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 Single : A 657 GLN : amide:sc= -0.171 K(o=-0.17,f=-2.2!) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 660 THR OG1 : rot -160:sc= 0 USER MOD Single : A 662 TYR OH : rot 130:sc= 0.225 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0132 USER MOD Single : A 666 GLN : amide:sc= -0.253 K(o=-0.25,f=-5.5!) USER MOD Single : A 669 THR OG1 : rot 180:sc= -1.58! USER MOD Single : A 670 TYR OH : rot -114:sc= 1.24 USER MOD Single : A 671 ASN : amide:sc= -0.071 K(o=-0.071,f=-2.5!) USER MOD Single : A 673 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.0337) USER MOD Single : A 674 THR OG1 : rot 180:sc= -0.0325 USER MOD Single : A 675 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc=-0.00918 (180deg=-0.00918) USER MOD Single : A 677 CYS SG : rot 66:sc= -0.7 USER MOD Single : A 679 GLN : amide:sc= -0.476 K(o=-0.48,f=-3.4!) USER MOD Single : A 681 HIS : no HD1:sc= -2.66! C(o=-2.7!,f=-6.2!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -110:sc= 0.668 USER MOD Single : A 690 SER OG : rot -62:sc= -0.184! USER MOD Single : A 691 ASN : amide:sc= -2.21 K(o=-2.2,f=-5.7!) USER MOD Single : A 697 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 699 GLN : amide:sc= -0.271 K(o=-0.27,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -6.955 -7.293 -3.451 1.00 0.00 N ATOM 2 CA ALA A 655 -6.771 -6.053 -2.643 1.00 0.00 C ATOM 3 C ALA A 655 -5.468 -6.131 -1.844 1.00 0.00 C ATOM 4 O ALA A 655 -4.701 -7.062 -1.982 1.00 0.00 O ATOM 5 CB ALA A 655 -7.976 -6.009 -1.702 1.00 0.00 C ATOM 0 HA ALA A 655 -6.708 -5.161 -3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.913 -5.122 -1.072 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -8.894 -5.974 -2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -7.980 -6.900 -1.074 1.00 0.00 H new ATOM 10 N TRP A 656 -5.211 -5.161 -1.011 1.00 0.00 N ATOM 11 CA TRP A 656 -3.955 -5.187 -0.208 1.00 0.00 C ATOM 12 C TRP A 656 -3.985 -6.355 0.781 1.00 0.00 C ATOM 13 O TRP A 656 -5.036 -6.818 1.179 1.00 0.00 O ATOM 14 CB TRP A 656 -3.932 -3.854 0.541 1.00 0.00 C ATOM 15 CG TRP A 656 -2.758 -3.826 1.466 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.501 -3.475 1.113 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.707 -4.158 2.884 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.681 -3.571 2.223 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.379 -3.987 3.340 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.676 -4.586 3.809 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.023 -4.233 4.666 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.322 -4.834 5.146 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.998 -4.658 5.573 1.00 0.00 C ATOM 0 H TRP A 656 -5.814 -4.354 -0.851 1.00 0.00 H new ATOM 0 HA TRP A 656 -3.071 -5.319 -0.832 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.871 -3.027 -0.167 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.856 -3.724 1.104 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.188 -3.169 0.126 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.317 -3.360 2.217 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.698 -4.725 3.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.002 -4.096 4.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.074 -5.162 5.849 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.732 -4.851 6.602 1.00 0.00 H new ATOM 34 N GLN A 657 -2.840 -6.834 1.182 1.00 0.00 N ATOM 35 CA GLN A 657 -2.805 -7.970 2.147 1.00 0.00 C ATOM 36 C GLN A 657 -1.700 -7.748 3.184 1.00 0.00 C ATOM 37 O GLN A 657 -0.767 -7.002 2.962 1.00 0.00 O ATOM 38 CB GLN A 657 -2.508 -9.206 1.298 1.00 0.00 C ATOM 39 CG GLN A 657 -3.824 -9.802 0.791 1.00 0.00 C ATOM 40 CD GLN A 657 -4.412 -10.727 1.859 1.00 0.00 C ATOM 41 OE1 GLN A 657 -3.688 -11.291 2.656 1.00 0.00 O ATOM 42 NE2 GLN A 657 -5.703 -10.907 1.910 1.00 0.00 N ATOM 0 H GLN A 657 -1.928 -6.489 0.884 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.740 -8.073 2.698 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.869 -8.938 0.456 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.965 -9.944 1.888 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.530 -9.005 0.557 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.652 -10.357 -0.131 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -6.311 -10.434 1.241 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -6.105 -11.521 2.619 1.00 0.00 H new ATOM 51 N VAL A 658 -1.803 -8.386 4.318 1.00 0.00 N ATOM 52 CA VAL A 658 -0.764 -8.207 5.374 1.00 0.00 C ATOM 53 C VAL A 658 0.360 -9.233 5.198 1.00 0.00 C ATOM 54 O VAL A 658 0.141 -10.340 4.747 1.00 0.00 O ATOM 55 CB VAL A 658 -1.504 -8.439 6.690 1.00 0.00 C ATOM 56 CG1 VAL A 658 -0.610 -8.028 7.862 1.00 0.00 C ATOM 57 CG2 VAL A 658 -2.783 -7.597 6.707 1.00 0.00 C ATOM 0 H VAL A 658 -2.562 -9.024 4.560 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.297 -7.223 5.333 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.758 -9.495 6.782 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -1.140 -8.194 8.800 1.00 0.00 H new ATOM 0 HG12 VAL A 658 0.302 -8.624 7.850 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -0.355 -6.972 7.772 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -3.314 -7.760 7.645 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.525 -6.542 6.615 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -3.422 -7.889 5.873 1.00 0.00 H new ATOM 67 N ASN A 659 1.564 -8.872 5.551 1.00 0.00 N ATOM 68 CA ASN A 659 2.706 -9.821 5.406 1.00 0.00 C ATOM 69 C ASN A 659 2.908 -10.181 3.931 1.00 0.00 C ATOM 70 O ASN A 659 2.955 -11.339 3.566 1.00 0.00 O ATOM 71 CB ASN A 659 2.299 -11.058 6.208 1.00 0.00 C ATOM 72 CG ASN A 659 3.552 -11.824 6.635 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.920 -12.804 6.018 1.00 0.00 O ATOM 74 ND2 ASN A 659 4.229 -11.415 7.673 1.00 0.00 N ATOM 0 H ASN A 659 1.807 -7.959 5.935 1.00 0.00 H new ATOM 0 HA ASN A 659 3.644 -9.396 5.762 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.724 -10.763 7.085 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.655 -11.699 5.606 1.00 0.00 H new ATOM 0 HD21 ASN A 659 5.067 -11.918 7.966 1.00 0.00 H new ATOM 0 HD22 ASN A 659 3.921 -10.592 8.191 1.00 0.00 H new ATOM 81 N THR A 660 3.023 -9.198 3.081 1.00 0.00 N ATOM 82 CA THR A 660 3.217 -9.490 1.631 1.00 0.00 C ATOM 83 C THR A 660 4.344 -8.628 1.057 1.00 0.00 C ATOM 84 O THR A 660 4.710 -7.614 1.616 1.00 0.00 O ATOM 85 CB THR A 660 1.881 -9.133 0.978 1.00 0.00 C ATOM 86 OG1 THR A 660 0.851 -9.927 1.550 1.00 0.00 O ATOM 87 CG2 THR A 660 1.956 -9.398 -0.526 1.00 0.00 C ATOM 0 H THR A 660 2.991 -8.208 3.326 1.00 0.00 H new ATOM 0 HA THR A 660 3.497 -10.528 1.453 1.00 0.00 H new ATOM 0 HB THR A 660 1.665 -8.078 1.146 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.079 -9.945 0.947 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.003 -9.143 -0.988 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.746 -8.788 -0.964 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.173 -10.452 -0.699 1.00 0.00 H new ATOM 95 N ALA A 661 4.894 -9.022 -0.059 1.00 0.00 N ATOM 96 CA ALA A 661 5.994 -8.224 -0.673 1.00 0.00 C ATOM 97 C ALA A 661 5.453 -7.389 -1.837 1.00 0.00 C ATOM 98 O ALA A 661 4.748 -7.886 -2.693 1.00 0.00 O ATOM 99 CB ALA A 661 7.001 -9.260 -1.175 1.00 0.00 C ATOM 0 H ALA A 661 4.629 -9.862 -0.573 1.00 0.00 H new ATOM 0 HA ALA A 661 6.446 -7.527 0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.844 -8.751 -1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.357 -9.857 -0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.520 -9.911 -1.905 1.00 0.00 H new ATOM 105 N TYR A 662 5.773 -6.124 -1.875 1.00 0.00 N ATOM 106 CA TYR A 662 5.271 -5.260 -2.983 1.00 0.00 C ATOM 107 C TYR A 662 6.437 -4.535 -3.662 1.00 0.00 C ATOM 108 O TYR A 662 7.453 -4.266 -3.052 1.00 0.00 O ATOM 109 CB TYR A 662 4.340 -4.252 -2.311 1.00 0.00 C ATOM 110 CG TYR A 662 3.090 -4.953 -1.838 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.427 -5.850 -2.684 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.594 -4.705 -0.552 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.267 -6.500 -2.244 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.434 -5.353 -0.113 1.00 0.00 C ATOM 115 CZ TYR A 662 0.771 -6.252 -0.958 1.00 0.00 C ATOM 116 OH TYR A 662 -0.374 -6.890 -0.525 1.00 0.00 O ATOM 0 H TYR A 662 6.360 -5.651 -1.188 1.00 0.00 H new ATOM 0 HA TYR A 662 4.762 -5.838 -3.754 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.846 -3.781 -1.468 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.081 -3.458 -3.012 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.810 -6.041 -3.676 1.00 0.00 H new ATOM 0 HD2 TYR A 662 3.107 -4.014 0.101 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.755 -7.192 -2.896 1.00 0.00 H new ATOM 0 HE2 TYR A 662 1.050 -5.160 0.878 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.211 -7.294 0.353 1.00 0.00 H new ATOM 126 N THR A 663 6.296 -4.214 -4.919 1.00 0.00 N ATOM 127 CA THR A 663 7.394 -3.503 -5.636 1.00 0.00 C ATOM 128 C THR A 663 7.035 -2.023 -5.804 1.00 0.00 C ATOM 129 O THR A 663 5.936 -1.605 -5.500 1.00 0.00 O ATOM 130 CB THR A 663 7.494 -4.192 -6.997 1.00 0.00 C ATOM 131 OG1 THR A 663 6.208 -4.229 -7.603 1.00 0.00 O ATOM 132 CG2 THR A 663 8.015 -5.618 -6.811 1.00 0.00 C ATOM 0 H THR A 663 5.468 -4.413 -5.481 1.00 0.00 H new ATOM 0 HA THR A 663 8.339 -3.543 -5.094 1.00 0.00 H new ATOM 0 HB THR A 663 8.181 -3.638 -7.637 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.271 -4.669 -8.476 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.086 -6.109 -7.782 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.001 -5.588 -6.347 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.330 -6.175 -6.172 1.00 0.00 H new ATOM 140 N ALA A 664 7.954 -1.228 -6.280 1.00 0.00 N ATOM 141 CA ALA A 664 7.659 0.224 -6.460 1.00 0.00 C ATOM 142 C ALA A 664 6.674 0.430 -7.615 1.00 0.00 C ATOM 143 O ALA A 664 6.889 -0.035 -8.717 1.00 0.00 O ATOM 144 CB ALA A 664 9.005 0.865 -6.787 1.00 0.00 C ATOM 0 H ALA A 664 8.893 -1.519 -6.551 1.00 0.00 H new ATOM 0 HA ALA A 664 7.202 0.662 -5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.871 1.937 -6.934 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.698 0.695 -5.963 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.408 0.421 -7.698 1.00 0.00 H new ATOM 150 N GLY A 665 5.597 1.130 -7.374 1.00 0.00 N ATOM 151 CA GLY A 665 4.602 1.371 -8.459 1.00 0.00 C ATOM 152 C GLY A 665 3.500 0.313 -8.396 1.00 0.00 C ATOM 153 O GLY A 665 2.887 -0.017 -9.393 1.00 0.00 O ATOM 0 H GLY A 665 5.364 1.545 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.170 2.366 -8.354 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.095 1.338 -9.431 1.00 0.00 H new ATOM 157 N GLN A 666 3.243 -0.223 -7.236 1.00 0.00 N ATOM 158 CA GLN A 666 2.179 -1.263 -7.115 1.00 0.00 C ATOM 159 C GLN A 666 0.827 -0.613 -6.796 1.00 0.00 C ATOM 160 O GLN A 666 0.742 0.569 -6.529 1.00 0.00 O ATOM 161 CB GLN A 666 2.628 -2.157 -5.959 1.00 0.00 C ATOM 162 CG GLN A 666 2.724 -3.604 -6.443 1.00 0.00 C ATOM 163 CD GLN A 666 1.529 -4.400 -5.915 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.488 -3.840 -5.631 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.633 -5.692 -5.770 1.00 0.00 N ATOM 0 H GLN A 666 3.722 0.012 -6.367 1.00 0.00 H new ATOM 0 HA GLN A 666 2.048 -1.824 -8.040 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.595 -1.824 -5.581 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.921 -2.085 -5.133 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.741 -3.634 -7.532 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.655 -4.053 -6.097 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.506 -6.163 -6.008 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.842 -6.231 -5.419 1.00 0.00 H new ATOM 174 N LEU A 667 -0.227 -1.383 -6.816 1.00 0.00 N ATOM 175 CA LEU A 667 -1.574 -0.819 -6.507 1.00 0.00 C ATOM 176 C LEU A 667 -2.297 -1.722 -5.505 1.00 0.00 C ATOM 177 O LEU A 667 -2.591 -2.867 -5.787 1.00 0.00 O ATOM 178 CB LEU A 667 -2.319 -0.800 -7.842 1.00 0.00 C ATOM 179 CG LEU A 667 -2.039 0.517 -8.567 1.00 0.00 C ATOM 180 CD1 LEU A 667 -1.970 0.265 -10.074 1.00 0.00 C ATOM 181 CD2 LEU A 667 -3.164 1.511 -8.268 1.00 0.00 C ATOM 0 H LEU A 667 -0.214 -2.380 -7.033 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.514 0.175 -6.064 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -2.002 -1.641 -8.459 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.390 -0.914 -7.674 1.00 0.00 H new ATOM 0 HG LEU A 667 -1.089 0.927 -8.223 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -1.770 1.204 -10.591 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -1.171 -0.444 -10.288 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -2.920 -0.144 -10.418 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -2.966 2.451 -8.784 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.113 1.101 -8.613 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.215 1.691 -7.194 1.00 0.00 H new ATOM 193 N VAL A 668 -2.583 -1.223 -4.334 1.00 0.00 N ATOM 194 CA VAL A 668 -3.282 -2.065 -3.319 1.00 0.00 C ATOM 195 C VAL A 668 -4.581 -1.389 -2.868 1.00 0.00 C ATOM 196 O VAL A 668 -4.792 -0.216 -3.094 1.00 0.00 O ATOM 197 CB VAL A 668 -2.298 -2.182 -2.148 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.883 -2.406 -2.684 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.329 -0.896 -1.316 1.00 0.00 C ATOM 0 H VAL A 668 -2.364 -0.272 -4.036 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.558 -3.042 -3.716 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.587 -3.026 -1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.187 -2.489 -1.850 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.857 -3.324 -3.270 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.595 -1.565 -3.315 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.629 -0.983 -0.485 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.045 -0.050 -1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.335 -0.738 -0.927 1.00 0.00 H new ATOM 209 N THR A 669 -5.450 -2.122 -2.226 1.00 0.00 N ATOM 210 CA THR A 669 -6.729 -1.517 -1.756 1.00 0.00 C ATOM 211 C THR A 669 -7.093 -2.064 -0.372 1.00 0.00 C ATOM 212 O THR A 669 -7.229 -3.256 -0.185 1.00 0.00 O ATOM 213 CB THR A 669 -7.773 -1.939 -2.792 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.339 -3.124 -3.444 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.956 -0.824 -3.822 1.00 0.00 C ATOM 0 H THR A 669 -5.330 -3.111 -2.007 1.00 0.00 H new ATOM 0 HA THR A 669 -6.664 -0.433 -1.663 1.00 0.00 H new ATOM 0 HB THR A 669 -8.724 -2.126 -2.293 1.00 0.00 H new ATOM 0 HG1 THR A 669 -8.008 -3.396 -4.107 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.700 -1.128 -4.558 1.00 0.00 H new ATOM 0 HG22 THR A 669 -8.291 0.084 -3.320 1.00 0.00 H new ATOM 0 HG23 THR A 669 -7.007 -0.632 -4.323 1.00 0.00 H new ATOM 223 N TYR A 670 -7.257 -1.205 0.598 1.00 0.00 N ATOM 224 CA TYR A 670 -7.616 -1.691 1.962 1.00 0.00 C ATOM 225 C TYR A 670 -9.139 -1.706 2.130 1.00 0.00 C ATOM 226 O TYR A 670 -9.703 -0.872 2.811 1.00 0.00 O ATOM 227 CB TYR A 670 -6.983 -0.694 2.934 1.00 0.00 C ATOM 228 CG TYR A 670 -5.487 -0.673 2.743 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.931 0.054 1.686 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.656 -1.376 3.624 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.543 0.080 1.507 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.267 -1.349 3.445 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.711 -0.622 2.387 1.00 0.00 C ATOM 234 OH TYR A 670 -1.341 -0.595 2.213 1.00 0.00 O ATOM 0 H TYR A 670 -7.159 -0.194 0.506 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.260 -2.706 2.139 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.394 0.302 2.767 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.224 -0.970 3.961 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.573 0.596 1.007 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.085 -1.938 4.440 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -3.114 0.642 0.690 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -2.625 -1.890 4.124 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.023 -1.492 1.979 1.00 0.00 H new ATOM 244 N ASN A 671 -9.800 -2.651 1.514 1.00 0.00 N ATOM 245 CA ASN A 671 -11.288 -2.738 1.633 1.00 0.00 C ATOM 246 C ASN A 671 -11.918 -1.340 1.669 1.00 0.00 C ATOM 247 O ASN A 671 -12.234 -0.819 2.719 1.00 0.00 O ATOM 248 CB ASN A 671 -11.534 -3.468 2.953 1.00 0.00 C ATOM 249 CG ASN A 671 -11.069 -4.920 2.829 1.00 0.00 C ATOM 250 OD1 ASN A 671 -10.568 -5.323 1.797 1.00 0.00 O ATOM 251 ND2 ASN A 671 -11.213 -5.728 3.843 1.00 0.00 N ATOM 0 H ASN A 671 -9.372 -3.370 0.931 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.733 -3.256 0.783 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -10.997 -2.971 3.761 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.594 -3.435 3.207 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -10.905 -6.698 3.770 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -11.633 -5.390 4.709 1.00 0.00 H new ATOM 258 N GLY A 672 -12.107 -0.733 0.531 1.00 0.00 N ATOM 259 CA GLY A 672 -12.721 0.625 0.507 1.00 0.00 C ATOM 260 C GLY A 672 -11.658 1.668 0.163 1.00 0.00 C ATOM 261 O GLY A 672 -11.935 2.653 -0.494 1.00 0.00 O ATOM 0 H GLY A 672 -11.864 -1.117 -0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -13.526 0.657 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.165 0.851 1.477 1.00 0.00 H new ATOM 265 N LYS A 673 -10.445 1.469 0.601 1.00 0.00 N ATOM 266 CA LYS A 673 -9.375 2.464 0.294 1.00 0.00 C ATOM 267 C LYS A 673 -8.466 1.948 -0.825 1.00 0.00 C ATOM 268 O LYS A 673 -8.411 0.766 -1.101 1.00 0.00 O ATOM 269 CB LYS A 673 -8.583 2.619 1.592 1.00 0.00 C ATOM 270 CG LYS A 673 -9.545 2.807 2.768 1.00 0.00 C ATOM 271 CD LYS A 673 -9.402 4.226 3.323 1.00 0.00 C ATOM 272 CE LYS A 673 -9.955 4.276 4.749 1.00 0.00 C ATOM 273 NZ LYS A 673 -11.435 4.280 4.587 1.00 0.00 N ATOM 0 H LYS A 673 -10.148 0.666 1.155 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.790 3.412 -0.047 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -7.961 1.739 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.912 3.475 1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.571 2.634 2.443 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -9.330 2.077 3.548 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -8.354 4.526 3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -9.939 4.932 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -9.624 3.416 5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -9.613 5.168 5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -11.826 5.154 4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -11.674 4.231 3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -11.840 3.458 5.078 1.00 0.00 H new ATOM 287 N THR A 674 -7.750 2.831 -1.468 1.00 0.00 N ATOM 288 CA THR A 674 -6.840 2.401 -2.568 1.00 0.00 C ATOM 289 C THR A 674 -5.510 3.157 -2.469 1.00 0.00 C ATOM 290 O THR A 674 -5.479 4.372 -2.437 1.00 0.00 O ATOM 291 CB THR A 674 -7.574 2.776 -3.857 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.971 2.593 -3.675 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.085 1.889 -5.003 1.00 0.00 C ATOM 0 H THR A 674 -7.756 3.833 -1.278 1.00 0.00 H new ATOM 0 HA THR A 674 -6.609 1.337 -2.526 1.00 0.00 H new ATOM 0 HB THR A 674 -7.373 3.820 -4.099 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.443 2.834 -4.499 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.609 2.158 -5.920 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.013 2.032 -5.142 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.284 0.844 -4.765 1.00 0.00 H new ATOM 301 N TYR A 675 -4.412 2.453 -2.420 1.00 0.00 N ATOM 302 CA TYR A 675 -3.093 3.143 -2.321 1.00 0.00 C ATOM 303 C TYR A 675 -2.190 2.743 -3.487 1.00 0.00 C ATOM 304 O TYR A 675 -2.573 1.980 -4.352 1.00 0.00 O ATOM 305 CB TYR A 675 -2.491 2.675 -0.998 1.00 0.00 C ATOM 306 CG TYR A 675 -3.283 3.254 0.147 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.529 2.711 0.475 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.771 4.329 0.883 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.266 3.242 1.539 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.507 4.860 1.948 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.754 4.315 2.277 1.00 0.00 C ATOM 312 OH TYR A 675 -5.481 4.838 3.328 1.00 0.00 O ATOM 0 H TYR A 675 -4.370 1.434 -2.444 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.199 4.227 -2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -2.500 1.586 -0.947 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.449 2.988 -0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -4.923 1.881 -0.093 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.809 4.748 0.629 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.230 2.824 1.791 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -3.113 5.690 2.516 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.982 5.577 3.735 1.00 0.00 H new ATOM 322 N LYS A 676 -0.992 3.259 -3.519 1.00 0.00 N ATOM 323 CA LYS A 676 -0.061 2.917 -4.630 1.00 0.00 C ATOM 324 C LYS A 676 1.364 2.741 -4.097 1.00 0.00 C ATOM 325 O LYS A 676 1.991 3.683 -3.653 1.00 0.00 O ATOM 326 CB LYS A 676 -0.136 4.113 -5.578 1.00 0.00 C ATOM 327 CG LYS A 676 -0.964 3.738 -6.807 1.00 0.00 C ATOM 328 CD LYS A 676 -2.216 4.615 -6.863 1.00 0.00 C ATOM 329 CE LYS A 676 -2.672 4.762 -8.316 1.00 0.00 C ATOM 330 NZ LYS A 676 -4.160 4.756 -8.254 1.00 0.00 N ATOM 0 H LYS A 676 -0.618 3.903 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.328 1.982 -5.123 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.586 4.966 -5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.867 4.415 -5.880 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.372 3.872 -7.713 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.245 2.686 -6.762 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.011 4.171 -6.264 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.005 5.595 -6.436 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.299 5.687 -8.755 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -2.299 3.944 -8.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -4.548 4.853 -9.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -4.486 3.861 -7.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -4.486 5.550 -7.667 1.00 0.00 H new ATOM 344 N CYS A 677 1.885 1.546 -4.145 1.00 0.00 N ATOM 345 CA CYS A 677 3.273 1.320 -3.648 1.00 0.00 C ATOM 346 C CYS A 677 4.260 2.160 -4.464 1.00 0.00 C ATOM 347 O CYS A 677 4.204 2.192 -5.678 1.00 0.00 O ATOM 348 CB CYS A 677 3.534 -0.171 -3.855 1.00 0.00 C ATOM 349 SG CYS A 677 4.157 -0.893 -2.317 1.00 0.00 S ATOM 0 H CYS A 677 1.412 0.718 -4.506 1.00 0.00 H new ATOM 0 HA CYS A 677 3.393 1.608 -2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.616 -0.673 -4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.258 -0.317 -4.657 1.00 0.00 H new ATOM 0 HG CYS A 677 3.225 -0.856 -1.411 1.00 0.00 H new ATOM 355 N LEU A 678 5.157 2.846 -3.808 1.00 0.00 N ATOM 356 CA LEU A 678 6.140 3.688 -4.549 1.00 0.00 C ATOM 357 C LEU A 678 7.543 3.085 -4.448 1.00 0.00 C ATOM 358 O LEU A 678 8.421 3.403 -5.224 1.00 0.00 O ATOM 359 CB LEU A 678 6.094 5.049 -3.855 1.00 0.00 C ATOM 360 CG LEU A 678 6.267 6.159 -4.893 1.00 0.00 C ATOM 361 CD1 LEU A 678 6.247 7.519 -4.193 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.604 5.979 -5.615 1.00 0.00 C ATOM 0 H LEU A 678 5.252 2.860 -2.792 1.00 0.00 H new ATOM 0 HA LEU A 678 5.902 3.759 -5.610 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.145 5.170 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.882 5.113 -3.104 1.00 0.00 H new ATOM 0 HG LEU A 678 5.453 6.109 -5.616 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.370 8.311 -4.932 1.00 0.00 H new ATOM 0 HD12 LEU A 678 5.295 7.649 -3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 678 7.061 7.568 -3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.727 6.770 -6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.418 6.029 -4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.621 5.010 -6.114 1.00 0.00 H new ATOM 374 N GLN A 679 7.762 2.221 -3.496 1.00 0.00 N ATOM 375 CA GLN A 679 9.112 1.608 -3.348 1.00 0.00 C ATOM 376 C GLN A 679 8.990 0.148 -2.891 1.00 0.00 C ATOM 377 O GLN A 679 8.056 -0.205 -2.197 1.00 0.00 O ATOM 378 CB GLN A 679 9.813 2.449 -2.282 1.00 0.00 C ATOM 379 CG GLN A 679 11.134 2.983 -2.838 1.00 0.00 C ATOM 380 CD GLN A 679 11.287 4.458 -2.463 1.00 0.00 C ATOM 381 OE1 GLN A 679 10.458 5.008 -1.765 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.318 5.128 -2.900 1.00 0.00 N ATOM 0 H GLN A 679 7.067 1.913 -2.816 1.00 0.00 H new ATOM 0 HA GLN A 679 9.664 1.597 -4.288 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.173 3.277 -1.979 1.00 0.00 H new ATOM 0 HB3 GLN A 679 9.998 1.847 -1.392 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.968 2.407 -2.438 1.00 0.00 H new ATOM 0 HG3 GLN A 679 11.158 2.868 -3.922 1.00 0.00 H new ATOM 0 HE21 GLN A 679 13.014 4.667 -3.486 1.00 0.00 H new ATOM 0 HE22 GLN A 679 12.427 6.112 -2.656 1.00 0.00 H new ATOM 391 N PRO A 680 9.945 -0.657 -3.291 1.00 0.00 N ATOM 392 CA PRO A 680 9.950 -2.092 -2.915 1.00 0.00 C ATOM 393 C PRO A 680 9.948 -2.251 -1.392 1.00 0.00 C ATOM 394 O PRO A 680 10.946 -2.031 -0.733 1.00 0.00 O ATOM 395 CB PRO A 680 11.266 -2.592 -3.519 1.00 0.00 C ATOM 396 CG PRO A 680 11.964 -1.416 -4.230 1.00 0.00 C ATOM 397 CD PRO A 680 11.063 -0.179 -4.137 1.00 0.00 C ATOM 0 HA PRO A 680 9.077 -2.641 -3.269 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.910 -2.997 -2.738 1.00 0.00 H new ATOM 0 HB3 PRO A 680 11.074 -3.400 -4.225 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.930 -1.215 -3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 680 12.156 -1.666 -5.273 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.581 0.667 -3.685 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.718 0.146 -5.119 1.00 0.00 H new ATOM 405 N HIS A 681 8.834 -2.630 -0.827 1.00 0.00 N ATOM 406 CA HIS A 681 8.769 -2.800 0.654 1.00 0.00 C ATOM 407 C HIS A 681 7.820 -3.948 1.015 1.00 0.00 C ATOM 408 O HIS A 681 7.081 -4.439 0.186 1.00 0.00 O ATOM 409 CB HIS A 681 8.233 -1.469 1.179 1.00 0.00 C ATOM 410 CG HIS A 681 9.388 -0.558 1.492 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.178 -0.002 0.498 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.908 -0.108 2.680 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.123 0.741 1.100 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.005 0.713 2.430 1.00 0.00 N ATOM 0 H HIS A 681 7.967 -2.829 -1.326 1.00 0.00 H new ATOM 0 HA HIS A 681 9.739 -3.047 1.087 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.582 -1.008 0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 681 7.631 -1.633 2.073 1.00 0.00 H new ATOM 0 HD2 HIS A 681 9.525 -0.353 3.660 1.00 0.00 H new ATOM 0 HE1 HIS A 681 11.886 1.294 0.572 1.00 0.00 H new ATOM 0 HE2 HIS A 681 11.592 1.190 3.115 1.00 0.00 H new ATOM 422 N THR A 682 7.840 -4.382 2.247 1.00 0.00 N ATOM 423 CA THR A 682 6.943 -5.500 2.659 1.00 0.00 C ATOM 424 C THR A 682 5.788 -4.970 3.515 1.00 0.00 C ATOM 425 O THR A 682 5.993 -4.288 4.501 1.00 0.00 O ATOM 426 CB THR A 682 7.831 -6.438 3.479 1.00 0.00 C ATOM 427 OG1 THR A 682 8.830 -6.998 2.638 1.00 0.00 O ATOM 428 CG2 THR A 682 6.979 -7.558 4.079 1.00 0.00 C ATOM 0 H THR A 682 8.438 -4.011 2.985 1.00 0.00 H new ATOM 0 HA THR A 682 6.495 -6.005 1.803 1.00 0.00 H new ATOM 0 HB THR A 682 8.306 -5.877 4.284 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.401 -7.598 3.162 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.614 -8.225 4.663 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.214 -7.127 4.725 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.501 -8.121 3.277 1.00 0.00 H new ATOM 436 N SER A 683 4.576 -5.283 3.148 1.00 0.00 N ATOM 437 CA SER A 683 3.408 -4.804 3.942 1.00 0.00 C ATOM 438 C SER A 683 3.231 -5.675 5.190 1.00 0.00 C ATOM 439 O SER A 683 3.482 -6.863 5.167 1.00 0.00 O ATOM 440 CB SER A 683 2.209 -4.953 3.007 1.00 0.00 C ATOM 441 OG SER A 683 2.163 -6.283 2.507 1.00 0.00 O ATOM 0 H SER A 683 4.343 -5.850 2.333 1.00 0.00 H new ATOM 0 HA SER A 683 3.530 -3.777 4.285 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.287 -4.721 3.540 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.287 -4.245 2.182 1.00 0.00 H new ATOM 0 HG SER A 683 2.390 -6.282 1.554 1.00 0.00 H new ATOM 447 N LEU A 684 2.803 -5.094 6.278 1.00 0.00 N ATOM 448 CA LEU A 684 2.618 -5.897 7.524 1.00 0.00 C ATOM 449 C LEU A 684 1.430 -5.371 8.338 1.00 0.00 C ATOM 450 O LEU A 684 0.868 -4.335 8.043 1.00 0.00 O ATOM 451 CB LEU A 684 3.933 -5.738 8.298 1.00 0.00 C ATOM 452 CG LEU A 684 3.929 -4.428 9.092 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.274 -4.259 9.800 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.708 -3.252 8.138 1.00 0.00 C ATOM 0 H LEU A 684 2.574 -4.103 6.360 1.00 0.00 H new ATOM 0 HA LEU A 684 2.399 -6.943 7.310 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.068 -6.581 8.976 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.774 -5.748 7.605 1.00 0.00 H new ATOM 0 HG LEU A 684 3.127 -4.454 9.830 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.273 -3.327 10.366 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.435 -5.096 10.480 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.074 -4.233 9.060 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.705 -2.320 8.704 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.510 -3.226 7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.751 -3.371 7.630 1.00 0.00 H new ATOM 466 N ALA A 685 1.047 -6.083 9.365 1.00 0.00 N ATOM 467 CA ALA A 685 -0.101 -5.634 10.204 1.00 0.00 C ATOM 468 C ALA A 685 0.228 -4.300 10.876 1.00 0.00 C ATOM 469 O ALA A 685 0.516 -4.242 12.056 1.00 0.00 O ATOM 470 CB ALA A 685 -0.280 -6.734 11.250 1.00 0.00 C ATOM 0 H ALA A 685 1.481 -6.958 9.659 1.00 0.00 H new ATOM 0 HA ALA A 685 -1.007 -5.479 9.618 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -1.109 -6.478 11.909 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.492 -7.680 10.751 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.634 -6.830 11.837 1.00 0.00 H new ATOM 476 N GLY A 686 0.190 -3.228 10.135 1.00 0.00 N ATOM 477 CA GLY A 686 0.501 -1.897 10.730 1.00 0.00 C ATOM 478 C GLY A 686 0.537 -0.845 9.621 1.00 0.00 C ATOM 479 O GLY A 686 0.189 0.301 9.825 1.00 0.00 O ATOM 0 H GLY A 686 -0.043 -3.215 9.142 1.00 0.00 H new ATOM 0 HA2 GLY A 686 -0.251 -1.633 11.473 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.461 -1.931 11.246 1.00 0.00 H new ATOM 483 N TRP A 687 0.951 -1.229 8.445 1.00 0.00 N ATOM 484 CA TRP A 687 1.007 -0.253 7.320 1.00 0.00 C ATOM 485 C TRP A 687 -0.331 -0.237 6.577 1.00 0.00 C ATOM 486 O TRP A 687 -0.380 -0.132 5.368 1.00 0.00 O ATOM 487 CB TRP A 687 2.126 -0.761 6.408 1.00 0.00 C ATOM 488 CG TRP A 687 3.446 -0.269 6.910 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.623 0.493 8.014 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.773 -0.488 6.348 1.00 0.00 C ATOM 491 NE1 TRP A 687 4.972 0.754 8.166 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.723 0.172 7.163 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.239 -1.187 5.221 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.087 0.139 6.872 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.611 -1.224 4.924 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.533 -0.562 5.747 1.00 0.00 C ATOM 0 H TRP A 687 1.253 -2.176 8.214 1.00 0.00 H new ATOM 0 HA TRP A 687 1.195 0.765 7.661 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.120 -1.851 6.380 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.962 -0.415 5.387 1.00 0.00 H new ATOM 0 HD1 TRP A 687 2.838 0.841 8.670 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.365 1.309 8.926 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.537 -1.699 4.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.793 0.650 7.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.958 -1.766 4.056 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.587 -0.593 5.512 1.00 0.00 H new ATOM 507 N GLU A 688 -1.415 -0.345 7.295 1.00 0.00 N ATOM 508 CA GLU A 688 -2.755 -0.339 6.630 1.00 0.00 C ATOM 509 C GLU A 688 -3.276 1.097 6.472 1.00 0.00 C ATOM 510 O GLU A 688 -3.730 1.465 5.408 1.00 0.00 O ATOM 511 CB GLU A 688 -3.700 -1.161 7.525 1.00 0.00 C ATOM 512 CG GLU A 688 -2.909 -2.174 8.363 1.00 0.00 C ATOM 513 CD GLU A 688 -3.866 -3.222 8.932 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.426 -2.972 9.986 1.00 0.00 O ATOM 515 OE2 GLU A 688 -4.024 -4.255 8.303 1.00 0.00 O ATOM 0 H GLU A 688 -1.434 -0.437 8.311 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.693 -0.769 5.630 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.258 -0.494 8.183 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.430 -1.684 6.908 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.149 -2.656 7.748 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.388 -1.664 9.173 1.00 0.00 H new ATOM 522 N PRO A 689 -3.200 1.874 7.531 1.00 0.00 N ATOM 523 CA PRO A 689 -3.677 3.276 7.475 1.00 0.00 C ATOM 524 C PRO A 689 -2.752 4.122 6.593 1.00 0.00 C ATOM 525 O PRO A 689 -2.994 5.291 6.368 1.00 0.00 O ATOM 526 CB PRO A 689 -3.589 3.720 8.939 1.00 0.00 C ATOM 527 CG PRO A 689 -3.054 2.543 9.778 1.00 0.00 C ATOM 528 CD PRO A 689 -2.650 1.411 8.826 1.00 0.00 C ATOM 0 HA PRO A 689 -4.675 3.382 7.051 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.930 4.583 9.034 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.570 4.027 9.301 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -2.198 2.861 10.374 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.817 2.197 10.475 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.569 1.281 8.785 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -3.075 0.454 9.129 1.00 0.00 H new ATOM 536 N SER A 690 -1.689 3.541 6.100 1.00 0.00 N ATOM 537 CA SER A 690 -0.744 4.312 5.241 1.00 0.00 C ATOM 538 C SER A 690 -0.096 5.435 6.063 1.00 0.00 C ATOM 539 O SER A 690 -0.175 6.598 5.723 1.00 0.00 O ATOM 540 CB SER A 690 -1.605 4.879 4.109 1.00 0.00 C ATOM 541 OG SER A 690 -2.047 6.186 4.449 1.00 0.00 O ATOM 0 H SER A 690 -1.435 2.565 6.256 1.00 0.00 H new ATOM 0 HA SER A 690 0.068 3.698 4.851 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.031 4.909 3.183 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.462 4.230 3.932 1.00 0.00 H new ATOM 0 HG SER A 690 -2.602 6.144 5.255 1.00 0.00 H new ATOM 547 N ASN A 691 0.536 5.088 7.153 1.00 0.00 N ATOM 548 CA ASN A 691 1.179 6.131 8.010 1.00 0.00 C ATOM 549 C ASN A 691 2.553 6.521 7.456 1.00 0.00 C ATOM 550 O ASN A 691 3.338 7.161 8.127 1.00 0.00 O ATOM 551 CB ASN A 691 1.335 5.491 9.395 1.00 0.00 C ATOM 552 CG ASN A 691 0.155 4.560 9.689 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.937 5.013 9.969 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.331 3.268 9.635 1.00 0.00 N ATOM 0 H ASN A 691 0.636 4.130 7.488 1.00 0.00 H new ATOM 0 HA ASN A 691 0.578 7.040 8.044 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.269 4.931 9.441 1.00 0.00 H new ATOM 0 HB3 ASN A 691 1.392 6.268 10.157 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.448 2.639 9.828 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.248 2.888 9.400 1.00 0.00 H new ATOM 561 N VAL A 692 2.856 6.146 6.243 1.00 0.00 N ATOM 562 CA VAL A 692 4.187 6.506 5.669 1.00 0.00 C ATOM 563 C VAL A 692 4.047 6.903 4.192 1.00 0.00 C ATOM 564 O VAL A 692 4.265 6.093 3.311 1.00 0.00 O ATOM 565 CB VAL A 692 5.035 5.241 5.809 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.325 4.981 7.289 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.274 4.050 5.225 1.00 0.00 C ATOM 0 H VAL A 692 2.245 5.609 5.627 1.00 0.00 H new ATOM 0 HA VAL A 692 4.637 7.357 6.180 1.00 0.00 H new ATOM 0 HB VAL A 692 5.974 5.373 5.272 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.929 4.079 7.388 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.867 5.829 7.708 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.386 4.849 7.826 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.878 3.148 5.325 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.335 3.919 5.763 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.066 4.233 4.171 1.00 0.00 H new ATOM 577 N PRO A 693 3.690 8.143 3.966 1.00 0.00 N ATOM 578 CA PRO A 693 3.523 8.649 2.583 1.00 0.00 C ATOM 579 C PRO A 693 4.844 8.552 1.817 1.00 0.00 C ATOM 580 O PRO A 693 4.889 8.698 0.611 1.00 0.00 O ATOM 581 CB PRO A 693 3.122 10.111 2.805 1.00 0.00 C ATOM 582 CG PRO A 693 3.073 10.387 4.320 1.00 0.00 C ATOM 583 CD PRO A 693 3.441 9.100 5.070 1.00 0.00 C ATOM 0 HA PRO A 693 2.796 8.089 1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.838 10.776 2.323 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.150 10.309 2.354 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.766 11.187 4.580 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.077 10.721 4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.323 9.234 5.697 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.634 8.766 5.722 1.00 0.00 H new ATOM 591 N ALA A 694 5.921 8.308 2.511 1.00 0.00 N ATOM 592 CA ALA A 694 7.242 8.203 1.830 1.00 0.00 C ATOM 593 C ALA A 694 7.213 7.095 0.774 1.00 0.00 C ATOM 594 O ALA A 694 7.770 7.232 -0.296 1.00 0.00 O ATOM 595 CB ALA A 694 8.229 7.855 2.945 1.00 0.00 C ATOM 0 H ALA A 694 5.943 8.177 3.522 1.00 0.00 H new ATOM 0 HA ALA A 694 7.514 9.123 1.312 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.231 7.759 2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.223 8.645 3.696 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.937 6.912 3.408 1.00 0.00 H new ATOM 601 N LEU A 695 6.570 5.997 1.067 1.00 0.00 N ATOM 602 CA LEU A 695 6.514 4.883 0.076 1.00 0.00 C ATOM 603 C LEU A 695 5.055 4.522 -0.234 1.00 0.00 C ATOM 604 O LEU A 695 4.768 3.801 -1.169 1.00 0.00 O ATOM 605 CB LEU A 695 7.296 3.726 0.738 1.00 0.00 C ATOM 606 CG LEU A 695 6.376 2.635 1.317 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.298 3.248 2.212 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.718 1.852 0.178 1.00 0.00 C ATOM 0 H LEU A 695 6.083 5.823 1.946 1.00 0.00 H new ATOM 0 HA LEU A 695 6.955 5.140 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.964 3.278 0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.922 4.127 1.535 1.00 0.00 H new ATOM 0 HG LEU A 695 6.983 1.960 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.661 2.457 2.609 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.770 3.782 3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.693 3.943 1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.068 1.082 0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.128 2.531 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.489 1.385 -0.435 1.00 0.00 H new ATOM 620 N TRP A 696 4.133 5.031 0.535 1.00 0.00 N ATOM 621 CA TRP A 696 2.696 4.727 0.279 1.00 0.00 C ATOM 622 C TRP A 696 2.012 5.928 -0.381 1.00 0.00 C ATOM 623 O TRP A 696 1.775 6.941 0.245 1.00 0.00 O ATOM 624 CB TRP A 696 2.088 4.465 1.659 1.00 0.00 C ATOM 625 CG TRP A 696 2.033 2.992 1.919 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.317 2.407 3.106 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.675 1.910 1.006 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.161 1.039 2.982 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.767 0.684 1.708 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.285 1.872 -0.346 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.483 -0.536 1.090 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.999 0.646 -0.970 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.098 -0.554 -0.253 1.00 0.00 C ATOM 0 H TRP A 696 4.312 5.645 1.330 1.00 0.00 H new ATOM 0 HA TRP A 696 2.571 3.876 -0.390 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.684 4.957 2.428 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.086 4.890 1.711 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.617 2.925 4.005 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.318 0.374 3.739 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.205 2.791 -0.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.560 -1.459 1.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.701 0.628 -2.008 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.877 -1.493 -0.739 1.00 0.00 H new ATOM 644 N GLN A 697 1.692 5.823 -1.641 1.00 0.00 N ATOM 645 CA GLN A 697 1.021 6.958 -2.335 1.00 0.00 C ATOM 646 C GLN A 697 -0.485 6.696 -2.422 1.00 0.00 C ATOM 647 O GLN A 697 -0.958 6.044 -3.330 1.00 0.00 O ATOM 648 CB GLN A 697 1.642 6.994 -3.731 1.00 0.00 C ATOM 649 CG GLN A 697 0.864 7.976 -4.610 1.00 0.00 C ATOM 650 CD GLN A 697 1.333 7.867 -6.065 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.257 7.001 -6.390 1.00 0.00 O flip ATOM 652 NE2 GLN A 697 0.850 8.582 -6.921 1.00 0.00 N flip ATOM 0 H GLN A 697 1.866 5.001 -2.220 1.00 0.00 H new ATOM 0 HA GLN A 697 1.153 7.904 -1.810 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.688 7.295 -3.668 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.623 5.999 -4.175 1.00 0.00 H new ATOM 0 HG2 GLN A 697 -0.204 7.765 -4.547 1.00 0.00 H new ATOM 0 HG3 GLN A 697 1.010 8.994 -4.248 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.129 9.259 -6.673 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.166 8.505 -7.888 1.00 0.00 H new ATOM 661 N LEU A 698 -1.240 7.191 -1.482 1.00 0.00 N ATOM 662 CA LEU A 698 -2.712 6.956 -1.515 1.00 0.00 C ATOM 663 C LEU A 698 -3.354 7.748 -2.657 1.00 0.00 C ATOM 664 O LEU A 698 -2.844 8.762 -3.089 1.00 0.00 O ATOM 665 CB LEU A 698 -3.219 7.447 -0.159 1.00 0.00 C ATOM 666 CG LEU A 698 -4.743 7.583 -0.199 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.379 6.192 -0.236 1.00 0.00 C ATOM 668 CD2 LEU A 698 -5.219 8.326 1.050 1.00 0.00 C ATOM 0 H LEU A 698 -0.904 7.746 -0.695 1.00 0.00 H new ATOM 0 HA LEU A 698 -2.960 5.909 -1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -2.927 6.748 0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.764 8.407 0.085 1.00 0.00 H new ATOM 0 HG LEU A 698 -5.035 8.140 -1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.464 6.289 -0.264 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.039 5.660 -1.124 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.088 5.635 0.654 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -6.304 8.424 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.927 7.767 1.939 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -4.766 9.317 1.079 1.00 0.00 H new ATOM 680 N GLN A 699 -4.473 7.288 -3.148 1.00 0.00 N ATOM 681 CA GLN A 699 -5.152 8.008 -4.263 1.00 0.00 C ATOM 682 C GLN A 699 -6.492 8.575 -3.790 1.00 0.00 C ATOM 683 CB GLN A 699 -5.372 6.946 -5.342 1.00 0.00 C ATOM 684 CG GLN A 699 -6.417 5.937 -4.862 1.00 0.00 C ATOM 685 CD GLN A 699 -7.629 5.974 -5.793 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.321 6.970 -5.868 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.919 4.922 -6.510 1.00 0.00 N ATOM 0 H GLN A 699 -4.946 6.444 -2.825 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.564 8.849 -4.630 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.704 7.416 -6.267 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.434 6.437 -5.562 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.989 4.935 -4.845 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.722 6.171 -3.842 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -7.338 4.086 -6.447 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -8.726 4.936 -7.133 1.00 0.00 H new TER 696 GLN A 699