USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 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 -27:sc= 0.114 USER MOD Set 1.2: A 690 SER OG : rot -56:sc= -0.196! USER MOD Single : A 657 GLN : amide:sc= -0.0373 X(o=-0.037,f=0) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 660 THR OG1 : rot 105:sc= 0.262 USER MOD Single : A 662 TYR OH : rot 0:sc= 0.196 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0971 USER MOD Single : A 666 GLN : amide:sc= -3.72! C(o=-3.7!,f=-9.5!) USER MOD Single : A 669 THR OG1 : rot 33:sc= -1.92! USER MOD Single : A 670 TYR OH : rot -121:sc= -0.612! USER MOD Single : A 671 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 674 THR OG1 : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot 75:sc= -1.17 USER MOD Single : A 679 GLN : amide:sc=-0.00443 X(o=-0.0044,f=0) USER MOD Single : A 681 HIS : no HD1:sc= -3.99! C(o=-4!,f=-8.3!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -83:sc= 1.04 USER MOD Single : A 691 ASN :FLIP amide:sc= -1.11 F(o=-2.3,f=-1.1) USER MOD Single : A 697 GLN : amide:sc= -1.89! C(o=-1.9!,f=-4.4!) USER MOD Single : A 699 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -8.134 -4.886 -1.519 1.00 0.00 N ATOM 2 CA ALA A 655 -7.249 -5.855 -2.228 1.00 0.00 C ATOM 3 C ALA A 655 -5.889 -5.937 -1.530 1.00 0.00 C ATOM 4 O ALA A 655 -5.174 -6.911 -1.657 1.00 0.00 O ATOM 5 CB ALA A 655 -7.093 -5.290 -3.640 1.00 0.00 C ATOM 0 HA ALA A 655 -7.664 -6.863 -2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -6.453 -5.949 -4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -8.072 -5.219 -4.114 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -6.643 -4.299 -3.588 1.00 0.00 H new ATOM 10 N TRP A 656 -5.528 -4.924 -0.791 1.00 0.00 N ATOM 11 CA TRP A 656 -4.216 -4.948 -0.085 1.00 0.00 C ATOM 12 C TRP A 656 -4.071 -6.249 0.713 1.00 0.00 C ATOM 13 O TRP A 656 -5.017 -6.738 1.296 1.00 0.00 O ATOM 14 CB TRP A 656 -4.250 -3.744 0.856 1.00 0.00 C ATOM 15 CG TRP A 656 -3.006 -3.721 1.685 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.822 -3.197 1.293 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.801 -4.234 3.033 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.904 -3.354 2.316 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.460 -3.988 3.409 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.641 -4.880 3.958 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -0.967 -4.371 4.658 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.149 -5.267 5.215 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.815 -5.014 5.564 1.00 0.00 C ATOM 0 H TRP A 656 -6.084 -4.082 -0.646 1.00 0.00 H new ATOM 0 HA TRP A 656 -3.374 -4.901 -0.775 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.333 -2.822 0.281 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.128 -3.798 1.500 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.626 -2.732 0.338 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.065 -3.040 2.268 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.671 -5.080 3.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 0.061 -4.172 4.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -3.803 -5.763 5.917 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.443 -5.316 6.532 1.00 0.00 H new ATOM 34 N GLN A 657 -2.893 -6.811 0.742 1.00 0.00 N ATOM 35 CA GLN A 657 -2.690 -8.079 1.503 1.00 0.00 C ATOM 36 C GLN A 657 -1.589 -7.897 2.552 1.00 0.00 C ATOM 37 O GLN A 657 -0.474 -7.534 2.238 1.00 0.00 O ATOM 38 CB GLN A 657 -2.268 -9.107 0.452 1.00 0.00 C ATOM 39 CG GLN A 657 -3.506 -9.626 -0.281 1.00 0.00 C ATOM 40 CD GLN A 657 -3.205 -11.000 -0.884 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.007 -11.908 -0.789 1.00 0.00 O ATOM 42 NE2 GLN A 657 -2.075 -11.195 -1.508 1.00 0.00 N ATOM 0 H GLN A 657 -2.063 -6.448 0.273 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.588 -8.389 2.038 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.576 -8.654 -0.258 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.741 -9.934 0.928 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.347 -9.696 0.409 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.796 -8.928 -1.067 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -1.400 -10.435 -1.590 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -1.867 -12.107 -1.914 1.00 0.00 H new ATOM 51 N VAL A 658 -1.897 -8.146 3.796 1.00 0.00 N ATOM 52 CA VAL A 658 -0.869 -7.987 4.867 1.00 0.00 C ATOM 53 C VAL A 658 0.220 -9.052 4.718 1.00 0.00 C ATOM 54 O VAL A 658 0.003 -10.099 4.141 1.00 0.00 O ATOM 55 CB VAL A 658 -1.632 -8.177 6.178 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.332 -9.537 6.171 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.651 -8.117 7.350 1.00 0.00 C ATOM 0 H VAL A 658 -2.815 -8.452 4.118 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.371 -7.018 4.822 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.376 -7.387 6.282 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.876 -9.671 7.106 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.031 -9.582 5.336 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.589 -10.328 6.066 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.193 -8.252 8.286 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.092 -8.908 7.244 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.151 -7.148 7.357 1.00 0.00 H new ATOM 67 N ASN A 659 1.391 -8.793 5.233 1.00 0.00 N ATOM 68 CA ASN A 659 2.493 -9.792 5.118 1.00 0.00 C ATOM 69 C ASN A 659 2.777 -10.091 3.645 1.00 0.00 C ATOM 70 O ASN A 659 2.846 -11.233 3.235 1.00 0.00 O ATOM 71 CB ASN A 659 1.973 -11.040 5.830 1.00 0.00 C ATOM 72 CG ASN A 659 3.030 -11.539 6.818 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.055 -11.123 7.959 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.910 -12.418 6.423 1.00 0.00 N ATOM 0 H ASN A 659 1.633 -7.934 5.728 1.00 0.00 H new ATOM 0 HA ASN A 659 3.425 -9.435 5.556 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.046 -10.812 6.356 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.743 -11.818 5.102 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.620 -12.756 7.073 1.00 0.00 H new ATOM 0 HD22 ASN A 659 3.888 -12.767 5.465 1.00 0.00 H new ATOM 81 N THR A 660 2.940 -9.073 2.845 1.00 0.00 N ATOM 82 CA THR A 660 3.217 -9.300 1.398 1.00 0.00 C ATOM 83 C THR A 660 4.268 -8.308 0.895 1.00 0.00 C ATOM 84 O THR A 660 4.186 -7.122 1.146 1.00 0.00 O ATOM 85 CB THR A 660 1.876 -9.063 0.700 1.00 0.00 C ATOM 86 OG1 THR A 660 0.872 -9.851 1.325 1.00 0.00 O ATOM 87 CG2 THR A 660 1.990 -9.453 -0.774 1.00 0.00 C ATOM 0 H THR A 660 2.893 -8.095 3.130 1.00 0.00 H new ATOM 0 HA THR A 660 3.609 -10.298 1.204 1.00 0.00 H new ATOM 0 HB THR A 660 1.609 -8.009 0.774 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.301 -9.276 1.877 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.034 -9.284 -1.270 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.759 -8.847 -1.252 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.258 -10.507 -0.852 1.00 0.00 H new ATOM 95 N ALA A 661 5.253 -8.783 0.184 1.00 0.00 N ATOM 96 CA ALA A 661 6.307 -7.864 -0.336 1.00 0.00 C ATOM 97 C ALA A 661 5.793 -7.116 -1.569 1.00 0.00 C ATOM 98 O ALA A 661 5.449 -7.713 -2.570 1.00 0.00 O ATOM 99 CB ALA A 661 7.478 -8.773 -0.712 1.00 0.00 C ATOM 0 H ALA A 661 5.375 -9.766 -0.060 1.00 0.00 H new ATOM 0 HA ALA A 661 6.596 -7.111 0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.296 -8.169 -1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.817 -9.314 0.172 1.00 0.00 H new ATOM 0 HB3 ALA A 661 7.156 -9.485 -1.472 1.00 0.00 H new ATOM 105 N TYR A 662 5.738 -5.816 -1.504 1.00 0.00 N ATOM 106 CA TYR A 662 5.246 -5.031 -2.673 1.00 0.00 C ATOM 107 C TYR A 662 6.412 -4.312 -3.353 1.00 0.00 C ATOM 108 O TYR A 662 7.358 -3.896 -2.711 1.00 0.00 O ATOM 109 CB TYR A 662 4.258 -4.023 -2.084 1.00 0.00 C ATOM 110 CG TYR A 662 2.955 -4.720 -1.777 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.357 -5.542 -2.740 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.344 -4.545 -0.530 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.149 -6.190 -2.455 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.136 -5.193 -0.245 1.00 0.00 C ATOM 115 CZ TYR A 662 0.538 -6.014 -1.208 1.00 0.00 C ATOM 116 OH TYR A 662 -0.652 -6.654 -0.928 1.00 0.00 O ATOM 0 H TYR A 662 6.012 -5.262 -0.693 1.00 0.00 H new ATOM 0 HA TYR A 662 4.779 -5.661 -3.430 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.670 -3.581 -1.177 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.090 -3.208 -2.788 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.828 -5.676 -3.703 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.804 -3.910 0.212 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.689 -6.825 -3.197 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.666 -5.059 0.718 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.928 -7.186 -1.703 1.00 0.00 H new ATOM 126 N THR A 663 6.356 -4.163 -4.648 1.00 0.00 N ATOM 127 CA THR A 663 7.465 -3.472 -5.368 1.00 0.00 C ATOM 128 C THR A 663 7.070 -2.027 -5.689 1.00 0.00 C ATOM 129 O THR A 663 5.912 -1.666 -5.644 1.00 0.00 O ATOM 130 CB THR A 663 7.665 -4.274 -6.655 1.00 0.00 C ATOM 131 OG1 THR A 663 6.405 -4.731 -7.125 1.00 0.00 O ATOM 132 CG2 THR A 663 8.573 -5.473 -6.375 1.00 0.00 C ATOM 0 H THR A 663 5.591 -4.489 -5.239 1.00 0.00 H new ATOM 0 HA THR A 663 8.377 -3.426 -4.773 1.00 0.00 H new ATOM 0 HB THR A 663 8.128 -3.640 -7.411 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.530 -5.244 -7.951 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.715 -6.044 -7.293 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.539 -5.121 -6.013 1.00 0.00 H new ATOM 0 HG23 THR A 663 8.113 -6.109 -5.619 1.00 0.00 H new ATOM 140 N ALA A 664 8.026 -1.200 -6.013 1.00 0.00 N ATOM 141 CA ALA A 664 7.707 0.221 -6.336 1.00 0.00 C ATOM 142 C ALA A 664 6.733 0.295 -7.516 1.00 0.00 C ATOM 143 O ALA A 664 7.026 -0.159 -8.604 1.00 0.00 O ATOM 144 CB ALA A 664 9.048 0.851 -6.711 1.00 0.00 C ATOM 0 H ALA A 664 9.014 -1.446 -6.068 1.00 0.00 H new ATOM 0 HA ALA A 664 7.231 0.735 -5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.899 1.901 -6.963 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.734 0.774 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.468 0.328 -7.570 1.00 0.00 H new ATOM 150 N GLY A 665 5.578 0.868 -7.312 1.00 0.00 N ATOM 151 CA GLY A 665 4.591 0.974 -8.425 1.00 0.00 C ATOM 152 C GLY A 665 3.525 -0.114 -8.279 1.00 0.00 C ATOM 153 O GLY A 665 2.958 -0.574 -9.251 1.00 0.00 O ATOM 0 H GLY A 665 5.275 1.267 -6.424 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.123 1.958 -8.415 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.099 0.872 -9.384 1.00 0.00 H new ATOM 157 N GLN A 666 3.243 -0.529 -7.073 1.00 0.00 N ATOM 158 CA GLN A 666 2.210 -1.587 -6.873 1.00 0.00 C ATOM 159 C GLN A 666 0.828 -0.953 -6.685 1.00 0.00 C ATOM 160 O GLN A 666 0.674 0.252 -6.745 1.00 0.00 O ATOM 161 CB GLN A 666 2.636 -2.326 -5.605 1.00 0.00 C ATOM 162 CG GLN A 666 2.620 -3.832 -5.862 1.00 0.00 C ATOM 163 CD GLN A 666 1.314 -4.428 -5.329 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.616 -3.798 -4.559 1.00 0.00 O ATOM 165 NE2 GLN A 666 0.954 -5.622 -5.709 1.00 0.00 N ATOM 0 H GLN A 666 3.682 -0.182 -6.220 1.00 0.00 H new ATOM 0 HA GLN A 666 2.138 -2.257 -7.730 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.634 -2.008 -5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.963 -2.079 -4.784 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.713 -4.030 -6.930 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.473 -4.304 -5.374 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.540 -6.150 -6.355 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.086 -6.028 -5.360 1.00 0.00 H new ATOM 174 N LEU A 667 -0.176 -1.755 -6.461 1.00 0.00 N ATOM 175 CA LEU A 667 -1.548 -1.201 -6.273 1.00 0.00 C ATOM 176 C LEU A 667 -2.296 -1.984 -5.191 1.00 0.00 C ATOM 177 O LEU A 667 -2.557 -3.162 -5.334 1.00 0.00 O ATOM 178 CB LEU A 667 -2.233 -1.378 -7.628 1.00 0.00 C ATOM 179 CG LEU A 667 -2.833 -0.046 -8.076 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.198 -0.122 -9.560 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.094 0.247 -7.259 1.00 0.00 C ATOM 0 H LEU A 667 -0.106 -2.771 -6.400 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.530 -0.159 -5.954 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.514 -1.732 -8.367 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.014 -2.135 -7.556 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.104 0.749 -7.920 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -3.626 0.829 -9.879 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.302 -0.331 -10.145 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.926 -0.918 -9.715 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.522 1.197 -7.579 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.822 -0.549 -7.415 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.837 0.302 -6.201 1.00 0.00 H new ATOM 193 N VAL A 668 -2.649 -1.341 -4.111 1.00 0.00 N ATOM 194 CA VAL A 668 -3.386 -2.052 -3.026 1.00 0.00 C ATOM 195 C VAL A 668 -4.630 -1.251 -2.629 1.00 0.00 C ATOM 196 O VAL A 668 -4.693 -0.057 -2.824 1.00 0.00 O ATOM 197 CB VAL A 668 -2.401 -2.141 -1.855 1.00 0.00 C ATOM 198 CG1 VAL A 668 -1.008 -2.501 -2.378 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.337 -0.793 -1.125 1.00 0.00 C ATOM 0 H VAL A 668 -2.459 -0.355 -3.933 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.727 -3.040 -3.336 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.741 -2.912 -1.163 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.311 -2.563 -1.543 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.049 -3.463 -2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.672 -1.734 -3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.635 -0.862 -0.294 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.004 -0.020 -1.817 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.326 -0.538 -0.745 1.00 0.00 H new ATOM 209 N THR A 669 -5.618 -1.895 -2.072 1.00 0.00 N ATOM 210 CA THR A 669 -6.847 -1.155 -1.662 1.00 0.00 C ATOM 211 C THR A 669 -7.364 -1.694 -0.328 1.00 0.00 C ATOM 212 O THR A 669 -7.660 -2.866 -0.200 1.00 0.00 O ATOM 213 CB THR A 669 -7.861 -1.416 -2.777 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.922 -2.811 -3.042 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.435 -0.672 -4.043 1.00 0.00 C ATOM 0 H THR A 669 -5.629 -2.897 -1.883 1.00 0.00 H new ATOM 0 HA THR A 669 -6.662 -0.090 -1.525 1.00 0.00 H new ATOM 0 HB THR A 669 -8.843 -1.061 -2.465 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.761 -3.309 -2.213 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.159 -0.859 -4.836 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.390 0.398 -3.838 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.452 -1.023 -4.358 1.00 0.00 H new ATOM 223 N TYR A 670 -7.479 -0.859 0.671 1.00 0.00 N ATOM 224 CA TYR A 670 -7.980 -1.360 1.983 1.00 0.00 C ATOM 225 C TYR A 670 -9.508 -1.462 1.966 1.00 0.00 C ATOM 226 O TYR A 670 -10.137 -1.255 0.945 1.00 0.00 O ATOM 227 CB TYR A 670 -7.510 -0.334 3.011 1.00 0.00 C ATOM 228 CG TYR A 670 -6.020 -0.473 3.198 1.00 0.00 C ATOM 229 CD1 TYR A 670 -5.493 -1.596 3.848 1.00 0.00 C ATOM 230 CD2 TYR A 670 -5.163 0.519 2.715 1.00 0.00 C ATOM 231 CE1 TYR A 670 -4.107 -1.723 4.013 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.779 0.394 2.879 1.00 0.00 C ATOM 233 CZ TYR A 670 -3.251 -0.726 3.528 1.00 0.00 C ATOM 234 OH TYR A 670 -1.887 -0.849 3.689 1.00 0.00 O ATOM 0 H TYR A 670 -7.251 0.135 0.637 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.605 -2.357 2.213 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.755 0.674 2.676 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -8.024 -0.489 3.959 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -6.154 -2.364 4.222 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.570 1.385 2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -3.699 -2.589 4.514 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -3.119 1.162 2.504 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.548 -0.085 4.200 1.00 0.00 H new ATOM 244 N ASN A 671 -10.098 -1.794 3.088 1.00 0.00 N ATOM 245 CA ASN A 671 -11.587 -1.934 3.169 1.00 0.00 C ATOM 246 C ASN A 671 -12.292 -0.984 2.199 1.00 0.00 C ATOM 247 O ASN A 671 -13.258 -1.344 1.556 1.00 0.00 O ATOM 248 CB ASN A 671 -11.937 -1.574 4.613 1.00 0.00 C ATOM 249 CG ASN A 671 -11.807 -2.817 5.494 1.00 0.00 C ATOM 250 OD1 ASN A 671 -10.728 -3.351 5.658 1.00 0.00 O ATOM 251 ND2 ASN A 671 -12.871 -3.305 6.074 1.00 0.00 N ATOM 0 H ASN A 671 -9.606 -1.976 3.962 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.909 -2.939 2.898 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -11.274 -0.788 4.974 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.953 -1.183 4.665 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -12.796 -4.134 6.664 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -13.777 -2.857 5.937 1.00 0.00 H new ATOM 258 N GLY A 672 -11.820 0.224 2.084 1.00 0.00 N ATOM 259 CA GLY A 672 -12.470 1.185 1.152 1.00 0.00 C ATOM 260 C GLY A 672 -11.492 2.309 0.814 1.00 0.00 C ATOM 261 O GLY A 672 -11.842 3.472 0.825 1.00 0.00 O ATOM 0 H GLY A 672 -11.014 0.587 2.593 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -12.779 0.672 0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.371 1.597 1.607 1.00 0.00 H new ATOM 265 N LYS A 673 -10.267 1.975 0.515 1.00 0.00 N ATOM 266 CA LYS A 673 -9.275 3.038 0.181 1.00 0.00 C ATOM 267 C LYS A 673 -8.378 2.600 -0.978 1.00 0.00 C ATOM 268 O LYS A 673 -8.078 1.433 -1.142 1.00 0.00 O ATOM 269 CB LYS A 673 -8.444 3.225 1.447 1.00 0.00 C ATOM 270 CG LYS A 673 -9.352 3.627 2.609 1.00 0.00 C ATOM 271 CD LYS A 673 -9.810 5.071 2.415 1.00 0.00 C ATOM 272 CE LYS A 673 -10.155 5.686 3.773 1.00 0.00 C ATOM 273 NZ LYS A 673 -11.021 6.854 3.456 1.00 0.00 N ATOM 0 H LYS A 673 -9.911 1.020 0.487 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.765 3.960 -0.130 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -7.918 2.301 1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.685 3.991 1.285 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.215 2.963 2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -8.819 3.526 3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -9.024 5.651 1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -10.680 5.102 1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -10.675 4.970 4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -9.256 5.994 4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -11.300 7.329 4.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -10.497 7.521 2.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -11.872 6.529 2.954 1.00 0.00 H new ATOM 287 N THR A 674 -7.940 3.536 -1.775 1.00 0.00 N ATOM 288 CA THR A 674 -7.052 3.193 -2.922 1.00 0.00 C ATOM 289 C THR A 674 -5.609 3.596 -2.601 1.00 0.00 C ATOM 290 O THR A 674 -5.331 4.731 -2.270 1.00 0.00 O ATOM 291 CB THR A 674 -7.594 4.010 -4.096 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.011 4.079 -4.007 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.194 3.343 -5.413 1.00 0.00 C ATOM 0 H THR A 674 -8.160 4.528 -1.681 1.00 0.00 H new ATOM 0 HA THR A 674 -7.043 2.125 -3.142 1.00 0.00 H new ATOM 0 HB THR A 674 -7.178 5.017 -4.062 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.361 4.604 -4.757 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.581 3.926 -6.249 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.107 3.291 -5.479 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.608 2.336 -5.451 1.00 0.00 H new ATOM 301 N TYR A 675 -4.692 2.672 -2.686 1.00 0.00 N ATOM 302 CA TYR A 675 -3.271 3.000 -2.377 1.00 0.00 C ATOM 303 C TYR A 675 -2.346 2.473 -3.473 1.00 0.00 C ATOM 304 O TYR A 675 -2.693 1.581 -4.221 1.00 0.00 O ATOM 305 CB TYR A 675 -2.975 2.281 -1.061 1.00 0.00 C ATOM 306 CG TYR A 675 -3.487 3.101 0.096 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.686 4.104 0.654 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.760 2.854 0.615 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.162 4.858 1.731 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.234 3.608 1.693 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.436 4.612 2.251 1.00 0.00 C ATOM 312 OH TYR A 675 -4.905 5.357 3.314 1.00 0.00 O ATOM 0 H TYR A 675 -4.865 1.704 -2.956 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.111 4.076 -2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.447 1.298 -1.059 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.902 2.120 -0.958 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.702 4.295 0.253 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -5.378 2.081 0.184 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -2.544 5.632 2.162 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -6.218 3.415 2.095 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.149 5.672 3.852 1.00 0.00 H new ATOM 322 N LYS A 676 -1.162 3.013 -3.564 1.00 0.00 N ATOM 323 CA LYS A 676 -0.203 2.539 -4.597 1.00 0.00 C ATOM 324 C LYS A 676 1.208 2.485 -4.000 1.00 0.00 C ATOM 325 O LYS A 676 1.674 3.430 -3.396 1.00 0.00 O ATOM 326 CB LYS A 676 -0.298 3.565 -5.735 1.00 0.00 C ATOM 327 CG LYS A 676 0.681 4.719 -5.500 1.00 0.00 C ATOM 328 CD LYS A 676 0.260 5.916 -6.351 1.00 0.00 C ATOM 329 CE LYS A 676 1.421 6.340 -7.254 1.00 0.00 C ATOM 330 NZ LYS A 676 0.855 6.341 -8.632 1.00 0.00 N ATOM 0 H LYS A 676 -0.818 3.764 -2.965 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.428 1.536 -4.958 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.078 3.082 -6.687 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -1.315 3.951 -5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.692 4.993 -4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.694 4.411 -5.760 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.608 5.657 -6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -0.036 6.745 -5.709 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.795 7.327 -6.980 1.00 0.00 H new ATOM 0 HE3 LYS A 676 2.259 5.648 -7.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 1.592 6.622 -9.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 0.513 5.387 -8.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 0.064 7.014 -8.682 1.00 0.00 H new ATOM 344 N CYS A 677 1.884 1.385 -4.160 1.00 0.00 N ATOM 345 CA CYS A 677 3.260 1.269 -3.596 1.00 0.00 C ATOM 346 C CYS A 677 4.253 2.050 -4.458 1.00 0.00 C ATOM 347 O CYS A 677 4.194 2.020 -5.671 1.00 0.00 O ATOM 348 CB CYS A 677 3.576 -0.225 -3.626 1.00 0.00 C ATOM 349 SG CYS A 677 4.486 -0.680 -2.129 1.00 0.00 S ATOM 0 H CYS A 677 1.546 0.560 -4.656 1.00 0.00 H new ATOM 0 HA CYS A 677 3.330 1.678 -2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.653 -0.801 -3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.166 -0.465 -4.510 1.00 0.00 H new ATOM 0 HG CYS A 677 3.668 -0.722 -1.120 1.00 0.00 H new ATOM 355 N LEU A 678 5.162 2.753 -3.841 1.00 0.00 N ATOM 356 CA LEU A 678 6.154 3.539 -4.626 1.00 0.00 C ATOM 357 C LEU A 678 7.570 3.012 -4.384 1.00 0.00 C ATOM 358 O LEU A 678 8.512 3.422 -5.033 1.00 0.00 O ATOM 359 CB LEU A 678 6.019 4.971 -4.107 1.00 0.00 C ATOM 360 CG LEU A 678 5.492 5.870 -5.225 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.493 6.873 -4.647 1.00 0.00 C ATOM 362 CD2 LEU A 678 6.659 6.624 -5.864 1.00 0.00 C ATOM 0 H LEU A 678 5.261 2.817 -2.828 1.00 0.00 H new ATOM 0 HA LEU A 678 5.975 3.472 -5.699 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.341 4.998 -3.254 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.985 5.335 -3.758 1.00 0.00 H new ATOM 0 HG LEU A 678 4.996 5.259 -5.979 1.00 0.00 H new ATOM 0 HD11 LEU A 678 4.118 7.514 -5.445 1.00 0.00 H new ATOM 0 HD12 LEU A 678 3.661 6.336 -4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 678 4.987 7.485 -3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 678 6.285 7.266 -6.662 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.154 7.235 -5.109 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.371 5.910 -6.277 1.00 0.00 H new ATOM 374 N GLN A 679 7.733 2.109 -3.455 1.00 0.00 N ATOM 375 CA GLN A 679 9.095 1.566 -3.180 1.00 0.00 C ATOM 376 C GLN A 679 9.009 0.091 -2.753 1.00 0.00 C ATOM 377 O GLN A 679 8.111 -0.287 -2.026 1.00 0.00 O ATOM 378 CB GLN A 679 9.632 2.424 -2.033 1.00 0.00 C ATOM 379 CG GLN A 679 10.946 3.083 -2.458 1.00 0.00 C ATOM 380 CD GLN A 679 11.341 4.146 -1.430 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.341 4.012 -0.753 1.00 0.00 O ATOM 382 NE2 GLN A 679 10.593 5.206 -1.284 1.00 0.00 N ATOM 0 H GLN A 679 6.986 1.725 -2.877 1.00 0.00 H new ATOM 0 HA GLN A 679 9.739 1.602 -4.059 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.902 3.187 -1.763 1.00 0.00 H new ATOM 0 HB3 GLN A 679 9.792 1.808 -1.148 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.732 2.332 -2.540 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.835 3.538 -3.442 1.00 0.00 H new ATOM 0 HE21 GLN A 679 9.753 5.320 -1.852 1.00 0.00 H new ATOM 0 HE22 GLN A 679 10.848 5.920 -0.602 1.00 0.00 H new ATOM 391 N PRO A 680 9.951 -0.701 -3.214 1.00 0.00 N ATOM 392 CA PRO A 680 9.974 -2.144 -2.868 1.00 0.00 C ATOM 393 C PRO A 680 10.131 -2.335 -1.356 1.00 0.00 C ATOM 394 O PRO A 680 11.226 -2.328 -0.831 1.00 0.00 O ATOM 395 CB PRO A 680 11.211 -2.650 -3.615 1.00 0.00 C ATOM 396 CG PRO A 680 11.853 -1.471 -4.369 1.00 0.00 C ATOM 397 CD PRO A 680 11.030 -0.204 -4.100 1.00 0.00 C ATOM 0 HA PRO A 680 9.060 -2.672 -3.140 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.924 -3.083 -2.914 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.933 -3.439 -4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.883 -1.329 -4.041 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.885 -1.680 -5.438 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.625 0.571 -3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.633 0.225 -5.020 1.00 0.00 H new ATOM 405 N HIS A 681 9.044 -2.509 -0.654 1.00 0.00 N ATOM 406 CA HIS A 681 9.132 -2.701 0.823 1.00 0.00 C ATOM 407 C HIS A 681 8.301 -3.915 1.248 1.00 0.00 C ATOM 408 O HIS A 681 7.897 -4.718 0.432 1.00 0.00 O ATOM 409 CB HIS A 681 8.559 -1.417 1.422 1.00 0.00 C ATOM 410 CG HIS A 681 9.631 -0.363 1.458 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.214 0.135 0.304 1.00 0.00 N ATOM 412 CD2 HIS A 681 10.240 0.293 2.500 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.131 1.046 0.673 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.188 1.182 2.002 1.00 0.00 N ATOM 0 H HIS A 681 8.099 -2.527 -1.039 1.00 0.00 H new ATOM 0 HA HIS A 681 10.153 -2.885 1.158 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.713 -1.071 0.828 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.186 -1.607 2.428 1.00 0.00 H new ATOM 0 HD2 HIS A 681 10.017 0.142 3.546 1.00 0.00 H new ATOM 0 HE1 HIS A 681 11.747 1.601 -0.020 1.00 0.00 H new ATOM 0 HE2 HIS A 681 11.796 1.804 2.536 1.00 0.00 H new ATOM 422 N THR A 682 8.047 -4.057 2.521 1.00 0.00 N ATOM 423 CA THR A 682 7.247 -5.224 2.993 1.00 0.00 C ATOM 424 C THR A 682 6.023 -4.752 3.785 1.00 0.00 C ATOM 425 O THR A 682 6.142 -4.051 4.770 1.00 0.00 O ATOM 426 CB THR A 682 8.195 -6.013 3.896 1.00 0.00 C ATOM 427 OG1 THR A 682 9.263 -6.534 3.119 1.00 0.00 O ATOM 428 CG2 THR A 682 7.434 -7.164 4.557 1.00 0.00 C ATOM 0 H THR A 682 8.358 -3.418 3.253 1.00 0.00 H new ATOM 0 HA THR A 682 6.872 -5.825 2.165 1.00 0.00 H new ATOM 0 HB THR A 682 8.594 -5.354 4.667 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.872 -7.039 3.697 1.00 0.00 H new ATOM 0 HG21 THR A 682 8.111 -7.726 5.201 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.615 -6.763 5.154 1.00 0.00 H new ATOM 0 HG23 THR A 682 7.033 -7.824 3.788 1.00 0.00 H new ATOM 436 N SER A 683 4.849 -5.138 3.366 1.00 0.00 N ATOM 437 CA SER A 683 3.621 -4.718 4.099 1.00 0.00 C ATOM 438 C SER A 683 3.327 -5.704 5.232 1.00 0.00 C ATOM 439 O SER A 683 3.438 -6.903 5.065 1.00 0.00 O ATOM 440 CB SER A 683 2.505 -4.748 3.055 1.00 0.00 C ATOM 441 OG SER A 683 2.132 -6.096 2.804 1.00 0.00 O ATOM 0 H SER A 683 4.687 -5.726 2.548 1.00 0.00 H new ATOM 0 HA SER A 683 3.724 -3.732 4.552 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.644 -4.181 3.410 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.841 -4.274 2.133 1.00 0.00 H new ATOM 0 HG SER A 683 2.750 -6.491 2.154 1.00 0.00 H new ATOM 447 N LEU A 684 2.954 -5.213 6.382 1.00 0.00 N ATOM 448 CA LEU A 684 2.658 -6.130 7.521 1.00 0.00 C ATOM 449 C LEU A 684 1.543 -5.554 8.402 1.00 0.00 C ATOM 450 O LEU A 684 0.990 -4.509 8.118 1.00 0.00 O ATOM 451 CB LEU A 684 3.976 -6.241 8.299 1.00 0.00 C ATOM 452 CG LEU A 684 4.124 -5.060 9.266 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.521 -5.078 9.888 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.927 -3.747 8.505 1.00 0.00 C ATOM 0 H LEU A 684 2.841 -4.219 6.583 1.00 0.00 H new ATOM 0 HA LEU A 684 2.307 -7.105 7.183 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.001 -7.179 8.853 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.816 -6.259 7.604 1.00 0.00 H new ATOM 0 HG LEU A 684 3.374 -5.143 10.052 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.624 -4.238 10.575 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.665 -6.011 10.432 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.271 -4.997 9.101 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.032 -2.908 9.193 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.677 -3.667 7.718 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.932 -3.729 8.061 1.00 0.00 H new ATOM 466 N ALA A 685 1.212 -6.229 9.469 1.00 0.00 N ATOM 467 CA ALA A 685 0.135 -5.727 10.370 1.00 0.00 C ATOM 468 C ALA A 685 0.539 -4.379 10.971 1.00 0.00 C ATOM 469 O ALA A 685 0.884 -4.284 12.132 1.00 0.00 O ATOM 470 CB ALA A 685 0.010 -6.786 11.465 1.00 0.00 C ATOM 0 H ALA A 685 1.642 -7.108 9.756 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.807 -5.572 9.844 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.765 -6.489 12.171 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.255 -7.744 11.017 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.961 -6.881 11.989 1.00 0.00 H new ATOM 476 N GLY A 686 0.499 -3.336 10.190 1.00 0.00 N ATOM 477 CA GLY A 686 0.880 -1.997 10.717 1.00 0.00 C ATOM 478 C GLY A 686 0.833 -0.973 9.584 1.00 0.00 C ATOM 479 O GLY A 686 0.433 0.158 9.774 1.00 0.00 O ATOM 0 H GLY A 686 0.219 -3.353 9.209 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.201 -1.702 11.517 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.881 -2.035 11.147 1.00 0.00 H new ATOM 483 N TRP A 687 1.236 -1.357 8.404 1.00 0.00 N ATOM 484 CA TRP A 687 1.210 -0.398 7.263 1.00 0.00 C ATOM 485 C TRP A 687 -0.142 -0.458 6.552 1.00 0.00 C ATOM 486 O TRP A 687 -0.222 -0.381 5.342 1.00 0.00 O ATOM 487 CB TRP A 687 2.330 -0.857 6.328 1.00 0.00 C ATOM 488 CG TRP A 687 3.653 -0.487 6.918 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.823 0.213 8.062 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.989 -0.782 6.416 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.177 0.362 8.299 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.937 -0.234 7.311 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.464 -1.468 5.285 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.309 -0.361 7.091 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.844 -1.596 5.059 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.765 -1.043 5.961 1.00 0.00 C ATOM 0 H TRP A 687 1.581 -2.290 8.181 1.00 0.00 H new ATOM 0 HA TRP A 687 1.351 0.632 7.589 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.275 -1.935 6.179 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.214 -0.393 5.348 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.030 0.594 8.689 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.567 0.852 9.104 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.763 -1.899 4.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.013 0.065 7.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 7.198 -2.123 4.186 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.825 -1.145 5.782 1.00 0.00 H new ATOM 507 N GLU A 688 -1.207 -0.594 7.294 1.00 0.00 N ATOM 508 CA GLU A 688 -2.554 -0.656 6.650 1.00 0.00 C ATOM 509 C GLU A 688 -3.130 0.757 6.476 1.00 0.00 C ATOM 510 O GLU A 688 -3.593 1.097 5.406 1.00 0.00 O ATOM 511 CB GLU A 688 -3.459 -1.501 7.569 1.00 0.00 C ATOM 512 CG GLU A 688 -2.624 -2.409 8.480 1.00 0.00 C ATOM 513 CD GLU A 688 -3.522 -3.491 9.085 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.728 -3.380 8.944 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.987 -4.413 9.680 1.00 0.00 O ATOM 0 H GLU A 688 -1.206 -0.665 8.312 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.488 -1.105 5.659 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.081 -0.844 8.177 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.133 -2.108 6.964 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.816 -2.869 7.911 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.161 -1.821 9.272 1.00 0.00 H new ATOM 522 N PRO A 689 -3.088 1.544 7.528 1.00 0.00 N ATOM 523 CA PRO A 689 -3.620 2.926 7.463 1.00 0.00 C ATOM 524 C PRO A 689 -2.706 3.809 6.607 1.00 0.00 C ATOM 525 O PRO A 689 -2.978 4.973 6.392 1.00 0.00 O ATOM 526 CB PRO A 689 -3.582 3.368 8.930 1.00 0.00 C ATOM 527 CG PRO A 689 -3.012 2.215 9.776 1.00 0.00 C ATOM 528 CD PRO A 689 -2.524 1.112 8.829 1.00 0.00 C ATOM 0 HA PRO A 689 -4.612 2.994 7.015 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.965 4.259 9.041 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.583 3.629 9.272 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -2.191 2.571 10.398 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.776 1.826 10.449 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.436 1.051 8.801 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.891 0.129 9.125 1.00 0.00 H new ATOM 536 N SER A 690 -1.619 3.265 6.125 1.00 0.00 N ATOM 537 CA SER A 690 -0.682 4.074 5.291 1.00 0.00 C ATOM 538 C SER A 690 -0.077 5.204 6.134 1.00 0.00 C ATOM 539 O SER A 690 -0.277 6.373 5.871 1.00 0.00 O ATOM 540 CB SER A 690 -1.540 4.623 4.147 1.00 0.00 C ATOM 541 OG SER A 690 -2.040 5.909 4.491 1.00 0.00 O ATOM 0 H SER A 690 -1.340 2.295 6.273 1.00 0.00 H new ATOM 0 HA SER A 690 0.156 3.490 4.909 1.00 0.00 H new ATOM 0 HB2 SER A 690 -0.947 4.686 3.234 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.368 3.944 3.943 1.00 0.00 H new ATOM 0 HG SER A 690 -2.537 5.852 5.334 1.00 0.00 H new ATOM 547 N ASN A 691 0.660 4.858 7.155 1.00 0.00 N ATOM 548 CA ASN A 691 1.273 5.907 8.026 1.00 0.00 C ATOM 549 C ASN A 691 2.607 6.389 7.442 1.00 0.00 C ATOM 550 O ASN A 691 3.324 7.147 8.064 1.00 0.00 O ATOM 551 CB ASN A 691 1.501 5.225 9.378 1.00 0.00 C ATOM 552 CG ASN A 691 0.304 4.333 9.721 1.00 0.00 C ATOM 553 OD1 ASN A 691 0.320 3.079 9.363 1.00 0.00 O flip ATOM 554 ND2 ASN A 691 -0.654 4.782 10.318 1.00 0.00 N flip ATOM 0 H ASN A 691 0.865 3.896 7.425 1.00 0.00 H new ATOM 0 HA ASN A 691 0.632 6.784 8.111 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.413 4.628 9.345 1.00 0.00 H new ATOM 0 HB3 ASN A 691 1.640 5.976 10.155 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.667 5.763 10.598 1.00 0.00 H new ATOM 0 HD22 ASN A 691 -1.446 4.178 10.539 1.00 0.00 H new ATOM 561 N VAL A 692 2.950 5.959 6.259 1.00 0.00 N ATOM 562 CA VAL A 692 4.241 6.404 5.656 1.00 0.00 C ATOM 563 C VAL A 692 4.054 6.741 4.171 1.00 0.00 C ATOM 564 O VAL A 692 4.304 5.916 3.314 1.00 0.00 O ATOM 565 CB VAL A 692 5.191 5.218 5.826 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.468 5.000 7.314 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.550 3.960 5.238 1.00 0.00 C ATOM 0 H VAL A 692 2.397 5.322 5.685 1.00 0.00 H new ATOM 0 HA VAL A 692 4.626 7.305 6.134 1.00 0.00 H new ATOM 0 HB VAL A 692 6.127 5.424 5.306 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.145 4.155 7.438 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.925 5.896 7.734 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.531 4.794 7.832 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.228 3.115 5.360 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.614 3.752 5.757 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.350 4.115 4.178 1.00 0.00 H new ATOM 577 N PRO A 693 3.622 7.952 3.911 1.00 0.00 N ATOM 578 CA PRO A 693 3.405 8.402 2.517 1.00 0.00 C ATOM 579 C PRO A 693 4.714 8.343 1.723 1.00 0.00 C ATOM 580 O PRO A 693 4.716 8.394 0.509 1.00 0.00 O ATOM 581 CB PRO A 693 2.928 9.848 2.698 1.00 0.00 C ATOM 582 CG PRO A 693 2.891 10.173 4.204 1.00 0.00 C ATOM 583 CD PRO A 693 3.334 8.930 4.988 1.00 0.00 C ATOM 0 HA PRO A 693 2.697 7.786 1.962 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.598 10.534 2.180 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.938 9.977 2.260 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.549 11.013 4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.885 10.469 4.502 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.214 9.129 5.600 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.552 8.575 5.659 1.00 0.00 H new ATOM 591 N ALA A 694 5.827 8.234 2.397 1.00 0.00 N ATOM 592 CA ALA A 694 7.130 8.167 1.674 1.00 0.00 C ATOM 593 C ALA A 694 7.057 7.117 0.561 1.00 0.00 C ATOM 594 O ALA A 694 7.596 7.298 -0.513 1.00 0.00 O ATOM 595 CB ALA A 694 8.153 7.757 2.732 1.00 0.00 C ATOM 0 H ALA A 694 5.891 8.189 3.414 1.00 0.00 H new ATOM 0 HA ALA A 694 7.392 9.115 1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.140 7.686 2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.173 8.503 3.527 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.876 6.789 3.150 1.00 0.00 H new ATOM 601 N LEU A 695 6.389 6.024 0.807 1.00 0.00 N ATOM 602 CA LEU A 695 6.276 4.968 -0.240 1.00 0.00 C ATOM 603 C LEU A 695 4.811 4.557 -0.414 1.00 0.00 C ATOM 604 O LEU A 695 4.481 3.729 -1.241 1.00 0.00 O ATOM 605 CB LEU A 695 7.113 3.794 0.274 1.00 0.00 C ATOM 606 CG LEU A 695 6.836 3.572 1.762 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.383 3.131 1.954 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.772 2.484 2.294 1.00 0.00 C ATOM 0 H LEU A 695 5.917 5.816 1.687 1.00 0.00 H new ATOM 0 HA LEU A 695 6.627 5.312 -1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.874 2.891 -0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.173 3.995 0.118 1.00 0.00 H new ATOM 0 HG LEU A 695 7.007 4.501 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 695 5.188 2.973 3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.715 3.903 1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.210 2.202 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 695 7.577 2.323 3.354 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.599 1.556 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.807 2.797 2.159 1.00 0.00 H new ATOM 620 N TRP A 696 3.928 5.136 0.354 1.00 0.00 N ATOM 621 CA TRP A 696 2.483 4.789 0.230 1.00 0.00 C ATOM 622 C TRP A 696 1.711 5.981 -0.342 1.00 0.00 C ATOM 623 O TRP A 696 1.261 6.845 0.386 1.00 0.00 O ATOM 624 CB TRP A 696 2.018 4.493 1.657 1.00 0.00 C ATOM 625 CG TRP A 696 2.074 3.021 1.923 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.509 2.461 3.075 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.687 1.915 1.052 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.417 1.087 2.970 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.916 0.700 1.742 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.166 1.847 -0.253 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.640 -0.537 1.157 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.886 0.604 -0.844 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.122 -0.586 -0.140 1.00 0.00 C ATOM 0 H TRP A 696 4.146 5.836 1.063 1.00 0.00 H new ATOM 0 HA TRP A 696 2.316 3.942 -0.435 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.649 5.023 2.370 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.001 4.857 1.799 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.870 3.001 3.938 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.686 0.437 3.709 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.980 2.757 -0.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.826 -1.450 1.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.487 0.564 -1.847 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.904 -1.539 -0.600 1.00 0.00 H new ATOM 644 N GLN A 697 1.550 6.036 -1.635 1.00 0.00 N ATOM 645 CA GLN A 697 0.804 7.177 -2.241 1.00 0.00 C ATOM 646 C GLN A 697 -0.634 6.754 -2.541 1.00 0.00 C ATOM 647 O GLN A 697 -0.890 5.977 -3.438 1.00 0.00 O ATOM 648 CB GLN A 697 1.552 7.499 -3.535 1.00 0.00 C ATOM 649 CG GLN A 697 1.026 8.814 -4.116 1.00 0.00 C ATOM 650 CD GLN A 697 2.101 9.445 -5.004 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.104 9.253 -6.203 1.00 0.00 O ATOM 652 NE2 GLN A 697 3.019 10.198 -4.462 1.00 0.00 N ATOM 0 H GLN A 697 1.901 5.344 -2.297 1.00 0.00 H new ATOM 0 HA GLN A 697 0.753 8.041 -1.579 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.621 7.578 -3.339 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.418 6.692 -4.255 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.121 8.632 -4.696 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.757 9.498 -3.311 1.00 0.00 H new ATOM 0 HE21 GLN A 697 3.017 10.360 -3.455 1.00 0.00 H new ATOM 0 HE22 GLN A 697 3.738 10.625 -5.046 1.00 0.00 H new ATOM 661 N LEU A 698 -1.574 7.252 -1.785 1.00 0.00 N ATOM 662 CA LEU A 698 -2.995 6.870 -2.016 1.00 0.00 C ATOM 663 C LEU A 698 -3.704 7.915 -2.880 1.00 0.00 C ATOM 664 O LEU A 698 -3.100 8.848 -3.372 1.00 0.00 O ATOM 665 CB LEU A 698 -3.613 6.801 -0.613 1.00 0.00 C ATOM 666 CG LEU A 698 -4.092 8.190 -0.172 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.574 8.351 -0.516 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.901 8.339 1.338 1.00 0.00 C ATOM 0 H LEU A 698 -1.419 7.906 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.088 5.924 -2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.450 6.103 -0.611 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.879 6.420 0.097 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.513 8.955 -0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.915 9.338 -0.203 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.711 8.244 -1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.153 7.586 0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.241 9.326 1.652 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.480 7.574 1.855 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.845 8.224 1.584 1.00 0.00 H new ATOM 680 N GLN A 699 -4.985 7.761 -3.063 1.00 0.00 N ATOM 681 CA GLN A 699 -5.744 8.742 -3.889 1.00 0.00 C ATOM 682 C GLN A 699 -7.240 8.647 -3.579 1.00 0.00 C ATOM 683 CB GLN A 699 -5.463 8.343 -5.339 1.00 0.00 C ATOM 684 CG GLN A 699 -5.733 6.850 -5.522 1.00 0.00 C ATOM 685 CD GLN A 699 -6.111 6.576 -6.979 1.00 0.00 C ATOM 686 OE1 GLN A 699 -5.289 6.143 -7.761 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.330 6.813 -7.379 1.00 0.00 N ATOM 0 H GLN A 699 -5.540 6.998 -2.676 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.446 9.771 -3.689 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.093 8.922 -6.015 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.428 8.570 -5.595 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -4.849 6.273 -5.250 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.538 6.531 -4.860 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -8.021 7.177 -6.722 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -7.592 6.635 -8.348 1.00 0.00 H new TER 696 GLN A 699