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 Set 1.1: A 676 LYS NZ :NH3+ 172:sc= -0.472 (180deg=-0.664) USER MOD Set 1.2: A 699 GLN : amide:sc= -2.91 K(o=-3.4,f=-7!) USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 659 ASN : amide:sc= -0.18 X(o=-0.18,f=-0.032) USER MOD Single : A 660 THR OG1 : rot -150:sc= -0.0104 USER MOD Single : A 662 TYR OH : rot 30:sc= 0.83 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0 USER MOD Single : A 666 GLN : amide:sc= -0.072 K(o=-0.072,f=-1.7) USER MOD Single : A 669 THR OG1 : rot 26:sc= 1.06 USER MOD Single : A 674 THR OG1 : rot 45:sc= 0.128 USER MOD Single : A 675 TYR OH : rot 180:sc= 0 USER MOD Single : A 677 CYS SG : rot 74:sc= 0.0289 USER MOD Single : A 679 GLN : amide:sc= 0 X(o=0,f=0.29) USER MOD Single : A 681 HIS : no HE2:sc= -4.7! C(o=-4.7!,f=-8.7!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -80:sc= -0.0409 USER MOD Single : A 690 SER OG : rot -61:sc= -0.122! USER MOD Single : A 691 ASN : amide:sc= -1.53 K(o=-1.5,f=-4.5!) USER MOD Single : A 697 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.561 -5.168 -1.104 1.00 0.00 N ATOM 11 CA TRP A 656 -4.248 -5.171 -0.398 1.00 0.00 C ATOM 12 C TRP A 656 -4.156 -6.375 0.543 1.00 0.00 C ATOM 13 O TRP A 656 -5.135 -6.796 1.128 1.00 0.00 O ATOM 14 CB TRP A 656 -4.224 -3.866 0.397 1.00 0.00 C ATOM 15 CG TRP A 656 -3.054 -3.871 1.330 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.760 -3.754 0.954 1.00 0.00 C ATOM 17 CD2 TRP A 656 -3.048 -3.999 2.782 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.961 -3.801 2.082 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.708 -3.951 3.233 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.066 -4.152 3.741 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.389 -4.049 4.587 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.748 -4.251 5.106 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.412 -4.199 5.528 1.00 0.00 C ATOM 0 HA TRP A 656 -3.408 -5.243 -1.088 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.158 -3.016 -0.282 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.151 -3.753 0.960 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.408 -3.642 -0.061 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.057 -3.733 2.065 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -5.098 -4.194 3.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.358 -4.009 4.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.537 -4.368 5.834 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.173 -4.275 6.579 1.00 0.00 H new ATOM 34 N GLN A 657 -2.986 -6.930 0.693 1.00 0.00 N ATOM 35 CA GLN A 657 -2.826 -8.104 1.597 1.00 0.00 C ATOM 36 C GLN A 657 -1.814 -7.783 2.700 1.00 0.00 C ATOM 37 O GLN A 657 -0.781 -7.192 2.454 1.00 0.00 O ATOM 38 CB GLN A 657 -2.302 -9.226 0.700 1.00 0.00 C ATOM 39 CG GLN A 657 -3.459 -9.819 -0.107 1.00 0.00 C ATOM 40 CD GLN A 657 -3.347 -11.345 -0.112 1.00 0.00 C ATOM 41 OE1 GLN A 657 -2.282 -11.887 -0.334 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.409 -12.067 0.125 1.00 0.00 N ATOM 0 H GLN A 657 -2.132 -6.621 0.228 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.759 -8.378 2.089 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.536 -8.840 0.027 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.833 -10.001 1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.412 -9.515 0.326 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.437 -9.439 -1.128 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -5.303 -11.613 0.311 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.344 -13.085 0.124 1.00 0.00 H new ATOM 51 N VAL A 658 -2.102 -8.165 3.914 1.00 0.00 N ATOM 52 CA VAL A 658 -1.153 -7.877 5.029 1.00 0.00 C ATOM 53 C VAL A 658 0.036 -8.839 4.970 1.00 0.00 C ATOM 54 O VAL A 658 -0.100 -9.990 4.609 1.00 0.00 O ATOM 55 CB VAL A 658 -1.959 -8.098 6.308 1.00 0.00 C ATOM 56 CG1 VAL A 658 -1.231 -7.453 7.489 1.00 0.00 C ATOM 57 CG2 VAL A 658 -3.344 -7.463 6.157 1.00 0.00 C ATOM 0 H VAL A 658 -2.951 -8.663 4.183 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.749 -6.866 4.975 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.067 -9.168 6.487 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -1.806 -7.611 8.401 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -0.245 -7.904 7.599 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.122 -6.383 7.309 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -3.918 -7.621 7.070 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -3.236 -6.393 5.977 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -3.865 -7.922 5.317 1.00 0.00 H new ATOM 67 N ASN A 659 1.203 -8.373 5.320 1.00 0.00 N ATOM 68 CA ASN A 659 2.402 -9.259 5.284 1.00 0.00 C ATOM 69 C ASN A 659 2.721 -9.663 3.842 1.00 0.00 C ATOM 70 O ASN A 659 2.802 -10.831 3.519 1.00 0.00 O ATOM 71 CB ASN A 659 2.013 -10.486 6.110 1.00 0.00 C ATOM 72 CG ASN A 659 3.226 -10.971 6.906 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.598 -12.125 6.827 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.863 -10.132 7.676 1.00 0.00 N ATOM 0 H ASN A 659 1.379 -7.417 5.629 1.00 0.00 H new ATOM 0 HA ASN A 659 3.290 -8.766 5.679 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.196 -10.237 6.787 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.654 -11.280 5.455 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.673 -10.445 8.211 1.00 0.00 H new ATOM 0 HD22 ASN A 659 3.551 -9.163 7.743 1.00 0.00 H new ATOM 81 N THR A 660 2.903 -8.706 2.972 1.00 0.00 N ATOM 82 CA THR A 660 3.217 -9.040 1.553 1.00 0.00 C ATOM 83 C THR A 660 4.273 -8.076 1.003 1.00 0.00 C ATOM 84 O THR A 660 4.233 -6.888 1.253 1.00 0.00 O ATOM 85 CB THR A 660 1.894 -8.870 0.804 1.00 0.00 C ATOM 86 OG1 THR A 660 0.922 -9.744 1.358 1.00 0.00 O ATOM 87 CG2 THR A 660 2.096 -9.200 -0.676 1.00 0.00 C ATOM 0 H THR A 660 2.848 -7.709 3.182 1.00 0.00 H new ATOM 0 HA THR A 660 3.620 -10.047 1.446 1.00 0.00 H new ATOM 0 HB THR A 660 1.553 -7.839 0.900 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.283 -10.006 0.663 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.152 -9.078 -1.208 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.841 -8.527 -1.100 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.439 -10.230 -0.776 1.00 0.00 H new ATOM 95 N ALA A 661 5.217 -8.579 0.254 1.00 0.00 N ATOM 96 CA ALA A 661 6.272 -7.689 -0.312 1.00 0.00 C ATOM 97 C ALA A 661 5.766 -7.022 -1.594 1.00 0.00 C ATOM 98 O ALA A 661 5.531 -7.673 -2.593 1.00 0.00 O ATOM 99 CB ALA A 661 7.449 -8.616 -0.618 1.00 0.00 C ATOM 0 H ALA A 661 5.304 -9.566 0.010 1.00 0.00 H new ATOM 0 HA ALA A 661 6.551 -6.889 0.374 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.270 -8.035 -1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.781 -9.099 0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 661 7.137 -9.376 -1.334 1.00 0.00 H new ATOM 105 N TYR A 662 5.592 -5.728 -1.573 1.00 0.00 N ATOM 106 CA TYR A 662 5.096 -5.024 -2.790 1.00 0.00 C ATOM 107 C TYR A 662 6.252 -4.317 -3.506 1.00 0.00 C ATOM 108 O TYR A 662 7.233 -3.939 -2.898 1.00 0.00 O ATOM 109 CB TYR A 662 4.079 -4.007 -2.271 1.00 0.00 C ATOM 110 CG TYR A 662 2.800 -4.724 -1.912 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.025 -5.317 -2.915 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.390 -4.799 -0.575 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.842 -5.985 -2.584 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.205 -5.468 -0.243 1.00 0.00 C ATOM 115 CZ TYR A 662 0.432 -6.061 -1.248 1.00 0.00 C ATOM 116 OH TYR A 662 -0.733 -6.722 -0.922 1.00 0.00 O ATOM 0 H TYR A 662 5.772 -5.129 -0.767 1.00 0.00 H new ATOM 0 HA TYR A 662 4.654 -5.710 -3.512 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.477 -3.489 -1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 662 3.885 -3.249 -3.030 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.341 -5.259 -3.946 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.987 -4.341 0.200 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.245 -6.442 -3.359 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.888 -5.526 0.788 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.892 -7.442 -1.567 1.00 0.00 H new ATOM 126 N THR A 663 6.141 -4.140 -4.796 1.00 0.00 N ATOM 127 CA THR A 663 7.232 -3.462 -5.552 1.00 0.00 C ATOM 128 C THR A 663 6.870 -1.996 -5.804 1.00 0.00 C ATOM 129 O THR A 663 5.726 -1.602 -5.694 1.00 0.00 O ATOM 130 CB THR A 663 7.327 -4.226 -6.875 1.00 0.00 C ATOM 131 OG1 THR A 663 6.200 -3.913 -7.681 1.00 0.00 O ATOM 132 CG2 THR A 663 7.356 -5.729 -6.596 1.00 0.00 C ATOM 0 H THR A 663 5.342 -4.436 -5.358 1.00 0.00 H new ATOM 0 HA THR A 663 8.177 -3.466 -5.008 1.00 0.00 H new ATOM 0 HB THR A 663 8.239 -3.939 -7.398 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.259 -4.400 -8.530 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.424 -6.273 -7.538 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.221 -5.967 -5.977 1.00 0.00 H new ATOM 0 HG23 THR A 663 6.444 -6.020 -6.074 1.00 0.00 H new ATOM 140 N ALA A 664 7.836 -1.186 -6.141 1.00 0.00 N ATOM 141 CA ALA A 664 7.545 0.254 -6.398 1.00 0.00 C ATOM 142 C ALA A 664 6.496 0.391 -7.505 1.00 0.00 C ATOM 143 O ALA A 664 6.578 -0.250 -8.534 1.00 0.00 O ATOM 144 CB ALA A 664 8.877 0.856 -6.843 1.00 0.00 C ATOM 0 H ALA A 664 8.813 -1.458 -6.250 1.00 0.00 H new ATOM 0 HA ALA A 664 7.146 0.758 -5.518 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.745 1.918 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.615 0.731 -6.051 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.222 0.349 -7.744 1.00 0.00 H new ATOM 150 N GLY A 665 5.512 1.224 -7.303 1.00 0.00 N ATOM 151 CA GLY A 665 4.462 1.403 -8.344 1.00 0.00 C ATOM 152 C GLY A 665 3.430 0.279 -8.232 1.00 0.00 C ATOM 153 O GLY A 665 2.817 -0.112 -9.205 1.00 0.00 O ATOM 0 H GLY A 665 5.390 1.788 -6.462 1.00 0.00 H new ATOM 0 HA2 GLY A 665 3.975 2.371 -8.221 1.00 0.00 H new ATOM 0 HA3 GLY A 665 4.914 1.397 -9.336 1.00 0.00 H new ATOM 157 N GLN A 666 3.232 -0.243 -7.051 1.00 0.00 N ATOM 158 CA GLN A 666 2.236 -1.341 -6.882 1.00 0.00 C ATOM 159 C GLN A 666 0.836 -0.754 -6.680 1.00 0.00 C ATOM 160 O GLN A 666 0.680 0.417 -6.397 1.00 0.00 O ATOM 161 CB GLN A 666 2.688 -2.100 -5.634 1.00 0.00 C ATOM 162 CG GLN A 666 2.981 -3.556 -5.999 1.00 0.00 C ATOM 163 CD GLN A 666 1.671 -4.277 -6.324 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.680 -4.098 -5.643 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.625 -5.091 -7.343 1.00 0.00 N ATOM 0 H GLN A 666 3.715 0.042 -6.199 1.00 0.00 H new ATOM 0 HA GLN A 666 2.185 -1.992 -7.755 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.579 -1.633 -5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.914 -2.055 -4.868 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.654 -3.598 -6.856 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.487 -4.054 -5.172 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.457 -5.241 -7.914 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.757 -5.577 -7.568 1.00 0.00 H new ATOM 174 N LEU A 667 -0.181 -1.557 -6.828 1.00 0.00 N ATOM 175 CA LEU A 667 -1.569 -1.043 -6.649 1.00 0.00 C ATOM 176 C LEU A 667 -2.336 -1.918 -5.652 1.00 0.00 C ATOM 177 O LEU A 667 -2.725 -3.027 -5.957 1.00 0.00 O ATOM 178 CB LEU A 667 -2.201 -1.134 -8.039 1.00 0.00 C ATOM 179 CG LEU A 667 -3.482 -0.299 -8.080 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.508 -0.885 -7.108 1.00 0.00 C ATOM 181 CD2 LEU A 667 -3.165 1.141 -7.678 1.00 0.00 C ATOM 0 H LEU A 667 -0.112 -2.547 -7.065 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.587 -0.027 -6.255 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.499 -0.777 -8.792 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.425 -2.173 -8.280 1.00 0.00 H new ATOM 0 HG LEU A 667 -3.891 -0.314 -9.090 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -5.420 -0.289 -7.139 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -4.736 -1.912 -7.395 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.100 -0.873 -6.097 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.078 1.736 -7.707 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -2.755 1.155 -6.668 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -2.436 1.560 -8.372 1.00 0.00 H new ATOM 193 N VAL A 668 -2.562 -1.426 -4.464 1.00 0.00 N ATOM 194 CA VAL A 668 -3.310 -2.230 -3.455 1.00 0.00 C ATOM 195 C VAL A 668 -4.602 -1.510 -3.068 1.00 0.00 C ATOM 196 O VAL A 668 -4.790 -0.349 -3.374 1.00 0.00 O ATOM 197 CB VAL A 668 -2.374 -2.343 -2.248 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.957 -2.661 -2.728 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.365 -1.020 -1.476 1.00 0.00 C ATOM 0 H VAL A 668 -2.262 -0.504 -4.149 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.591 -3.211 -3.837 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.725 -3.141 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.291 -2.741 -1.869 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.961 -3.605 -3.274 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.608 -1.864 -3.384 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.698 -1.104 -0.618 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.017 -0.220 -2.129 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.374 -0.793 -1.131 1.00 0.00 H new ATOM 209 N THR A 669 -5.492 -2.183 -2.396 1.00 0.00 N ATOM 210 CA THR A 669 -6.764 -1.522 -1.992 1.00 0.00 C ATOM 211 C THR A 669 -7.164 -1.955 -0.580 1.00 0.00 C ATOM 212 O THR A 669 -7.522 -3.093 -0.350 1.00 0.00 O ATOM 213 CB THR A 669 -7.800 -1.993 -3.014 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.950 -3.403 -2.917 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.336 -1.622 -4.423 1.00 0.00 C ATOM 0 H THR A 669 -5.395 -3.157 -2.110 1.00 0.00 H new ATOM 0 HA THR A 669 -6.675 -0.436 -1.975 1.00 0.00 H new ATOM 0 HB THR A 669 -8.756 -1.511 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.714 -3.696 -2.012 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.075 -1.958 -5.150 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.222 -0.540 -4.495 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.380 -2.102 -4.629 1.00 0.00 H new ATOM 287 N THR A 674 -7.852 2.918 -1.986 1.00 0.00 N ATOM 288 CA THR A 674 -6.942 2.548 -3.109 1.00 0.00 C ATOM 289 C THR A 674 -5.560 3.164 -2.876 1.00 0.00 C ATOM 290 O THR A 674 -5.408 4.369 -2.841 1.00 0.00 O ATOM 291 CB THR A 674 -7.592 3.139 -4.361 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.863 2.537 -4.564 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.699 2.873 -5.575 1.00 0.00 C ATOM 0 HA THR A 674 -6.805 1.470 -3.199 1.00 0.00 H new ATOM 0 HB THR A 674 -7.717 4.214 -4.233 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.347 2.499 -3.713 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.163 3.294 -6.467 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.725 3.337 -5.419 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.572 1.798 -5.705 1.00 0.00 H new ATOM 301 N TYR A 675 -4.555 2.351 -2.707 1.00 0.00 N ATOM 302 CA TYR A 675 -3.191 2.903 -2.464 1.00 0.00 C ATOM 303 C TYR A 675 -2.248 2.559 -3.618 1.00 0.00 C ATOM 304 O TYR A 675 -2.561 1.759 -4.477 1.00 0.00 O ATOM 305 CB TYR A 675 -2.724 2.236 -1.173 1.00 0.00 C ATOM 306 CG TYR A 675 -3.299 2.982 0.004 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.647 2.818 0.345 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.489 3.840 0.754 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.183 3.511 1.435 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.025 4.534 1.844 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.373 4.370 2.185 1.00 0.00 C ATOM 312 OH TYR A 675 -4.901 5.054 3.261 1.00 0.00 O ATOM 0 H TYR A 675 -4.617 1.333 -2.726 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.199 3.990 -2.389 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.044 1.194 -1.151 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.635 2.236 -1.122 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.273 2.156 -0.234 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.449 3.967 0.492 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.223 3.383 1.698 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.399 5.197 2.423 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.203 5.606 3.672 1.00 0.00 H new ATOM 322 N LYS A 676 -1.094 3.168 -3.640 1.00 0.00 N ATOM 323 CA LYS A 676 -0.120 2.895 -4.733 1.00 0.00 C ATOM 324 C LYS A 676 1.298 2.790 -4.164 1.00 0.00 C ATOM 325 O LYS A 676 1.926 3.783 -3.854 1.00 0.00 O ATOM 326 CB LYS A 676 -0.234 4.103 -5.662 1.00 0.00 C ATOM 327 CG LYS A 676 -1.020 3.714 -6.914 1.00 0.00 C ATOM 328 CD LYS A 676 -2.473 4.169 -6.765 1.00 0.00 C ATOM 329 CE LYS A 676 -3.068 4.448 -8.147 1.00 0.00 C ATOM 330 NZ LYS A 676 -3.443 5.889 -8.120 1.00 0.00 N ATOM 0 H LYS A 676 -0.783 3.846 -2.944 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.324 1.957 -5.249 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.733 4.924 -5.148 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.759 4.457 -5.939 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.572 4.174 -7.795 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.979 2.635 -7.062 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.055 3.401 -6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.522 5.067 -6.149 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.345 4.243 -8.937 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -3.936 3.817 -8.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -3.732 6.190 -9.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -4.232 6.030 -7.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -2.627 6.454 -7.811 1.00 0.00 H new ATOM 344 N CYS A 677 1.809 1.597 -4.023 1.00 0.00 N ATOM 345 CA CYS A 677 3.188 1.441 -3.474 1.00 0.00 C ATOM 346 C CYS A 677 4.190 2.199 -4.348 1.00 0.00 C ATOM 347 O CYS A 677 4.053 2.263 -5.554 1.00 0.00 O ATOM 348 CB CYS A 677 3.465 -0.061 -3.515 1.00 0.00 C ATOM 349 SG CYS A 677 3.897 -0.642 -1.857 1.00 0.00 S ATOM 0 H CYS A 677 1.334 0.727 -4.263 1.00 0.00 H new ATOM 0 HA CYS A 677 3.280 1.842 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.587 -0.593 -3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.278 -0.273 -4.209 1.00 0.00 H new ATOM 0 HG CYS A 677 2.827 -0.684 -1.119 1.00 0.00 H new ATOM 355 N LEU A 678 5.191 2.782 -3.748 1.00 0.00 N ATOM 356 CA LEU A 678 6.197 3.545 -4.544 1.00 0.00 C ATOM 357 C LEU A 678 7.579 2.895 -4.433 1.00 0.00 C ATOM 358 O LEU A 678 8.446 3.121 -5.254 1.00 0.00 O ATOM 359 CB LEU A 678 6.211 4.940 -3.920 1.00 0.00 C ATOM 360 CG LEU A 678 6.669 5.963 -4.960 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.461 6.459 -5.756 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.332 7.147 -4.252 1.00 0.00 C ATOM 0 H LEU A 678 5.357 2.764 -2.742 1.00 0.00 H new ATOM 0 HA LEU A 678 5.948 3.569 -5.605 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.216 5.197 -3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.879 4.958 -3.059 1.00 0.00 H new ATOM 0 HG LEU A 678 7.384 5.496 -5.638 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.788 7.188 -6.497 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.987 5.617 -6.260 1.00 0.00 H new ATOM 0 HD13 LEU A 678 4.746 6.926 -5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.659 7.877 -4.992 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.616 7.613 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.193 6.795 -3.684 1.00 0.00 H new ATOM 374 N GLN A 679 7.799 2.093 -3.426 1.00 0.00 N ATOM 375 CA GLN A 679 9.132 1.443 -3.275 1.00 0.00 C ATOM 376 C GLN A 679 8.971 -0.040 -2.913 1.00 0.00 C ATOM 377 O GLN A 679 8.077 -0.398 -2.172 1.00 0.00 O ATOM 378 CB GLN A 679 9.810 2.199 -2.130 1.00 0.00 C ATOM 379 CG GLN A 679 10.147 3.619 -2.586 1.00 0.00 C ATOM 380 CD GLN A 679 11.438 3.597 -3.408 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.401 3.466 -4.615 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.586 3.721 -2.800 1.00 0.00 N ATOM 0 H GLN A 679 7.116 1.861 -2.705 1.00 0.00 H new ATOM 0 HA GLN A 679 9.713 1.481 -4.197 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.152 2.231 -1.261 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.718 1.679 -1.824 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.330 4.024 -3.183 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.265 4.272 -1.721 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.617 3.831 -1.786 1.00 0.00 H new ATOM 0 HE22 GLN A 679 13.452 3.708 -3.338 1.00 0.00 H new ATOM 391 N PRO A 680 9.849 -0.862 -3.443 1.00 0.00 N ATOM 392 CA PRO A 680 9.798 -2.316 -3.159 1.00 0.00 C ATOM 393 C PRO A 680 10.036 -2.573 -1.668 1.00 0.00 C ATOM 394 O PRO A 680 11.159 -2.696 -1.222 1.00 0.00 O ATOM 395 CB PRO A 680 10.953 -2.864 -4.003 1.00 0.00 C ATOM 396 CG PRO A 680 11.629 -1.693 -4.740 1.00 0.00 C ATOM 397 CD PRO A 680 10.925 -0.389 -4.344 1.00 0.00 C ATOM 0 HA PRO A 680 8.839 -2.779 -3.394 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.675 -3.377 -3.367 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.582 -3.597 -4.719 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.687 -1.645 -4.482 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.571 -1.841 -5.818 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.602 0.300 -3.839 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.525 0.135 -5.212 1.00 0.00 H new ATOM 405 N HIS A 681 8.989 -2.651 -0.895 1.00 0.00 N ATOM 406 CA HIS A 681 9.160 -2.894 0.567 1.00 0.00 C ATOM 407 C HIS A 681 8.239 -4.026 1.030 1.00 0.00 C ATOM 408 O HIS A 681 7.693 -4.761 0.231 1.00 0.00 O ATOM 409 CB HIS A 681 8.768 -1.576 1.234 1.00 0.00 C ATOM 410 CG HIS A 681 9.782 -0.520 0.890 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.103 -0.829 0.609 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.684 0.845 0.780 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.741 0.325 0.344 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.922 1.377 0.435 1.00 0.00 N ATOM 0 H HIS A 681 8.023 -2.557 -1.210 1.00 0.00 H new ATOM 0 HA HIS A 681 10.177 -3.193 0.819 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.778 -1.267 0.900 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.714 -1.705 2.315 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.516 -1.762 0.604 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.783 1.419 0.937 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.788 0.393 0.089 1.00 0.00 H new ATOM 422 N THR A 682 8.064 -4.173 2.314 1.00 0.00 N ATOM 423 CA THR A 682 7.179 -5.259 2.825 1.00 0.00 C ATOM 424 C THR A 682 6.112 -4.681 3.759 1.00 0.00 C ATOM 425 O THR A 682 6.417 -4.111 4.788 1.00 0.00 O ATOM 426 CB THR A 682 8.107 -6.202 3.595 1.00 0.00 C ATOM 427 OG1 THR A 682 8.856 -6.983 2.671 1.00 0.00 O ATOM 428 CG2 THR A 682 7.274 -7.120 4.494 1.00 0.00 C ATOM 0 H THR A 682 8.495 -3.589 3.031 1.00 0.00 H new ATOM 0 HA THR A 682 6.653 -5.771 2.019 1.00 0.00 H new ATOM 0 HB THR A 682 8.790 -5.619 4.214 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.453 -7.587 3.161 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.936 -7.791 5.042 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.703 -6.517 5.200 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.589 -7.706 3.881 1.00 0.00 H new ATOM 436 N SER A 683 4.863 -4.834 3.415 1.00 0.00 N ATOM 437 CA SER A 683 3.781 -4.304 4.291 1.00 0.00 C ATOM 438 C SER A 683 3.363 -5.376 5.302 1.00 0.00 C ATOM 439 O SER A 683 3.285 -6.545 4.980 1.00 0.00 O ATOM 440 CB SER A 683 2.626 -3.978 3.344 1.00 0.00 C ATOM 441 OG SER A 683 3.060 -3.017 2.390 1.00 0.00 O ATOM 0 H SER A 683 4.545 -5.302 2.566 1.00 0.00 H new ATOM 0 HA SER A 683 4.095 -3.429 4.860 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.288 -4.883 2.839 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.777 -3.591 3.907 1.00 0.00 H new ATOM 0 HG SER A 683 3.038 -2.124 2.792 1.00 0.00 H new ATOM 447 N LEU A 684 3.103 -4.991 6.520 1.00 0.00 N ATOM 448 CA LEU A 684 2.699 -6.000 7.544 1.00 0.00 C ATOM 449 C LEU A 684 1.540 -5.478 8.397 1.00 0.00 C ATOM 450 O LEU A 684 0.914 -4.485 8.077 1.00 0.00 O ATOM 451 CB LEU A 684 3.949 -6.257 8.407 1.00 0.00 C ATOM 452 CG LEU A 684 4.650 -4.945 8.806 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.393 -4.355 7.605 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.628 -3.929 9.326 1.00 0.00 C ATOM 0 H LEU A 684 3.152 -4.028 6.852 1.00 0.00 H new ATOM 0 HA LEU A 684 2.347 -6.920 7.077 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.664 -6.804 9.306 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.646 -6.889 7.857 1.00 0.00 H new ATOM 0 HG LEU A 684 5.366 -5.166 9.598 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.884 -3.428 7.901 1.00 0.00 H new ATOM 0 HD12 LEU A 684 6.141 -5.066 7.255 1.00 0.00 H new ATOM 0 HD13 LEU A 684 4.684 -4.150 6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.140 -3.008 9.604 1.00 0.00 H new ATOM 0 HD22 LEU A 684 2.897 -3.717 8.546 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.119 -4.339 10.199 1.00 0.00 H new ATOM 466 N ALA A 685 1.249 -6.144 9.481 1.00 0.00 N ATOM 467 CA ALA A 685 0.130 -5.696 10.359 1.00 0.00 C ATOM 468 C ALA A 685 0.473 -4.356 11.012 1.00 0.00 C ATOM 469 O ALA A 685 0.913 -4.301 12.143 1.00 0.00 O ATOM 470 CB ALA A 685 -0.002 -6.788 11.419 1.00 0.00 C ATOM 0 H ALA A 685 1.739 -6.981 9.797 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.797 -5.551 9.804 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.808 -6.532 12.107 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.226 -7.739 10.936 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.934 -6.873 11.972 1.00 0.00 H new ATOM 476 N GLY A 686 0.276 -3.275 10.309 1.00 0.00 N ATOM 477 CA GLY A 686 0.592 -1.941 10.891 1.00 0.00 C ATOM 478 C GLY A 686 0.637 -0.899 9.775 1.00 0.00 C ATOM 479 O GLY A 686 0.315 0.255 9.975 1.00 0.00 O ATOM 0 H GLY A 686 -0.090 -3.258 9.357 1.00 0.00 H new ATOM 0 HA2 GLY A 686 -0.161 -1.667 11.630 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.550 -1.976 11.410 1.00 0.00 H new ATOM 483 N TRP A 687 1.033 -1.294 8.596 1.00 0.00 N ATOM 484 CA TRP A 687 1.097 -0.321 7.469 1.00 0.00 C ATOM 485 C TRP A 687 -0.260 -0.227 6.765 1.00 0.00 C ATOM 486 O TRP A 687 -0.336 -0.013 5.571 1.00 0.00 O ATOM 487 CB TRP A 687 2.157 -0.881 6.522 1.00 0.00 C ATOM 488 CG TRP A 687 3.470 -0.216 6.789 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.746 0.561 7.863 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.688 -0.258 5.991 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.055 0.999 7.773 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.678 0.521 6.636 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.027 -0.889 4.781 1.00 0.00 C ATOM 494 CZ2 TRP A 687 6.958 0.668 6.101 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.314 -0.743 4.238 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.277 0.034 4.898 1.00 0.00 C ATOM 0 H TRP A 687 1.315 -2.247 8.365 1.00 0.00 H new ATOM 0 HA TRP A 687 1.344 0.685 7.808 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.249 -1.958 6.659 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.858 -0.716 5.487 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.057 0.800 8.660 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.505 1.601 8.462 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.293 -1.490 4.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.696 1.267 6.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.563 -1.232 3.308 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.265 0.142 4.476 1.00 0.00 H new ATOM 507 N GLU A 688 -1.332 -0.382 7.493 1.00 0.00 N ATOM 508 CA GLU A 688 -2.682 -0.298 6.858 1.00 0.00 C ATOM 509 C GLU A 688 -3.165 1.160 6.799 1.00 0.00 C ATOM 510 O GLU A 688 -3.649 1.597 5.774 1.00 0.00 O ATOM 511 CB GLU A 688 -3.632 -1.148 7.719 1.00 0.00 C ATOM 512 CG GLU A 688 -2.865 -2.292 8.391 1.00 0.00 C ATOM 513 CD GLU A 688 -3.838 -3.413 8.759 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.706 -3.171 9.583 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.701 -4.494 8.210 1.00 0.00 O ATOM 0 H GLU A 688 -1.334 -0.563 8.497 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.651 -0.666 5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.103 -0.523 8.477 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.431 -1.553 7.098 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.095 -2.671 7.720 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.358 -1.928 9.285 1.00 0.00 H new ATOM 522 N PRO A 689 -3.020 1.879 7.891 1.00 0.00 N ATOM 523 CA PRO A 689 -3.455 3.294 7.921 1.00 0.00 C ATOM 524 C PRO A 689 -2.555 4.139 7.016 1.00 0.00 C ATOM 525 O PRO A 689 -2.796 5.310 6.801 1.00 0.00 O ATOM 526 CB PRO A 689 -3.261 3.676 9.394 1.00 0.00 C ATOM 527 CG PRO A 689 -2.712 2.453 10.151 1.00 0.00 C ATOM 528 CD PRO A 689 -2.430 1.337 9.138 1.00 0.00 C ATOM 0 HA PRO A 689 -4.474 3.450 7.568 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.570 4.515 9.479 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.207 3.997 9.829 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.800 2.717 10.686 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.432 2.115 10.896 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.362 1.146 9.032 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.895 0.396 9.431 1.00 0.00 H new ATOM 536 N SER A 690 -1.514 3.548 6.487 1.00 0.00 N ATOM 537 CA SER A 690 -0.588 4.307 5.598 1.00 0.00 C ATOM 538 C SER A 690 0.182 5.349 6.418 1.00 0.00 C ATOM 539 O SER A 690 0.153 6.530 6.138 1.00 0.00 O ATOM 540 CB SER A 690 -1.492 4.969 4.555 1.00 0.00 C ATOM 541 OG SER A 690 -1.797 6.299 4.954 1.00 0.00 O ATOM 0 H SER A 690 -1.266 2.570 6.634 1.00 0.00 H new ATOM 0 HA SER A 690 0.160 3.671 5.124 1.00 0.00 H new ATOM 0 HB2 SER A 690 -0.997 4.976 3.584 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.411 4.394 4.440 1.00 0.00 H new ATOM 0 HG SER A 690 -2.269 6.283 5.813 1.00 0.00 H new ATOM 547 N ASN A 691 0.870 4.912 7.437 1.00 0.00 N ATOM 548 CA ASN A 691 1.639 5.869 8.287 1.00 0.00 C ATOM 549 C ASN A 691 2.963 6.245 7.612 1.00 0.00 C ATOM 550 O ASN A 691 3.792 6.921 8.188 1.00 0.00 O ATOM 551 CB ASN A 691 1.907 5.122 9.599 1.00 0.00 C ATOM 552 CG ASN A 691 0.690 4.272 9.978 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.377 4.796 10.229 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.807 2.973 10.027 1.00 0.00 N ATOM 0 H ASN A 691 0.934 3.934 7.719 1.00 0.00 H new ATOM 0 HA ASN A 691 1.089 6.796 8.449 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.786 4.486 9.492 1.00 0.00 H new ATOM 0 HB3 ASN A 691 2.125 5.835 10.395 1.00 0.00 H new ATOM 0 HD21 ASN A 691 0.003 2.398 10.276 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.703 2.533 9.816 1.00 0.00 H new ATOM 561 N VAL A 692 3.172 5.812 6.398 1.00 0.00 N ATOM 562 CA VAL A 692 4.447 6.149 5.701 1.00 0.00 C ATOM 563 C VAL A 692 4.177 6.525 4.237 1.00 0.00 C ATOM 564 O VAL A 692 4.332 5.708 3.352 1.00 0.00 O ATOM 565 CB VAL A 692 5.288 4.876 5.785 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.694 4.628 7.239 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.467 3.690 5.278 1.00 0.00 C ATOM 0 H VAL A 692 2.519 5.242 5.861 1.00 0.00 H new ATOM 0 HA VAL A 692 4.951 7.003 6.153 1.00 0.00 H new ATOM 0 HB VAL A 692 6.182 4.990 5.172 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.294 3.720 7.299 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.278 5.473 7.603 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.800 4.514 7.852 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.066 2.781 5.337 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.574 3.577 5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.175 3.865 4.242 1.00 0.00 H new ATOM 577 N PRO A 693 3.784 7.758 4.029 1.00 0.00 N ATOM 578 CA PRO A 693 3.493 8.249 2.661 1.00 0.00 C ATOM 579 C PRO A 693 4.744 8.163 1.782 1.00 0.00 C ATOM 580 O PRO A 693 4.664 8.145 0.570 1.00 0.00 O ATOM 581 CB PRO A 693 3.089 9.707 2.904 1.00 0.00 C ATOM 582 CG PRO A 693 3.163 9.997 4.416 1.00 0.00 C ATOM 583 CD PRO A 693 3.610 8.721 5.142 1.00 0.00 C ATOM 0 HA PRO A 693 2.727 7.673 2.142 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.752 10.378 2.358 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.079 9.886 2.534 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.865 10.808 4.611 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.190 10.321 4.786 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.537 8.873 5.695 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.863 8.380 5.859 1.00 0.00 H new ATOM 591 N ALA A 694 5.900 8.108 2.384 1.00 0.00 N ATOM 592 CA ALA A 694 7.155 8.022 1.583 1.00 0.00 C ATOM 593 C ALA A 694 7.038 6.909 0.539 1.00 0.00 C ATOM 594 O ALA A 694 7.513 7.035 -0.572 1.00 0.00 O ATOM 595 CB ALA A 694 8.249 7.693 2.597 1.00 0.00 C ATOM 0 H ALA A 694 6.031 8.119 3.396 1.00 0.00 H new ATOM 0 HA ALA A 694 7.365 8.945 1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.208 7.613 2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.302 8.485 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 694 8.019 6.747 3.087 1.00 0.00 H new ATOM 601 N LEU A 695 6.410 5.818 0.888 1.00 0.00 N ATOM 602 CA LEU A 695 6.267 4.699 -0.088 1.00 0.00 C ATOM 603 C LEU A 695 4.786 4.361 -0.297 1.00 0.00 C ATOM 604 O LEU A 695 4.424 3.646 -1.211 1.00 0.00 O ATOM 605 CB LEU A 695 7.075 3.534 0.529 1.00 0.00 C ATOM 606 CG LEU A 695 6.178 2.457 1.169 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.172 3.088 2.133 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.432 1.684 0.078 1.00 0.00 C ATOM 0 H LEU A 695 5.991 5.654 1.803 1.00 0.00 H new ATOM 0 HA LEU A 695 6.643 4.941 -1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 695 7.690 3.075 -0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.755 3.929 1.284 1.00 0.00 H new ATOM 0 HG LEU A 695 6.813 1.772 1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.550 2.308 2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 695 5.707 3.614 2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.541 3.792 1.591 1.00 0.00 H new ATOM 0 HD21 LEU A 695 4.800 0.924 0.538 1.00 0.00 H new ATOM 0 HD22 LEU A 695 4.812 2.372 -0.497 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.152 1.204 -0.585 1.00 0.00 H new ATOM 620 N TRP A 696 3.922 4.879 0.535 1.00 0.00 N ATOM 621 CA TRP A 696 2.468 4.590 0.370 1.00 0.00 C ATOM 622 C TRP A 696 1.760 5.799 -0.246 1.00 0.00 C ATOM 623 O TRP A 696 1.470 6.769 0.426 1.00 0.00 O ATOM 624 CB TRP A 696 1.947 4.331 1.785 1.00 0.00 C ATOM 625 CG TRP A 696 1.898 2.859 2.044 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.305 2.261 3.187 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.427 1.790 1.169 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.115 0.896 3.070 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.576 0.557 1.846 1.00 0.00 C ATOM 630 CE3 TRP A 696 0.890 1.771 -0.132 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.207 -0.652 1.255 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.518 0.556 -0.730 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.676 -0.653 -0.038 1.00 0.00 C ATOM 0 H TRP A 696 4.159 5.487 1.319 1.00 0.00 H new ATOM 0 HA TRP A 696 2.289 3.741 -0.290 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.594 4.817 2.515 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.953 4.764 1.902 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.712 2.767 4.050 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.345 0.222 3.800 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.763 2.697 -0.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.331 -1.580 1.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.108 0.553 -1.729 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.388 -1.584 -0.503 1.00 0.00 H new ATOM 644 N GLN A 697 1.480 5.751 -1.520 1.00 0.00 N ATOM 645 CA GLN A 697 0.791 6.901 -2.173 1.00 0.00 C ATOM 646 C GLN A 697 -0.697 6.595 -2.345 1.00 0.00 C ATOM 647 O GLN A 697 -1.102 5.937 -3.283 1.00 0.00 O ATOM 648 CB GLN A 697 1.465 7.049 -3.537 1.00 0.00 C ATOM 649 CG GLN A 697 0.725 8.109 -4.355 1.00 0.00 C ATOM 650 CD GLN A 697 1.242 9.498 -3.977 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.388 9.818 -4.216 1.00 0.00 O ATOM 652 NE2 GLN A 697 0.438 10.343 -3.389 1.00 0.00 N ATOM 0 H GLN A 697 1.698 4.968 -2.136 1.00 0.00 H new ATOM 0 HA GLN A 697 0.864 7.814 -1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.509 7.335 -3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.457 6.095 -4.065 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.874 7.931 -5.420 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.347 8.045 -4.168 1.00 0.00 H new ATOM 0 HE21 GLN A 697 -0.525 10.075 -3.188 1.00 0.00 H new ATOM 0 HE22 GLN A 697 0.773 11.271 -3.131 1.00 0.00 H new ATOM 661 N LEU A 698 -1.517 7.067 -1.448 1.00 0.00 N ATOM 662 CA LEU A 698 -2.979 6.800 -1.564 1.00 0.00 C ATOM 663 C LEU A 698 -3.590 7.669 -2.664 1.00 0.00 C ATOM 664 O LEU A 698 -3.030 8.672 -3.061 1.00 0.00 O ATOM 665 CB LEU A 698 -3.557 7.178 -0.199 1.00 0.00 C ATOM 666 CG LEU A 698 -5.083 7.252 -0.287 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.659 5.841 -0.421 1.00 0.00 C ATOM 668 CD2 LEU A 698 -5.632 7.907 0.982 1.00 0.00 C ATOM 0 H LEU A 698 -1.239 7.625 -0.641 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.191 5.763 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -3.262 6.441 0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.155 8.138 0.124 1.00 0.00 H new ATOM 0 HG LEU A 698 -5.368 7.843 -1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.746 5.896 -0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.267 5.372 -1.324 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.375 5.248 0.448 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -6.719 7.961 0.922 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -5.345 7.314 1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -5.223 8.913 1.078 1.00 0.00 H new ATOM 680 N GLN A 699 -4.737 7.293 -3.160 1.00 0.00 N ATOM 681 CA GLN A 699 -5.384 8.100 -4.233 1.00 0.00 C ATOM 682 C GLN A 699 -6.876 8.275 -3.935 1.00 0.00 C ATOM 683 CB GLN A 699 -5.184 7.288 -5.512 1.00 0.00 C ATOM 684 CG GLN A 699 -5.915 5.951 -5.388 1.00 0.00 C ATOM 685 CD GLN A 699 -7.053 5.897 -6.409 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.139 5.449 -6.101 1.00 0.00 O ATOM 687 NE2 GLN A 699 -6.848 6.339 -7.619 1.00 0.00 N ATOM 0 H GLN A 699 -5.254 6.463 -2.869 1.00 0.00 H new ATOM 0 HA GLN A 699 -4.957 9.100 -4.314 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.562 7.843 -6.370 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.121 7.119 -5.685 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.221 5.128 -5.557 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.311 5.833 -4.379 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -5.936 6.715 -7.877 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -7.600 6.309 -8.307 1.00 0.00 H new