USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=13 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 679 GLN : amide:sc= 0 X(o=-1.2,f=-1.6) USER MOD Set 1.2: A 681 HIS : no HE2:sc= -1.22! C(o=-1.2!,f=-5.9!) USER MOD Set 2.1: A 676 LYS NZ :NH3+ -108:sc= 0.709 (180deg=0) USER MOD Set 2.2: A 699 GLN : amide:sc= 0.272 K(o=0.98,f=-11!) USER MOD Single : A 657 GLN : amide:sc= -0.211 K(o=-0.21,f=-1.2!) USER MOD Single : A 659 ASN : amide:sc= -0.176 K(o=-0.18,f=-2.1!) USER MOD Single : A 660 THR OG1 : rot 116:sc= -0.0866 USER MOD Single : A 662 TYR OH : rot 134:sc= 1.65 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 666 GLN : amide:sc= 1.13 K(o=1.1,f=-3.8!) USER MOD Single : A 669 THR OG1 : rot 146:sc= -1.61! USER MOD Single : A 670 TYR OH : rot -93:sc= 0.596 USER MOD Single : A 671 ASN : amide:sc= -0.364 K(o=-0.36,f=-3.4!) USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 674 THR OG1 : rot 180:sc= -0.964 USER MOD Single : A 675 TYR OH : rot 180:sc= 0 USER MOD Single : A 677 CYS SG : rot 67:sc= 0.724 USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 141:sc= 0.00547 USER MOD Single : A 690 SER OG : rot -52:sc= -0.014! USER MOD Single : A 691 ASN : amide:sc= -6.18! C(o=-6.2!,f=-8.5!) USER MOD Single : A 697 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -7.426 -7.389 -3.064 1.00 0.00 N ATOM 2 CA ALA A 655 -7.059 -6.045 -2.533 1.00 0.00 C ATOM 3 C ALA A 655 -5.729 -6.118 -1.777 1.00 0.00 C ATOM 4 O ALA A 655 -5.006 -7.090 -1.866 1.00 0.00 O ATOM 5 CB ALA A 655 -8.197 -5.675 -1.581 1.00 0.00 C ATOM 0 HA ALA A 655 -6.932 -5.308 -3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -8.003 -4.695 -1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -9.137 -5.648 -2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -8.263 -6.418 -0.786 1.00 0.00 H new ATOM 10 N TRP A 656 -5.401 -5.098 -1.032 1.00 0.00 N ATOM 11 CA TRP A 656 -4.120 -5.111 -0.270 1.00 0.00 C ATOM 12 C TRP A 656 -4.115 -6.272 0.727 1.00 0.00 C ATOM 13 O TRP A 656 -5.150 -6.706 1.192 1.00 0.00 O ATOM 14 CB TRP A 656 -4.082 -3.771 0.465 1.00 0.00 C ATOM 15 CG TRP A 656 -2.879 -3.721 1.350 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.631 -3.381 0.949 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.786 -4.010 2.775 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.779 -3.445 2.036 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.445 -3.828 3.185 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.727 -4.408 3.740 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.051 -4.035 4.508 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.336 -4.616 5.072 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.000 -4.431 5.455 1.00 0.00 C ATOM 0 H TRP A 656 -5.965 -4.256 -0.918 1.00 0.00 H new ATOM 0 HA TRP A 656 -3.253 -5.243 -0.918 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.053 -2.951 -0.253 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.988 -3.644 1.058 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.348 -3.105 -0.056 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.218 -3.235 1.995 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.758 -4.555 3.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.021 -3.890 4.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.068 -4.920 5.806 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.704 -4.594 6.481 1.00 0.00 H new ATOM 34 N GLN A 657 -2.960 -6.780 1.059 1.00 0.00 N ATOM 35 CA GLN A 657 -2.896 -7.913 2.025 1.00 0.00 C ATOM 36 C GLN A 657 -1.698 -7.746 2.963 1.00 0.00 C ATOM 37 O GLN A 657 -0.687 -7.178 2.601 1.00 0.00 O ATOM 38 CB GLN A 657 -2.730 -9.163 1.161 1.00 0.00 C ATOM 39 CG GLN A 657 -4.086 -9.562 0.575 1.00 0.00 C ATOM 40 CD GLN A 657 -4.149 -11.083 0.427 1.00 0.00 C ATOM 41 OE1 GLN A 657 -3.675 -11.808 1.280 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.717 -11.600 -0.628 1.00 0.00 N ATOM 0 H GLN A 657 -2.059 -6.460 0.704 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.785 -7.967 2.654 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -2.017 -8.972 0.359 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.325 -9.980 1.759 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.891 -9.215 1.223 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -4.230 -9.085 -0.395 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -5.114 -10.991 -1.343 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.764 -12.613 -0.737 1.00 0.00 H new ATOM 51 N VAL A 658 -1.805 -8.241 4.166 1.00 0.00 N ATOM 52 CA VAL A 658 -0.674 -8.115 5.130 1.00 0.00 C ATOM 53 C VAL A 658 0.305 -9.277 4.947 1.00 0.00 C ATOM 54 O VAL A 658 -0.038 -10.312 4.411 1.00 0.00 O ATOM 55 CB VAL A 658 -1.326 -8.172 6.510 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.451 -7.138 6.586 1.00 0.00 C ATOM 57 CG2 VAL A 658 -1.902 -9.570 6.742 1.00 0.00 C ATOM 0 H VAL A 658 -2.627 -8.728 4.523 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.105 -7.196 4.987 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.580 -7.954 7.274 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.916 -7.179 7.571 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.041 -6.142 6.419 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.198 -7.356 5.822 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.368 -9.613 7.727 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.648 -9.788 5.978 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -1.101 -10.307 6.687 1.00 0.00 H new ATOM 67 N ASN A 659 1.525 -9.113 5.386 1.00 0.00 N ATOM 68 CA ASN A 659 2.527 -10.208 5.234 1.00 0.00 C ATOM 69 C ASN A 659 2.849 -10.418 3.754 1.00 0.00 C ATOM 70 O ASN A 659 2.895 -11.531 3.270 1.00 0.00 O ATOM 71 CB ASN A 659 1.851 -11.450 5.817 1.00 0.00 C ATOM 72 CG ASN A 659 2.916 -12.474 6.211 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.034 -12.116 6.523 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.614 -13.745 6.209 1.00 0.00 N ATOM 0 H ASN A 659 1.870 -8.269 5.843 1.00 0.00 H new ATOM 0 HA ASN A 659 3.467 -9.984 5.739 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.254 -11.177 6.687 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.169 -11.883 5.085 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.317 -14.437 6.469 1.00 0.00 H new ATOM 0 HD22 ASN A 659 1.675 -14.046 5.947 1.00 0.00 H new ATOM 81 N THR A 660 3.064 -9.354 3.028 1.00 0.00 N ATOM 82 CA THR A 660 3.374 -9.495 1.576 1.00 0.00 C ATOM 83 C THR A 660 4.456 -8.494 1.159 1.00 0.00 C ATOM 84 O THR A 660 4.743 -7.545 1.862 1.00 0.00 O ATOM 85 CB THR A 660 2.055 -9.188 0.865 1.00 0.00 C ATOM 86 OG1 THR A 660 0.982 -9.766 1.595 1.00 0.00 O ATOM 87 CG2 THR A 660 2.082 -9.770 -0.549 1.00 0.00 C ATOM 0 H THR A 660 3.039 -8.396 3.376 1.00 0.00 H new ATOM 0 HA THR A 660 3.754 -10.486 1.329 1.00 0.00 H new ATOM 0 HB THR A 660 1.919 -8.108 0.806 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.399 -9.056 1.936 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.140 -9.549 -1.052 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.905 -9.327 -1.109 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.220 -10.850 -0.495 1.00 0.00 H new ATOM 95 N ALA A 661 5.056 -8.698 0.017 1.00 0.00 N ATOM 96 CA ALA A 661 6.115 -7.758 -0.450 1.00 0.00 C ATOM 97 C ALA A 661 5.664 -7.057 -1.734 1.00 0.00 C ATOM 98 O ALA A 661 5.476 -7.680 -2.760 1.00 0.00 O ATOM 99 CB ALA A 661 7.336 -8.638 -0.724 1.00 0.00 C ATOM 0 H ALA A 661 4.858 -9.476 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 661 6.330 -6.980 0.283 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.161 -8.017 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.629 -9.149 0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 661 7.089 -9.376 -1.488 1.00 0.00 H new ATOM 105 N TYR A 662 5.486 -5.765 -1.687 1.00 0.00 N ATOM 106 CA TYR A 662 5.043 -5.033 -2.910 1.00 0.00 C ATOM 107 C TYR A 662 6.234 -4.336 -3.574 1.00 0.00 C ATOM 108 O TYR A 662 7.221 -4.027 -2.935 1.00 0.00 O ATOM 109 CB TYR A 662 4.026 -4.006 -2.410 1.00 0.00 C ATOM 110 CG TYR A 662 2.836 -4.725 -1.819 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.296 -5.840 -2.473 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.276 -4.280 -0.616 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.194 -6.508 -1.924 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.174 -4.949 -0.067 1.00 0.00 C ATOM 115 CZ TYR A 662 0.633 -6.062 -0.721 1.00 0.00 C ATOM 116 OH TYR A 662 -0.452 -6.721 -0.180 1.00 0.00 O ATOM 0 H TYR A 662 5.627 -5.186 -0.859 1.00 0.00 H new ATOM 0 HA TYR A 662 4.614 -5.700 -3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.483 -3.360 -1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 662 3.706 -3.365 -3.231 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.729 -6.184 -3.400 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.693 -3.421 -0.111 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.777 -7.367 -2.429 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.742 -4.606 0.861 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.303 -6.864 0.778 1.00 0.00 H new ATOM 126 N THR A 663 6.149 -4.089 -4.853 1.00 0.00 N ATOM 127 CA THR A 663 7.276 -3.414 -5.561 1.00 0.00 C ATOM 128 C THR A 663 6.958 -1.930 -5.766 1.00 0.00 C ATOM 129 O THR A 663 5.818 -1.515 -5.705 1.00 0.00 O ATOM 130 CB THR A 663 7.382 -4.133 -6.908 1.00 0.00 C ATOM 131 OG1 THR A 663 6.108 -4.148 -7.536 1.00 0.00 O ATOM 132 CG2 THR A 663 7.863 -5.568 -6.687 1.00 0.00 C ATOM 0 H THR A 663 5.348 -4.325 -5.439 1.00 0.00 H new ATOM 0 HA THR A 663 8.208 -3.463 -4.998 1.00 0.00 H new ATOM 0 HB THR A 663 8.095 -3.609 -7.545 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.174 -4.607 -8.400 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.938 -6.079 -7.647 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.841 -5.554 -6.206 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.153 -6.096 -6.050 1.00 0.00 H new ATOM 140 N ALA A 664 7.958 -1.129 -6.009 1.00 0.00 N ATOM 141 CA ALA A 664 7.715 0.328 -6.217 1.00 0.00 C ATOM 142 C ALA A 664 6.691 0.540 -7.337 1.00 0.00 C ATOM 143 O ALA A 664 6.857 0.061 -8.442 1.00 0.00 O ATOM 144 CB ALA A 664 9.074 0.902 -6.620 1.00 0.00 C ATOM 0 H ALA A 664 8.934 -1.419 -6.073 1.00 0.00 H new ATOM 0 HA ALA A 664 7.315 0.811 -5.325 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.980 1.974 -6.792 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.795 0.724 -5.822 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.417 0.417 -7.534 1.00 0.00 H new ATOM 150 N GLY A 665 5.635 1.258 -7.062 1.00 0.00 N ATOM 151 CA GLY A 665 4.603 1.504 -8.111 1.00 0.00 C ATOM 152 C GLY A 665 3.551 0.393 -8.071 1.00 0.00 C ATOM 153 O GLY A 665 3.004 0.008 -9.086 1.00 0.00 O ATOM 0 H GLY A 665 5.442 1.685 -6.156 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.129 2.472 -7.949 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.072 1.539 -9.095 1.00 0.00 H new ATOM 157 N GLN A 666 3.263 -0.127 -6.908 1.00 0.00 N ATOM 158 CA GLN A 666 2.245 -1.213 -6.809 1.00 0.00 C ATOM 159 C GLN A 666 0.849 -0.616 -6.600 1.00 0.00 C ATOM 160 O GLN A 666 0.699 0.559 -6.332 1.00 0.00 O ATOM 161 CB GLN A 666 2.663 -2.038 -5.592 1.00 0.00 C ATOM 162 CG GLN A 666 2.839 -3.502 -6.001 1.00 0.00 C ATOM 163 CD GLN A 666 1.467 -4.132 -6.254 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.901 -3.976 -7.317 1.00 0.00 O ATOM 165 NE2 GLN A 666 0.905 -4.843 -5.314 1.00 0.00 N ATOM 0 H GLN A 666 3.688 0.153 -6.024 1.00 0.00 H new ATOM 0 HA GLN A 666 2.198 -1.817 -7.715 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.595 -1.650 -5.180 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.910 -1.957 -4.809 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.452 -3.568 -6.900 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.363 -4.049 -5.217 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.380 -4.974 -4.421 1.00 0.00 H new ATOM 0 HE22 GLN A 666 -0.009 -5.267 -5.473 1.00 0.00 H new ATOM 174 N LEU A 667 -0.175 -1.420 -6.722 1.00 0.00 N ATOM 175 CA LEU A 667 -1.562 -0.901 -6.532 1.00 0.00 C ATOM 176 C LEU A 667 -2.317 -1.770 -5.522 1.00 0.00 C ATOM 177 O LEU A 667 -2.733 -2.870 -5.826 1.00 0.00 O ATOM 178 CB LEU A 667 -2.213 -0.997 -7.913 1.00 0.00 C ATOM 179 CG LEU A 667 -3.433 -0.073 -7.972 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.447 -0.494 -6.907 1.00 0.00 C ATOM 181 CD2 LEU A 667 -2.993 1.369 -7.712 1.00 0.00 C ATOM 0 H LEU A 667 -0.111 -2.413 -6.945 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.573 0.118 -6.146 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.495 -0.718 -8.685 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.513 -2.025 -8.114 1.00 0.00 H new ATOM 0 HG LEU A 667 -3.892 -0.143 -8.958 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -5.315 0.164 -6.950 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -4.762 -1.521 -7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.988 -0.425 -5.921 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -3.861 2.027 -7.754 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -2.533 1.437 -6.726 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -2.271 1.672 -8.471 1.00 0.00 H new ATOM 193 N VAL A 668 -2.500 -1.286 -4.325 1.00 0.00 N ATOM 194 CA VAL A 668 -3.231 -2.088 -3.301 1.00 0.00 C ATOM 195 C VAL A 668 -4.536 -1.385 -2.919 1.00 0.00 C ATOM 196 O VAL A 668 -4.737 -0.228 -3.221 1.00 0.00 O ATOM 197 CB VAL A 668 -2.286 -2.163 -2.095 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.860 -2.432 -2.578 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.320 -0.838 -1.326 1.00 0.00 C ATOM 0 H VAL A 668 -2.176 -0.371 -4.011 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.496 -3.080 -3.667 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.608 -2.971 -1.438 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.189 -2.485 -1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.832 -3.377 -3.120 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.541 -1.626 -3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.647 -0.896 -0.470 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.002 -0.028 -1.983 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.335 -0.646 -0.977 1.00 0.00 H new ATOM 209 N THR A 669 -5.420 -2.070 -2.251 1.00 0.00 N ATOM 210 CA THR A 669 -6.703 -1.428 -1.846 1.00 0.00 C ATOM 211 C THR A 669 -7.092 -1.880 -0.436 1.00 0.00 C ATOM 212 O THR A 669 -7.249 -3.054 -0.175 1.00 0.00 O ATOM 213 CB THR A 669 -7.735 -1.903 -2.872 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.419 -3.225 -3.284 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.719 -0.970 -4.084 1.00 0.00 C ATOM 0 H THR A 669 -5.312 -3.044 -1.968 1.00 0.00 H new ATOM 0 HA THR A 669 -6.632 -0.341 -1.824 1.00 0.00 H new ATOM 0 HB THR A 669 -8.727 -1.891 -2.421 1.00 0.00 H new ATOM 0 HG1 THR A 669 -8.247 -3.719 -3.462 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.454 -1.309 -4.814 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.964 0.043 -3.766 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.728 -0.979 -4.537 1.00 0.00 H new ATOM 223 N TYR A 670 -7.241 -0.961 0.479 1.00 0.00 N ATOM 224 CA TYR A 670 -7.614 -1.356 1.869 1.00 0.00 C ATOM 225 C TYR A 670 -9.137 -1.361 2.034 1.00 0.00 C ATOM 226 O TYR A 670 -9.713 -0.452 2.598 1.00 0.00 O ATOM 227 CB TYR A 670 -6.978 -0.298 2.767 1.00 0.00 C ATOM 228 CG TYR A 670 -5.485 -0.515 2.812 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.663 0.086 1.853 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.924 -1.319 3.811 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.278 -0.117 1.890 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.539 -1.522 3.849 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.716 -0.921 2.889 1.00 0.00 C ATOM 234 OH TYR A 670 -1.351 -1.123 2.926 1.00 0.00 O ATOM 0 H TYR A 670 -7.122 0.040 0.327 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.269 -2.360 2.117 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.201 0.699 2.388 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.396 -0.358 3.772 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.097 0.707 1.083 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.559 -1.782 4.552 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -2.644 0.346 1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -3.105 -2.143 4.619 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.128 -1.939 2.432 1.00 0.00 H new ATOM 244 N ASN A 671 -9.790 -2.383 1.549 1.00 0.00 N ATOM 245 CA ASN A 671 -11.275 -2.455 1.681 1.00 0.00 C ATOM 246 C ASN A 671 -11.903 -1.082 1.420 1.00 0.00 C ATOM 247 O ASN A 671 -12.177 -0.332 2.336 1.00 0.00 O ATOM 248 CB ASN A 671 -11.521 -2.891 3.125 1.00 0.00 C ATOM 249 CG ASN A 671 -11.984 -4.349 3.150 1.00 0.00 C ATOM 250 OD1 ASN A 671 -12.337 -4.905 2.129 1.00 0.00 O ATOM 251 ND2 ASN A 671 -11.994 -4.998 4.283 1.00 0.00 N ATOM 0 H ASN A 671 -9.359 -3.172 1.067 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.719 -3.145 0.963 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -10.608 -2.779 3.710 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.275 -2.252 3.585 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -12.298 -5.971 4.311 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -11.698 -4.532 5.140 1.00 0.00 H new ATOM 258 N GLY A 672 -12.137 -0.749 0.181 1.00 0.00 N ATOM 259 CA GLY A 672 -12.752 0.573 -0.131 1.00 0.00 C ATOM 260 C GLY A 672 -11.656 1.604 -0.411 1.00 0.00 C ATOM 261 O GLY A 672 -11.879 2.593 -1.081 1.00 0.00 O ATOM 0 H GLY A 672 -11.930 -1.334 -0.629 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -13.409 0.483 -0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.369 0.903 0.705 1.00 0.00 H new ATOM 265 N LYS A 673 -10.474 1.388 0.100 1.00 0.00 N ATOM 266 CA LYS A 673 -9.372 2.365 -0.137 1.00 0.00 C ATOM 267 C LYS A 673 -8.438 1.859 -1.240 1.00 0.00 C ATOM 268 O LYS A 673 -8.388 0.682 -1.532 1.00 0.00 O ATOM 269 CB LYS A 673 -8.622 2.453 1.192 1.00 0.00 C ATOM 270 CG LYS A 673 -8.630 3.901 1.687 1.00 0.00 C ATOM 271 CD LYS A 673 -10.073 4.347 1.933 1.00 0.00 C ATOM 272 CE LYS A 673 -10.089 5.815 2.361 1.00 0.00 C ATOM 273 NZ LYS A 673 -11.488 6.070 2.802 1.00 0.00 N ATOM 0 H LYS A 673 -10.224 0.580 0.670 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.750 3.335 -0.459 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -9.091 1.802 1.930 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.596 2.106 1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -8.050 3.986 2.606 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -8.157 4.551 0.951 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -10.665 4.215 1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -10.529 3.727 2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -9.380 5.999 3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -9.809 6.470 1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -11.580 7.059 3.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -12.139 5.893 2.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -11.724 5.437 3.592 1.00 0.00 H new ATOM 287 N THR A 674 -7.695 2.744 -1.849 1.00 0.00 N ATOM 288 CA THR A 674 -6.759 2.320 -2.930 1.00 0.00 C ATOM 289 C THR A 674 -5.439 3.091 -2.814 1.00 0.00 C ATOM 290 O THR A 674 -5.398 4.295 -2.970 1.00 0.00 O ATOM 291 CB THR A 674 -7.474 2.674 -4.235 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.764 2.078 -4.245 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.660 2.157 -5.422 1.00 0.00 C ATOM 0 H THR A 674 -7.696 3.743 -1.644 1.00 0.00 H new ATOM 0 HA THR A 674 -6.515 1.259 -2.875 1.00 0.00 H new ATOM 0 HB THR A 674 -7.575 3.757 -4.312 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.223 2.306 -5.080 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.171 2.410 -6.351 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.672 2.618 -5.414 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.556 1.074 -5.348 1.00 0.00 H new ATOM 301 N TYR A 675 -4.362 2.408 -2.538 1.00 0.00 N ATOM 302 CA TYR A 675 -3.049 3.104 -2.410 1.00 0.00 C ATOM 303 C TYR A 675 -2.131 2.739 -3.577 1.00 0.00 C ATOM 304 O TYR A 675 -2.414 1.844 -4.350 1.00 0.00 O ATOM 305 CB TYR A 675 -2.461 2.604 -1.092 1.00 0.00 C ATOM 306 CG TYR A 675 -3.192 3.251 0.057 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.489 2.839 0.381 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.574 4.265 0.799 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.170 3.440 1.444 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.254 4.866 1.864 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.553 4.453 2.187 1.00 0.00 C ATOM 312 OH TYR A 675 -5.224 5.047 3.237 1.00 0.00 O ATOM 0 H TYR A 675 -4.334 1.398 -2.396 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.159 4.188 -2.425 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -2.549 1.519 -1.029 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.398 2.841 -1.042 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -4.965 2.056 -0.191 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.573 4.583 0.549 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.172 3.123 1.692 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.778 5.648 2.437 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.652 5.730 3.646 1.00 0.00 H new ATOM 322 N LYS A 676 -1.031 3.429 -3.708 1.00 0.00 N ATOM 323 CA LYS A 676 -0.089 3.129 -4.824 1.00 0.00 C ATOM 324 C LYS A 676 1.335 2.973 -4.281 1.00 0.00 C ATOM 325 O LYS A 676 2.063 3.935 -4.134 1.00 0.00 O ATOM 326 CB LYS A 676 -0.187 4.342 -5.747 1.00 0.00 C ATOM 327 CG LYS A 676 -0.955 3.963 -7.015 1.00 0.00 C ATOM 328 CD LYS A 676 -2.256 4.768 -7.081 1.00 0.00 C ATOM 329 CE LYS A 676 -2.419 5.364 -8.480 1.00 0.00 C ATOM 330 NZ LYS A 676 -3.875 5.250 -8.779 1.00 0.00 N ATOM 0 H LYS A 676 -0.744 4.188 -3.090 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.332 2.201 -5.342 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.692 5.161 -5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.811 4.696 -6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.345 4.163 -7.896 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.175 2.895 -7.015 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.105 4.126 -6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.242 5.563 -6.335 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.090 6.403 -8.507 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.822 4.821 -9.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -4.026 4.510 -9.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -4.389 5.001 -7.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -4.227 6.159 -9.142 1.00 0.00 H new ATOM 344 N CYS A 677 1.736 1.768 -3.979 1.00 0.00 N ATOM 345 CA CYS A 677 3.111 1.550 -3.441 1.00 0.00 C ATOM 346 C CYS A 677 4.143 2.283 -4.302 1.00 0.00 C ATOM 347 O CYS A 677 4.002 2.387 -5.505 1.00 0.00 O ATOM 348 CB CYS A 677 3.330 0.038 -3.512 1.00 0.00 C ATOM 349 SG CYS A 677 3.770 -0.586 -1.872 1.00 0.00 S ATOM 0 H CYS A 677 1.172 0.925 -4.081 1.00 0.00 H new ATOM 0 HA CYS A 677 3.220 1.931 -2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.426 -0.455 -3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.122 -0.192 -4.225 1.00 0.00 H new ATOM 0 HG CYS A 677 2.753 -0.458 -1.072 1.00 0.00 H new ATOM 355 N LEU A 678 5.177 2.796 -3.695 1.00 0.00 N ATOM 356 CA LEU A 678 6.215 3.528 -4.476 1.00 0.00 C ATOM 357 C LEU A 678 7.608 2.951 -4.198 1.00 0.00 C ATOM 358 O LEU A 678 8.590 3.381 -4.769 1.00 0.00 O ATOM 359 CB LEU A 678 6.129 4.974 -3.985 1.00 0.00 C ATOM 360 CG LEU A 678 5.982 5.914 -5.181 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.891 6.946 -4.891 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.310 6.633 -5.428 1.00 0.00 C ATOM 0 H LEU A 678 5.349 2.740 -2.691 1.00 0.00 H new ATOM 0 HA LEU A 678 6.051 3.446 -5.551 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.280 5.090 -3.312 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.023 5.229 -3.417 1.00 0.00 H new ATOM 0 HG LEU A 678 5.709 5.337 -6.064 1.00 0.00 H new ATOM 0 HD11 LEU A 678 4.787 7.616 -5.745 1.00 0.00 H new ATOM 0 HD12 LEU A 678 3.945 6.435 -4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.162 7.524 -4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.207 7.304 -6.281 1.00 0.00 H new ATOM 0 HD22 LEU A 678 7.582 7.209 -4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.088 5.899 -5.636 1.00 0.00 H new ATOM 374 N GLN A 679 7.704 1.984 -3.326 1.00 0.00 N ATOM 375 CA GLN A 679 9.040 1.394 -3.020 1.00 0.00 C ATOM 376 C GLN A 679 8.910 -0.108 -2.726 1.00 0.00 C ATOM 377 O GLN A 679 7.977 -0.525 -2.070 1.00 0.00 O ATOM 378 CB GLN A 679 9.525 2.138 -1.776 1.00 0.00 C ATOM 379 CG GLN A 679 10.227 3.430 -2.192 1.00 0.00 C ATOM 380 CD GLN A 679 10.788 4.127 -0.950 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.422 3.503 -0.124 1.00 0.00 O ATOM 382 NE2 GLN A 679 10.577 5.404 -0.784 1.00 0.00 N ATOM 0 H GLN A 679 6.920 1.578 -2.814 1.00 0.00 H new ATOM 0 HA GLN A 679 9.732 1.494 -3.856 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.682 2.364 -1.124 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.208 1.508 -1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.032 3.210 -2.894 1.00 0.00 H new ATOM 0 HG3 GLN A 679 9.527 4.088 -2.706 1.00 0.00 H new ATOM 0 HE21 GLN A 679 10.044 5.927 -1.479 1.00 0.00 H new ATOM 0 HE22 GLN A 679 10.945 5.879 0.040 1.00 0.00 H new ATOM 391 N PRO A 680 9.854 -0.880 -3.218 1.00 0.00 N ATOM 392 CA PRO A 680 9.833 -2.345 -2.991 1.00 0.00 C ATOM 393 C PRO A 680 10.006 -2.656 -1.503 1.00 0.00 C ATOM 394 O PRO A 680 11.111 -2.756 -1.004 1.00 0.00 O ATOM 395 CB PRO A 680 11.045 -2.827 -3.794 1.00 0.00 C ATOM 396 CG PRO A 680 11.723 -1.610 -4.450 1.00 0.00 C ATOM 397 CD PRO A 680 10.977 -0.339 -4.018 1.00 0.00 C ATOM 0 HA PRO A 680 8.900 -2.822 -3.291 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.748 -3.344 -3.141 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.733 -3.541 -4.556 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.770 -1.554 -4.151 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.706 -1.708 -5.535 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.612 0.323 -3.430 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.625 0.235 -4.875 1.00 0.00 H new ATOM 405 N HIS A 681 8.927 -2.810 -0.790 1.00 0.00 N ATOM 406 CA HIS A 681 9.032 -3.113 0.666 1.00 0.00 C ATOM 407 C HIS A 681 8.029 -4.203 1.050 1.00 0.00 C ATOM 408 O HIS A 681 7.337 -4.744 0.212 1.00 0.00 O ATOM 409 CB HIS A 681 8.689 -1.799 1.371 1.00 0.00 C ATOM 410 CG HIS A 681 9.894 -0.894 1.391 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.155 -1.319 1.000 1.00 0.00 N ATOM 412 CD2 HIS A 681 10.041 0.421 1.760 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.996 -0.278 1.142 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.368 0.807 1.601 1.00 0.00 N ATOM 0 H HIS A 681 7.976 -2.739 -1.151 1.00 0.00 H new ATOM 0 HA HIS A 681 10.022 -3.477 0.942 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.863 -1.307 0.858 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.358 -1.999 2.390 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.400 -2.251 0.666 1.00 0.00 H new ATOM 0 HD2 HIS A 681 9.247 1.059 2.119 1.00 0.00 H new ATOM 0 HE1 HIS A 681 13.051 -0.316 0.913 1.00 0.00 H new ATOM 422 N THR A 682 7.946 -4.528 2.311 1.00 0.00 N ATOM 423 CA THR A 682 6.985 -5.583 2.745 1.00 0.00 C ATOM 424 C THR A 682 5.926 -4.985 3.675 1.00 0.00 C ATOM 425 O THR A 682 6.242 -4.361 4.668 1.00 0.00 O ATOM 426 CB THR A 682 7.834 -6.610 3.493 1.00 0.00 C ATOM 427 OG1 THR A 682 8.719 -7.247 2.583 1.00 0.00 O ATOM 428 CG2 THR A 682 6.920 -7.655 4.136 1.00 0.00 C ATOM 0 H THR A 682 8.500 -4.110 3.058 1.00 0.00 H new ATOM 0 HA THR A 682 6.454 -6.028 1.903 1.00 0.00 H new ATOM 0 HB THR A 682 8.413 -6.108 4.268 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.265 -7.904 3.063 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.525 -8.388 4.670 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.243 -7.165 4.835 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.341 -8.157 3.361 1.00 0.00 H new ATOM 436 N SER A 683 4.674 -5.171 3.362 1.00 0.00 N ATOM 437 CA SER A 683 3.600 -4.615 4.233 1.00 0.00 C ATOM 438 C SER A 683 3.218 -5.634 5.311 1.00 0.00 C ATOM 439 O SER A 683 3.247 -6.829 5.088 1.00 0.00 O ATOM 440 CB SER A 683 2.421 -4.357 3.295 1.00 0.00 C ATOM 441 OG SER A 683 2.539 -3.052 2.743 1.00 0.00 O ATOM 0 H SER A 683 4.348 -5.683 2.542 1.00 0.00 H new ATOM 0 HA SER A 683 3.913 -3.707 4.749 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.405 -5.101 2.499 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.481 -4.451 3.839 1.00 0.00 H new ATOM 0 HG SER A 683 2.261 -3.068 1.803 1.00 0.00 H new ATOM 447 N LEU A 684 2.863 -5.170 6.478 1.00 0.00 N ATOM 448 CA LEU A 684 2.483 -6.109 7.571 1.00 0.00 C ATOM 449 C LEU A 684 1.369 -5.502 8.432 1.00 0.00 C ATOM 450 O LEU A 684 0.807 -4.476 8.104 1.00 0.00 O ATOM 451 CB LEU A 684 3.770 -6.311 8.386 1.00 0.00 C ATOM 452 CG LEU A 684 3.931 -5.187 9.417 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.314 -5.283 10.063 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.788 -3.828 8.726 1.00 0.00 C ATOM 0 H LEU A 684 2.820 -4.181 6.722 1.00 0.00 H new ATOM 0 HA LEU A 684 2.096 -7.055 7.192 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.740 -7.276 8.892 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.632 -6.328 7.719 1.00 0.00 H new ATOM 0 HG LEU A 684 3.161 -5.287 10.182 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.429 -4.485 10.796 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.418 -6.248 10.559 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.082 -5.185 9.295 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.903 -3.032 9.462 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.556 -3.727 7.959 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.803 -3.756 8.265 1.00 0.00 H new ATOM 466 N ALA A 685 1.052 -6.128 9.533 1.00 0.00 N ATOM 467 CA ALA A 685 -0.021 -5.588 10.416 1.00 0.00 C ATOM 468 C ALA A 685 0.406 -4.236 10.998 1.00 0.00 C ATOM 469 O ALA A 685 0.624 -4.101 12.185 1.00 0.00 O ATOM 470 CB ALA A 685 -0.181 -6.627 11.526 1.00 0.00 C ATOM 0 H ALA A 685 1.490 -6.990 9.859 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.955 -5.421 9.879 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.956 -6.302 12.220 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.464 -7.585 11.090 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.762 -6.736 12.061 1.00 0.00 H new ATOM 476 N GLY A 686 0.528 -3.237 10.167 1.00 0.00 N ATOM 477 CA GLY A 686 0.943 -1.895 10.670 1.00 0.00 C ATOM 478 C GLY A 686 0.888 -0.878 9.527 1.00 0.00 C ATOM 479 O GLY A 686 0.590 0.282 9.732 1.00 0.00 O ATOM 0 H GLY A 686 0.359 -3.291 9.163 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.287 -1.581 11.482 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.953 -1.945 11.078 1.00 0.00 H new ATOM 483 N TRP A 687 1.175 -1.299 8.324 1.00 0.00 N ATOM 484 CA TRP A 687 1.136 -0.346 7.177 1.00 0.00 C ATOM 485 C TRP A 687 -0.278 -0.267 6.597 1.00 0.00 C ATOM 486 O TRP A 687 -0.464 -0.100 5.408 1.00 0.00 O ATOM 487 CB TRP A 687 2.107 -0.925 6.146 1.00 0.00 C ATOM 488 CG TRP A 687 3.508 -0.794 6.651 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.849 -0.382 7.894 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.757 -1.065 5.952 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.228 -0.386 8.002 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.833 -0.799 6.831 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.057 -1.513 4.653 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.160 -0.970 6.436 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.392 -1.687 4.251 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.442 -1.416 5.142 1.00 0.00 C ATOM 0 H TRP A 687 1.434 -2.257 8.087 1.00 0.00 H new ATOM 0 HA TRP A 687 1.412 0.666 7.474 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.873 -1.973 5.959 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.001 -0.401 5.196 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.158 -0.097 8.674 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.736 -0.117 8.844 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.256 -1.725 3.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.964 -0.759 7.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.611 -2.031 3.251 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.466 -1.552 4.828 1.00 0.00 H new ATOM 507 N GLU A 688 -1.278 -0.385 7.428 1.00 0.00 N ATOM 508 CA GLU A 688 -2.681 -0.315 6.919 1.00 0.00 C ATOM 509 C GLU A 688 -3.166 1.142 6.870 1.00 0.00 C ATOM 510 O GLU A 688 -3.724 1.563 5.876 1.00 0.00 O ATOM 511 CB GLU A 688 -3.547 -1.142 7.889 1.00 0.00 C ATOM 512 CG GLU A 688 -2.701 -2.213 8.592 1.00 0.00 C ATOM 513 CD GLU A 688 -3.543 -3.471 8.804 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.718 -3.435 8.481 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.997 -4.451 9.287 1.00 0.00 O ATOM 0 H GLU A 688 -1.187 -0.526 8.434 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.747 -0.709 5.905 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.000 -0.484 8.631 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.362 -1.616 7.343 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.822 -2.448 7.992 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.342 -1.837 9.550 1.00 0.00 H new ATOM 522 N PRO A 689 -2.942 1.877 7.936 1.00 0.00 N ATOM 523 CA PRO A 689 -3.374 3.295 7.980 1.00 0.00 C ATOM 524 C PRO A 689 -2.533 4.133 7.012 1.00 0.00 C ATOM 525 O PRO A 689 -2.778 5.308 6.820 1.00 0.00 O ATOM 526 CB PRO A 689 -3.085 3.690 9.432 1.00 0.00 C ATOM 527 CG PRO A 689 -2.486 2.474 10.163 1.00 0.00 C ATOM 528 CD PRO A 689 -2.261 1.352 9.142 1.00 0.00 C ATOM 0 HA PRO A 689 -4.414 3.448 7.691 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.391 4.530 9.464 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.001 4.014 9.925 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.544 2.746 10.640 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.158 2.138 10.952 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.201 1.172 8.964 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.693 0.408 9.474 1.00 0.00 H new ATOM 536 N SER A 690 -1.538 3.538 6.409 1.00 0.00 N ATOM 537 CA SER A 690 -0.672 4.299 5.462 1.00 0.00 C ATOM 538 C SER A 690 0.080 5.396 6.220 1.00 0.00 C ATOM 539 O SER A 690 0.060 6.552 5.847 1.00 0.00 O ATOM 540 CB SER A 690 -1.632 4.901 4.434 1.00 0.00 C ATOM 541 OG SER A 690 -1.995 6.215 4.833 1.00 0.00 O ATOM 0 H SER A 690 -1.288 2.557 6.532 1.00 0.00 H new ATOM 0 HA SER A 690 0.079 3.671 4.982 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.160 4.926 3.452 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.522 4.278 4.344 1.00 0.00 H new ATOM 0 HG SER A 690 -2.311 6.200 5.761 1.00 0.00 H new ATOM 547 N ASN A 691 0.740 5.041 7.288 1.00 0.00 N ATOM 548 CA ASN A 691 1.486 6.062 8.079 1.00 0.00 C ATOM 549 C ASN A 691 2.832 6.382 7.419 1.00 0.00 C ATOM 550 O ASN A 691 3.641 7.107 7.963 1.00 0.00 O ATOM 551 CB ASN A 691 1.700 5.419 9.449 1.00 0.00 C ATOM 552 CG ASN A 691 2.587 4.182 9.300 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.778 4.295 9.092 1.00 0.00 O ATOM 554 ND2 ASN A 691 2.052 2.997 9.400 1.00 0.00 N ATOM 0 H ASN A 691 0.795 4.088 7.648 1.00 0.00 H new ATOM 0 HA ASN A 691 0.942 7.004 8.147 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.165 6.133 10.129 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.741 5.141 9.886 1.00 0.00 H new ATOM 0 HD21 ASN A 691 2.634 2.165 9.304 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.052 2.902 9.575 1.00 0.00 H new ATOM 561 N VAL A 692 3.077 5.854 6.251 1.00 0.00 N ATOM 562 CA VAL A 692 4.370 6.142 5.564 1.00 0.00 C ATOM 563 C VAL A 692 4.114 6.537 4.104 1.00 0.00 C ATOM 564 O VAL A 692 4.313 5.743 3.207 1.00 0.00 O ATOM 565 CB VAL A 692 5.174 4.842 5.637 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.592 4.575 7.085 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.319 3.679 5.133 1.00 0.00 C ATOM 0 H VAL A 692 2.441 5.238 5.744 1.00 0.00 H new ATOM 0 HA VAL A 692 4.905 6.969 6.031 1.00 0.00 H new ATOM 0 HB VAL A 692 6.063 4.936 5.014 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.164 3.649 7.134 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.206 5.400 7.444 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.703 4.486 7.710 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.894 2.755 5.186 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.427 3.588 5.753 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.025 3.864 4.100 1.00 0.00 H new ATOM 577 N PRO A 693 3.676 7.758 3.912 1.00 0.00 N ATOM 578 CA PRO A 693 3.388 8.262 2.549 1.00 0.00 C ATOM 579 C PRO A 693 4.651 8.225 1.685 1.00 0.00 C ATOM 580 O PRO A 693 4.583 8.158 0.474 1.00 0.00 O ATOM 581 CB PRO A 693 2.939 9.704 2.809 1.00 0.00 C ATOM 582 CG PRO A 693 2.987 9.971 4.328 1.00 0.00 C ATOM 583 CD PRO A 693 3.448 8.693 5.040 1.00 0.00 C ATOM 0 HA PRO A 693 2.645 7.672 2.012 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.589 10.403 2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.929 9.859 2.430 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.670 10.792 4.546 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.003 10.271 4.690 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.356 8.857 5.620 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.692 8.319 5.730 1.00 0.00 H new ATOM 591 N ALA A 694 5.804 8.263 2.296 1.00 0.00 N ATOM 592 CA ALA A 694 7.067 8.224 1.505 1.00 0.00 C ATOM 593 C ALA A 694 6.994 7.100 0.470 1.00 0.00 C ATOM 594 O ALA A 694 7.571 7.184 -0.596 1.00 0.00 O ATOM 595 CB ALA A 694 8.167 7.945 2.528 1.00 0.00 C ATOM 0 H ALA A 694 5.926 8.319 3.307 1.00 0.00 H new ATOM 0 HA ALA A 694 7.249 9.151 0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.132 7.901 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.183 8.742 3.272 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.972 6.993 3.021 1.00 0.00 H new ATOM 601 N LEU A 695 6.281 6.051 0.775 1.00 0.00 N ATOM 602 CA LEU A 695 6.158 4.923 -0.190 1.00 0.00 C ATOM 603 C LEU A 695 4.683 4.598 -0.430 1.00 0.00 C ATOM 604 O LEU A 695 4.345 3.778 -1.258 1.00 0.00 O ATOM 605 CB LEU A 695 6.877 3.738 0.466 1.00 0.00 C ATOM 606 CG LEU A 695 6.301 3.475 1.862 1.00 0.00 C ATOM 607 CD1 LEU A 695 4.900 2.870 1.742 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.211 2.493 2.604 1.00 0.00 C ATOM 0 H LEU A 695 5.777 5.926 1.653 1.00 0.00 H new ATOM 0 HA LEU A 695 6.594 5.164 -1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.767 2.848 -0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.944 3.946 0.539 1.00 0.00 H new ATOM 0 HG LEU A 695 6.241 4.415 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.497 2.686 2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.249 3.563 1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.955 1.930 1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 695 6.806 2.302 3.598 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.266 1.557 2.048 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.210 2.920 2.695 1.00 0.00 H new ATOM 620 N TRP A 696 3.800 5.236 0.287 1.00 0.00 N ATOM 621 CA TRP A 696 2.349 4.961 0.092 1.00 0.00 C ATOM 622 C TRP A 696 1.687 6.134 -0.632 1.00 0.00 C ATOM 623 O TRP A 696 1.452 7.176 -0.054 1.00 0.00 O ATOM 624 CB TRP A 696 1.768 4.818 1.500 1.00 0.00 C ATOM 625 CG TRP A 696 1.714 3.376 1.894 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.012 2.904 3.126 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.341 2.215 1.092 1.00 0.00 C ATOM 628 NE1 TRP A 696 1.856 1.531 3.132 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.444 1.059 1.902 1.00 0.00 C ATOM 630 CE3 TRP A 696 0.931 2.051 -0.245 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.152 -0.212 1.404 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.636 0.773 -0.747 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.747 -0.356 0.076 1.00 0.00 C ATOM 0 H TRP A 696 4.019 5.934 0.998 1.00 0.00 H new ATOM 0 HA TRP A 696 2.181 4.068 -0.509 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.379 5.374 2.211 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.767 5.249 1.534 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.322 3.504 3.969 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.025 0.939 3.945 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.843 2.914 -0.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.239 -1.079 2.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.322 0.659 -1.774 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.520 -1.336 -0.317 1.00 0.00 H new ATOM 644 N GLN A 697 1.377 5.976 -1.887 1.00 0.00 N ATOM 645 CA GLN A 697 0.725 7.089 -2.632 1.00 0.00 C ATOM 646 C GLN A 697 -0.782 6.846 -2.704 1.00 0.00 C ATOM 647 O GLN A 697 -1.293 6.333 -3.675 1.00 0.00 O ATOM 648 CB GLN A 697 1.342 7.050 -4.031 1.00 0.00 C ATOM 649 CG GLN A 697 0.493 7.889 -4.985 1.00 0.00 C ATOM 650 CD GLN A 697 1.405 8.635 -5.961 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.066 9.583 -5.588 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.469 8.243 -7.204 1.00 0.00 N ATOM 0 H GLN A 697 1.546 5.128 -2.428 1.00 0.00 H new ATOM 0 HA GLN A 697 0.876 8.056 -2.153 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.362 7.434 -4.001 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.399 6.021 -4.387 1.00 0.00 H new ATOM 0 HG2 GLN A 697 -0.197 7.248 -5.534 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.112 8.599 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.914 7.447 -7.517 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.074 8.733 -7.863 1.00 0.00 H new ATOM 661 N LEU A 698 -1.499 7.200 -1.676 1.00 0.00 N ATOM 662 CA LEU A 698 -2.969 6.975 -1.690 1.00 0.00 C ATOM 663 C LEU A 698 -3.626 7.790 -2.805 1.00 0.00 C ATOM 664 O LEU A 698 -3.082 8.768 -3.281 1.00 0.00 O ATOM 665 CB LEU A 698 -3.456 7.444 -0.319 1.00 0.00 C ATOM 666 CG LEU A 698 -4.985 7.506 -0.314 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.555 6.105 -0.546 1.00 0.00 C ATOM 668 CD2 LEU A 698 -5.466 8.036 1.038 1.00 0.00 C ATOM 0 H LEU A 698 -1.132 7.634 -0.829 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.222 5.931 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -3.107 6.762 0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.041 8.426 -0.090 1.00 0.00 H new ATOM 0 HG LEU A 698 -5.325 8.170 -1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.644 6.150 -0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.211 5.727 -1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.217 5.439 0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -6.555 8.081 1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -5.126 7.371 1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -5.060 9.034 1.203 1.00 0.00 H new ATOM 680 N GLN A 699 -4.795 7.392 -3.227 1.00 0.00 N ATOM 681 CA GLN A 699 -5.493 8.138 -4.312 1.00 0.00 C ATOM 682 C GLN A 699 -6.988 8.250 -4.000 1.00 0.00 C ATOM 683 CB GLN A 699 -5.269 7.304 -5.573 1.00 0.00 C ATOM 684 CG GLN A 699 -5.867 5.910 -5.374 1.00 0.00 C ATOM 685 CD GLN A 699 -6.459 5.415 -6.694 1.00 0.00 C ATOM 686 OE1 GLN A 699 -5.856 4.617 -7.382 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.625 5.860 -7.082 1.00 0.00 N ATOM 0 H GLN A 699 -5.298 6.581 -2.866 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.116 9.154 -4.423 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.732 7.791 -6.431 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.203 7.227 -5.787 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.099 5.219 -5.026 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.639 5.940 -4.606 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -8.133 6.530 -6.505 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -8.027 5.537 -7.962 1.00 0.00 H new TER 696 GLN A 699