USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=11 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 675 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 690 SER OG : rot -64:sc= -0.262! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 659 ASN : amide:sc= -0.0799 X(o=-0.08,f=-0.0038) USER MOD Single : A 660 THR OG1 : rot -120:sc= -0.0662 USER MOD Single : A 662 TYR OH : rot 70:sc= 0.652 USER MOD Single : A 663 THR OG1 : rot 180:sc= -0.755 USER MOD Single : A 666 GLN : amide:sc= -0.977 K(o=-0.98,f=-3.9!) USER MOD Single : A 669 THR OG1 : rot 45:sc= 0.123 USER MOD Single : A 674 THR OG1 : rot 35:sc= 0.0159 USER MOD Single : A 676 LYS NZ :NH3+ -179:sc= -0.973 (180deg=-1.1) USER MOD Single : A 677 CYS SG : rot 67:sc= 0.937 USER MOD Single : A 679 GLN : amide:sc= -3.19! C(o=-3.2!,f=-4.7!) USER MOD Single : A 681 HIS : no HD1:sc= -6.16! C(o=-6.2!,f=-7.6!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 152:sc= 0.674 USER MOD Single : A 691 ASN : amide:sc= -0.996 X(o=-1,f=-0.98) USER MOD Single : A 697 GLN : amide:sc= -0.066 K(o=-0.066,f=-1.5) USER MOD Single : A 699 GLN : amide:sc= -1.54 K(o=-1.5,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.266 -5.154 -1.073 1.00 0.00 N ATOM 11 CA TRP A 656 -3.960 -5.155 -0.356 1.00 0.00 C ATOM 12 C TRP A 656 -3.912 -6.316 0.639 1.00 0.00 C ATOM 13 O TRP A 656 -4.834 -6.532 1.401 1.00 0.00 O ATOM 14 CB TRP A 656 -3.908 -3.815 0.379 1.00 0.00 C ATOM 15 CG TRP A 656 -2.790 -3.838 1.369 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.508 -3.502 1.100 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.828 -4.214 2.775 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.757 -3.646 2.251 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.526 -4.083 3.312 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.856 -4.651 3.631 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.252 -4.376 4.649 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.585 -4.946 4.977 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.285 -4.808 5.484 1.00 0.00 C ATOM 0 HA TRP A 656 -3.115 -5.278 -1.033 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.762 -3.002 -0.333 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.855 -3.628 0.886 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.132 -3.175 0.142 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.243 -3.453 2.310 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.861 -4.760 3.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.249 -4.269 5.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.382 -5.281 5.625 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.082 -5.036 6.520 1.00 0.00 H new ATOM 34 N GLN A 657 -2.847 -7.071 0.633 1.00 0.00 N ATOM 35 CA GLN A 657 -2.745 -8.223 1.575 1.00 0.00 C ATOM 36 C GLN A 657 -1.737 -7.918 2.686 1.00 0.00 C ATOM 37 O GLN A 657 -0.718 -7.295 2.460 1.00 0.00 O ATOM 38 CB GLN A 657 -2.258 -9.390 0.714 1.00 0.00 C ATOM 39 CG GLN A 657 -3.184 -9.557 -0.493 1.00 0.00 C ATOM 40 CD GLN A 657 -3.592 -11.024 -0.627 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.166 -11.593 0.279 1.00 0.00 O ATOM 42 NE2 GLN A 657 -3.316 -11.667 -1.729 1.00 0.00 N ATOM 0 H GLN A 657 -2.044 -6.941 0.018 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.694 -8.441 2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.237 -9.207 0.379 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.241 -10.307 1.302 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.069 -8.932 -0.374 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -2.679 -9.225 -1.400 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -2.834 -11.190 -2.491 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -3.583 -12.647 -1.828 1.00 0.00 H new ATOM 51 N VAL A 658 -2.013 -8.353 3.886 1.00 0.00 N ATOM 52 CA VAL A 658 -1.068 -8.088 5.010 1.00 0.00 C ATOM 53 C VAL A 658 0.105 -9.069 4.958 1.00 0.00 C ATOM 54 O VAL A 658 -0.007 -10.160 4.434 1.00 0.00 O ATOM 55 CB VAL A 658 -1.888 -8.301 6.284 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.418 -9.736 6.322 1.00 0.00 C ATOM 57 CG2 VAL A 658 -1.000 -8.055 7.505 1.00 0.00 C ATOM 0 H VAL A 658 -2.850 -8.879 4.137 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.646 -7.084 4.962 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.727 -7.606 6.295 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.002 -9.884 7.231 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.050 -9.914 5.452 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.581 -10.434 6.311 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.582 -8.206 8.414 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.161 -8.751 7.491 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.623 -7.032 7.481 1.00 0.00 H new ATOM 67 N ASN A 659 1.232 -8.688 5.493 1.00 0.00 N ATOM 68 CA ASN A 659 2.411 -9.600 5.467 1.00 0.00 C ATOM 69 C ASN A 659 2.719 -10.008 4.023 1.00 0.00 C ATOM 70 O ASN A 659 2.772 -11.176 3.696 1.00 0.00 O ATOM 71 CB ASN A 659 1.990 -10.818 6.291 1.00 0.00 C ATOM 72 CG ASN A 659 2.411 -10.623 7.747 1.00 0.00 C ATOM 73 OD1 ASN A 659 1.585 -10.643 8.638 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.672 -10.436 8.031 1.00 0.00 N ATOM 0 H ASN A 659 1.388 -7.787 5.946 1.00 0.00 H new ATOM 0 HA ASN A 659 3.310 -9.132 5.869 1.00 0.00 H new ATOM 0 HB2 ASN A 659 0.910 -10.956 6.229 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.450 -11.720 5.887 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.963 -10.307 9.000 1.00 0.00 H new ATOM 0 HD22 ASN A 659 4.366 -10.419 7.284 1.00 0.00 H new ATOM 81 N THR A 660 2.914 -9.052 3.157 1.00 0.00 N ATOM 82 CA THR A 660 3.206 -9.386 1.734 1.00 0.00 C ATOM 83 C THR A 660 4.281 -8.448 1.177 1.00 0.00 C ATOM 84 O THR A 660 4.452 -7.339 1.640 1.00 0.00 O ATOM 85 CB THR A 660 1.881 -9.177 1.000 1.00 0.00 C ATOM 86 OG1 THR A 660 0.846 -9.863 1.692 1.00 0.00 O ATOM 87 CG2 THR A 660 1.992 -9.719 -0.425 1.00 0.00 C ATOM 0 H THR A 660 2.884 -8.055 3.372 1.00 0.00 H new ATOM 0 HA THR A 660 3.583 -10.402 1.618 1.00 0.00 H new ATOM 0 HB THR A 660 1.650 -8.112 0.962 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.441 -10.529 1.098 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.046 -9.569 -0.946 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.786 -9.191 -0.954 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.223 -10.784 -0.392 1.00 0.00 H new ATOM 95 N ALA A 661 5.002 -8.886 0.182 1.00 0.00 N ATOM 96 CA ALA A 661 6.063 -8.021 -0.408 1.00 0.00 C ATOM 97 C ALA A 661 5.537 -7.324 -1.665 1.00 0.00 C ATOM 98 O ALA A 661 5.098 -7.964 -2.601 1.00 0.00 O ATOM 99 CB ALA A 661 7.201 -8.978 -0.765 1.00 0.00 C ATOM 0 H ALA A 661 4.903 -9.805 -0.248 1.00 0.00 H new ATOM 0 HA ALA A 661 6.387 -7.239 0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.024 -8.416 -1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.549 -9.482 0.137 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.843 -9.719 -1.480 1.00 0.00 H new ATOM 105 N TYR A 662 5.577 -6.020 -1.694 1.00 0.00 N ATOM 106 CA TYR A 662 5.081 -5.285 -2.894 1.00 0.00 C ATOM 107 C TYR A 662 6.244 -4.592 -3.608 1.00 0.00 C ATOM 108 O TYR A 662 7.335 -4.486 -3.081 1.00 0.00 O ATOM 109 CB TYR A 662 4.100 -4.244 -2.352 1.00 0.00 C ATOM 110 CG TYR A 662 2.741 -4.869 -2.146 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.209 -5.737 -3.107 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.009 -4.571 -0.991 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.945 -6.310 -2.910 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.746 -5.141 -0.795 1.00 0.00 C ATOM 115 CZ TYR A 662 0.215 -6.010 -1.754 1.00 0.00 C ATOM 116 OH TYR A 662 -1.031 -6.572 -1.561 1.00 0.00 O ATOM 0 H TYR A 662 5.931 -5.431 -0.940 1.00 0.00 H new ATOM 0 HA TYR A 662 4.611 -5.953 -3.616 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.470 -3.841 -1.409 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.023 -3.409 -3.048 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.772 -5.965 -4.000 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.419 -3.901 -0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.535 -6.982 -3.649 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.182 -4.910 0.096 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.934 -7.531 -1.385 1.00 0.00 H new ATOM 126 N THR A 663 6.017 -4.115 -4.801 1.00 0.00 N ATOM 127 CA THR A 663 7.108 -3.425 -5.548 1.00 0.00 C ATOM 128 C THR A 663 6.851 -1.913 -5.580 1.00 0.00 C ATOM 129 O THR A 663 5.951 -1.415 -4.934 1.00 0.00 O ATOM 130 CB THR A 663 7.057 -4.013 -6.959 1.00 0.00 C ATOM 131 OG1 THR A 663 5.711 -4.325 -7.292 1.00 0.00 O ATOM 132 CG2 THR A 663 7.907 -5.285 -7.013 1.00 0.00 C ATOM 0 H THR A 663 5.124 -4.173 -5.291 1.00 0.00 H new ATOM 0 HA THR A 663 8.084 -3.570 -5.085 1.00 0.00 H new ATOM 0 HB THR A 663 7.448 -3.286 -7.671 1.00 0.00 H new ATOM 0 HG1 THR A 663 5.676 -4.700 -8.197 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.871 -5.704 -8.018 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.939 -5.044 -6.757 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.517 -6.013 -6.302 1.00 0.00 H new ATOM 140 N ALA A 664 7.638 -1.180 -6.321 1.00 0.00 N ATOM 141 CA ALA A 664 7.440 0.299 -6.381 1.00 0.00 C ATOM 142 C ALA A 664 6.320 0.653 -7.366 1.00 0.00 C ATOM 143 O ALA A 664 6.074 -0.052 -8.325 1.00 0.00 O ATOM 144 CB ALA A 664 8.776 0.859 -6.867 1.00 0.00 C ATOM 0 H ALA A 664 8.407 -1.539 -6.886 1.00 0.00 H new ATOM 0 HA ALA A 664 7.150 0.712 -5.415 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.711 1.945 -6.938 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.562 0.587 -6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.009 0.445 -7.848 1.00 0.00 H new ATOM 150 N GLY A 665 5.643 1.744 -7.132 1.00 0.00 N ATOM 151 CA GLY A 665 4.540 2.154 -8.049 1.00 0.00 C ATOM 152 C GLY A 665 3.528 1.013 -8.176 1.00 0.00 C ATOM 153 O GLY A 665 2.946 0.801 -9.221 1.00 0.00 O ATOM 0 H GLY A 665 5.806 2.371 -6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.049 3.049 -7.666 1.00 0.00 H new ATOM 0 HA3 GLY A 665 4.943 2.407 -9.030 1.00 0.00 H new ATOM 157 N GLN A 666 3.313 0.278 -7.119 1.00 0.00 N ATOM 158 CA GLN A 666 2.337 -0.848 -7.179 1.00 0.00 C ATOM 159 C GLN A 666 0.918 -0.337 -6.907 1.00 0.00 C ATOM 160 O GLN A 666 0.714 0.821 -6.599 1.00 0.00 O ATOM 161 CB GLN A 666 2.780 -1.812 -6.079 1.00 0.00 C ATOM 162 CG GLN A 666 3.054 -3.190 -6.684 1.00 0.00 C ATOM 163 CD GLN A 666 1.749 -3.783 -7.215 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.331 -3.472 -8.312 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.084 -4.630 -6.479 1.00 0.00 N ATOM 0 H GLN A 666 3.771 0.408 -6.217 1.00 0.00 H new ATOM 0 HA GLN A 666 2.318 -1.326 -8.158 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.677 -1.434 -5.590 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.007 -1.887 -5.314 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.782 -3.106 -7.491 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.486 -3.850 -5.932 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.436 -4.891 -5.558 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.212 -5.032 -6.825 1.00 0.00 H new ATOM 174 N LEU A 667 -0.063 -1.191 -7.020 1.00 0.00 N ATOM 175 CA LEU A 667 -1.467 -0.754 -6.772 1.00 0.00 C ATOM 176 C LEU A 667 -2.164 -1.722 -5.812 1.00 0.00 C ATOM 177 O LEU A 667 -2.337 -2.889 -6.107 1.00 0.00 O ATOM 178 CB LEU A 667 -2.134 -0.781 -8.149 1.00 0.00 C ATOM 179 CG LEU A 667 -3.609 -0.380 -8.026 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.417 -1.553 -7.470 1.00 0.00 C ATOM 181 CD2 LEU A 667 -3.740 0.821 -7.086 1.00 0.00 C ATOM 0 H LEU A 667 0.047 -2.173 -7.273 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.520 0.233 -6.312 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.619 -0.099 -8.825 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.055 -1.779 -8.581 1.00 0.00 H new ATOM 0 HG LEU A 667 -3.991 -0.112 -9.011 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -5.465 -1.265 -7.384 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -4.330 -2.406 -8.143 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.034 -1.825 -6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.789 1.104 -7.001 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -3.354 0.556 -6.101 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.170 1.660 -7.486 1.00 0.00 H new ATOM 193 N VAL A 668 -2.570 -1.246 -4.665 1.00 0.00 N ATOM 194 CA VAL A 668 -3.257 -2.137 -3.686 1.00 0.00 C ATOM 195 C VAL A 668 -4.558 -1.489 -3.203 1.00 0.00 C ATOM 196 O VAL A 668 -4.885 -0.380 -3.574 1.00 0.00 O ATOM 197 CB VAL A 668 -2.269 -2.286 -2.526 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.866 -2.550 -3.078 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.253 -0.996 -1.702 1.00 0.00 C ATOM 0 H VAL A 668 -2.455 -0.278 -4.364 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.525 -3.100 -4.121 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.575 -3.121 -1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.164 -2.656 -2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.873 -3.467 -3.667 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.560 -1.716 -3.709 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.550 -1.101 -0.876 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.947 -0.163 -2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.251 -0.804 -1.307 1.00 0.00 H new ATOM 209 N THR A 669 -5.303 -2.172 -2.376 1.00 0.00 N ATOM 210 CA THR A 669 -6.580 -1.588 -1.868 1.00 0.00 C ATOM 211 C THR A 669 -6.767 -1.944 -0.389 1.00 0.00 C ATOM 212 O THR A 669 -6.817 -3.101 -0.023 1.00 0.00 O ATOM 213 CB THR A 669 -7.676 -2.225 -2.722 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.294 -3.549 -3.069 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.879 -1.401 -3.994 1.00 0.00 C ATOM 0 H THR A 669 -5.084 -3.106 -2.030 1.00 0.00 H new ATOM 0 HA THR A 669 -6.597 -0.500 -1.937 1.00 0.00 H new ATOM 0 HB THR A 669 -8.608 -2.251 -2.157 1.00 0.00 H new ATOM 0 HG1 THR A 669 -6.938 -4.005 -2.278 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.661 -1.857 -4.602 1.00 0.00 H new ATOM 0 HG22 THR A 669 -8.172 -0.386 -3.727 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.949 -1.372 -4.561 1.00 0.00 H new ATOM 287 N THR A 674 -7.994 2.634 -1.849 1.00 0.00 N ATOM 288 CA THR A 674 -7.083 2.352 -2.993 1.00 0.00 C ATOM 289 C THR A 674 -5.728 3.021 -2.750 1.00 0.00 C ATOM 290 O THR A 674 -5.645 4.213 -2.532 1.00 0.00 O ATOM 291 CB THR A 674 -7.778 2.961 -4.212 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.894 2.157 -4.570 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.797 3.025 -5.383 1.00 0.00 C ATOM 0 HA THR A 674 -6.895 1.287 -3.128 1.00 0.00 H new ATOM 0 HB THR A 674 -8.118 3.968 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.307 1.791 -3.760 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.294 3.459 -6.251 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.942 3.642 -5.108 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.455 2.019 -5.626 1.00 0.00 H new ATOM 301 N TYR A 675 -4.668 2.263 -2.772 1.00 0.00 N ATOM 302 CA TYR A 675 -3.323 2.859 -2.530 1.00 0.00 C ATOM 303 C TYR A 675 -2.374 2.532 -3.684 1.00 0.00 C ATOM 304 O TYR A 675 -2.685 1.743 -4.555 1.00 0.00 O ATOM 305 CB TYR A 675 -2.838 2.214 -1.233 1.00 0.00 C ATOM 306 CG TYR A 675 -3.358 3.007 -0.061 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.678 2.833 0.370 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.522 3.923 0.590 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.163 3.572 1.454 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.008 4.662 1.675 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.329 4.488 2.107 1.00 0.00 C ATOM 312 OH TYR A 675 -4.808 5.217 3.176 1.00 0.00 O ATOM 0 H TYR A 675 -4.674 1.258 -2.947 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.361 3.946 -2.459 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.186 1.183 -1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.749 2.184 -1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.322 2.128 -0.134 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.504 4.059 0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.181 3.436 1.788 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.364 5.367 2.179 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.101 5.805 3.514 1.00 0.00 H new ATOM 322 N LYS A 676 -1.219 3.137 -3.697 1.00 0.00 N ATOM 323 CA LYS A 676 -0.247 2.870 -4.793 1.00 0.00 C ATOM 324 C LYS A 676 1.176 2.801 -4.227 1.00 0.00 C ATOM 325 O LYS A 676 1.781 3.808 -3.921 1.00 0.00 O ATOM 326 CB LYS A 676 -0.393 4.058 -5.743 1.00 0.00 C ATOM 327 CG LYS A 676 -1.146 3.617 -7.000 1.00 0.00 C ATOM 328 CD LYS A 676 -2.478 4.364 -7.085 1.00 0.00 C ATOM 329 CE LYS A 676 -2.753 4.753 -8.539 1.00 0.00 C ATOM 330 NZ LYS A 676 -2.815 3.460 -9.277 1.00 0.00 N ATOM 0 H LYS A 676 -0.906 3.806 -2.994 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.434 1.921 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.930 4.868 -5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.590 4.445 -6.012 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.546 3.820 -7.887 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.321 2.541 -6.973 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.284 3.736 -6.707 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.448 5.255 -6.458 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -3.688 5.305 -8.630 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.965 5.395 -8.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.984 3.644 -10.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.915 2.952 -9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -3.590 2.880 -8.897 1.00 0.00 H new ATOM 344 N CYS A 677 1.713 1.620 -4.086 1.00 0.00 N ATOM 345 CA CYS A 677 3.096 1.492 -3.540 1.00 0.00 C ATOM 346 C CYS A 677 4.060 2.391 -4.321 1.00 0.00 C ATOM 347 O CYS A 677 3.891 2.620 -5.502 1.00 0.00 O ATOM 348 CB CYS A 677 3.464 0.019 -3.729 1.00 0.00 C ATOM 349 SG CYS A 677 4.075 -0.657 -2.165 1.00 0.00 S ATOM 0 H CYS A 677 1.256 0.740 -4.324 1.00 0.00 H new ATOM 0 HA CYS A 677 3.156 1.796 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.593 -0.544 -4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.226 -0.080 -4.502 1.00 0.00 H new ATOM 0 HG CYS A 677 3.104 -0.700 -1.302 1.00 0.00 H new ATOM 355 N LEU A 678 5.071 2.901 -3.670 1.00 0.00 N ATOM 356 CA LEU A 678 6.044 3.784 -4.373 1.00 0.00 C ATOM 357 C LEU A 678 7.447 3.175 -4.311 1.00 0.00 C ATOM 358 O LEU A 678 8.368 3.652 -4.944 1.00 0.00 O ATOM 359 CB LEU A 678 6.001 5.110 -3.612 1.00 0.00 C ATOM 360 CG LEU A 678 6.533 6.228 -4.508 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.361 7.048 -5.052 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.456 7.136 -3.694 1.00 0.00 C ATOM 0 H LEU A 678 5.265 2.744 -2.681 1.00 0.00 H new ATOM 0 HA LEU A 678 5.798 3.913 -5.427 1.00 0.00 H new ATOM 0 HB2 LEU A 678 4.979 5.332 -3.303 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.600 5.040 -2.704 1.00 0.00 H new ATOM 0 HG LEU A 678 7.089 5.794 -5.339 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.740 7.845 -5.691 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.702 6.401 -5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 678 4.804 7.482 -4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.836 7.934 -4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.900 7.570 -2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.291 6.552 -3.306 1.00 0.00 H new ATOM 374 N GLN A 679 7.619 2.126 -3.554 1.00 0.00 N ATOM 375 CA GLN A 679 8.964 1.492 -3.458 1.00 0.00 C ATOM 376 C GLN A 679 8.842 0.049 -2.949 1.00 0.00 C ATOM 377 O GLN A 679 7.892 -0.287 -2.270 1.00 0.00 O ATOM 378 CB GLN A 679 9.739 2.353 -2.461 1.00 0.00 C ATOM 379 CG GLN A 679 10.562 3.394 -3.222 1.00 0.00 C ATOM 380 CD GLN A 679 10.218 4.796 -2.712 1.00 0.00 C ATOM 381 OE1 GLN A 679 10.083 5.720 -3.488 1.00 0.00 O ATOM 382 NE2 GLN A 679 10.070 4.993 -1.431 1.00 0.00 N ATOM 0 H GLN A 679 6.888 1.681 -2.999 1.00 0.00 H new ATOM 0 HA GLN A 679 9.464 1.441 -4.425 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.049 2.848 -1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.394 1.727 -1.855 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.626 3.199 -3.089 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.356 3.324 -4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 679 10.183 4.217 -0.779 1.00 0.00 H new ATOM 0 HE22 GLN A 679 9.841 5.923 -1.081 1.00 0.00 H new ATOM 391 N PRO A 680 9.813 -0.761 -3.298 1.00 0.00 N ATOM 392 CA PRO A 680 9.819 -2.184 -2.875 1.00 0.00 C ATOM 393 C PRO A 680 9.844 -2.302 -1.350 1.00 0.00 C ATOM 394 O PRO A 680 10.792 -1.900 -0.709 1.00 0.00 O ATOM 395 CB PRO A 680 11.124 -2.709 -3.479 1.00 0.00 C ATOM 396 CG PRO A 680 11.821 -1.561 -4.236 1.00 0.00 C ATOM 397 CD PRO A 680 10.952 -0.301 -4.129 1.00 0.00 C ATOM 0 HA PRO A 680 8.936 -2.734 -3.199 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.775 -3.093 -2.694 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.919 -3.538 -4.157 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.809 -1.375 -3.814 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.967 -1.832 -5.282 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.489 0.523 -3.659 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.624 0.049 -5.108 1.00 0.00 H new ATOM 405 N HIS A 681 8.817 -2.857 -0.764 1.00 0.00 N ATOM 406 CA HIS A 681 8.797 -3.001 0.721 1.00 0.00 C ATOM 407 C HIS A 681 7.849 -4.130 1.135 1.00 0.00 C ATOM 408 O HIS A 681 7.200 -4.741 0.309 1.00 0.00 O ATOM 409 CB HIS A 681 8.301 -1.652 1.244 1.00 0.00 C ATOM 410 CG HIS A 681 9.384 -0.625 1.063 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.694 -0.859 1.450 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.373 0.634 0.518 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.413 0.232 1.128 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.656 1.173 0.558 1.00 0.00 N ATOM 0 H HIS A 681 7.994 -3.216 -1.247 1.00 0.00 H new ATOM 0 HA HIS A 681 9.777 -3.255 1.125 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.402 -1.349 0.708 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.032 -1.733 2.297 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.501 1.131 0.119 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.473 0.334 1.309 1.00 0.00 H new ATOM 0 HE2 HIS A 681 10.954 2.090 0.224 1.00 0.00 H new ATOM 422 N THR A 682 7.769 -4.417 2.406 1.00 0.00 N ATOM 423 CA THR A 682 6.869 -5.513 2.865 1.00 0.00 C ATOM 424 C THR A 682 5.758 -4.958 3.761 1.00 0.00 C ATOM 425 O THR A 682 6.015 -4.356 4.785 1.00 0.00 O ATOM 426 CB THR A 682 7.773 -6.459 3.659 1.00 0.00 C ATOM 427 OG1 THR A 682 8.672 -7.108 2.772 1.00 0.00 O ATOM 428 CG2 THR A 682 6.916 -7.503 4.375 1.00 0.00 C ATOM 0 H THR A 682 8.287 -3.941 3.145 1.00 0.00 H new ATOM 0 HA THR A 682 6.378 -6.015 2.032 1.00 0.00 H new ATOM 0 HB THR A 682 8.339 -5.889 4.396 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.253 -7.713 3.279 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.560 -8.177 4.940 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.227 -7.003 5.056 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.349 -8.075 3.640 1.00 0.00 H new ATOM 436 N SER A 683 4.523 -5.160 3.386 1.00 0.00 N ATOM 437 CA SER A 683 3.395 -4.649 4.218 1.00 0.00 C ATOM 438 C SER A 683 3.152 -5.586 5.405 1.00 0.00 C ATOM 439 O SER A 683 3.275 -6.790 5.290 1.00 0.00 O ATOM 440 CB SER A 683 2.187 -4.646 3.284 1.00 0.00 C ATOM 441 OG SER A 683 2.602 -4.256 1.982 1.00 0.00 O ATOM 0 H SER A 683 4.247 -5.657 2.539 1.00 0.00 H new ATOM 0 HA SER A 683 3.596 -3.659 4.628 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.735 -5.637 3.252 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.426 -3.960 3.657 1.00 0.00 H new ATOM 0 HG SER A 683 2.013 -4.665 1.315 1.00 0.00 H new ATOM 447 N LEU A 684 2.809 -5.046 6.542 1.00 0.00 N ATOM 448 CA LEU A 684 2.561 -5.915 7.728 1.00 0.00 C ATOM 449 C LEU A 684 1.508 -5.284 8.645 1.00 0.00 C ATOM 450 O LEU A 684 0.958 -4.240 8.351 1.00 0.00 O ATOM 451 CB LEU A 684 3.924 -6.029 8.430 1.00 0.00 C ATOM 452 CG LEU A 684 4.111 -4.891 9.442 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.548 -4.909 9.968 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.837 -3.546 8.765 1.00 0.00 C ATOM 0 H LEU A 684 2.690 -4.046 6.701 1.00 0.00 H new ATOM 0 HA LEU A 684 2.172 -6.895 7.452 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.997 -6.990 8.939 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.723 -5.999 7.690 1.00 0.00 H new ATOM 0 HG LEU A 684 3.415 -5.028 10.269 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.682 -4.101 10.687 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.745 -5.864 10.454 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.241 -4.775 9.138 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.971 -2.741 9.488 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.531 -3.408 7.935 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.814 -3.530 8.389 1.00 0.00 H new ATOM 466 N ALA A 685 1.225 -5.911 9.753 1.00 0.00 N ATOM 467 CA ALA A 685 0.210 -5.353 10.692 1.00 0.00 C ATOM 468 C ALA A 685 0.643 -3.967 11.174 1.00 0.00 C ATOM 469 O ALA A 685 1.255 -3.825 12.213 1.00 0.00 O ATOM 470 CB ALA A 685 0.170 -6.337 11.860 1.00 0.00 C ATOM 0 H ALA A 685 1.653 -6.788 10.050 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.767 -5.236 10.223 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.556 -5.996 12.598 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.118 -7.323 11.495 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.156 -6.395 12.321 1.00 0.00 H new ATOM 476 N GLY A 686 0.330 -2.943 10.426 1.00 0.00 N ATOM 477 CA GLY A 686 0.723 -1.568 10.845 1.00 0.00 C ATOM 478 C GLY A 686 0.734 -0.640 9.629 1.00 0.00 C ATOM 479 O GLY A 686 0.381 0.518 9.718 1.00 0.00 O ATOM 0 H GLY A 686 -0.180 -3.000 9.544 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.026 -1.193 11.594 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.709 -1.587 11.309 1.00 0.00 H new ATOM 483 N TRP A 687 1.141 -1.136 8.493 1.00 0.00 N ATOM 484 CA TRP A 687 1.179 -0.274 7.275 1.00 0.00 C ATOM 485 C TRP A 687 -0.184 -0.263 6.578 1.00 0.00 C ATOM 486 O TRP A 687 -0.270 -0.148 5.371 1.00 0.00 O ATOM 487 CB TRP A 687 2.235 -0.912 6.371 1.00 0.00 C ATOM 488 CG TRP A 687 3.598 -0.538 6.859 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.849 0.188 7.970 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.895 -0.856 6.276 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.216 0.336 8.110 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.904 -0.289 7.090 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.291 -1.573 5.132 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.257 -0.429 6.782 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.653 -1.716 4.818 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.634 -1.145 5.641 1.00 0.00 C ATOM 0 H TRP A 687 1.449 -2.099 8.354 1.00 0.00 H new ATOM 0 HA TRP A 687 1.415 0.762 7.517 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.122 -1.996 6.370 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.100 -0.577 5.343 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.103 0.588 8.640 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.662 0.845 8.874 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.543 -2.016 4.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.008 0.012 7.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.946 -2.269 3.938 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.679 -1.258 5.394 1.00 0.00 H new ATOM 507 N GLU A 688 -1.251 -0.380 7.321 1.00 0.00 N ATOM 508 CA GLU A 688 -2.599 -0.373 6.677 1.00 0.00 C ATOM 509 C GLU A 688 -3.117 1.066 6.530 1.00 0.00 C ATOM 510 O GLU A 688 -3.570 1.442 5.467 1.00 0.00 O ATOM 511 CB GLU A 688 -3.532 -1.203 7.580 1.00 0.00 C ATOM 512 CG GLU A 688 -2.727 -2.223 8.396 1.00 0.00 C ATOM 513 CD GLU A 688 -3.578 -3.471 8.638 1.00 0.00 C ATOM 514 OE1 GLU A 688 -3.781 -4.218 7.695 1.00 0.00 O ATOM 515 OE2 GLU A 688 -4.011 -3.659 9.763 1.00 0.00 O ATOM 0 H GLU A 688 -1.251 -0.479 8.336 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.555 -0.801 5.675 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.079 -0.542 8.252 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.272 -1.720 6.970 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.814 -2.490 7.864 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.425 -1.786 9.348 1.00 0.00 H new ATOM 522 N PRO A 689 -3.035 1.836 7.591 1.00 0.00 N ATOM 523 CA PRO A 689 -3.505 3.241 7.542 1.00 0.00 C ATOM 524 C PRO A 689 -2.569 4.083 6.668 1.00 0.00 C ATOM 525 O PRO A 689 -2.821 5.243 6.413 1.00 0.00 O ATOM 526 CB PRO A 689 -3.416 3.675 9.008 1.00 0.00 C ATOM 527 CG PRO A 689 -2.891 2.489 9.841 1.00 0.00 C ATOM 528 CD PRO A 689 -2.484 1.363 8.883 1.00 0.00 C ATOM 0 HA PRO A 689 -4.502 3.357 7.117 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.750 4.532 9.109 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.395 3.988 9.370 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -2.038 2.799 10.445 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.660 2.140 10.530 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.402 1.235 8.842 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.908 0.403 9.179 1.00 0.00 H new ATOM 536 N SER A 690 -1.489 3.503 6.215 1.00 0.00 N ATOM 537 CA SER A 690 -0.523 4.258 5.360 1.00 0.00 C ATOM 538 C SER A 690 0.177 5.347 6.185 1.00 0.00 C ATOM 539 O SER A 690 0.074 6.524 5.905 1.00 0.00 O ATOM 540 CB SER A 690 -1.369 4.867 4.236 1.00 0.00 C ATOM 541 OG SER A 690 -1.767 6.185 4.590 1.00 0.00 O ATOM 0 H SER A 690 -1.232 2.534 6.401 1.00 0.00 H new ATOM 0 HA SER A 690 0.265 3.619 4.961 1.00 0.00 H new ATOM 0 HB2 SER A 690 -0.797 4.887 3.308 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.248 4.249 4.055 1.00 0.00 H new ATOM 0 HG SER A 690 -2.349 6.151 5.378 1.00 0.00 H new ATOM 547 N ASN A 691 0.890 4.958 7.207 1.00 0.00 N ATOM 548 CA ASN A 691 1.595 5.966 8.054 1.00 0.00 C ATOM 549 C ASN A 691 2.920 6.384 7.409 1.00 0.00 C ATOM 550 O ASN A 691 3.653 7.190 7.948 1.00 0.00 O ATOM 551 CB ASN A 691 1.859 5.250 9.380 1.00 0.00 C ATOM 552 CG ASN A 691 0.538 4.750 9.965 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.474 5.415 9.869 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.508 3.596 10.573 1.00 0.00 N ATOM 0 H ASN A 691 1.016 3.987 7.493 1.00 0.00 H new ATOM 0 HA ASN A 691 1.005 6.874 8.181 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.539 4.413 9.224 1.00 0.00 H new ATOM 0 HB3 ASN A 691 2.345 5.929 10.081 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.366 3.251 10.969 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.359 3.039 10.652 1.00 0.00 H new ATOM 561 N VAL A 692 3.240 5.843 6.266 1.00 0.00 N ATOM 562 CA VAL A 692 4.525 6.213 5.602 1.00 0.00 C ATOM 563 C VAL A 692 4.277 6.616 4.143 1.00 0.00 C ATOM 564 O VAL A 692 4.435 5.813 3.247 1.00 0.00 O ATOM 565 CB VAL A 692 5.379 4.948 5.667 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.879 4.743 7.097 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.533 3.744 5.248 1.00 0.00 C ATOM 0 H VAL A 692 2.670 5.163 5.763 1.00 0.00 H new ATOM 0 HA VAL A 692 5.009 7.062 6.086 1.00 0.00 H new ATOM 0 HB VAL A 692 6.231 5.049 4.995 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.488 3.840 7.144 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.479 5.602 7.399 1.00 0.00 H new ATOM 0 HG13 VAL A 692 5.027 4.641 7.769 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.140 2.840 5.293 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.682 3.645 5.922 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.173 3.889 4.229 1.00 0.00 H new ATOM 577 N PRO A 693 3.897 7.855 3.951 1.00 0.00 N ATOM 578 CA PRO A 693 3.623 8.365 2.586 1.00 0.00 C ATOM 579 C PRO A 693 4.869 8.244 1.703 1.00 0.00 C ATOM 580 O PRO A 693 4.778 8.146 0.496 1.00 0.00 O ATOM 581 CB PRO A 693 3.272 9.834 2.840 1.00 0.00 C ATOM 582 CG PRO A 693 3.360 10.111 4.354 1.00 0.00 C ATOM 583 CD PRO A 693 3.724 8.806 5.074 1.00 0.00 C ATOM 0 HA PRO A 693 2.838 7.817 2.065 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.957 10.485 2.297 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.268 10.051 2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 693 4.111 10.875 4.555 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.409 10.494 4.724 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.636 8.908 5.663 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.937 8.487 5.758 1.00 0.00 H new ATOM 591 N ALA A 694 6.031 8.252 2.297 1.00 0.00 N ATOM 592 CA ALA A 694 7.281 8.141 1.490 1.00 0.00 C ATOM 593 C ALA A 694 7.196 6.949 0.534 1.00 0.00 C ATOM 594 O ALA A 694 7.627 7.021 -0.600 1.00 0.00 O ATOM 595 CB ALA A 694 8.398 7.928 2.514 1.00 0.00 C ATOM 0 H ALA A 694 6.170 8.330 3.304 1.00 0.00 H new ATOM 0 HA ALA A 694 7.452 9.025 0.876 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.353 7.837 1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.434 8.778 3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 694 8.204 7.017 3.080 1.00 0.00 H new ATOM 601 N LEU A 695 6.651 5.851 0.979 1.00 0.00 N ATOM 602 CA LEU A 695 6.552 4.659 0.085 1.00 0.00 C ATOM 603 C LEU A 695 5.088 4.235 -0.102 1.00 0.00 C ATOM 604 O LEU A 695 4.772 3.438 -0.962 1.00 0.00 O ATOM 605 CB LEU A 695 7.414 3.577 0.778 1.00 0.00 C ATOM 606 CG LEU A 695 6.567 2.509 1.493 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.529 3.163 2.405 1.00 0.00 C ATOM 608 CD2 LEU A 695 5.864 1.622 0.460 1.00 0.00 C ATOM 0 H LEU A 695 6.271 5.726 1.917 1.00 0.00 H new ATOM 0 HA LEU A 695 6.912 4.853 -0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 695 8.049 3.094 0.035 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.076 4.054 1.501 1.00 0.00 H new ATOM 0 HG LEU A 695 7.230 1.897 2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.941 2.390 2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 695 6.035 3.771 3.155 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.869 3.795 1.811 1.00 0.00 H new ATOM 0 HD21 LEU A 695 5.267 0.869 0.974 1.00 0.00 H new ATOM 0 HD22 LEU A 695 5.215 2.236 -0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 695 6.610 1.130 -0.165 1.00 0.00 H new ATOM 620 N TRP A 696 4.191 4.769 0.681 1.00 0.00 N ATOM 621 CA TRP A 696 2.754 4.397 0.527 1.00 0.00 C ATOM 622 C TRP A 696 1.963 5.580 -0.036 1.00 0.00 C ATOM 623 O TRP A 696 1.739 6.566 0.638 1.00 0.00 O ATOM 624 CB TRP A 696 2.267 4.050 1.935 1.00 0.00 C ATOM 625 CG TRP A 696 2.248 2.565 2.110 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.654 1.911 3.223 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.813 1.541 1.169 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.500 0.552 3.023 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.984 0.273 1.774 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.295 1.587 -0.138 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.652 -0.906 1.107 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.958 0.402 -0.812 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.138 -0.842 -0.190 1.00 0.00 C ATOM 0 H TRP A 696 4.389 5.445 1.419 1.00 0.00 H new ATOM 0 HA TRP A 696 2.620 3.562 -0.161 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.921 4.505 2.679 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.269 4.458 2.096 1.00 0.00 H new ATOM 0 HD1 TRP A 696 3.036 2.375 4.120 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.739 -0.158 3.715 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.156 2.540 -0.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.791 -1.862 1.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.558 0.449 -1.814 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.879 -1.750 -0.714 1.00 0.00 H new ATOM 644 N GLN A 697 1.536 5.489 -1.266 1.00 0.00 N ATOM 645 CA GLN A 697 0.756 6.609 -1.867 1.00 0.00 C ATOM 646 C GLN A 697 -0.739 6.278 -1.828 1.00 0.00 C ATOM 647 O GLN A 697 -1.126 5.130 -1.754 1.00 0.00 O ATOM 648 CB GLN A 697 1.250 6.705 -3.312 1.00 0.00 C ATOM 649 CG GLN A 697 0.662 7.954 -3.970 1.00 0.00 C ATOM 650 CD GLN A 697 1.615 9.133 -3.776 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.471 9.102 -2.914 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.503 10.180 -4.547 1.00 0.00 N ATOM 0 H GLN A 697 1.693 4.690 -1.880 1.00 0.00 H new ATOM 0 HA GLN A 697 0.891 7.548 -1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.339 6.748 -3.333 1.00 0.00 H new ATOM 0 HB3 GLN A 697 0.955 5.815 -3.868 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.500 7.775 -5.033 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.310 8.184 -3.534 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.785 10.206 -5.271 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.134 10.972 -4.426 1.00 0.00 H new ATOM 661 N LEU A 698 -1.583 7.272 -1.868 1.00 0.00 N ATOM 662 CA LEU A 698 -3.049 7.000 -1.827 1.00 0.00 C ATOM 663 C LEU A 698 -3.755 7.715 -2.982 1.00 0.00 C ATOM 664 O LEU A 698 -3.291 8.721 -3.477 1.00 0.00 O ATOM 665 CB LEU A 698 -3.516 7.561 -0.483 1.00 0.00 C ATOM 666 CG LEU A 698 -5.045 7.609 -0.445 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.600 6.192 -0.283 1.00 0.00 C ATOM 668 CD2 LEU A 698 -5.495 8.470 0.736 1.00 0.00 C ATOM 0 H LEU A 698 -1.323 8.257 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.275 5.938 -1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -3.142 6.939 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.108 8.561 -0.334 1.00 0.00 H new ATOM 0 HG LEU A 698 -5.418 8.039 -1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.689 6.229 -0.256 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.278 5.577 -1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -5.229 5.760 0.646 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -6.584 8.506 0.766 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -5.121 8.038 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -5.101 9.480 0.621 1.00 0.00 H new ATOM 680 N GLN A 699 -4.874 7.198 -3.411 1.00 0.00 N ATOM 681 CA GLN A 699 -5.611 7.847 -4.534 1.00 0.00 C ATOM 682 C GLN A 699 -7.114 7.588 -4.402 1.00 0.00 C ATOM 683 CB GLN A 699 -5.063 7.190 -5.802 1.00 0.00 C ATOM 684 CG GLN A 699 -3.617 7.638 -6.024 1.00 0.00 C ATOM 685 CD GLN A 699 -3.338 7.754 -7.522 1.00 0.00 C ATOM 686 OE1 GLN A 699 -4.201 7.495 -8.336 1.00 0.00 O ATOM 687 NE2 GLN A 699 -2.157 8.138 -7.923 1.00 0.00 N ATOM 0 H GLN A 699 -5.309 6.356 -3.034 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.475 8.928 -4.545 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.109 6.105 -5.711 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -5.676 7.464 -6.661 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -3.445 8.598 -5.537 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -2.931 6.923 -5.571 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -1.432 8.356 -7.239 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -1.959 8.221 -8.920 1.00 0.00 H new