053 -1.833 10.688 1.00 0.00 C ATOM 478 C GLY A 686 0.990 -0.795 9.566 1.00 0.00 C ATOM 479 O GLY A 686 0.687 0.359 9.793 1.00 0.00 O ATOM 0 H GLY A 686 0.417 -3.187 9.165 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.393 -1.541 11.505 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.063 -1.882 11.096 1.00 0.00 H new ATOM 483 N TRP A 687 1.272 -1.195 8.357 1.00 0.00 N ATOM 484 CA TRP A 687 1.226 -0.226 7.224 1.00 0.00 C ATOM 485 C TRP A 687 -0.182 -0.181 6.623 1.00 0.00 C ATOM 486 O TRP A 687 -0.352 -0.088 5.424 1.00 0.00 O ATOM 487 CB TRP A 687 2.230 -0.761 6.202 1.00 0.00 C ATOM 488 CG TRP A 687 3.617 -0.395 6.625 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.933 0.249 7.771 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.877 -0.636 5.931 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.304 0.416 7.829 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.930 -0.112 6.718 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.205 -1.251 4.709 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.261 -0.197 6.309 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.545 -1.337 4.294 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.571 -0.811 5.093 1.00 0.00 C ATOM 0 H TRP A 687 1.532 -2.148 8.104 1.00 0.00 H new ATOM 0 HA TRP A 687 1.469 0.789 7.539 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.138 -1.844 6.119 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.018 -0.346 5.217 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.228 0.579 8.520 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.793 0.873 8.598 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.423 -1.659 4.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.047 0.209 6.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.786 -1.811 3.354 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.599 -0.881 4.769 1.00 0.00 H new ATOM 507 N GLU A 688 -1.193 -0.251 7.448 1.00 0.00 N ATOM 508 CA GLU A 688 -2.591 -0.217 6.915 1.00 0.00 C ATOM 509 C GLU A 688 -3.111 1.228 6.832 1.00 0.00 C ATOM 510 O GLU A 688 -3.646 1.624 5.816 1.00 0.00 O ATOM 511 CB GLU A 688 -3.463 -1.047 7.877 1.00 0.00 C ATOM 512 CG GLU A 688 -2.605 -2.035 8.679 1.00 0.00 C ATOM 513 CD GLU A 688 -3.498 -3.135 9.260 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.696 -3.080 9.033 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.969 -4.012 9.922 1.00 0.00 O ATOM 0 H GLU A 688 -1.115 -0.330 8.462 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.624 -0.629 5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.993 -0.382 8.559 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.219 -1.592 7.311 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.841 -2.474 8.037 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.085 -1.513 9.482 1.00 0.00 H new ATOM 522 N PRO A 689 -2.943 1.978 7.898 1.00 0.00 N ATOM 523 CA PRO A 689 -3.414 3.383 7.915 1.00 0.00 C ATOM 524 C PRO A 689 -2.566 4.237 6.970 1.00 0.00 C ATOM 525 O PRO A 689 -2.837 5.402 6.758 1.00 0.00 O ATOM 526 CB PRO A 689 -3.193 3.794 9.373 1.00 0.00 C ATOM 527 CG PRO A 689 -2.595 2.597 10.136 1.00 0.00 C ATOM 528 CD PRO A 689 -2.287 1.483 9.129 1.00 0.00 C ATOM 0 HA PRO A 689 -4.446 3.506 7.587 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.521 4.651 9.427 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.136 4.099 9.827 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.687 2.897 10.659 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.295 2.241 10.892 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.215 1.345 8.991 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.693 0.523 9.448 1.00 0.00 H new ATOM 536 N SER A 690 -1.540 3.663 6.404 1.00 0.00 N ATOM 537 CA SER A 690 -0.667 4.434 5.477 1.00 0.00 C ATOM 538 C SER A 690 0.004 5.590 6.224 1.00 0.00 C ATOM 539 O SER A 690 -0.059 6.731 5.811 1.00 0.00 O ATOM 540 CB SER A 690 -1.606 4.958 4.390 1.00 0.00 C ATOM 541 OG SER A 690 -2.060 6.259 4.741 1.00 0.00 O ATOM 0 H SER A 690 -1.269 2.690 6.545 1.00 0.00 H new ATOM 0 HA SER A 690 0.134 3.825 5.057 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.088 4.988 3.431 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.455 4.285 4.273 1.00 0.00 H new ATOM 0 HG SER A 690 -2.679 6.196 5.498 1.00 0.00 H new ATOM 547 N ASN A 691 0.654 5.302 7.321 1.00 0.00 N ATOM 548 CA ASN A 691 1.331 6.390 8.090 1.00 0.00 C ATOM 549 C ASN A 691 2.702 6.706 7.479 1.00 0.00 C ATOM 550 O ASN A 691 3.536 7.339 8.097 1.00 0.00 O ATOM 551 CB ASN A 691 1.487 5.844 9.511 1.00 0.00 C ATOM 552 CG ASN A 691 2.307 4.553 9.482 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.378 4.514 8.913 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.845 3.490 10.081 1.00 0.00 N ATOM 0 H ASN A 691 0.746 4.366 7.717 1.00 0.00 H new ATOM 0 HA ASN A 691 0.758 7.317 8.073 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.978 6.584 10.143 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.506 5.653 9.947 1.00 0.00 H new ATOM 0 HD21 ASN A 691 2.384 2.624 10.072 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.945 3.525 10.559 1.00 0.00 H new ATOM 561 N VAL A 692 2.940 6.275 6.269 1.00 0.00 N ATOM 562 CA VAL A 692 4.251 6.554 5.614 1.00 0.00 C ATOM 563 C VAL A 692 4.022 6.964 4.152 1.00 0.00 C ATOM 564 O VAL A 692 4.242 6.179 3.251 1.00 0.00 O ATOM 565 CB VAL A 692 5.025 5.236 5.686 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.578 5.039 7.098 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.089 4.074 5.344 1.00 0.00 C ATOM 0 H VAL A 692 2.280 5.740 5.704 1.00 0.00 H new ATOM 0 HA VAL A 692 4.794 7.366 6.098 1.00 0.00 H new ATOM 0 HB VAL A 692 5.849 5.265 4.974 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.128 4.099 7.145 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.246 5.864 7.345 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.754 5.013 7.811 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.641 3.135 5.395 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.264 4.050 6.056 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.695 4.209 4.337 1.00 0.00 H new ATOM 577 N PRO A 693 3.577 8.184 3.963 1.00 0.00 N ATOM 578 CA PRO A 693 3.310 8.697 2.597 1.00 0.00 C ATOM 579 C PRO A 693 4.585 8.671 1.748 1.00 0.00 C ATOM 580 O PRO A 693 4.542 8.807 0.542 1.00 0.00 O ATOM 581 CB PRO A 693 2.853 10.135 2.861 1.00 0.00 C ATOM 582 CG PRO A 693 2.879 10.393 4.380 1.00 0.00 C ATOM 583 CD PRO A 693 3.325 9.109 5.093 1.00 0.00 C ATOM 0 HA PRO A 693 2.579 8.107 2.045 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.507 10.839 2.347 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.848 10.290 2.469 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.562 11.210 4.612 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.891 10.694 4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.220 9.269 5.694 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.555 8.729 5.764 1.00 0.00 H new ATOM 591 N ALA A 694 5.718 8.498 2.369 1.00 0.00 N ATOM 592 CA ALA A 694 6.994 8.466 1.598 1.00 0.00 C ATOM 593 C ALA A 694 7.049 7.220 0.707 1.00 0.00 C ATOM 594 O ALA A 694 7.514 7.267 -0.414 1.00 0.00 O ATOM 595 CB ALA A 694 8.095 8.414 2.657 1.00 0.00 C ATOM 0 H ALA A 694 5.817 8.377 3.377 1.00 0.00 H new ATOM 0 HA ALA A 694 7.098 9.329 0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.069 8.388 2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.031 9.298 3.292 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.971 7.519 3.267 1.00 0.00 H new ATOM 601 N LEU A 695 6.581 6.105 1.198 1.00 0.00 N ATOM 602 CA LEU A 695 6.615 4.863 0.372 1.00 0.00 C ATOM 603 C LEU A 695 5.190 4.394 0.054 1.00 0.00 C ATOM 604 O LEU A 695 4.976 3.566 -0.810 1.00 0.00 O ATOM 605 CB LEU A 695 7.413 3.844 1.220 1.00 0.00 C ATOM 606 CG LEU A 695 6.513 2.782 1.883 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.368 3.445 2.651 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.943 1.841 0.818 1.00 0.00 C ATOM 0 H LEU A 695 6.179 5.999 2.129 1.00 0.00 H new ATOM 0 HA LEU A 695 7.089 5.006 -0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 695 8.147 3.347 0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.968 4.377 1.992 1.00 0.00 H new ATOM 0 HG LEU A 695 7.118 2.210 2.586 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.746 2.677 3.111 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.777 4.093 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.764 4.038 1.964 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.308 1.094 1.295 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.353 2.415 0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.761 1.343 0.297 1.00 0.00 H new ATOM 620 N TRP A 696 4.212 4.922 0.738 1.00 0.00 N ATOM 621 CA TRP A 696 2.805 4.510 0.467 1.00 0.00 C ATOM 622 C TRP A 696 2.029 5.668 -0.165 1.00 0.00 C ATOM 623 O TRP A 696 1.483 6.509 0.522 1.00 0.00 O ATOM 624 CB TRP A 696 2.220 4.160 1.835 1.00 0.00 C ATOM 625 CG TRP A 696 2.191 2.674 2.009 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.675 2.012 3.086 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.664 1.657 1.107 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.479 0.656 2.904 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.859 0.386 1.698 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.042 1.713 -0.154 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.451 -0.787 1.062 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.631 0.535 -0.797 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.835 -0.713 -0.190 1.00 0.00 C ATOM 0 H TRP A 696 4.326 5.621 1.472 1.00 0.00 H new ATOM 0 HA TRP A 696 2.749 3.671 -0.226 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.818 4.616 2.624 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.212 4.565 1.924 1.00 0.00 H new ATOM 0 HD1 TRP A 696 3.139 2.469 3.948 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.758 -0.058 3.577 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.880 2.669 -0.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.610 -1.745 1.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.155 0.590 -1.765 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.516 -1.616 -0.690 1.00 0.00 H new ATOM 644 N GLN A 697 1.968 5.716 -1.467 1.00 0.00 N ATOM 645 CA GLN A 697 1.219 6.817 -2.137 1.00 0.00 C ATOM 646 C GLN A 697 -0.163 6.316 -2.557 1.00 0.00 C ATOM 647 O GLN A 697 -0.292 5.477 -3.426 1.00 0.00 O ATOM 648 CB GLN A 697 2.055 7.182 -3.364 1.00 0.00 C ATOM 649 CG GLN A 697 1.231 8.071 -4.297 1.00 0.00 C ATOM 650 CD GLN A 697 2.171 8.905 -5.171 1.00 0.00 C ATOM 651 OE1 GLN A 697 3.228 9.312 -4.729 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.830 9.176 -6.401 1.00 0.00 N ATOM 0 H GLN A 697 2.404 5.041 -2.096 1.00 0.00 H new ATOM 0 HA GLN A 697 1.068 7.677 -1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.963 7.702 -3.057 1.00 0.00 H new ATOM 0 HB3 GLN A 697 2.366 6.278 -3.887 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.584 7.457 -4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.583 8.726 -3.714 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.943 8.834 -6.771 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.450 9.729 -6.992 1.00 0.00 H new ATOM 661 N LEU A 698 -1.198 6.809 -1.935 1.00 0.00 N ATOM 662 CA LEU A 698 -2.568 6.344 -2.291 1.00 0.00 C ATOM 663 C LEU A 698 -3.259 7.344 -3.220 1.00 0.00 C ATOM 664 O LEU A 698 -2.642 8.247 -3.750 1.00 0.00 O ATOM 665 CB LEU A 698 -3.302 6.240 -0.950 1.00 0.00 C ATOM 666 CG LEU A 698 -3.775 7.626 -0.495 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.304 7.691 -0.553 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.313 7.869 0.943 1.00 0.00 C ATOM 0 H LEU A 698 -1.155 7.512 -1.197 1.00 0.00 H new ATOM 0 HA LEU A 698 -2.556 5.395 -2.827 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.156 5.570 -1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.641 5.809 -0.198 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.354 8.388 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.639 8.677 -0.229 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.637 7.512 -1.575 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.726 6.931 0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -3.647 8.853 1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -3.737 7.106 1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.225 7.821 0.989 1.00 0.00 H new ATOM 680 N GLN A 699 -4.538 7.192 -3.414 1.00 0.00 N ATOM 681 CA GLN A 699 -5.278 8.134 -4.303 1.00 0.00 C ATOM 682 C GLN A 699 -6.778 8.075 -4.006 1.00 0.00 C ATOM 683 CB GLN A 699 -4.991 7.654 -5.726 1.00 0.00 C ATOM 684 CG GLN A 699 -5.358 6.174 -5.855 1.00 0.00 C ATOM 685 CD GLN A 699 -5.457 5.803 -7.335 1.00 0.00 C ATOM 686 OE1 GLN A 699 -6.387 6.197 -8.011 1.00 0.00 O ATOM 687 NE2 GLN A 699 -4.533 5.056 -7.871 1.00 0.00 N ATOM 0 H GLN A 699 -5.106 6.455 -2.995 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.966 9.168 -4.155 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.563 8.244 -6.442 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -3.937 7.799 -5.964 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -4.606 5.557 -5.364 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.307 5.978 -5.355 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -3.752 4.725 -7.304 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -4.591 4.802 -8.857 1.00 0.00 H new