USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=14 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 Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= -0.154 K(o=-0.15,f=-2.2!) USER MOD Single : A 660 THR OG1 : rot -110:sc= -1.22 USER MOD Single : A 662 TYR OH : rot 15:sc= -0.558 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0778 USER MOD Single : A 666 GLN : amide:sc= -0.125 K(o=-0.13,f=-2.3!) USER MOD Single : A 669 THR OG1 : rot -112:sc= -0.936! USER MOD Single : A 670 TYR OH : rot 47:sc= -0.746! USER MOD Single : A 671 ASN : amide:sc= -0.0992 K(o=-0.099,f=-2!) USER MOD Single : A 673 LYS NZ :NH3+ 163:sc= 0.442 (180deg=0.331) USER MOD Single : A 674 THR OG1 : rot 180:sc= -0.0941 USER MOD Single : A 675 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0145) USER MOD Single : A 677 CYS SG : rot 65:sc= 1.04 USER MOD Single : A 679 GLN : amide:sc= -0.201 X(o=-0.2,f=0) USER MOD Single : A 681 HIS : no HE2:sc= -2.38! C(o=-2.4!,f=-7.2!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 120:sc= -0.0195 USER MOD Single : A 690 SER OG : rot -60:sc=-0.00637 USER MOD Single : A 691 ASN : amide:sc= -3.58! C(o=-3.6!,f=-5!) USER MOD Single : A 697 GLN : amide:sc= -0.975 K(o=-0.97,f=-1.5!) USER MOD Single : A 699 GLN : amide:sc= -2.3! X(o=-2.3!,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -6.736 -5.383 -3.967 1.00 0.00 N ATOM 2 CA ALA A 655 -6.930 -5.964 -2.605 1.00 0.00 C ATOM 3 C ALA A 655 -5.589 -6.056 -1.872 1.00 0.00 C ATOM 4 O ALA A 655 -4.775 -6.914 -2.153 1.00 0.00 O ATOM 5 CB ALA A 655 -7.504 -7.362 -2.843 1.00 0.00 C ATOM 0 HA ALA A 655 -7.589 -5.352 -1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.674 -7.853 -1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -8.448 -7.281 -3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -6.799 -7.949 -3.432 1.00 0.00 H new ATOM 10 N TRP A 656 -5.350 -5.182 -0.932 1.00 0.00 N ATOM 11 CA TRP A 656 -4.061 -5.230 -0.185 1.00 0.00 C ATOM 12 C TRP A 656 -3.952 -6.538 0.605 1.00 0.00 C ATOM 13 O TRP A 656 -4.942 -7.171 0.915 1.00 0.00 O ATOM 14 CB TRP A 656 -4.105 -4.037 0.769 1.00 0.00 C ATOM 15 CG TRP A 656 -2.969 -4.137 1.736 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.714 -3.686 1.510 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.960 -4.721 3.071 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.936 -3.955 2.622 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.660 -4.591 3.612 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.946 -5.343 3.859 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.347 -5.061 4.887 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.635 -5.818 5.143 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.338 -5.677 5.657 1.00 0.00 C ATOM 0 H TRP A 656 -5.989 -4.439 -0.650 1.00 0.00 H new ATOM 0 HA TRP A 656 -3.201 -5.187 -0.853 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.039 -3.105 0.208 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.054 -4.020 1.305 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.375 -3.196 0.609 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.052 -3.713 2.701 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.949 -5.456 3.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.346 -4.950 5.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.399 -6.295 5.739 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.105 -6.044 6.646 1.00 0.00 H new ATOM 34 N GLN A 657 -2.756 -6.946 0.934 1.00 0.00 N ATOM 35 CA GLN A 657 -2.585 -8.210 1.706 1.00 0.00 C ATOM 36 C GLN A 657 -1.563 -8.008 2.827 1.00 0.00 C ATOM 37 O GLN A 657 -0.553 -7.355 2.648 1.00 0.00 O ATOM 38 CB GLN A 657 -2.078 -9.231 0.687 1.00 0.00 C ATOM 39 CG GLN A 657 -3.264 -10.007 0.110 1.00 0.00 C ATOM 40 CD GLN A 657 -2.798 -11.391 -0.346 1.00 0.00 C ATOM 41 OE1 GLN A 657 -2.079 -11.513 -1.317 1.00 0.00 O ATOM 42 NE2 GLN A 657 -3.181 -12.447 0.320 1.00 0.00 N ATOM 0 H GLN A 657 -1.891 -6.459 0.702 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.511 -8.537 2.179 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.537 -8.725 -0.113 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.377 -9.917 1.162 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.048 -10.105 0.861 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.694 -9.462 -0.730 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -3.785 -12.344 1.136 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -2.876 -13.375 0.025 1.00 0.00 H new ATOM 51 N VAL A 658 -1.818 -8.558 3.982 1.00 0.00 N ATOM 52 CA VAL A 658 -0.862 -8.391 5.115 1.00 0.00 C ATOM 53 C VAL A 658 0.322 -9.347 4.960 1.00 0.00 C ATOM 54 O VAL A 658 0.195 -10.427 4.417 1.00 0.00 O ATOM 55 CB VAL A 658 -1.667 -8.733 6.367 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.338 -10.097 6.193 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.731 -8.777 7.577 1.00 0.00 C ATOM 0 H VAL A 658 -2.646 -9.116 4.191 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.449 -7.383 5.158 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.432 -7.972 6.523 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.911 -10.337 7.088 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.006 -10.067 5.332 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.576 -10.860 6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.304 -9.021 8.472 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.034 -9.537 7.418 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.256 -7.805 7.705 1.00 0.00 H new ATOM 67 N ASN A 659 1.473 -8.955 5.431 1.00 0.00 N ATOM 68 CA ASN A 659 2.669 -9.836 5.308 1.00 0.00 C ATOM 69 C ASN A 659 2.957 -10.114 3.832 1.00 0.00 C ATOM 70 O ASN A 659 3.248 -11.228 3.443 1.00 0.00 O ATOM 71 CB ASN A 659 2.294 -11.126 6.039 1.00 0.00 C ATOM 72 CG ASN A 659 3.564 -11.812 6.546 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.555 -11.161 6.811 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.577 -13.109 6.695 1.00 0.00 N ATOM 0 H ASN A 659 1.638 -8.062 5.896 1.00 0.00 H new ATOM 0 HA ASN A 659 3.566 -9.383 5.730 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.630 -10.904 6.874 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.751 -11.792 5.368 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.419 -13.575 7.034 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.745 -13.656 6.473 1.00 0.00 H new ATOM 81 N THR A 660 2.871 -9.107 3.008 1.00 0.00 N ATOM 82 CA THR A 660 3.133 -9.305 1.555 1.00 0.00 C ATOM 83 C THR A 660 4.211 -8.329 1.077 1.00 0.00 C ATOM 84 O THR A 660 4.344 -7.236 1.591 1.00 0.00 O ATOM 85 CB THR A 660 1.796 -9.009 0.871 1.00 0.00 C ATOM 86 OG1 THR A 660 0.808 -9.904 1.363 1.00 0.00 O ATOM 87 CG2 THR A 660 1.942 -9.188 -0.641 1.00 0.00 C ATOM 0 H THR A 660 2.630 -8.154 3.279 1.00 0.00 H new ATOM 0 HA THR A 660 3.492 -10.309 1.330 1.00 0.00 H new ATOM 0 HB THR A 660 1.497 -7.983 1.084 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.561 -10.538 0.658 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.989 -8.977 -1.126 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.701 -8.502 -1.017 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.241 -10.213 -0.859 1.00 0.00 H new ATOM 95 N ALA A 661 4.982 -8.715 0.100 1.00 0.00 N ATOM 96 CA ALA A 661 6.051 -7.809 -0.407 1.00 0.00 C ATOM 97 C ALA A 661 5.602 -7.137 -1.706 1.00 0.00 C ATOM 98 O ALA A 661 5.427 -7.781 -2.721 1.00 0.00 O ATOM 99 CB ALA A 661 7.254 -8.717 -0.661 1.00 0.00 C ATOM 0 H ALA A 661 4.919 -9.618 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 661 6.285 -7.012 0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.086 -8.122 -1.038 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.547 -9.202 0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.988 -9.476 -1.397 1.00 0.00 H new ATOM 105 N TYR A 662 5.417 -5.846 -1.681 1.00 0.00 N ATOM 106 CA TYR A 662 4.982 -5.132 -2.914 1.00 0.00 C ATOM 107 C TYR A 662 6.177 -4.424 -3.559 1.00 0.00 C ATOM 108 O TYR A 662 7.165 -4.138 -2.910 1.00 0.00 O ATOM 109 CB TYR A 662 3.944 -4.117 -2.437 1.00 0.00 C ATOM 110 CG TYR A 662 2.651 -4.832 -2.125 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.002 -5.571 -3.122 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.102 -4.757 -0.840 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.803 -6.236 -2.834 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.904 -5.421 -0.551 1.00 0.00 C ATOM 115 CZ TYR A 662 0.255 -6.160 -1.547 1.00 0.00 C ATOM 116 OH TYR A 662 -0.927 -6.815 -1.261 1.00 0.00 O ATOM 0 H TYR A 662 5.548 -5.255 -0.860 1.00 0.00 H new ATOM 0 HA TYR A 662 4.572 -5.808 -3.664 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.308 -3.597 -1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 662 3.779 -3.361 -3.205 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.426 -5.628 -4.114 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.603 -4.187 -0.071 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.302 -6.806 -3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.480 -5.363 0.441 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.121 -7.464 -1.969 1.00 0.00 H new ATOM 126 N THR A 663 6.096 -4.140 -4.831 1.00 0.00 N ATOM 127 CA THR A 663 7.230 -3.453 -5.515 1.00 0.00 C ATOM 128 C THR A 663 6.937 -1.956 -5.643 1.00 0.00 C ATOM 129 O THR A 663 5.897 -1.480 -5.236 1.00 0.00 O ATOM 130 CB THR A 663 7.309 -4.101 -6.899 1.00 0.00 C ATOM 131 OG1 THR A 663 5.996 -4.383 -7.362 1.00 0.00 O ATOM 132 CG2 THR A 663 8.114 -5.399 -6.815 1.00 0.00 C ATOM 0 H THR A 663 5.295 -4.353 -5.426 1.00 0.00 H new ATOM 0 HA THR A 663 8.166 -3.551 -4.964 1.00 0.00 H new ATOM 0 HB THR A 663 7.801 -3.419 -7.592 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.044 -4.797 -8.249 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.168 -5.858 -7.802 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.121 -5.180 -6.461 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.627 -6.085 -6.122 1.00 0.00 H new ATOM 140 N ALA A 664 7.849 -1.209 -6.203 1.00 0.00 N ATOM 141 CA ALA A 664 7.619 0.255 -6.355 1.00 0.00 C ATOM 142 C ALA A 664 6.597 0.515 -7.463 1.00 0.00 C ATOM 143 O ALA A 664 6.763 0.088 -8.588 1.00 0.00 O ATOM 144 CB ALA A 664 8.982 0.834 -6.732 1.00 0.00 C ATOM 0 H ALA A 664 8.742 -1.549 -6.561 1.00 0.00 H new ATOM 0 HA ALA A 664 7.224 0.709 -5.446 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.896 1.913 -6.862 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.700 0.620 -5.940 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.324 0.382 -7.663 1.00 0.00 H new ATOM 150 N GLY A 665 5.539 1.211 -7.153 1.00 0.00 N ATOM 151 CA GLY A 665 4.504 1.498 -8.186 1.00 0.00 C ATOM 152 C GLY A 665 3.430 0.411 -8.144 1.00 0.00 C ATOM 153 O GLY A 665 2.787 0.120 -9.134 1.00 0.00 O ATOM 0 H GLY A 665 5.346 1.594 -6.228 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.056 2.475 -8.006 1.00 0.00 H new ATOM 0 HA3 GLY A 665 4.961 1.535 -9.175 1.00 0.00 H new ATOM 157 N GLN A 666 3.229 -0.193 -7.005 1.00 0.00 N ATOM 158 CA GLN A 666 2.194 -1.262 -6.900 1.00 0.00 C ATOM 159 C GLN A 666 0.835 -0.650 -6.559 1.00 0.00 C ATOM 160 O GLN A 666 0.711 0.544 -6.370 1.00 0.00 O ATOM 161 CB GLN A 666 2.673 -2.170 -5.768 1.00 0.00 C ATOM 162 CG GLN A 666 2.896 -3.584 -6.307 1.00 0.00 C ATOM 163 CD GLN A 666 1.551 -4.196 -6.704 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.622 -4.208 -5.921 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.407 -4.707 -7.896 1.00 0.00 N ATOM 0 H GLN A 666 3.736 0.007 -6.143 1.00 0.00 H new ATOM 0 HA GLN A 666 2.070 -1.809 -7.835 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.598 -1.781 -5.343 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.936 -2.188 -4.965 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.563 -3.555 -7.168 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.379 -4.201 -5.550 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.187 -4.697 -8.553 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.514 -5.117 -8.171 1.00 0.00 H new ATOM 174 N LEU A 667 -0.186 -1.456 -6.481 1.00 0.00 N ATOM 175 CA LEU A 667 -1.537 -0.916 -6.157 1.00 0.00 C ATOM 176 C LEU A 667 -2.243 -1.816 -5.137 1.00 0.00 C ATOM 177 O LEU A 667 -2.342 -3.013 -5.313 1.00 0.00 O ATOM 178 CB LEU A 667 -2.289 -0.919 -7.488 1.00 0.00 C ATOM 179 CG LEU A 667 -3.478 0.039 -7.406 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.270 -0.019 -8.713 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.384 -0.371 -6.244 1.00 0.00 C ATOM 0 H LEU A 667 -0.145 -2.465 -6.627 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.489 0.079 -5.715 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.621 -0.618 -8.295 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.636 -1.926 -7.719 1.00 0.00 H new ATOM 0 HG LEU A 667 -3.116 1.054 -7.244 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -5.118 0.664 -8.655 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -3.625 0.272 -9.542 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.632 -1.034 -8.874 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -5.232 0.312 -6.185 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.746 -1.386 -6.406 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.821 -0.331 -5.312 1.00 0.00 H new ATOM 193 N VAL A 668 -2.738 -1.242 -4.075 1.00 0.00 N ATOM 194 CA VAL A 668 -3.444 -2.055 -3.044 1.00 0.00 C ATOM 195 C VAL A 668 -4.757 -1.371 -2.655 1.00 0.00 C ATOM 196 O VAL A 668 -4.971 -0.210 -2.947 1.00 0.00 O ATOM 197 CB VAL A 668 -2.484 -2.111 -1.851 1.00 0.00 C ATOM 198 CG1 VAL A 668 -1.064 -2.387 -2.348 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.509 -0.774 -1.105 1.00 0.00 C ATOM 0 H VAL A 668 -2.684 -0.243 -3.876 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.697 -3.053 -3.400 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.796 -2.909 -1.177 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.382 -2.427 -1.498 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.042 -3.341 -2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.754 -1.591 -3.025 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.825 -0.818 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.201 0.025 -1.779 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.519 -0.576 -0.746 1.00 0.00 H new ATOM 209 N THR A 669 -5.642 -2.074 -2.000 1.00 0.00 N ATOM 210 CA THR A 669 -6.936 -1.446 -1.607 1.00 0.00 C ATOM 211 C THR A 669 -7.338 -1.882 -0.196 1.00 0.00 C ATOM 212 O THR A 669 -7.436 -3.057 0.098 1.00 0.00 O ATOM 213 CB THR A 669 -7.952 -1.952 -2.632 1.00 0.00 C ATOM 214 OG1 THR A 669 -8.005 -3.372 -2.583 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.535 -1.502 -4.033 1.00 0.00 C ATOM 0 H THR A 669 -5.526 -3.049 -1.722 1.00 0.00 H new ATOM 0 HA THR A 669 -6.874 -0.358 -1.595 1.00 0.00 H new ATOM 0 HB THR A 669 -8.936 -1.543 -2.401 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.632 -3.742 -3.410 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.260 -1.863 -4.762 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.496 -0.413 -4.069 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.551 -1.908 -4.268 1.00 0.00 H new ATOM 223 N TYR A 670 -7.581 -0.942 0.676 1.00 0.00 N ATOM 224 CA TYR A 670 -7.987 -1.299 2.066 1.00 0.00 C ATOM 225 C TYR A 670 -9.499 -1.127 2.226 1.00 0.00 C ATOM 226 O TYR A 670 -9.997 -0.026 2.348 1.00 0.00 O ATOM 227 CB TYR A 670 -7.238 -0.316 2.967 1.00 0.00 C ATOM 228 CG TYR A 670 -5.778 -0.698 3.030 1.00 0.00 C ATOM 229 CD1 TYR A 670 -5.367 -1.775 3.826 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.835 0.029 2.295 1.00 0.00 C ATOM 231 CE1 TYR A 670 -4.013 -2.124 3.884 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.481 -0.321 2.353 1.00 0.00 C ATOM 233 CZ TYR A 670 -3.070 -1.396 3.147 1.00 0.00 C ATOM 234 OH TYR A 670 -1.736 -1.740 3.207 1.00 0.00 O ATOM 0 H TYR A 670 -7.516 0.058 0.486 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.752 -2.334 2.314 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.343 0.698 2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.670 -0.323 3.968 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -6.094 -2.335 4.394 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.152 0.860 1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -3.695 -2.954 4.497 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -2.754 0.239 1.784 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.643 -2.710 3.105 1.00 0.00 H new ATOM 244 N ASN A 671 -10.232 -2.205 2.220 1.00 0.00 N ATOM 245 CA ASN A 671 -11.713 -2.101 2.367 1.00 0.00 C ATOM 246 C ASN A 671 -12.290 -1.199 1.273 1.00 0.00 C ATOM 247 O ASN A 671 -12.719 -1.663 0.235 1.00 0.00 O ATOM 248 CB ASN A 671 -11.931 -1.475 3.746 1.00 0.00 C ATOM 249 CG ASN A 671 -11.890 -2.566 4.818 1.00 0.00 C ATOM 250 OD1 ASN A 671 -12.178 -3.715 4.545 1.00 0.00 O ATOM 251 ND2 ASN A 671 -11.544 -2.252 6.037 1.00 0.00 N ATOM 0 H ASN A 671 -9.871 -3.154 2.120 1.00 0.00 H new ATOM 0 HA ASN A 671 -12.206 -3.069 2.275 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -11.162 -0.728 3.943 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.891 -0.959 3.775 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -11.515 -2.971 6.760 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -11.302 -1.288 6.266 1.00 0.00 H new ATOM 258 N GLY A 672 -12.306 0.088 1.498 1.00 0.00 N ATOM 259 CA GLY A 672 -12.857 1.018 0.473 1.00 0.00 C ATOM 260 C GLY A 672 -11.823 2.100 0.152 1.00 0.00 C ATOM 261 O GLY A 672 -12.162 3.233 -0.125 1.00 0.00 O ATOM 0 H GLY A 672 -11.961 0.534 2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -13.114 0.467 -0.432 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.776 1.476 0.839 1.00 0.00 H new ATOM 265 N LYS A 673 -10.562 1.760 0.188 1.00 0.00 N ATOM 266 CA LYS A 673 -9.510 2.771 -0.116 1.00 0.00 C ATOM 267 C LYS A 673 -8.529 2.214 -1.152 1.00 0.00 C ATOM 268 O LYS A 673 -8.485 1.025 -1.402 1.00 0.00 O ATOM 269 CB LYS A 673 -8.804 3.020 1.217 1.00 0.00 C ATOM 270 CG LYS A 673 -9.659 3.949 2.082 1.00 0.00 C ATOM 271 CD LYS A 673 -9.503 5.390 1.590 1.00 0.00 C ATOM 272 CE LYS A 673 -10.704 6.222 2.047 1.00 0.00 C ATOM 273 NZ LYS A 673 -11.719 6.057 0.970 1.00 0.00 N ATOM 0 H LYS A 673 -10.216 0.827 0.414 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.924 3.689 -0.533 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -8.637 2.075 1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.825 3.466 1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.705 3.648 2.033 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -9.354 3.875 3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -8.580 5.820 1.980 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -9.428 5.408 0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -11.085 5.871 3.006 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -10.432 7.270 2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -12.653 6.345 1.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -11.461 6.650 0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -11.753 5.060 0.675 1.00 0.00 H new ATOM 287 N THR A 674 -7.741 3.061 -1.758 1.00 0.00 N ATOM 288 CA THR A 674 -6.768 2.571 -2.778 1.00 0.00 C ATOM 289 C THR A 674 -5.431 3.307 -2.645 1.00 0.00 C ATOM 290 O THR A 674 -5.373 4.522 -2.659 1.00 0.00 O ATOM 291 CB THR A 674 -7.416 2.881 -4.127 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.813 2.631 -4.048 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.797 1.995 -5.209 1.00 0.00 C ATOM 0 H THR A 674 -7.728 4.067 -1.592 1.00 0.00 H new ATOM 0 HA THR A 674 -6.555 1.509 -2.660 1.00 0.00 H new ATOM 0 HB THR A 674 -7.248 3.928 -4.379 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.230 2.831 -4.912 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.260 2.217 -6.170 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.726 2.188 -5.269 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.963 0.947 -4.960 1.00 0.00 H new ATOM 301 N TYR A 675 -4.356 2.577 -2.523 1.00 0.00 N ATOM 302 CA TYR A 675 -3.021 3.227 -2.398 1.00 0.00 C ATOM 303 C TYR A 675 -2.095 2.747 -3.517 1.00 0.00 C ATOM 304 O TYR A 675 -2.381 1.785 -4.202 1.00 0.00 O ATOM 305 CB TYR A 675 -2.488 2.786 -1.035 1.00 0.00 C ATOM 306 CG TYR A 675 -3.352 3.370 0.058 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.540 2.728 0.426 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.965 4.550 0.702 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.340 3.266 1.440 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.765 5.089 1.716 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.953 4.447 2.086 1.00 0.00 C ATOM 312 OH TYR A 675 -5.742 4.978 3.086 1.00 0.00 O ATOM 0 H TYR A 675 -4.345 1.557 -2.505 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.082 4.312 -2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -2.485 1.698 -0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.456 3.115 -0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -4.839 1.818 -0.072 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -2.049 5.045 0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.256 2.770 1.725 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -3.466 6.000 2.213 1.00 0.00 H new ATOM 0 HH TYR A 675 -5.328 5.798 3.429 1.00 0.00 H new ATOM 322 N LYS A 676 -0.989 3.411 -3.714 1.00 0.00 N ATOM 323 CA LYS A 676 -0.053 2.990 -4.795 1.00 0.00 C ATOM 324 C LYS A 676 1.372 2.859 -4.252 1.00 0.00 C ATOM 325 O LYS A 676 2.074 3.836 -4.078 1.00 0.00 O ATOM 326 CB LYS A 676 -0.134 4.105 -5.835 1.00 0.00 C ATOM 327 CG LYS A 676 -0.937 3.620 -7.041 1.00 0.00 C ATOM 328 CD LYS A 676 -2.394 4.061 -6.892 1.00 0.00 C ATOM 329 CE LYS A 676 -2.805 4.888 -8.113 1.00 0.00 C ATOM 330 NZ LYS A 676 -3.033 3.889 -9.194 1.00 0.00 N ATOM 0 H LYS A 676 -0.693 4.225 -3.175 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.315 2.018 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.605 4.987 -5.402 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.868 4.400 -6.147 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.515 4.026 -7.960 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.880 2.534 -7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.041 3.189 -6.796 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.516 4.650 -5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -3.707 5.466 -7.913 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -2.026 5.598 -8.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.449 4.132 -10.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -2.773 2.942 -8.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -4.037 3.895 -9.466 1.00 0.00 H new ATOM 344 N CYS A 677 1.806 1.656 -3.989 1.00 0.00 N ATOM 345 CA CYS A 677 3.186 1.461 -3.462 1.00 0.00 C ATOM 346 C CYS A 677 4.193 2.215 -4.335 1.00 0.00 C ATOM 347 O CYS A 677 4.068 2.257 -5.542 1.00 0.00 O ATOM 348 CB CYS A 677 3.430 -0.046 -3.544 1.00 0.00 C ATOM 349 SG CYS A 677 3.871 -0.676 -1.905 1.00 0.00 S ATOM 0 H CYS A 677 1.265 0.801 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 677 3.299 1.838 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.536 -0.550 -3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.230 -0.258 -4.254 1.00 0.00 H new ATOM 0 HG CYS A 677 2.864 -0.527 -1.097 1.00 0.00 H new ATOM 355 N LEU A 678 5.186 2.812 -3.733 1.00 0.00 N ATOM 356 CA LEU A 678 6.197 3.565 -4.531 1.00 0.00 C ATOM 357 C LEU A 678 7.586 2.951 -4.343 1.00 0.00 C ATOM 358 O LEU A 678 8.499 3.214 -5.101 1.00 0.00 O ATOM 359 CB LEU A 678 6.164 4.988 -3.973 1.00 0.00 C ATOM 360 CG LEU A 678 6.751 5.955 -5.001 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.974 7.273 -4.962 1.00 0.00 C ATOM 362 CD2 LEU A 678 8.220 6.220 -4.669 1.00 0.00 C ATOM 0 H LEU A 678 5.341 2.811 -2.725 1.00 0.00 H new ATOM 0 HA LEU A 678 5.979 3.539 -5.599 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.139 5.272 -3.735 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.733 5.039 -3.045 1.00 0.00 H new ATOM 0 HG LEU A 678 6.676 5.518 -5.997 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.392 7.963 -5.695 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.926 7.085 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 678 6.050 7.711 -3.967 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.640 6.909 -5.401 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.295 6.658 -3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.774 5.282 -4.695 1.00 0.00 H new ATOM 374 N GLN A 679 7.756 2.134 -3.339 1.00 0.00 N ATOM 375 CA GLN A 679 9.090 1.509 -3.108 1.00 0.00 C ATOM 376 C GLN A 679 8.927 0.018 -2.779 1.00 0.00 C ATOM 377 O GLN A 679 8.018 -0.356 -2.065 1.00 0.00 O ATOM 378 CB GLN A 679 9.673 2.258 -1.910 1.00 0.00 C ATOM 379 CG GLN A 679 10.594 3.376 -2.403 1.00 0.00 C ATOM 380 CD GLN A 679 10.889 4.344 -1.255 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.975 4.346 -0.711 1.00 0.00 O ATOM 382 NE2 GLN A 679 9.961 5.172 -0.861 1.00 0.00 N ATOM 0 H GLN A 679 7.031 1.873 -2.670 1.00 0.00 H new ATOM 0 HA GLN A 679 9.734 1.573 -3.985 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.870 2.676 -1.303 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.228 1.570 -1.273 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.524 2.953 -2.783 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.125 3.909 -3.230 1.00 0.00 H new ATOM 0 HE21 GLN A 679 9.049 5.171 -1.318 1.00 0.00 H new ATOM 0 HE22 GLN A 679 10.148 5.821 -0.096 1.00 0.00 H new ATOM 391 N PRO A 680 9.815 -0.792 -3.306 1.00 0.00 N ATOM 392 CA PRO A 680 9.758 -2.252 -3.052 1.00 0.00 C ATOM 393 C PRO A 680 9.943 -2.544 -1.559 1.00 0.00 C ATOM 394 O PRO A 680 11.049 -2.575 -1.056 1.00 0.00 O ATOM 395 CB PRO A 680 10.939 -2.783 -3.870 1.00 0.00 C ATOM 396 CG PRO A 680 11.634 -1.598 -4.566 1.00 0.00 C ATOM 397 CD PRO A 680 10.911 -0.303 -4.176 1.00 0.00 C ATOM 0 HA PRO A 680 8.807 -2.709 -3.327 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.643 -3.305 -3.222 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.592 -3.504 -4.610 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.682 -1.549 -4.271 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.613 -1.731 -5.648 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.570 0.386 -3.648 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.530 0.227 -5.049 1.00 0.00 H new ATOM 405 N HIS A 681 8.870 -2.758 -0.848 1.00 0.00 N ATOM 406 CA HIS A 681 8.985 -3.048 0.611 1.00 0.00 C ATOM 407 C HIS A 681 8.028 -4.177 0.999 1.00 0.00 C ATOM 408 O HIS A 681 7.496 -4.872 0.158 1.00 0.00 O ATOM 409 CB HIS A 681 8.578 -1.748 1.306 1.00 0.00 C ATOM 410 CG HIS A 681 9.677 -0.731 1.169 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.982 -1.086 0.866 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.680 0.636 1.296 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.710 0.045 0.821 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.965 1.124 1.075 1.00 0.00 N ATOM 0 H HIS A 681 7.918 -2.745 -1.214 1.00 0.00 H new ATOM 0 HA HIS A 681 9.989 -3.366 0.891 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.657 -1.363 0.867 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.374 -1.937 2.360 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.328 -2.032 0.706 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.817 1.241 1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.768 0.076 0.606 1.00 0.00 H new ATOM 422 N THR A 682 7.802 -4.361 2.271 1.00 0.00 N ATOM 423 CA THR A 682 6.876 -5.440 2.714 1.00 0.00 C ATOM 424 C THR A 682 5.824 -4.864 3.665 1.00 0.00 C ATOM 425 O THR A 682 6.147 -4.270 4.675 1.00 0.00 O ATOM 426 CB THR A 682 7.763 -6.454 3.438 1.00 0.00 C ATOM 427 OG1 THR A 682 8.530 -7.176 2.484 1.00 0.00 O ATOM 428 CG2 THR A 682 6.887 -7.423 4.232 1.00 0.00 C ATOM 0 H THR A 682 8.219 -3.811 3.022 1.00 0.00 H new ATOM 0 HA THR A 682 6.339 -5.897 1.882 1.00 0.00 H new ATOM 0 HB THR A 682 8.433 -5.931 4.121 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.100 -7.825 2.946 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.519 -8.146 4.748 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.300 -6.867 4.963 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.216 -7.948 3.552 1.00 0.00 H new ATOM 436 N SER A 683 4.569 -5.034 3.351 1.00 0.00 N ATOM 437 CA SER A 683 3.501 -4.493 4.240 1.00 0.00 C ATOM 438 C SER A 683 3.149 -5.519 5.318 1.00 0.00 C ATOM 439 O SER A 683 3.042 -6.699 5.050 1.00 0.00 O ATOM 440 CB SER A 683 2.306 -4.249 3.320 1.00 0.00 C ATOM 441 OG SER A 683 1.977 -2.865 3.333 1.00 0.00 O ATOM 0 H SER A 683 4.237 -5.523 2.520 1.00 0.00 H new ATOM 0 HA SER A 683 3.809 -3.583 4.754 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.543 -4.569 2.305 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.452 -4.841 3.650 1.00 0.00 H new ATOM 0 HG SER A 683 2.055 -2.502 2.426 1.00 0.00 H new ATOM 447 N LEU A 684 2.968 -5.081 6.533 1.00 0.00 N ATOM 448 CA LEU A 684 2.623 -6.039 7.623 1.00 0.00 C ATOM 449 C LEU A 684 1.599 -5.421 8.579 1.00 0.00 C ATOM 450 O LEU A 684 0.993 -4.409 8.286 1.00 0.00 O ATOM 451 CB LEU A 684 3.946 -6.348 8.353 1.00 0.00 C ATOM 452 CG LEU A 684 4.760 -5.070 8.632 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.396 -4.552 7.340 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.861 -3.985 9.236 1.00 0.00 C ATOM 0 H LEU A 684 3.043 -4.105 6.819 1.00 0.00 H new ATOM 0 HA LEU A 684 2.171 -6.949 7.228 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.732 -6.855 9.294 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.542 -7.034 7.750 1.00 0.00 H new ATOM 0 HG LEU A 684 5.548 -5.314 9.344 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.968 -3.649 7.553 1.00 0.00 H new ATOM 0 HD12 LEU A 684 6.060 -5.314 6.930 1.00 0.00 H new ATOM 0 HD13 LEU A 684 4.614 -4.324 6.615 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.451 -3.089 9.427 1.00 0.00 H new ATOM 0 HD22 LEU A 684 3.057 -3.749 8.539 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.435 -4.345 10.172 1.00 0.00 H new ATOM 466 N ALA A 685 1.403 -6.019 9.721 1.00 0.00 N ATOM 467 CA ALA A 685 0.419 -5.463 10.693 1.00 0.00 C ATOM 468 C ALA A 685 0.844 -4.057 11.127 1.00 0.00 C ATOM 469 O ALA A 685 1.452 -3.874 12.164 1.00 0.00 O ATOM 470 CB ALA A 685 0.450 -6.423 11.883 1.00 0.00 C ATOM 0 H ALA A 685 1.881 -6.868 10.024 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.580 -5.377 10.266 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.251 -6.081 12.645 1.00 0.00 H new ATOM 0 HB2 ALA A 685 0.167 -7.422 11.552 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.456 -6.451 12.302 1.00 0.00 H new ATOM 476 N GLY A 686 0.530 -3.064 10.342 1.00 0.00 N ATOM 477 CA GLY A 686 0.917 -1.674 10.709 1.00 0.00 C ATOM 478 C GLY A 686 0.935 -0.798 9.454 1.00 0.00 C ATOM 479 O GLY A 686 0.579 0.361 9.490 1.00 0.00 O ATOM 0 H GLY A 686 0.022 -3.155 9.462 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.213 -1.270 11.437 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.900 -1.672 11.181 1.00 0.00 H new ATOM 483 N TRP A 687 1.348 -1.343 8.343 1.00 0.00 N ATOM 484 CA TRP A 687 1.391 -0.540 7.084 1.00 0.00 C ATOM 485 C TRP A 687 0.024 -0.547 6.391 1.00 0.00 C ATOM 486 O TRP A 687 -0.069 -0.412 5.188 1.00 0.00 O ATOM 487 CB TRP A 687 2.426 -1.250 6.210 1.00 0.00 C ATOM 488 CG TRP A 687 3.750 -0.568 6.336 1.00 0.00 C ATOM 489 CD1 TRP A 687 4.105 0.267 7.339 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.901 -0.652 5.446 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.400 0.701 7.121 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.934 0.163 5.966 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.145 -1.348 4.249 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.166 0.281 5.322 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.384 -1.232 3.598 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.392 -0.419 4.133 1.00 0.00 C ATOM 0 H TRP A 687 1.658 -2.310 8.251 1.00 0.00 H new ATOM 0 HA TRP A 687 1.644 0.504 7.272 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.515 -2.294 6.511 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.102 -1.245 5.169 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.480 0.549 8.173 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.900 1.341 7.738 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.374 -1.976 3.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.940 0.909 5.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.561 -1.772 2.680 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.343 -0.333 3.627 1.00 0.00 H new ATOM 507 N GLU A 688 -1.037 -0.715 7.134 1.00 0.00 N ATOM 508 CA GLU A 688 -2.392 -0.745 6.496 1.00 0.00 C ATOM 509 C GLU A 688 -3.029 0.656 6.436 1.00 0.00 C ATOM 510 O GLU A 688 -3.576 1.027 5.416 1.00 0.00 O ATOM 511 CB GLU A 688 -3.248 -1.696 7.349 1.00 0.00 C ATOM 512 CG GLU A 688 -2.381 -2.832 7.902 1.00 0.00 C ATOM 513 CD GLU A 688 -3.276 -3.998 8.324 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.482 -3.878 8.173 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.744 -4.992 8.788 1.00 0.00 O ATOM 0 H GLU A 688 -1.029 -0.832 8.147 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.320 -1.086 5.463 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.708 -1.146 8.170 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.059 -2.107 6.747 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.669 -3.162 7.145 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.800 -2.479 8.754 1.00 0.00 H new ATOM 522 N PRO A 689 -2.957 1.397 7.520 1.00 0.00 N ATOM 523 CA PRO A 689 -3.555 2.756 7.549 1.00 0.00 C ATOM 524 C PRO A 689 -2.789 3.711 6.628 1.00 0.00 C ATOM 525 O PRO A 689 -3.150 4.860 6.476 1.00 0.00 O ATOM 526 CB PRO A 689 -3.385 3.167 9.014 1.00 0.00 C ATOM 527 CG PRO A 689 -2.682 2.024 9.769 1.00 0.00 C ATOM 528 CD PRO A 689 -2.290 0.940 8.758 1.00 0.00 C ATOM 0 HA PRO A 689 -4.589 2.780 7.206 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.798 4.083 9.084 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.356 3.375 9.463 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.798 2.399 10.284 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.343 1.610 10.530 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.209 0.872 8.635 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.638 -0.046 9.066 1.00 0.00 H new ATOM 536 N SER A 690 -1.727 3.251 6.022 1.00 0.00 N ATOM 537 CA SER A 690 -0.940 4.143 5.126 1.00 0.00 C ATOM 538 C SER A 690 -0.304 5.266 5.948 1.00 0.00 C ATOM 539 O SER A 690 -0.373 6.427 5.595 1.00 0.00 O ATOM 540 CB SER A 690 -1.953 4.702 4.126 1.00 0.00 C ATOM 541 OG SER A 690 -2.410 5.972 4.573 1.00 0.00 O ATOM 0 H SER A 690 -1.372 2.299 6.109 1.00 0.00 H new ATOM 0 HA SER A 690 -0.129 3.620 4.619 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.495 4.795 3.141 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.794 4.017 4.023 1.00 0.00 H new ATOM 0 HG SER A 690 -2.831 5.877 5.453 1.00 0.00 H new ATOM 547 N ASN A 691 0.313 4.928 7.049 1.00 0.00 N ATOM 548 CA ASN A 691 0.949 5.974 7.903 1.00 0.00 C ATOM 549 C ASN A 691 2.345 6.325 7.375 1.00 0.00 C ATOM 550 O ASN A 691 3.144 6.925 8.066 1.00 0.00 O ATOM 551 CB ASN A 691 1.044 5.345 9.293 1.00 0.00 C ATOM 552 CG ASN A 691 2.071 4.213 9.273 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.254 4.446 9.425 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.667 2.985 9.089 1.00 0.00 N ATOM 0 H ASN A 691 0.404 3.973 7.394 1.00 0.00 H new ATOM 0 HA ASN A 691 0.375 6.901 7.911 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.333 6.099 10.026 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.070 4.961 9.597 1.00 0.00 H new ATOM 0 HD21 ASN A 691 2.344 2.222 9.073 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.674 2.788 8.961 1.00 0.00 H new ATOM 561 N VAL A 692 2.646 5.961 6.159 1.00 0.00 N ATOM 562 CA VAL A 692 3.989 6.281 5.596 1.00 0.00 C ATOM 563 C VAL A 692 3.854 6.736 4.137 1.00 0.00 C ATOM 564 O VAL A 692 4.147 5.985 3.229 1.00 0.00 O ATOM 565 CB VAL A 692 4.779 4.974 5.678 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.108 4.664 7.139 1.00 0.00 C ATOM 567 CG2 VAL A 692 3.941 3.837 5.092 1.00 0.00 C ATOM 0 H VAL A 692 2.021 5.456 5.531 1.00 0.00 H new ATOM 0 HA VAL A 692 4.482 7.088 6.139 1.00 0.00 H new ATOM 0 HB VAL A 692 5.705 5.074 5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.671 3.732 7.195 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.705 5.474 7.557 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.183 4.564 7.707 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.502 2.904 5.149 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.015 3.739 5.658 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.708 4.057 4.050 1.00 0.00 H new ATOM 577 N PRO A 693 3.411 7.957 3.957 1.00 0.00 N ATOM 578 CA PRO A 693 3.234 8.512 2.596 1.00 0.00 C ATOM 579 C PRO A 693 4.566 8.514 1.840 1.00 0.00 C ATOM 580 O PRO A 693 4.605 8.650 0.633 1.00 0.00 O ATOM 581 CB PRO A 693 2.750 9.938 2.872 1.00 0.00 C ATOM 582 CG PRO A 693 2.660 10.146 4.397 1.00 0.00 C ATOM 583 CD PRO A 693 3.073 8.843 5.096 1.00 0.00 C ATOM 0 HA PRO A 693 2.544 7.940 1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.437 10.661 2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.776 10.102 2.411 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.311 10.964 4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.645 10.422 4.682 1.00 0.00 H new ATOM 0 HD2 PRO A 693 3.924 8.992 5.760 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.264 8.434 5.701 1.00 0.00 H new ATOM 591 N ALA A 694 5.655 8.361 2.540 1.00 0.00 N ATOM 592 CA ALA A 694 6.980 8.352 1.858 1.00 0.00 C ATOM 593 C ALA A 694 7.043 7.199 0.855 1.00 0.00 C ATOM 594 O ALA A 694 7.524 7.351 -0.250 1.00 0.00 O ATOM 595 CB ALA A 694 8.004 8.151 2.976 1.00 0.00 C ATOM 0 H ALA A 694 5.686 8.242 3.553 1.00 0.00 H new ATOM 0 HA ALA A 694 7.166 9.270 1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.008 8.133 2.551 1.00 0.00 H new ATOM 0 HB2 ALA A 694 7.927 8.970 3.691 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.808 7.206 3.483 1.00 0.00 H new ATOM 601 N LEU A 695 6.559 6.045 1.229 1.00 0.00 N ATOM 602 CA LEU A 695 6.591 4.886 0.291 1.00 0.00 C ATOM 603 C LEU A 695 5.172 4.574 -0.201 1.00 0.00 C ATOM 604 O LEU A 695 4.978 3.849 -1.155 1.00 0.00 O ATOM 605 CB LEU A 695 7.220 3.734 1.111 1.00 0.00 C ATOM 606 CG LEU A 695 6.191 2.665 1.530 1.00 0.00 C ATOM 607 CD1 LEU A 695 4.994 3.312 2.231 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.714 1.889 0.299 1.00 0.00 C ATOM 0 H LEU A 695 6.144 5.855 2.141 1.00 0.00 H new ATOM 0 HA LEU A 695 7.173 5.070 -0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 695 8.007 3.263 0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.693 4.145 2.003 1.00 0.00 H new ATOM 0 HG LEU A 695 6.672 1.978 2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.280 2.540 2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.336 3.840 3.121 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.513 4.017 1.553 1.00 0.00 H new ATOM 0 HD21 LEU A 695 4.987 1.136 0.603 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.250 2.577 -0.407 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.565 1.401 -0.176 1.00 0.00 H new ATOM 620 N TRP A 696 4.180 5.125 0.446 1.00 0.00 N ATOM 621 CA TRP A 696 2.774 4.866 0.020 1.00 0.00 C ATOM 622 C TRP A 696 2.254 6.033 -0.823 1.00 0.00 C ATOM 623 O TRP A 696 2.304 7.176 -0.416 1.00 0.00 O ATOM 624 CB TRP A 696 1.975 4.761 1.321 1.00 0.00 C ATOM 625 CG TRP A 696 1.737 3.323 1.660 1.00 0.00 C ATOM 626 CD1 TRP A 696 1.799 2.802 2.908 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.395 2.217 0.773 1.00 0.00 C ATOM 628 NE1 TRP A 696 1.524 1.449 2.843 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.268 1.041 1.549 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.187 2.120 -0.616 1.00 0.00 C ATOM 631 CZ2 TRP A 696 0.946 -0.187 0.970 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.863 0.885 -1.201 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.742 -0.266 -0.409 1.00 0.00 C ATOM 0 H TRP A 696 4.282 5.743 1.251 1.00 0.00 H new ATOM 0 HA TRP A 696 2.690 3.965 -0.588 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.517 5.249 2.131 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.023 5.281 1.216 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.026 3.354 3.808 1.00 0.00 H new ATOM 0 HE1 TRP A 696 1.512 0.828 3.652 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.277 3.000 -1.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 0.855 -1.071 1.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.706 0.821 -2.268 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.491 -1.212 -0.865 1.00 0.00 H new ATOM 644 N GLN A 697 1.745 5.752 -1.991 1.00 0.00 N ATOM 645 CA GLN A 697 1.213 6.844 -2.854 1.00 0.00 C ATOM 646 C GLN A 697 -0.314 6.761 -2.904 1.00 0.00 C ATOM 647 O GLN A 697 -0.894 6.378 -3.897 1.00 0.00 O ATOM 648 CB GLN A 697 1.812 6.589 -4.236 1.00 0.00 C ATOM 649 CG GLN A 697 1.586 7.814 -5.123 1.00 0.00 C ATOM 650 CD GLN A 697 2.041 9.073 -4.383 1.00 0.00 C ATOM 651 OE1 GLN A 697 1.254 9.717 -3.717 1.00 0.00 O ATOM 652 NE2 GLN A 697 3.285 9.454 -4.471 1.00 0.00 N ATOM 0 H GLN A 697 1.675 4.814 -2.385 1.00 0.00 H new ATOM 0 HA GLN A 697 1.472 7.835 -2.482 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.878 6.381 -4.149 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.352 5.710 -4.687 1.00 0.00 H new ATOM 0 HG2 GLN A 697 2.140 7.708 -6.056 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.531 7.896 -5.386 1.00 0.00 H new ATOM 0 HE21 GLN A 697 3.946 8.914 -5.030 1.00 0.00 H new ATOM 0 HE22 GLN A 697 3.598 10.292 -3.981 1.00 0.00 H new ATOM 661 N LEU A 698 -0.967 7.106 -1.829 1.00 0.00 N ATOM 662 CA LEU A 698 -2.455 7.035 -1.806 1.00 0.00 C ATOM 663 C LEU A 698 -3.055 7.824 -2.971 1.00 0.00 C ATOM 664 O LEU A 698 -2.440 8.722 -3.510 1.00 0.00 O ATOM 665 CB LEU A 698 -2.860 7.660 -0.470 1.00 0.00 C ATOM 666 CG LEU A 698 -4.362 7.952 -0.476 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.137 6.633 -0.440 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.723 8.787 0.756 1.00 0.00 C ATOM 0 H LEU A 698 -0.535 7.434 -0.965 1.00 0.00 H new ATOM 0 HA LEU A 698 -2.815 6.011 -1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -2.614 6.984 0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.301 8.581 -0.303 1.00 0.00 H new ATOM 0 HG LEU A 698 -4.622 8.503 -1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.207 6.840 -0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -4.879 6.036 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -4.877 6.083 0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -5.793 8.996 0.753 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.464 8.234 1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -4.170 9.726 0.734 1.00 0.00 H new ATOM 680 N GLN A 699 -4.257 7.493 -3.360 1.00 0.00 N ATOM 681 CA GLN A 699 -4.905 8.220 -4.489 1.00 0.00 C ATOM 682 C GLN A 699 -6.403 8.392 -4.217 1.00 0.00 C ATOM 683 CB GLN A 699 -4.681 7.334 -5.714 1.00 0.00 C ATOM 684 CG GLN A 699 -5.237 5.935 -5.442 1.00 0.00 C ATOM 685 CD GLN A 699 -6.488 5.708 -6.293 1.00 0.00 C ATOM 686 OE1 GLN A 699 -6.405 5.597 -7.499 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.654 5.637 -5.709 1.00 0.00 N ATOM 0 H GLN A 699 -4.818 6.750 -2.944 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.490 9.218 -4.628 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.172 7.769 -6.585 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -3.617 7.276 -5.944 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -4.484 5.182 -5.675 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -5.479 5.828 -4.385 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -7.723 5.730 -4.696 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -8.495 5.488 -6.266 1.00 0.00 H new TER 696 GLN A 699