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+ 170:sc= 0.767 (180deg=0) USER MOD Set 1.2: A 699 GLN : amide:sc= -1.05! C(o=-0.28!,f=-8.6!) USER MOD Set 2.1: A 675 TYR OH : rot -4:sc= 0.0904 USER MOD Set 2.2: A 690 SER OG : rot -68:sc= 0.469 USER MOD Set 3.1: A 663 THR OG1 : rot 180:sc= -0.107 USER MOD Set 3.2: A 666 GLN : amide:sc= -1.18 K(o=-1.3,f=-5.1!) USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= -0.52 X(o=-0.52,f=-0.12) USER MOD Single : A 660 THR OG1 : rot 109:sc= 0.336 USER MOD Single : A 662 TYR OH : rot 70:sc= -0.508 USER MOD Single : A 669 THR OG1 : rot 42:sc= 0.0268 USER MOD Single : A 674 THR OG1 : rot 43:sc= 0.862 USER MOD Single : A 677 CYS SG : rot -84:sc= 0.0774 USER MOD Single : A 679 GLN : amide:sc= -0.0944 K(o=-0.094,f=-1.7!) USER MOD Single : A 681 HIS : no HE2:sc= -5.49! C(o=-5.5!,f=-7.6!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -49:sc= 0.961 USER MOD Single : A 691 ASN : amide:sc= -3.72! C(o=-3.7!,f=-7.8!) USER MOD Single : A 697 GLN : amide:sc= -0.156 K(o=-0.16,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -4.924 -5.185 -1.256 1.00 0.00 N ATOM 11 CA TRP A 656 -3.771 -5.172 -0.312 1.00 0.00 C ATOM 12 C TRP A 656 -3.809 -6.416 0.583 1.00 0.00 C ATOM 13 O TRP A 656 -4.862 -6.883 0.966 1.00 0.00 O ATOM 14 CB TRP A 656 -3.954 -3.904 0.522 1.00 0.00 C ATOM 15 CG TRP A 656 -3.045 -3.954 1.707 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.716 -3.704 1.680 1.00 0.00 C ATOM 17 CD2 TRP A 656 -3.374 -4.271 3.089 1.00 0.00 C ATOM 18 NE1 TRP A 656 -1.208 -3.848 2.959 1.00 0.00 N ATOM 19 CE2 TRP A 656 -2.193 -4.196 3.862 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.573 -4.612 3.739 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -2.200 -4.452 5.235 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -4.585 -4.869 5.120 1.00 0.00 C ATOM 23 CH2 TRP A 656 -3.400 -4.790 5.865 1.00 0.00 C ATOM 0 HA TRP A 656 -2.812 -5.182 -0.830 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.734 -3.023 -0.082 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.990 -3.816 0.848 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.145 -3.436 0.804 1.00 0.00 H new ATOM 0 HE1 TRP A 656 -0.227 -3.714 3.204 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -5.491 -4.677 3.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -1.285 -4.389 5.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -5.512 -5.129 5.610 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -3.415 -4.990 6.926 1.00 0.00 H new ATOM 34 N GLN A 657 -2.667 -6.955 0.915 1.00 0.00 N ATOM 35 CA GLN A 657 -2.640 -8.169 1.782 1.00 0.00 C ATOM 36 C GLN A 657 -1.509 -8.064 2.812 1.00 0.00 C ATOM 37 O GLN A 657 -0.372 -7.808 2.473 1.00 0.00 O ATOM 38 CB GLN A 657 -2.383 -9.330 0.823 1.00 0.00 C ATOM 39 CG GLN A 657 -3.659 -9.635 0.037 1.00 0.00 C ATOM 40 CD GLN A 657 -4.337 -10.874 0.625 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.182 -11.966 0.115 1.00 0.00 O ATOM 42 NE2 GLN A 657 -5.089 -10.751 1.684 1.00 0.00 N ATOM 0 H GLN A 657 -1.753 -6.608 0.624 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.566 -8.296 2.342 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.573 -9.078 0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.067 -10.212 1.380 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.337 -8.782 0.078 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.421 -9.802 -1.013 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -5.220 -9.835 2.113 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -5.546 -11.571 2.083 1.00 0.00 H new ATOM 51 N VAL A 658 -1.815 -8.263 4.067 1.00 0.00 N ATOM 52 CA VAL A 658 -0.755 -8.174 5.116 1.00 0.00 C ATOM 53 C VAL A 658 0.319 -9.238 4.875 1.00 0.00 C ATOM 54 O VAL A 658 0.088 -10.230 4.214 1.00 0.00 O ATOM 55 CB VAL A 658 -1.475 -8.435 6.440 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.308 -7.210 6.819 1.00 0.00 C ATOM 57 CG2 VAL A 658 -2.393 -9.651 6.295 1.00 0.00 C ATOM 0 H VAL A 658 -2.750 -8.483 4.411 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.254 -7.206 5.110 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.738 -8.629 7.219 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.821 -7.397 7.763 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -1.654 -6.344 6.926 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -3.044 -7.015 6.039 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.905 -9.835 7.240 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -3.129 -9.460 5.514 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -1.799 -10.525 6.028 1.00 0.00 H new ATOM 67 N ASN A 659 1.495 -9.035 5.404 1.00 0.00 N ATOM 68 CA ASN A 659 2.583 -10.030 5.201 1.00 0.00 C ATOM 69 C ASN A 659 2.767 -10.296 3.706 1.00 0.00 C ATOM 70 O ASN A 659 2.746 -11.425 3.257 1.00 0.00 O ATOM 71 CB ASN A 659 2.109 -11.293 5.920 1.00 0.00 C ATOM 72 CG ASN A 659 3.293 -11.954 6.629 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.472 -13.153 6.548 1.00 0.00 O ATOM 74 ND2 ASN A 659 4.115 -11.216 7.326 1.00 0.00 N ATOM 0 H ASN A 659 1.748 -8.223 5.967 1.00 0.00 H new ATOM 0 HA ASN A 659 3.542 -9.685 5.587 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.333 -11.043 6.643 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.667 -11.987 5.205 1.00 0.00 H new ATOM 0 HD21 ASN A 659 4.908 -11.646 7.803 1.00 0.00 H new ATOM 0 HD22 ASN A 659 3.964 -10.209 7.394 1.00 0.00 H new ATOM 81 N THR A 660 2.943 -9.261 2.932 1.00 0.00 N ATOM 82 CA THR A 660 3.121 -9.453 1.465 1.00 0.00 C ATOM 83 C THR A 660 4.251 -8.562 0.942 1.00 0.00 C ATOM 84 O THR A 660 4.567 -7.542 1.521 1.00 0.00 O ATOM 85 CB THR A 660 1.782 -9.041 0.849 1.00 0.00 C ATOM 86 OG1 THR A 660 0.790 -9.998 1.195 1.00 0.00 O ATOM 87 CG2 THR A 660 1.916 -8.966 -0.673 1.00 0.00 C ATOM 0 H THR A 660 2.971 -8.293 3.251 1.00 0.00 H new ATOM 0 HA THR A 660 3.389 -10.479 1.213 1.00 0.00 H new ATOM 0 HB THR A 660 1.492 -8.062 1.231 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.171 -9.607 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.961 -8.672 -1.108 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.676 -8.230 -0.936 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.207 -9.942 -1.061 1.00 0.00 H new ATOM 95 N ALA A 661 4.860 -8.937 -0.147 1.00 0.00 N ATOM 96 CA ALA A 661 5.966 -8.107 -0.703 1.00 0.00 C ATOM 97 C ALA A 661 5.472 -7.317 -1.916 1.00 0.00 C ATOM 98 O ALA A 661 5.126 -7.877 -2.937 1.00 0.00 O ATOM 99 CB ALA A 661 7.048 -9.107 -1.114 1.00 0.00 C ATOM 0 H ALA A 661 4.641 -9.781 -0.676 1.00 0.00 H new ATOM 0 HA ALA A 661 6.340 -7.380 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.899 -8.570 -1.534 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.371 -9.673 -0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.646 -9.792 -1.861 1.00 0.00 H new ATOM 105 N TYR A 662 5.438 -6.016 -1.811 1.00 0.00 N ATOM 106 CA TYR A 662 4.968 -5.187 -2.957 1.00 0.00 C ATOM 107 C TYR A 662 6.158 -4.497 -3.628 1.00 0.00 C ATOM 108 O TYR A 662 7.189 -4.285 -3.020 1.00 0.00 O ATOM 109 CB TYR A 662 4.028 -4.152 -2.337 1.00 0.00 C ATOM 110 CG TYR A 662 2.684 -4.785 -2.075 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.068 -5.556 -3.067 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.051 -4.601 -0.838 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.820 -6.143 -2.825 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.803 -5.190 -0.596 1.00 0.00 C ATOM 115 CZ TYR A 662 0.188 -5.960 -1.590 1.00 0.00 C ATOM 116 OH TYR A 662 -1.043 -6.538 -1.353 1.00 0.00 O ATOM 0 H TYR A 662 5.715 -5.492 -0.981 1.00 0.00 H new ATOM 0 HA TYR A 662 4.470 -5.782 -3.723 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.451 -3.773 -1.407 1.00 0.00 H new ATOM 0 HB3 TYR A 662 3.916 -3.300 -3.007 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.556 -5.698 -4.020 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.525 -4.005 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.345 -6.737 -3.592 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.316 -5.050 0.357 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.940 -7.510 -1.282 1.00 0.00 H new ATOM 126 N THR A 663 6.026 -4.145 -4.876 1.00 0.00 N ATOM 127 CA THR A 663 7.151 -3.468 -5.581 1.00 0.00 C ATOM 128 C THR A 663 6.911 -1.957 -5.625 1.00 0.00 C ATOM 129 O THR A 663 5.898 -1.467 -5.167 1.00 0.00 O ATOM 130 CB THR A 663 7.141 -4.052 -6.994 1.00 0.00 C ATOM 131 OG1 THR A 663 5.808 -4.079 -7.483 1.00 0.00 O ATOM 132 CG2 THR A 663 7.708 -5.472 -6.967 1.00 0.00 C ATOM 0 H THR A 663 5.189 -4.296 -5.439 1.00 0.00 H new ATOM 0 HA THR A 663 8.107 -3.625 -5.081 1.00 0.00 H new ATOM 0 HB THR A 663 7.755 -3.433 -7.648 1.00 0.00 H new ATOM 0 HG1 THR A 663 5.799 -4.452 -8.389 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.700 -5.886 -7.975 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.731 -5.448 -6.593 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.097 -6.095 -6.314 1.00 0.00 H new ATOM 140 N ALA A 664 7.836 -1.217 -6.170 1.00 0.00 N ATOM 141 CA ALA A 664 7.659 0.262 -6.241 1.00 0.00 C ATOM 142 C ALA A 664 6.623 0.621 -7.310 1.00 0.00 C ATOM 143 O ALA A 664 6.698 0.173 -8.437 1.00 0.00 O ATOM 144 CB ALA A 664 9.033 0.806 -6.629 1.00 0.00 C ATOM 0 H ALA A 664 8.706 -1.571 -6.569 1.00 0.00 H new ATOM 0 HA ALA A 664 7.303 0.680 -5.299 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.987 1.893 -6.702 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.763 0.524 -5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.331 0.390 -7.591 1.00 0.00 H new ATOM 150 N GLY A 665 5.659 1.432 -6.967 1.00 0.00 N ATOM 151 CA GLY A 665 4.624 1.824 -7.966 1.00 0.00 C ATOM 152 C GLY A 665 3.590 0.705 -8.104 1.00 0.00 C ATOM 153 O GLY A 665 3.038 0.485 -9.164 1.00 0.00 O ATOM 0 H GLY A 665 5.544 1.840 -6.039 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.135 2.747 -7.654 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.092 2.021 -8.931 1.00 0.00 H new ATOM 157 N GLN A 666 3.321 0.000 -7.041 1.00 0.00 N ATOM 158 CA GLN A 666 2.317 -1.101 -7.115 1.00 0.00 C ATOM 159 C GLN A 666 0.921 -0.564 -6.791 1.00 0.00 C ATOM 160 O GLN A 666 0.772 0.485 -6.197 1.00 0.00 O ATOM 161 CB GLN A 666 2.762 -2.116 -6.060 1.00 0.00 C ATOM 162 CG GLN A 666 1.978 -3.417 -6.242 1.00 0.00 C ATOM 163 CD GLN A 666 2.196 -3.952 -7.659 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.526 -3.540 -8.585 1.00 0.00 O ATOM 165 NE2 GLN A 666 3.112 -4.857 -7.868 1.00 0.00 N ATOM 0 H GLN A 666 3.751 0.137 -6.126 1.00 0.00 H new ATOM 0 HA GLN A 666 2.263 -1.546 -8.109 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.831 -2.307 -6.152 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.595 -1.715 -5.060 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.304 -4.155 -5.509 1.00 0.00 H new ATOM 0 HG3 GLN A 666 0.916 -3.241 -6.068 1.00 0.00 H new ATOM 0 HE21 GLN A 666 3.674 -5.203 -7.090 1.00 0.00 H new ATOM 0 HE22 GLN A 666 3.266 -5.219 -8.809 1.00 0.00 H new ATOM 174 N LEU A 667 -0.103 -1.273 -7.175 1.00 0.00 N ATOM 175 CA LEU A 667 -1.486 -0.796 -6.886 1.00 0.00 C ATOM 176 C LEU A 667 -2.179 -1.745 -5.906 1.00 0.00 C ATOM 177 O LEU A 667 -2.480 -2.877 -6.230 1.00 0.00 O ATOM 178 CB LEU A 667 -2.203 -0.805 -8.238 1.00 0.00 C ATOM 179 CG LEU A 667 -3.603 -0.201 -8.083 1.00 0.00 C ATOM 180 CD1 LEU A 667 -4.515 -1.194 -7.360 1.00 0.00 C ATOM 181 CD2 LEU A 667 -3.515 1.094 -7.270 1.00 0.00 C ATOM 0 H LEU A 667 -0.044 -2.160 -7.675 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.492 0.194 -6.429 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.629 -0.235 -8.969 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.276 -1.825 -8.615 1.00 0.00 H new ATOM 0 HG LEU A 667 -4.013 0.015 -9.070 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -5.510 -0.762 -7.251 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -4.581 -2.115 -7.939 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.105 -1.413 -6.374 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.511 1.523 -7.160 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -3.102 0.878 -6.285 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -2.869 1.804 -7.786 1.00 0.00 H new ATOM 193 N VAL A 668 -2.439 -1.292 -4.711 1.00 0.00 N ATOM 194 CA VAL A 668 -3.119 -2.168 -3.715 1.00 0.00 C ATOM 195 C VAL A 668 -4.368 -1.469 -3.176 1.00 0.00 C ATOM 196 O VAL A 668 -4.551 -0.282 -3.356 1.00 0.00 O ATOM 197 CB VAL A 668 -2.091 -2.387 -2.596 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.705 -2.615 -3.205 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.047 -1.157 -1.683 1.00 0.00 C ATOM 0 H VAL A 668 -2.211 -0.354 -4.381 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.443 -3.114 -4.148 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.381 -3.261 -2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 668 0.022 -2.770 -2.408 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.731 -3.494 -3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.418 -1.743 -3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.316 -1.318 -0.891 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.763 -0.281 -2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.031 -0.996 -1.242 1.00 0.00 H new ATOM 209 N THR A 669 -5.226 -2.191 -2.513 1.00 0.00 N ATOM 210 CA THR A 669 -6.457 -1.556 -1.965 1.00 0.00 C ATOM 211 C THR A 669 -6.760 -2.109 -0.572 1.00 0.00 C ATOM 212 O THR A 669 -6.895 -3.301 -0.382 1.00 0.00 O ATOM 213 CB THR A 669 -7.571 -1.924 -2.946 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.394 -3.262 -3.382 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.523 -0.985 -4.152 1.00 0.00 C ATOM 0 H THR A 669 -5.130 -3.189 -2.327 1.00 0.00 H new ATOM 0 HA THR A 669 -6.352 -0.476 -1.862 1.00 0.00 H new ATOM 0 HB THR A 669 -8.537 -1.827 -2.450 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.146 -3.825 -2.619 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.317 -1.249 -4.850 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.660 0.044 -3.818 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.557 -1.080 -4.649 1.00 0.00 H new ATOM 287 N THR A 674 -7.906 2.871 -1.652 1.00 0.00 N ATOM 288 CA THR A 674 -6.994 2.787 -2.830 1.00 0.00 C ATOM 289 C THR A 674 -5.585 3.241 -2.435 1.00 0.00 C ATOM 290 O THR A 674 -5.404 4.297 -1.861 1.00 0.00 O ATOM 291 CB THR A 674 -7.594 3.740 -3.864 1.00 0.00 C ATOM 292 OG1 THR A 674 -9.004 3.795 -3.694 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.267 3.243 -5.272 1.00 0.00 C ATOM 0 HA THR A 674 -6.907 1.771 -3.216 1.00 0.00 H new ATOM 0 HB THR A 674 -7.172 4.736 -3.727 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.217 3.848 -2.739 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.696 3.924 -6.007 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.185 3.203 -5.402 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.686 2.247 -5.413 1.00 0.00 H new ATOM 301 N TYR A 675 -4.587 2.452 -2.732 1.00 0.00 N ATOM 302 CA TYR A 675 -3.197 2.849 -2.364 1.00 0.00 C ATOM 303 C TYR A 675 -2.218 2.517 -3.493 1.00 0.00 C ATOM 304 O TYR A 675 -2.455 1.641 -4.300 1.00 0.00 O ATOM 305 CB TYR A 675 -2.876 2.043 -1.108 1.00 0.00 C ATOM 306 CG TYR A 675 -3.388 2.791 0.098 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.658 3.869 0.612 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.596 2.416 0.696 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.135 4.571 1.725 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.074 3.118 1.809 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.344 4.196 2.323 1.00 0.00 C ATOM 312 OH TYR A 675 -4.815 4.889 3.419 1.00 0.00 O ATOM 0 H TYR A 675 -4.673 1.555 -3.210 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.110 3.922 -2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.338 1.058 -1.164 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.800 1.886 -1.026 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.726 4.159 0.150 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -5.160 1.585 0.299 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -2.571 5.402 2.122 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -6.006 2.828 2.271 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.158 5.565 3.686 1.00 0.00 H new ATOM 322 N LYS A 676 -1.119 3.223 -3.555 1.00 0.00 N ATOM 323 CA LYS A 676 -0.120 2.964 -4.631 1.00 0.00 C ATOM 324 C LYS A 676 1.287 2.841 -4.033 1.00 0.00 C ATOM 325 O LYS A 676 1.928 3.826 -3.727 1.00 0.00 O ATOM 326 CB LYS A 676 -0.205 4.189 -5.542 1.00 0.00 C ATOM 327 CG LYS A 676 -1.141 3.894 -6.716 1.00 0.00 C ATOM 328 CD LYS A 676 -2.427 4.708 -6.559 1.00 0.00 C ATOM 329 CE LYS A 676 -2.132 6.188 -6.819 1.00 0.00 C ATOM 330 NZ LYS A 676 -2.675 6.456 -8.180 1.00 0.00 N ATOM 0 H LYS A 676 -0.871 3.969 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.319 2.036 -5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.571 5.048 -4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.787 4.449 -5.912 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.652 4.145 -7.657 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.373 2.830 -6.751 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.184 4.349 -7.257 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.832 4.578 -5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.609 6.823 -6.072 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -1.062 6.391 -6.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.665 7.480 -8.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -2.088 5.972 -8.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -3.652 6.103 -8.240 1.00 0.00 H new ATOM 344 N CYS A 677 1.772 1.641 -3.872 1.00 0.00 N ATOM 345 CA CYS A 677 3.140 1.460 -3.300 1.00 0.00 C ATOM 346 C CYS A 677 4.171 2.210 -4.151 1.00 0.00 C ATOM 347 O CYS A 677 4.019 2.343 -5.348 1.00 0.00 O ATOM 348 CB CYS A 677 3.395 -0.046 -3.351 1.00 0.00 C ATOM 349 SG CYS A 677 4.698 -0.477 -2.171 1.00 0.00 S ATOM 0 H CYS A 677 1.283 0.778 -4.111 1.00 0.00 H new ATOM 0 HA CYS A 677 3.220 1.851 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.480 -0.589 -3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 677 3.689 -0.342 -4.358 1.00 0.00 H new ATOM 0 HG CYS A 677 5.861 -0.280 -2.718 1.00 0.00 H new ATOM 355 N LEU A 678 5.217 2.703 -3.542 1.00 0.00 N ATOM 356 CA LEU A 678 6.248 3.447 -4.322 1.00 0.00 C ATOM 357 C LEU A 678 7.615 2.766 -4.199 1.00 0.00 C ATOM 358 O LEU A 678 8.488 2.962 -5.022 1.00 0.00 O ATOM 359 CB LEU A 678 6.290 4.840 -3.692 1.00 0.00 C ATOM 360 CG LEU A 678 6.201 5.902 -4.790 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.285 7.037 -4.327 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.598 6.461 -5.073 1.00 0.00 C ATOM 0 H LEU A 678 5.401 2.623 -2.542 1.00 0.00 H new ATOM 0 HA LEU A 678 6.009 3.481 -5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.464 4.958 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.212 4.966 -3.124 1.00 0.00 H new ATOM 0 HG LEU A 678 5.797 5.454 -5.698 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.221 7.794 -5.108 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.290 6.641 -4.122 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.691 7.485 -3.420 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.536 7.218 -5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.001 6.910 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.253 5.654 -5.400 1.00 0.00 H new ATOM 374 N GLN A 679 7.813 1.974 -3.181 1.00 0.00 N ATOM 375 CA GLN A 679 9.133 1.297 -3.021 1.00 0.00 C ATOM 376 C GLN A 679 8.942 -0.192 -2.700 1.00 0.00 C ATOM 377 O GLN A 679 7.989 -0.565 -2.045 1.00 0.00 O ATOM 378 CB GLN A 679 9.806 2.015 -1.853 1.00 0.00 C ATOM 379 CG GLN A 679 10.081 3.469 -2.240 1.00 0.00 C ATOM 380 CD GLN A 679 11.396 3.552 -3.017 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.489 3.070 -4.129 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.424 4.145 -2.476 1.00 0.00 N ATOM 0 H GLN A 679 7.124 1.767 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 679 9.730 1.345 -3.932 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.166 1.977 -0.971 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.738 1.514 -1.593 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.263 3.855 -2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.135 4.090 -1.346 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.347 4.550 -1.543 1.00 0.00 H new ATOM 0 HE22 GLN A 679 13.305 4.204 -2.986 1.00 0.00 H new ATOM 391 N PRO A 680 9.862 -1.002 -3.173 1.00 0.00 N ATOM 392 CA PRO A 680 9.793 -2.464 -2.930 1.00 0.00 C ATOM 393 C PRO A 680 9.897 -2.765 -1.432 1.00 0.00 C ATOM 394 O PRO A 680 10.972 -2.770 -0.866 1.00 0.00 O ATOM 395 CB PRO A 680 11.022 -2.989 -3.679 1.00 0.00 C ATOM 396 CG PRO A 680 11.758 -1.797 -4.321 1.00 0.00 C ATOM 397 CD PRO A 680 11.009 -0.506 -3.969 1.00 0.00 C ATOM 0 HA PRO A 680 8.859 -2.918 -3.261 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.685 -3.517 -2.994 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.721 -3.704 -4.445 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.785 -1.748 -3.959 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.807 -1.922 -5.403 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.633 0.181 -3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.682 0.029 -4.861 1.00 0.00 H new ATOM 405 N HIS A 681 8.793 -3.019 -0.786 1.00 0.00 N ATOM 406 CA HIS A 681 8.840 -3.321 0.673 1.00 0.00 C ATOM 407 C HIS A 681 7.819 -4.404 1.024 1.00 0.00 C ATOM 408 O HIS A 681 7.143 -4.936 0.165 1.00 0.00 O ATOM 409 CB HIS A 681 8.485 -2.004 1.363 1.00 0.00 C ATOM 410 CG HIS A 681 9.584 -1.005 1.128 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.925 -1.338 1.255 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.560 0.321 0.773 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.644 -0.235 0.978 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.860 0.805 0.678 1.00 0.00 N ATOM 0 H HIS A 681 7.862 -3.031 -1.203 1.00 0.00 H new ATOM 0 HA HIS A 681 9.816 -3.694 0.985 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.541 -1.621 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.348 -2.166 2.432 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.298 -2.252 1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.666 0.901 0.594 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.723 -0.195 0.996 1.00 0.00 H new ATOM 422 N THR A 682 7.703 -4.735 2.280 1.00 0.00 N ATOM 423 CA THR A 682 6.727 -5.785 2.688 1.00 0.00 C ATOM 424 C THR A 682 5.628 -5.174 3.561 1.00 0.00 C ATOM 425 O THR A 682 5.895 -4.581 4.586 1.00 0.00 O ATOM 426 CB THR A 682 7.547 -6.795 3.490 1.00 0.00 C ATOM 427 OG1 THR A 682 8.670 -7.206 2.722 1.00 0.00 O ATOM 428 CG2 THR A 682 6.680 -8.012 3.821 1.00 0.00 C ATOM 0 H THR A 682 8.242 -4.324 3.042 1.00 0.00 H new ATOM 0 HA THR A 682 6.234 -6.246 1.832 1.00 0.00 H new ATOM 0 HB THR A 682 7.888 -6.333 4.416 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.198 -7.853 3.235 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.266 -8.731 4.393 1.00 0.00 H new ATOM 0 HG22 THR A 682 5.819 -7.696 4.410 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.337 -8.477 2.897 1.00 0.00 H new ATOM 436 N SER A 683 4.395 -5.320 3.164 1.00 0.00 N ATOM 437 CA SER A 683 3.280 -4.753 3.974 1.00 0.00 C ATOM 438 C SER A 683 3.010 -5.651 5.184 1.00 0.00 C ATOM 439 O SER A 683 3.177 -6.854 5.119 1.00 0.00 O ATOM 440 CB SER A 683 2.076 -4.740 3.033 1.00 0.00 C ATOM 441 OG SER A 683 1.520 -3.433 2.999 1.00 0.00 O ATOM 0 H SER A 683 4.111 -5.807 2.314 1.00 0.00 H new ATOM 0 HA SER A 683 3.504 -3.758 4.357 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.380 -5.045 2.031 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.328 -5.457 3.371 1.00 0.00 H new ATOM 0 HG SER A 683 1.395 -3.107 3.915 1.00 0.00 H new ATOM 447 N LEU A 684 2.596 -5.081 6.284 1.00 0.00 N ATOM 448 CA LEU A 684 2.320 -5.912 7.493 1.00 0.00 C ATOM 449 C LEU A 684 1.315 -5.208 8.414 1.00 0.00 C ATOM 450 O LEU A 684 0.798 -4.155 8.095 1.00 0.00 O ATOM 451 CB LEU A 684 3.678 -6.072 8.185 1.00 0.00 C ATOM 452 CG LEU A 684 4.012 -4.813 8.991 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.446 -4.912 9.515 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.884 -3.580 8.094 1.00 0.00 C ATOM 0 H LEU A 684 2.437 -4.080 6.398 1.00 0.00 H new ATOM 0 HA LEU A 684 1.880 -6.876 7.237 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.659 -6.940 8.844 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.454 -6.253 7.442 1.00 0.00 H new ATOM 0 HG LEU A 684 3.320 -4.725 9.829 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.686 -4.017 10.089 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.540 -5.790 10.155 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.135 -5.000 8.675 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.122 -2.685 8.669 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.575 -3.667 7.255 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.864 -3.508 7.717 1.00 0.00 H new ATOM 466 N ALA A 685 1.038 -5.789 9.551 1.00 0.00 N ATOM 467 CA ALA A 685 0.066 -5.166 10.498 1.00 0.00 C ATOM 468 C ALA A 685 0.612 -3.832 11.015 1.00 0.00 C ATOM 469 O ALA A 685 0.881 -3.671 12.188 1.00 0.00 O ATOM 470 CB ALA A 685 -0.069 -6.168 11.644 1.00 0.00 C ATOM 0 H ALA A 685 1.444 -6.670 9.866 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.893 -4.955 10.025 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.769 -5.782 12.385 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.438 -7.117 11.256 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.904 -6.321 12.110 1.00 0.00 H new ATOM 476 N GLY A 686 0.774 -2.877 10.144 1.00 0.00 N ATOM 477 CA GLY A 686 1.300 -1.552 10.573 1.00 0.00 C ATOM 478 C GLY A 686 1.143 -0.555 9.425 1.00 0.00 C ATOM 479 O GLY A 686 0.858 0.608 9.632 1.00 0.00 O ATOM 0 H GLY A 686 0.564 -2.957 9.149 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.761 -1.200 11.453 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.349 -1.638 10.856 1.00 0.00 H new ATOM 483 N TRP A 687 1.323 -1.004 8.211 1.00 0.00 N ATOM 484 CA TRP A 687 1.178 -0.081 7.048 1.00 0.00 C ATOM 485 C TRP A 687 -0.282 -0.040 6.589 1.00 0.00 C ATOM 486 O TRP A 687 -0.571 0.036 5.412 1.00 0.00 O ATOM 487 CB TRP A 687 2.067 -0.678 5.955 1.00 0.00 C ATOM 488 CG TRP A 687 3.505 -0.478 6.314 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.947 0.184 7.408 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.691 -0.932 5.601 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.331 0.164 7.413 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.835 -0.512 6.319 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.883 -1.661 4.413 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.126 -0.804 5.874 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.180 -1.956 3.962 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.298 -1.529 4.692 1.00 0.00 C ATOM 0 H TRP A 687 1.563 -1.967 7.975 1.00 0.00 H new ATOM 0 HA TRP A 687 1.465 0.942 7.292 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.855 -1.741 5.840 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.851 -0.204 4.997 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.322 0.651 8.155 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.908 0.595 8.135 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.028 -1.996 3.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.985 -0.472 6.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.317 -2.515 3.048 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.293 -1.761 4.341 1.00 0.00 H new ATOM 507 N GLU A 688 -1.204 -0.092 7.511 1.00 0.00 N ATOM 508 CA GLU A 688 -2.649 -0.059 7.122 1.00 0.00 C ATOM 509 C GLU A 688 -3.148 1.390 7.034 1.00 0.00 C ATOM 510 O GLU A 688 -3.776 1.759 6.061 1.00 0.00 O ATOM 511 CB GLU A 688 -3.424 -0.834 8.206 1.00 0.00 C ATOM 512 CG GLU A 688 -2.502 -1.824 8.931 1.00 0.00 C ATOM 513 CD GLU A 688 -3.346 -2.850 9.688 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.411 -3.189 9.198 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.913 -3.281 10.743 1.00 0.00 O ATOM 0 H GLU A 688 -1.024 -0.156 8.513 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.798 -0.512 6.142 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.851 -0.134 8.925 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.256 -1.371 7.751 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.856 -2.328 8.212 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.852 -1.290 9.624 1.00 0.00 H new ATOM 522 N PRO A 689 -2.857 2.177 8.045 1.00 0.00 N ATOM 523 CA PRO A 689 -3.293 3.593 8.048 1.00 0.00 C ATOM 524 C PRO A 689 -2.501 4.383 7.004 1.00 0.00 C ATOM 525 O PRO A 689 -2.740 5.554 6.785 1.00 0.00 O ATOM 526 CB PRO A 689 -2.930 4.053 9.464 1.00 0.00 C ATOM 527 CG PRO A 689 -2.285 2.872 10.213 1.00 0.00 C ATOM 528 CD PRO A 689 -2.091 1.715 9.226 1.00 0.00 C ATOM 0 HA PRO A 689 -4.347 3.733 7.807 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.241 4.897 9.423 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -3.821 4.394 9.991 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.327 3.171 10.638 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -2.918 2.559 11.043 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.039 1.553 8.991 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.478 0.775 9.620 1.00 0.00 H new ATOM 536 N SER A 690 -1.547 3.754 6.369 1.00 0.00 N ATOM 537 CA SER A 690 -0.728 4.471 5.354 1.00 0.00 C ATOM 538 C SER A 690 -0.077 5.694 5.997 1.00 0.00 C ATOM 539 O SER A 690 -0.086 6.778 5.449 1.00 0.00 O ATOM 540 CB SER A 690 -1.711 4.891 4.263 1.00 0.00 C ATOM 541 OG SER A 690 -2.266 6.158 4.589 1.00 0.00 O ATOM 0 H SER A 690 -1.301 2.774 6.511 1.00 0.00 H new ATOM 0 HA SER A 690 0.072 3.852 4.949 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.203 4.941 3.300 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.503 4.149 4.167 1.00 0.00 H new ATOM 0 HG SER A 690 -2.847 6.069 5.373 1.00 0.00 H new ATOM 547 N ASN A 691 0.486 5.525 7.162 1.00 0.00 N ATOM 548 CA ASN A 691 1.136 6.679 7.848 1.00 0.00 C ATOM 549 C ASN A 691 2.526 6.932 7.255 1.00 0.00 C ATOM 550 O ASN A 691 3.261 7.782 7.712 1.00 0.00 O ATOM 551 CB ASN A 691 1.244 6.259 9.314 1.00 0.00 C ATOM 552 CG ASN A 691 1.962 4.911 9.407 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.083 4.775 8.957 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.361 3.902 9.975 1.00 0.00 N ATOM 0 H ASN A 691 0.524 4.640 7.668 1.00 0.00 H new ATOM 0 HA ASN A 691 0.569 7.603 7.731 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.790 7.014 9.880 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.251 6.185 9.756 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.832 3.000 10.041 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.420 4.016 10.353 1.00 0.00 H new ATOM 561 N VAL A 692 2.885 6.201 6.235 1.00 0.00 N ATOM 562 CA VAL A 692 4.222 6.399 5.604 1.00 0.00 C ATOM 563 C VAL A 692 4.055 6.793 4.133 1.00 0.00 C ATOM 564 O VAL A 692 4.209 5.970 3.253 1.00 0.00 O ATOM 565 CB VAL A 692 4.939 5.049 5.717 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.575 4.922 7.100 1.00 0.00 C ATOM 567 CG2 VAL A 692 3.937 3.910 5.514 1.00 0.00 C ATOM 0 H VAL A 692 2.309 5.474 5.810 1.00 0.00 H new ATOM 0 HA VAL A 692 4.787 7.194 6.091 1.00 0.00 H new ATOM 0 HB VAL A 692 5.712 4.990 4.951 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.085 3.962 7.179 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.295 5.728 7.245 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.800 4.986 7.864 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.453 2.953 5.595 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.160 3.969 6.276 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.484 3.995 4.526 1.00 0.00 H new ATOM 577 N PRO A 693 3.740 8.046 3.912 1.00 0.00 N ATOM 578 CA PRO A 693 3.548 8.553 2.533 1.00 0.00 C ATOM 579 C PRO A 693 4.837 8.397 1.722 1.00 0.00 C ATOM 580 O PRO A 693 4.834 8.476 0.509 1.00 0.00 O ATOM 581 CB PRO A 693 3.217 10.031 2.762 1.00 0.00 C ATOM 582 CG PRO A 693 3.233 10.316 4.277 1.00 0.00 C ATOM 583 CD PRO A 693 3.561 9.014 5.019 1.00 0.00 C ATOM 0 HA PRO A 693 2.778 8.022 1.972 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.943 10.664 2.252 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.239 10.268 2.344 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.974 11.081 4.510 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.266 10.701 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.463 9.109 5.624 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.756 8.717 5.691 1.00 0.00 H new ATOM 591 N ALA A 694 5.940 8.179 2.384 1.00 0.00 N ATOM 592 CA ALA A 694 7.230 8.020 1.653 1.00 0.00 C ATOM 593 C ALA A 694 7.124 6.883 0.634 1.00 0.00 C ATOM 594 O ALA A 694 7.737 6.920 -0.414 1.00 0.00 O ATOM 595 CB ALA A 694 8.258 7.679 2.733 1.00 0.00 C ATOM 0 H ALA A 694 6.004 8.104 3.399 1.00 0.00 H new ATOM 0 HA ALA A 694 7.504 8.918 1.099 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.238 7.546 2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.305 8.490 3.460 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.965 6.758 3.236 1.00 0.00 H new ATOM 601 N LEU A 695 6.356 5.871 0.934 1.00 0.00 N ATOM 602 CA LEU A 695 6.221 4.734 -0.022 1.00 0.00 C ATOM 603 C LEU A 695 4.749 4.345 -0.198 1.00 0.00 C ATOM 604 O LEU A 695 4.421 3.464 -0.969 1.00 0.00 O ATOM 605 CB LEU A 695 7.002 3.584 0.616 1.00 0.00 C ATOM 606 CG LEU A 695 6.674 3.505 2.108 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.202 3.128 2.291 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.557 2.443 2.765 1.00 0.00 C ATOM 0 H LEU A 695 5.818 5.782 1.796 1.00 0.00 H new ATOM 0 HA LEU A 695 6.598 4.990 -1.012 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.748 2.643 0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.072 3.737 0.476 1.00 0.00 H new ATOM 0 HG LEU A 695 6.859 4.474 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.970 3.072 3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.572 3.883 1.821 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.014 2.160 1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 695 7.325 2.384 3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.370 1.475 2.299 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.606 2.711 2.636 1.00 0.00 H new ATOM 620 N TRP A 696 3.858 4.986 0.508 1.00 0.00 N ATOM 621 CA TRP A 696 2.413 4.639 0.369 1.00 0.00 C ATOM 622 C TRP A 696 1.611 5.861 -0.088 1.00 0.00 C ATOM 623 O TRP A 696 1.198 6.679 0.709 1.00 0.00 O ATOM 624 CB TRP A 696 1.973 4.201 1.767 1.00 0.00 C ATOM 625 CG TRP A 696 2.122 2.718 1.901 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.682 2.090 2.961 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.720 1.669 0.972 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.649 0.725 2.743 1.00 0.00 N ATOM 629 CE2 TRP A 696 2.066 0.415 1.532 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.096 1.679 -0.290 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.804 -0.783 0.867 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.830 0.475 -0.962 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.183 -0.753 -0.385 1.00 0.00 C ATOM 0 H TRP A 696 4.065 5.732 1.172 1.00 0.00 H new ATOM 0 HA TRP A 696 2.249 3.859 -0.374 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.574 4.706 2.523 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.936 4.489 1.939 1.00 0.00 H new ATOM 0 HD1 TRP A 696 3.089 2.576 3.835 1.00 0.00 H new ATOM 0 HE1 TRP A 696 3.012 0.032 3.398 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.820 2.619 -0.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 2.079 -1.726 1.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.350 0.495 -1.929 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.975 -1.675 -0.907 1.00 0.00 H new ATOM 644 N GLN A 697 1.379 5.984 -1.367 1.00 0.00 N ATOM 645 CA GLN A 697 0.597 7.147 -1.876 1.00 0.00 C ATOM 646 C GLN A 697 -0.851 6.723 -2.138 1.00 0.00 C ATOM 647 O GLN A 697 -1.143 6.038 -3.099 1.00 0.00 O ATOM 648 CB GLN A 697 1.285 7.551 -3.182 1.00 0.00 C ATOM 649 CG GLN A 697 0.356 8.455 -3.993 1.00 0.00 C ATOM 650 CD GLN A 697 0.011 9.700 -3.173 1.00 0.00 C ATOM 651 OE1 GLN A 697 0.852 10.239 -2.482 1.00 0.00 O ATOM 652 NE2 GLN A 697 -1.201 10.182 -3.219 1.00 0.00 N ATOM 0 H GLN A 697 1.697 5.329 -2.081 1.00 0.00 H new ATOM 0 HA GLN A 697 0.567 7.973 -1.165 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.219 8.071 -2.967 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.541 6.663 -3.760 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.837 8.744 -4.927 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.554 7.916 -4.256 1.00 0.00 H new ATOM 0 HE21 GLN A 697 -1.908 9.730 -3.799 1.00 0.00 H new ATOM 0 HE22 GLN A 697 -1.441 11.011 -2.675 1.00 0.00 H new ATOM 661 N LEU A 698 -1.760 7.113 -1.284 1.00 0.00 N ATOM 662 CA LEU A 698 -3.183 6.717 -1.484 1.00 0.00 C ATOM 663 C LEU A 698 -3.872 7.658 -2.478 1.00 0.00 C ATOM 664 O LEU A 698 -3.328 8.668 -2.875 1.00 0.00 O ATOM 665 CB LEU A 698 -3.817 6.804 -0.085 1.00 0.00 C ATOM 666 CG LEU A 698 -4.453 8.181 0.140 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.940 8.118 -0.213 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.297 8.578 1.610 1.00 0.00 C ATOM 0 H LEU A 698 -1.579 7.686 -0.460 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.282 5.717 -1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.573 6.027 0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.058 6.620 0.675 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.959 8.919 -0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.394 9.096 -0.054 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -6.054 7.831 -1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.434 7.382 0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.748 9.557 1.772 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.793 7.840 2.241 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -3.238 8.620 1.865 1.00 0.00 H new ATOM 680 N GLN A 699 -5.070 7.328 -2.878 1.00 0.00 N ATOM 681 CA GLN A 699 -5.800 8.198 -3.845 1.00 0.00 C ATOM 682 C GLN A 699 -7.311 8.010 -3.688 1.00 0.00 C ATOM 683 CB GLN A 699 -5.344 7.729 -5.226 1.00 0.00 C ATOM 684 CG GLN A 699 -5.750 6.269 -5.430 1.00 0.00 C ATOM 685 CD GLN A 699 -5.880 5.980 -6.927 1.00 0.00 C ATOM 686 OE1 GLN A 699 -5.139 5.184 -7.469 1.00 0.00 O ATOM 687 NE2 GLN A 699 -6.797 6.595 -7.620 1.00 0.00 N ATOM 0 H GLN A 699 -5.575 6.494 -2.577 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.592 9.256 -3.685 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.791 8.353 -6.000 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.263 7.833 -5.318 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.007 5.608 -4.984 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.696 6.070 -4.927 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -7.419 7.263 -7.164 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -6.893 6.408 -8.618 1.00 0.00 H new