USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 657 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.6) USER MOD Single : A 659 ASN : amide:sc= -0.203 K(o=-0.2,f=-2.3!) USER MOD Single : A 660 THR OG1 : rot -140:sc= 0 USER MOD Single : A 662 TYR OH : rot 50:sc= -0.393 USER MOD Single : A 663 THR OG1 : rot 120:sc= -0.151 USER MOD Single : A 666 GLN : amide:sc= -0.261 K(o=-0.26,f=-4.4!) USER MOD Single : A 669 THR OG1 : rot 42:sc= 0.0315 USER MOD Single : A 674 THR OG1 : rot 28:sc= 0.373 USER MOD Single : A 675 TYR OH : rot 120:sc= -0.454 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot 62:sc= 1.8 USER MOD Single : A 679 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 681 HIS : no HE2:sc= -9.23! C(o=-9.2!,f=-9.5!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 126:sc= 0.746 USER MOD Single : A 690 SER OG : rot -56:sc= -0.0503 USER MOD Single : A 691 ASN :FLIP amide:sc= -0.702 F(o=-2.8,f=-0.7) USER MOD Single : A 697 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 699 GLN : amide:sc= -0.0163 K(o=-0.016,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -4.994 -5.212 -1.084 1.00 0.00 N ATOM 11 CA TRP A 656 -3.789 -5.158 -0.209 1.00 0.00 C ATOM 12 C TRP A 656 -3.888 -6.230 0.879 1.00 0.00 C ATOM 13 O TRP A 656 -4.954 -6.512 1.389 1.00 0.00 O ATOM 14 CB TRP A 656 -3.801 -3.764 0.416 1.00 0.00 C ATOM 15 CG TRP A 656 -2.657 -3.643 1.371 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.401 -3.269 1.036 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.639 -3.895 2.807 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.614 -3.274 2.174 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.331 -3.653 3.291 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.621 -4.305 3.727 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.009 -3.813 4.639 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.301 -4.467 5.085 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.997 -4.221 5.539 1.00 0.00 C ATOM 0 HA TRP A 656 -2.870 -5.341 -0.765 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.724 -3.003 -0.361 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.744 -3.594 0.936 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.067 -3.009 0.042 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.376 -3.028 2.186 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.628 -4.497 3.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.004 -3.623 4.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.063 -4.782 5.783 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.756 -4.347 6.584 1.00 0.00 H new ATOM 34 N GLN A 657 -2.788 -6.834 1.237 1.00 0.00 N ATOM 35 CA GLN A 657 -2.829 -7.889 2.290 1.00 0.00 C ATOM 36 C GLN A 657 -1.656 -7.723 3.259 1.00 0.00 C ATOM 37 O GLN A 657 -0.616 -7.199 2.908 1.00 0.00 O ATOM 38 CB GLN A 657 -2.713 -9.210 1.529 1.00 0.00 C ATOM 39 CG GLN A 657 -3.889 -9.348 0.560 1.00 0.00 C ATOM 40 CD GLN A 657 -4.191 -10.830 0.327 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.249 -11.605 1.261 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.386 -11.260 -0.889 1.00 0.00 N ATOM 0 H GLN A 657 -1.865 -6.644 0.847 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.739 -7.839 2.887 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.771 -9.245 0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.705 -10.045 2.229 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.768 -8.847 0.965 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.653 -8.861 -0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -4.338 -10.610 -1.674 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.587 -12.246 -1.055 1.00 0.00 H new ATOM 51 N VAL A 658 -1.813 -8.170 4.474 1.00 0.00 N ATOM 52 CA VAL A 658 -0.706 -8.043 5.464 1.00 0.00 C ATOM 53 C VAL A 658 0.350 -9.122 5.211 1.00 0.00 C ATOM 54 O VAL A 658 0.065 -10.163 4.653 1.00 0.00 O ATOM 55 CB VAL A 658 -1.364 -8.248 6.829 1.00 0.00 C ATOM 56 CG1 VAL A 658 -0.363 -7.910 7.935 1.00 0.00 C ATOM 57 CG2 VAL A 658 -2.587 -7.334 6.949 1.00 0.00 C ATOM 0 H VAL A 658 -2.660 -8.618 4.825 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.202 -7.079 5.398 1.00 0.00 H new ATOM 0 HB VAL A 658 -1.677 -9.287 6.929 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -0.832 -8.056 8.908 1.00 0.00 H new ATOM 0 HG12 VAL A 658 0.507 -8.562 7.850 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -0.049 -6.871 7.836 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -3.056 -7.480 7.922 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.275 -6.294 6.849 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -3.301 -7.576 6.162 1.00 0.00 H new ATOM 67 N ASN A 659 1.567 -8.881 5.611 1.00 0.00 N ATOM 68 CA ASN A 659 2.639 -9.892 5.388 1.00 0.00 C ATOM 69 C ASN A 659 2.766 -10.204 3.896 1.00 0.00 C ATOM 70 O ASN A 659 2.711 -11.345 3.482 1.00 0.00 O ATOM 71 CB ASN A 659 2.181 -11.132 6.158 1.00 0.00 C ATOM 72 CG ASN A 659 2.908 -11.198 7.502 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.563 -10.254 7.898 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.822 -12.281 8.224 1.00 0.00 N ATOM 0 H ASN A 659 1.866 -8.028 6.083 1.00 0.00 H new ATOM 0 HA ASN A 659 3.615 -9.541 5.724 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.103 -11.096 6.317 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.388 -12.031 5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.304 -12.336 9.121 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.272 -13.073 7.892 1.00 0.00 H new ATOM 81 N THR A 660 2.932 -9.196 3.085 1.00 0.00 N ATOM 82 CA THR A 660 3.061 -9.437 1.618 1.00 0.00 C ATOM 83 C THR A 660 4.125 -8.514 1.020 1.00 0.00 C ATOM 84 O THR A 660 4.133 -7.323 1.256 1.00 0.00 O ATOM 85 CB THR A 660 1.683 -9.112 1.041 1.00 0.00 C ATOM 86 OG1 THR A 660 0.765 -10.131 1.414 1.00 0.00 O ATOM 87 CG2 THR A 660 1.772 -9.036 -0.483 1.00 0.00 C ATOM 0 H THR A 660 2.984 -8.219 3.372 1.00 0.00 H new ATOM 0 HA THR A 660 3.367 -10.459 1.393 1.00 0.00 H new ATOM 0 HB THR A 660 1.341 -8.153 1.430 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.172 -10.329 0.659 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.789 -8.804 -0.894 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.478 -8.256 -0.768 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.113 -9.994 -0.876 1.00 0.00 H new ATOM 95 N ALA A 661 5.023 -9.057 0.244 1.00 0.00 N ATOM 96 CA ALA A 661 6.085 -8.211 -0.370 1.00 0.00 C ATOM 97 C ALA A 661 5.520 -7.434 -1.562 1.00 0.00 C ATOM 98 O ALA A 661 4.971 -8.004 -2.483 1.00 0.00 O ATOM 99 CB ALA A 661 7.156 -9.200 -0.832 1.00 0.00 C ATOM 0 H ALA A 661 5.067 -10.049 0.009 1.00 0.00 H new ATOM 0 HA ALA A 661 6.483 -7.474 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.977 -8.656 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.531 -9.758 0.026 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.724 -9.893 -1.554 1.00 0.00 H new ATOM 105 N TYR A 662 5.649 -6.136 -1.549 1.00 0.00 N ATOM 106 CA TYR A 662 5.120 -5.322 -2.680 1.00 0.00 C ATOM 107 C TYR A 662 6.270 -4.635 -3.421 1.00 0.00 C ATOM 108 O TYR A 662 7.370 -4.528 -2.917 1.00 0.00 O ATOM 109 CB TYR A 662 4.210 -4.281 -2.026 1.00 0.00 C ATOM 110 CG TYR A 662 2.848 -4.885 -1.779 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.180 -5.551 -2.813 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.252 -4.776 -0.517 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.916 -6.110 -2.584 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.989 -5.335 -0.287 1.00 0.00 C ATOM 115 CZ TYR A 662 0.321 -6.001 -1.322 1.00 0.00 C ATOM 116 OH TYR A 662 -0.924 -6.553 -1.096 1.00 0.00 O ATOM 0 H TYR A 662 6.098 -5.603 -0.804 1.00 0.00 H new ATOM 0 HA TYR A 662 4.587 -5.930 -3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.645 -3.942 -1.086 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.120 -3.406 -2.669 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.639 -5.634 -3.787 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.767 -4.260 0.280 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.401 -6.625 -3.381 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.531 -5.253 0.687 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.932 -7.482 -1.409 1.00 0.00 H new ATOM 126 N THR A 663 6.024 -4.168 -4.615 1.00 0.00 N ATOM 127 CA THR A 663 7.102 -3.486 -5.388 1.00 0.00 C ATOM 128 C THR A 663 6.808 -1.987 -5.487 1.00 0.00 C ATOM 129 O THR A 663 5.896 -1.482 -4.864 1.00 0.00 O ATOM 130 CB THR A 663 7.078 -4.136 -6.775 1.00 0.00 C ATOM 131 OG1 THR A 663 5.940 -4.980 -6.886 1.00 0.00 O ATOM 132 CG2 THR A 663 8.349 -4.963 -6.973 1.00 0.00 C ATOM 0 H THR A 663 5.123 -4.229 -5.089 1.00 0.00 H new ATOM 0 HA THR A 663 8.078 -3.589 -4.914 1.00 0.00 H new ATOM 0 HB THR A 663 7.028 -3.359 -7.538 1.00 0.00 H new ATOM 0 HG1 THR A 663 5.373 -4.669 -7.622 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.332 -5.426 -7.960 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.221 -4.315 -6.891 1.00 0.00 H new ATOM 0 HG23 THR A 663 8.401 -5.739 -6.209 1.00 0.00 H new ATOM 140 N ALA A 664 7.577 -1.269 -6.260 1.00 0.00 N ATOM 141 CA ALA A 664 7.339 0.199 -6.387 1.00 0.00 C ATOM 142 C ALA A 664 6.249 0.476 -7.425 1.00 0.00 C ATOM 143 O ALA A 664 5.952 -0.352 -8.264 1.00 0.00 O ATOM 144 CB ALA A 664 8.675 0.781 -6.845 1.00 0.00 C ATOM 0 H ALA A 664 8.357 -1.633 -6.807 1.00 0.00 H new ATOM 0 HA ALA A 664 7.001 0.641 -5.450 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.581 1.861 -6.961 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.441 0.562 -6.102 1.00 0.00 H new ATOM 0 HB3 ALA A 664 8.958 0.336 -7.799 1.00 0.00 H new ATOM 150 N GLY A 665 5.653 1.635 -7.375 1.00 0.00 N ATOM 151 CA GLY A 665 4.584 1.972 -8.357 1.00 0.00 C ATOM 152 C GLY A 665 3.549 0.846 -8.399 1.00 0.00 C ATOM 153 O GLY A 665 2.905 0.620 -9.405 1.00 0.00 O ATOM 0 H GLY A 665 5.861 2.366 -6.694 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.104 2.910 -8.079 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.018 2.117 -9.346 1.00 0.00 H new ATOM 157 N GLN A 666 3.380 0.140 -7.315 1.00 0.00 N ATOM 158 CA GLN A 666 2.382 -0.969 -7.299 1.00 0.00 C ATOM 159 C GLN A 666 0.987 -0.415 -6.998 1.00 0.00 C ATOM 160 O GLN A 666 0.818 0.761 -6.746 1.00 0.00 O ATOM 161 CB GLN A 666 2.842 -1.905 -6.181 1.00 0.00 C ATOM 162 CG GLN A 666 3.007 -3.319 -6.739 1.00 0.00 C ATOM 163 CD GLN A 666 1.777 -4.156 -6.383 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.882 -3.688 -5.708 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.697 -5.387 -6.810 1.00 0.00 N ATOM 0 H GLN A 666 3.888 0.282 -6.442 1.00 0.00 H new ATOM 0 HA GLN A 666 2.321 -1.484 -8.258 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.786 -1.554 -5.763 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.115 -1.905 -5.369 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.134 -3.282 -7.821 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.905 -3.781 -6.329 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.448 -5.780 -7.377 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.883 -5.956 -6.577 1.00 0.00 H new ATOM 174 N LEU A 667 -0.015 -1.251 -7.027 1.00 0.00 N ATOM 175 CA LEU A 667 -1.394 -0.762 -6.747 1.00 0.00 C ATOM 176 C LEU A 667 -2.139 -1.736 -5.828 1.00 0.00 C ATOM 177 O LEU A 667 -2.482 -2.835 -6.216 1.00 0.00 O ATOM 178 CB LEU A 667 -2.071 -0.692 -8.116 1.00 0.00 C ATOM 179 CG LEU A 667 -3.157 0.383 -8.091 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.085 0.145 -6.898 1.00 0.00 C ATOM 181 CD2 LEU A 667 -2.504 1.761 -7.960 1.00 0.00 C ATOM 0 H LEU A 667 0.061 -2.247 -7.232 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.391 0.202 -6.239 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.335 -0.463 -8.887 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.507 -1.659 -8.368 1.00 0.00 H new ATOM 0 HG LEU A 667 -3.734 0.338 -9.014 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.859 0.912 -6.881 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -4.549 -0.837 -6.988 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.509 0.190 -5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -3.277 2.530 -7.942 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -1.928 1.804 -7.036 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -1.842 1.932 -8.809 1.00 0.00 H new ATOM 193 N VAL A 668 -2.401 -1.333 -4.616 1.00 0.00 N ATOM 194 CA VAL A 668 -3.132 -2.222 -3.668 1.00 0.00 C ATOM 195 C VAL A 668 -4.427 -1.534 -3.223 1.00 0.00 C ATOM 196 O VAL A 668 -4.666 -0.389 -3.543 1.00 0.00 O ATOM 197 CB VAL A 668 -2.180 -2.417 -2.480 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.753 -2.629 -2.991 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.211 -1.178 -1.579 1.00 0.00 C ATOM 0 H VAL A 668 -2.139 -0.422 -4.239 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.408 -3.177 -4.114 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.500 -3.290 -1.911 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.080 -2.767 -2.145 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.722 -3.514 -3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.439 -1.758 -3.566 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.533 -1.323 -0.738 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.898 -0.304 -2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.224 -1.024 -1.207 1.00 0.00 H new ATOM 209 N THR A 669 -5.265 -2.211 -2.487 1.00 0.00 N ATOM 210 CA THR A 669 -6.530 -1.559 -2.035 1.00 0.00 C ATOM 211 C THR A 669 -6.843 -1.958 -0.590 1.00 0.00 C ATOM 212 O THR A 669 -6.995 -3.122 -0.276 1.00 0.00 O ATOM 213 CB THR A 669 -7.612 -2.067 -2.989 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.392 -3.439 -3.265 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.563 -1.272 -4.295 1.00 0.00 C ATOM 0 H THR A 669 -5.133 -3.175 -2.181 1.00 0.00 H new ATOM 0 HA THR A 669 -6.462 -0.471 -2.053 1.00 0.00 H new ATOM 0 HB THR A 669 -8.590 -1.940 -2.525 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.142 -3.903 -2.439 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.335 -1.637 -4.972 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.734 -0.216 -4.085 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.585 -1.396 -4.760 1.00 0.00 H new ATOM 287 N THR A 674 -7.981 2.979 -2.046 1.00 0.00 N ATOM 288 CA THR A 674 -7.131 2.718 -3.244 1.00 0.00 C ATOM 289 C THR A 674 -5.707 3.198 -2.964 1.00 0.00 C ATOM 290 O THR A 674 -5.466 4.374 -2.788 1.00 0.00 O ATOM 291 CB THR A 674 -7.767 3.537 -4.368 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.156 3.241 -4.440 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.100 3.190 -5.700 1.00 0.00 C ATOM 0 HA THR A 674 -7.075 1.661 -3.503 1.00 0.00 H new ATOM 0 HB THR A 674 -7.630 4.599 -4.164 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.479 2.972 -3.555 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.556 3.775 -6.499 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.036 3.419 -5.644 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.233 2.128 -5.908 1.00 0.00 H new ATOM 301 N TYR A 675 -4.764 2.299 -2.900 1.00 0.00 N ATOM 302 CA TYR A 675 -3.366 2.720 -2.603 1.00 0.00 C ATOM 303 C TYR A 675 -2.413 2.348 -3.740 1.00 0.00 C ATOM 304 O TYR A 675 -2.688 1.482 -4.545 1.00 0.00 O ATOM 305 CB TYR A 675 -2.996 1.960 -1.332 1.00 0.00 C ATOM 306 CG TYR A 675 -3.446 2.755 -0.134 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.803 3.045 0.045 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.505 3.207 0.795 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.219 3.786 1.156 1.00 0.00 C ATOM 310 CE2 TYR A 675 -2.919 3.947 1.905 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.277 4.238 2.088 1.00 0.00 C ATOM 312 OH TYR A 675 -4.685 4.970 3.184 1.00 0.00 O ATOM 0 H TYR A 675 -4.899 1.298 -3.039 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.289 3.801 -2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.468 0.978 -1.330 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.919 1.796 -1.292 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.529 2.697 -0.675 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.458 2.984 0.655 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.266 4.009 1.295 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.191 4.295 2.623 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.434 4.497 4.005 1.00 0.00 H new ATOM 322 N LYS A 676 -1.286 3.001 -3.793 1.00 0.00 N ATOM 323 CA LYS A 676 -0.287 2.702 -4.857 1.00 0.00 C ATOM 324 C LYS A 676 1.121 2.731 -4.254 1.00 0.00 C ATOM 325 O LYS A 676 1.601 3.759 -3.815 1.00 0.00 O ATOM 326 CB LYS A 676 -0.465 3.817 -5.889 1.00 0.00 C ATOM 327 CG LYS A 676 0.787 3.913 -6.763 1.00 0.00 C ATOM 328 CD LYS A 676 1.526 5.215 -6.450 1.00 0.00 C ATOM 329 CE LYS A 676 2.740 5.346 -7.371 1.00 0.00 C ATOM 330 NZ LYS A 676 2.926 6.812 -7.557 1.00 0.00 N ATOM 0 H LYS A 676 -1.012 3.735 -3.140 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.424 1.718 -5.306 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -1.339 3.616 -6.509 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -0.643 4.767 -5.385 1.00 0.00 H new ATOM 0 HG2 LYS A 676 1.439 3.059 -6.579 1.00 0.00 H new ATOM 0 HG3 LYS A 676 0.511 3.883 -7.817 1.00 0.00 H new ATOM 0 HD2 LYS A 676 0.859 6.066 -6.587 1.00 0.00 H new ATOM 0 HD3 LYS A 676 1.844 5.223 -5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 676 3.624 4.889 -6.926 1.00 0.00 H new ATOM 0 HE3 LYS A 676 2.568 4.846 -8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 3.742 6.982 -8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 2.071 7.218 -7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 3.095 7.260 -6.634 1.00 0.00 H new ATOM 344 N CYS A 677 1.782 1.606 -4.217 1.00 0.00 N ATOM 345 CA CYS A 677 3.152 1.567 -3.631 1.00 0.00 C ATOM 346 C CYS A 677 4.117 2.416 -4.461 1.00 0.00 C ATOM 347 O CYS A 677 4.018 2.488 -5.669 1.00 0.00 O ATOM 348 CB CYS A 677 3.560 0.094 -3.674 1.00 0.00 C ATOM 349 SG CYS A 677 3.911 -0.484 -1.995 1.00 0.00 S ATOM 0 H CYS A 677 1.433 0.714 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 677 3.175 1.969 -2.618 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.762 -0.503 -4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.440 -0.032 -4.305 1.00 0.00 H new ATOM 0 HG CYS A 677 2.834 -0.397 -1.272 1.00 0.00 H new ATOM 355 N LEU A 678 5.053 3.060 -3.816 1.00 0.00 N ATOM 356 CA LEU A 678 6.031 3.905 -4.558 1.00 0.00 C ATOM 357 C LEU A 678 7.426 3.283 -4.475 1.00 0.00 C ATOM 358 O LEU A 678 8.312 3.613 -5.239 1.00 0.00 O ATOM 359 CB LEU A 678 6.005 5.261 -3.851 1.00 0.00 C ATOM 360 CG LEU A 678 6.403 6.363 -4.836 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.835 7.703 -4.365 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.929 6.455 -4.908 1.00 0.00 C ATOM 0 H LEU A 678 5.182 3.037 -2.804 1.00 0.00 H new ATOM 0 HA LEU A 678 5.782 3.996 -5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.009 5.456 -3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.690 5.253 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 678 6.004 6.127 -5.823 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.120 8.486 -5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.748 7.639 -4.313 1.00 0.00 H new ATOM 0 HD13 LEU A 678 6.232 7.940 -3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.214 7.239 -5.609 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.326 6.689 -3.920 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.335 5.502 -5.246 1.00 0.00 H new ATOM 374 N GLN A 679 7.629 2.384 -3.551 1.00 0.00 N ATOM 375 CA GLN A 679 8.966 1.742 -3.419 1.00 0.00 C ATOM 376 C GLN A 679 8.814 0.278 -2.979 1.00 0.00 C ATOM 377 O GLN A 679 7.881 -0.061 -2.279 1.00 0.00 O ATOM 378 CB GLN A 679 9.693 2.554 -2.347 1.00 0.00 C ATOM 379 CG GLN A 679 10.778 3.407 -3.006 1.00 0.00 C ATOM 380 CD GLN A 679 12.092 3.241 -2.242 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.190 3.617 -1.090 1.00 0.00 O ATOM 382 NE2 GLN A 679 13.115 2.692 -2.837 1.00 0.00 N ATOM 0 H GLN A 679 6.927 2.067 -2.883 1.00 0.00 H new ATOM 0 HA GLN A 679 9.513 1.732 -4.362 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.986 3.191 -1.816 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.138 1.887 -1.609 1.00 0.00 H new ATOM 0 HG2 GLN A 679 10.909 3.108 -4.046 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.478 4.455 -3.012 1.00 0.00 H new ATOM 0 HE21 GLN A 679 13.034 2.376 -3.803 1.00 0.00 H new ATOM 0 HE22 GLN A 679 13.996 2.579 -2.336 1.00 0.00 H new ATOM 391 N PRO A 680 9.740 -0.545 -3.407 1.00 0.00 N ATOM 392 CA PRO A 680 9.711 -1.988 -3.057 1.00 0.00 C ATOM 393 C PRO A 680 9.795 -2.191 -1.542 1.00 0.00 C ATOM 394 O PRO A 680 10.800 -1.901 -0.925 1.00 0.00 O ATOM 395 CB PRO A 680 10.969 -2.524 -3.744 1.00 0.00 C ATOM 396 CG PRO A 680 11.674 -1.365 -4.472 1.00 0.00 C ATOM 397 CD PRO A 680 10.860 -0.083 -4.261 1.00 0.00 C ATOM 0 HA PRO A 680 8.794 -2.488 -3.369 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.639 -2.970 -3.009 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.706 -3.309 -4.453 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.686 -1.237 -4.088 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.763 -1.585 -5.536 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.448 0.694 -3.772 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.505 0.331 -5.205 1.00 0.00 H new ATOM 405 N HIS A 681 8.753 -2.703 -0.941 1.00 0.00 N ATOM 406 CA HIS A 681 8.779 -2.939 0.533 1.00 0.00 C ATOM 407 C HIS A 681 7.909 -4.147 0.889 1.00 0.00 C ATOM 408 O HIS A 681 7.607 -4.972 0.050 1.00 0.00 O ATOM 409 CB HIS A 681 8.213 -1.661 1.153 1.00 0.00 C ATOM 410 CG HIS A 681 9.199 -0.543 0.955 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.558 -0.718 1.157 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.043 0.761 0.555 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.162 0.449 0.878 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.285 1.386 0.507 1.00 0.00 N ATOM 0 H HIS A 681 7.885 -2.968 -1.407 1.00 0.00 H new ATOM 0 HA HIS A 681 9.783 -3.154 0.900 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.259 -1.408 0.690 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.022 -1.811 2.216 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.017 -1.577 1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.100 1.230 0.314 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.228 0.610 0.945 1.00 0.00 H new ATOM 422 N THR A 682 7.509 -4.263 2.125 1.00 0.00 N ATOM 423 CA THR A 682 6.663 -5.424 2.528 1.00 0.00 C ATOM 424 C THR A 682 5.541 -4.967 3.464 1.00 0.00 C ATOM 425 O THR A 682 5.785 -4.374 4.496 1.00 0.00 O ATOM 426 CB THR A 682 7.616 -6.374 3.258 1.00 0.00 C ATOM 427 OG1 THR A 682 8.500 -6.969 2.317 1.00 0.00 O ATOM 428 CG2 THR A 682 6.811 -7.463 3.967 1.00 0.00 C ATOM 0 H THR A 682 7.730 -3.606 2.873 1.00 0.00 H new ATOM 0 HA THR A 682 6.185 -5.901 1.672 1.00 0.00 H new ATOM 0 HB THR A 682 8.192 -5.816 3.996 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.112 -7.576 2.782 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.491 -8.138 4.486 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.135 -7.004 4.688 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.233 -8.024 3.233 1.00 0.00 H new ATOM 436 N SER A 683 4.314 -5.239 3.113 1.00 0.00 N ATOM 437 CA SER A 683 3.181 -4.822 3.986 1.00 0.00 C ATOM 438 C SER A 683 3.158 -5.673 5.257 1.00 0.00 C ATOM 439 O SER A 683 3.425 -6.858 5.224 1.00 0.00 O ATOM 440 CB SER A 683 1.925 -5.072 3.152 1.00 0.00 C ATOM 441 OG SER A 683 1.743 -6.473 2.991 1.00 0.00 O ATOM 0 H SER A 683 4.047 -5.731 2.260 1.00 0.00 H new ATOM 0 HA SER A 683 3.261 -3.781 4.299 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.055 -4.634 3.642 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.018 -4.591 2.178 1.00 0.00 H new ATOM 0 HG SER A 683 0.841 -6.721 3.282 1.00 0.00 H new ATOM 447 N LEU A 684 2.843 -5.080 6.375 1.00 0.00 N ATOM 448 CA LEU A 684 2.802 -5.860 7.646 1.00 0.00 C ATOM 449 C LEU A 684 1.621 -5.401 8.511 1.00 0.00 C ATOM 450 O LEU A 684 0.920 -4.466 8.177 1.00 0.00 O ATOM 451 CB LEU A 684 4.145 -5.574 8.334 1.00 0.00 C ATOM 452 CG LEU A 684 4.058 -4.291 9.170 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.421 -3.996 9.799 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.648 -3.121 8.273 1.00 0.00 C ATOM 0 H LEU A 684 2.612 -4.090 6.465 1.00 0.00 H new ATOM 0 HA LEU A 684 2.662 -6.928 7.477 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.419 -6.413 8.973 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.930 -5.474 7.585 1.00 0.00 H new ATOM 0 HG LEU A 684 3.315 -4.423 9.957 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.358 -3.084 10.393 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.713 -4.827 10.441 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.164 -3.866 9.012 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.587 -2.210 8.868 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.389 -2.990 7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.676 -3.328 7.826 1.00 0.00 H new ATOM 466 N ALA A 685 1.398 -6.050 9.620 1.00 0.00 N ATOM 467 CA ALA A 685 0.264 -5.650 10.502 1.00 0.00 C ATOM 468 C ALA A 685 0.526 -4.265 11.098 1.00 0.00 C ATOM 469 O ALA A 685 0.947 -4.135 12.231 1.00 0.00 O ATOM 470 CB ALA A 685 0.227 -6.711 11.603 1.00 0.00 C ATOM 0 H ALA A 685 1.951 -6.839 9.954 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.681 -5.591 9.963 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.584 -6.488 12.296 1.00 0.00 H new ATOM 0 HB2 ALA A 685 0.064 -7.692 11.157 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.175 -6.710 12.141 1.00 0.00 H new ATOM 476 N GLY A 686 0.283 -3.228 10.343 1.00 0.00 N ATOM 477 CA GLY A 686 0.521 -1.854 10.868 1.00 0.00 C ATOM 478 C GLY A 686 0.578 -0.859 9.704 1.00 0.00 C ATOM 479 O GLY A 686 0.348 0.323 9.875 1.00 0.00 O ATOM 0 H GLY A 686 -0.069 -3.273 9.387 1.00 0.00 H new ATOM 0 HA2 GLY A 686 -0.275 -1.575 11.559 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.455 -1.826 11.429 1.00 0.00 H new ATOM 483 N TRP A 687 0.881 -1.324 8.522 1.00 0.00 N ATOM 484 CA TRP A 687 0.951 -0.400 7.351 1.00 0.00 C ATOM 485 C TRP A 687 -0.434 -0.238 6.718 1.00 0.00 C ATOM 486 O TRP A 687 -0.564 -0.071 5.522 1.00 0.00 O ATOM 487 CB TRP A 687 1.907 -1.073 6.365 1.00 0.00 C ATOM 488 CG TRP A 687 3.317 -0.710 6.703 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.702 -0.047 7.816 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.532 -0.974 5.943 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.076 0.111 7.791 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.633 -0.443 6.656 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.784 -1.617 4.718 1.00 0.00 C ATOM 494 CZ2 TRP A 687 6.938 -0.546 6.170 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.095 -1.722 4.226 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.170 -1.187 4.951 1.00 0.00 C ATOM 0 H TRP A 687 1.083 -2.302 8.316 1.00 0.00 H new ATOM 0 HA TRP A 687 1.292 0.595 7.637 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.781 -2.155 6.402 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.675 -0.760 5.347 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.044 0.303 8.598 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.612 0.579 8.522 1.00 0.00 H new ATOM 0 HE3 TRP A 687 3.964 -2.033 4.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.762 -0.133 6.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.277 -2.218 3.284 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.176 -1.271 4.567 1.00 0.00 H new ATOM 507 N GLU A 688 -1.469 -0.290 7.509 1.00 0.00 N ATOM 508 CA GLU A 688 -2.844 -0.142 6.940 1.00 0.00 C ATOM 509 C GLU A 688 -3.254 1.338 6.891 1.00 0.00 C ATOM 510 O GLU A 688 -3.745 1.798 5.880 1.00 0.00 O ATOM 511 CB GLU A 688 -3.792 -0.941 7.853 1.00 0.00 C ATOM 512 CG GLU A 688 -3.040 -2.084 8.548 1.00 0.00 C ATOM 513 CD GLU A 688 -4.046 -3.030 9.207 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.728 -3.737 8.482 1.00 0.00 O ATOM 515 OE2 GLU A 688 -4.117 -3.032 10.425 1.00 0.00 O ATOM 0 H GLU A 688 -1.427 -0.428 8.519 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.884 -0.517 5.917 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.229 -0.279 8.601 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.616 -1.346 7.265 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.434 -2.628 7.824 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.358 -1.682 9.297 1.00 0.00 H new ATOM 522 N PRO A 689 -3.043 2.049 7.977 1.00 0.00 N ATOM 523 CA PRO A 689 -3.407 3.485 8.021 1.00 0.00 C ATOM 524 C PRO A 689 -2.461 4.301 7.132 1.00 0.00 C ATOM 525 O PRO A 689 -2.611 5.497 6.986 1.00 0.00 O ATOM 526 CB PRO A 689 -3.202 3.836 9.500 1.00 0.00 C ATOM 527 CG PRO A 689 -2.718 2.577 10.242 1.00 0.00 C ATOM 528 CD PRO A 689 -2.449 1.476 9.208 1.00 0.00 C ATOM 0 HA PRO A 689 -4.415 3.695 7.662 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.471 4.638 9.600 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.134 4.197 9.936 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.812 2.795 10.807 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.470 2.248 10.959 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.383 1.278 9.092 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.920 0.533 9.486 1.00 0.00 H new ATOM 536 N SER A 690 -1.484 3.659 6.544 1.00 0.00 N ATOM 537 CA SER A 690 -0.520 4.391 5.671 1.00 0.00 C ATOM 538 C SER A 690 0.286 5.393 6.504 1.00 0.00 C ATOM 539 O SER A 690 0.268 6.583 6.261 1.00 0.00 O ATOM 540 CB SER A 690 -1.383 5.104 4.628 1.00 0.00 C ATOM 541 OG SER A 690 -1.691 6.419 5.072 1.00 0.00 O ATOM 0 H SER A 690 -1.313 2.657 6.632 1.00 0.00 H new ATOM 0 HA SER A 690 0.203 3.726 5.199 1.00 0.00 H new ATOM 0 HB2 SER A 690 -0.856 5.147 3.675 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.302 4.543 4.459 1.00 0.00 H new ATOM 0 HG SER A 690 -2.120 6.375 5.952 1.00 0.00 H new ATOM 547 N ASN A 691 0.993 4.916 7.492 1.00 0.00 N ATOM 548 CA ASN A 691 1.798 5.838 8.346 1.00 0.00 C ATOM 549 C ASN A 691 3.105 6.211 7.644 1.00 0.00 C ATOM 550 O ASN A 691 3.957 6.869 8.207 1.00 0.00 O ATOM 551 CB ASN A 691 2.088 5.050 9.625 1.00 0.00 C ATOM 552 CG ASN A 691 0.828 4.305 10.072 1.00 0.00 C ATOM 553 OD1 ASN A 691 0.628 3.083 9.659 1.00 0.00 O flip ATOM 554 ND2 ASN A 691 0.016 4.841 10.801 1.00 0.00 N flip ATOM 0 H ASN A 691 1.049 3.930 7.745 1.00 0.00 H new ATOM 0 HA ASN A 691 1.270 6.769 8.550 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.898 4.342 9.451 1.00 0.00 H new ATOM 0 HB3 ASN A 691 2.420 5.727 10.412 1.00 0.00 H new ATOM 0 HD21 ASN A 691 0.172 5.796 11.124 1.00 0.00 H new ATOM 0 HD22 ASN A 691 -0.822 4.336 11.090 1.00 0.00 H new ATOM 561 N VAL A 692 3.272 5.798 6.418 1.00 0.00 N ATOM 562 CA VAL A 692 4.526 6.133 5.684 1.00 0.00 C ATOM 563 C VAL A 692 4.198 6.581 4.254 1.00 0.00 C ATOM 564 O VAL A 692 4.370 5.828 3.315 1.00 0.00 O ATOM 565 CB VAL A 692 5.339 4.837 5.674 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.804 4.518 7.095 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.468 3.689 5.156 1.00 0.00 C ATOM 0 H VAL A 692 2.596 5.244 5.893 1.00 0.00 H new ATOM 0 HA VAL A 692 5.075 6.950 6.152 1.00 0.00 H new ATOM 0 HB VAL A 692 6.205 4.958 5.024 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.383 3.595 7.090 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.424 5.334 7.467 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.936 4.398 7.743 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.048 2.766 5.149 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.601 3.568 5.806 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.133 3.914 4.143 1.00 0.00 H new ATOM 577 N PRO A 693 3.732 7.801 4.131 1.00 0.00 N ATOM 578 CA PRO A 693 3.375 8.353 2.804 1.00 0.00 C ATOM 579 C PRO A 693 4.601 8.374 1.887 1.00 0.00 C ATOM 580 O PRO A 693 4.485 8.494 0.684 1.00 0.00 O ATOM 581 CB PRO A 693 2.913 9.773 3.142 1.00 0.00 C ATOM 582 CG PRO A 693 3.027 9.983 4.664 1.00 0.00 C ATOM 583 CD PRO A 693 3.542 8.687 5.304 1.00 0.00 C ATOM 0 HA PRO A 693 2.619 7.772 2.275 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.524 10.505 2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.884 9.923 2.816 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.706 10.807 4.882 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.057 10.251 5.082 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.473 8.846 5.847 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.826 8.273 6.013 1.00 0.00 H new ATOM 591 N ALA A 694 5.776 8.257 2.445 1.00 0.00 N ATOM 592 CA ALA A 694 7.005 8.269 1.601 1.00 0.00 C ATOM 593 C ALA A 694 6.958 7.123 0.588 1.00 0.00 C ATOM 594 O ALA A 694 7.317 7.283 -0.562 1.00 0.00 O ATOM 595 CB ALA A 694 8.164 8.071 2.578 1.00 0.00 C ATOM 0 H ALA A 694 5.938 8.154 3.447 1.00 0.00 H new ATOM 0 HA ALA A 694 7.106 9.194 1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.106 8.069 2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.170 8.883 3.305 1.00 0.00 H new ATOM 0 HB3 ALA A 694 8.044 7.120 3.097 1.00 0.00 H new ATOM 601 N LEU A 695 6.522 5.966 1.007 1.00 0.00 N ATOM 602 CA LEU A 695 6.457 4.813 0.063 1.00 0.00 C ATOM 603 C LEU A 695 4.997 4.403 -0.176 1.00 0.00 C ATOM 604 O LEU A 695 4.689 3.688 -1.108 1.00 0.00 O ATOM 605 CB LEU A 695 7.298 3.704 0.739 1.00 0.00 C ATOM 606 CG LEU A 695 6.430 2.585 1.348 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.363 3.174 2.275 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.759 1.780 0.231 1.00 0.00 C ATOM 0 H LEU A 695 6.209 5.769 1.958 1.00 0.00 H new ATOM 0 HA LEU A 695 6.851 5.041 -0.927 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.978 3.272 0.005 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.914 4.147 1.522 1.00 0.00 H new ATOM 0 HG LEU A 695 7.073 1.927 1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.761 2.368 2.695 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.846 3.724 3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.722 3.849 1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.147 0.991 0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.128 2.440 -0.365 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.523 1.335 -0.407 1.00 0.00 H new ATOM 620 N TRP A 696 4.097 4.857 0.654 1.00 0.00 N ATOM 621 CA TRP A 696 2.661 4.497 0.468 1.00 0.00 C ATOM 622 C TRP A 696 1.891 5.691 -0.101 1.00 0.00 C ATOM 623 O TRP A 696 1.398 6.527 0.631 1.00 0.00 O ATOM 624 CB TRP A 696 2.149 4.154 1.868 1.00 0.00 C ATOM 625 CG TRP A 696 2.082 2.668 2.036 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.433 2.002 3.160 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.648 1.655 1.079 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.241 0.648 2.958 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.758 0.383 1.692 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.171 1.713 -0.245 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.412 -0.787 1.015 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.823 0.536 -0.927 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.942 -0.710 -0.298 1.00 0.00 C ATOM 0 H TRP A 696 4.293 5.461 1.452 1.00 0.00 H new ATOM 0 HA TRP A 696 2.531 3.668 -0.227 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.809 4.585 2.621 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.162 4.591 2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.803 2.455 4.068 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.433 -0.068 3.659 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.072 2.669 -0.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.507 -1.746 1.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.461 0.592 -1.943 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.670 -1.611 -0.828 1.00 0.00 H new ATOM 644 N GLN A 697 1.780 5.780 -1.397 1.00 0.00 N ATOM 645 CA GLN A 697 1.037 6.923 -2.002 1.00 0.00 C ATOM 646 C GLN A 697 -0.308 6.442 -2.540 1.00 0.00 C ATOM 647 O GLN A 697 -0.389 5.834 -3.588 1.00 0.00 O ATOM 648 CB GLN A 697 1.928 7.419 -3.140 1.00 0.00 C ATOM 649 CG GLN A 697 1.332 8.696 -3.736 1.00 0.00 C ATOM 650 CD GLN A 697 2.422 9.764 -3.842 1.00 0.00 C ATOM 651 OE1 GLN A 697 3.116 9.843 -4.836 1.00 0.00 O ATOM 652 NE2 GLN A 697 2.602 10.594 -2.852 1.00 0.00 N ATOM 0 H GLN A 697 2.170 5.113 -2.063 1.00 0.00 H new ATOM 0 HA GLN A 697 0.828 7.713 -1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.935 7.613 -2.770 1.00 0.00 H new ATOM 0 HB3 GLN A 697 2.014 6.652 -3.909 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.913 8.490 -4.721 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.515 9.055 -3.111 1.00 0.00 H new ATOM 0 HE21 GLN A 697 2.019 10.527 -2.018 1.00 0.00 H new ATOM 0 HE22 GLN A 697 3.326 11.310 -2.912 1.00 0.00 H new ATOM 661 N LEU A 698 -1.368 6.702 -1.825 1.00 0.00 N ATOM 662 CA LEU A 698 -2.708 6.251 -2.293 1.00 0.00 C ATOM 663 C LEU A 698 -3.436 7.389 -3.013 1.00 0.00 C ATOM 664 O LEU A 698 -2.840 8.374 -3.404 1.00 0.00 O ATOM 665 CB LEU A 698 -3.454 5.845 -1.017 1.00 0.00 C ATOM 666 CG LEU A 698 -3.951 7.094 -0.284 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.479 7.148 -0.353 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.513 7.037 1.182 1.00 0.00 C ATOM 0 H LEU A 698 -1.364 7.206 -0.938 1.00 0.00 H new ATOM 0 HA LEU A 698 -2.642 5.428 -3.005 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.296 5.200 -1.267 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.795 5.270 -0.367 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.530 7.982 -0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.836 8.036 0.168 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.795 7.188 -1.395 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.896 6.258 0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -3.867 7.927 1.702 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -3.934 6.149 1.653 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.425 6.995 1.235 1.00 0.00 H new ATOM 680 N GLN A 699 -4.720 7.258 -3.191 1.00 0.00 N ATOM 681 CA GLN A 699 -5.493 8.326 -3.886 1.00 0.00 C ATOM 682 C GLN A 699 -6.982 8.199 -3.551 1.00 0.00 C ATOM 683 CB GLN A 699 -5.255 8.086 -5.376 1.00 0.00 C ATOM 684 CG GLN A 699 -5.814 6.717 -5.768 1.00 0.00 C ATOM 685 CD GLN A 699 -7.013 6.901 -6.702 1.00 0.00 C ATOM 686 OE1 GLN A 699 -7.905 7.676 -6.418 1.00 0.00 O ATOM 687 NE2 GLN A 699 -7.071 6.217 -7.812 1.00 0.00 N ATOM 0 H GLN A 699 -5.270 6.455 -2.885 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.182 9.326 -3.583 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.736 8.869 -5.963 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.189 8.132 -5.597 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.043 6.126 -6.262 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.115 6.167 -4.877 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -6.322 5.567 -8.050 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -7.865 6.333 -8.442 1.00 0.00 H new