USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 675 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 690 SER OG : rot -80:sc= -0.189! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 659 ASN : amide:sc= -0.313 K(o=-0.31,f=-3.2!) USER MOD Single : A 660 THR OG1 : rot 86:sc= 1.06 USER MOD Single : A 662 TYR OH : rot -20:sc= 0.0747 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0364 USER MOD Single : A 666 GLN : amide:sc= -0.812 K(o=-0.81,f=-5.7!) USER MOD Single : A 669 THR OG1 : rot 39:sc= -1.45! USER MOD Single : A 670 TYR OH : rot 43:sc= 1.39 USER MOD Single : A 671 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 673 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 674 THR OG1 : rot 180:sc= 0 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot 79:sc= 0.208 USER MOD Single : A 679 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.13) USER MOD Single : A 681 HIS : no HE2:sc= -6.25! C(o=-6.2!,f=-8.5!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 123:sc= 2.02 USER MOD Single : A 691 ASN : amide:sc= -0.688 X(o=-0.69,f=-0.78) USER MOD Single : A 697 GLN : amide:sc=-0.00743 X(o=-0.0074,f=-0.2) USER MOD Single : A 699 GLN : amide:sc= -1.44 X(o=-1.4,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -5.647 -4.767 -4.422 1.00 0.00 N ATOM 2 CA ALA A 655 -6.089 -5.289 -3.097 1.00 0.00 C ATOM 3 C ALA A 655 -4.891 -5.420 -2.153 1.00 0.00 C ATOM 4 O ALA A 655 -3.871 -5.981 -2.502 1.00 0.00 O ATOM 5 CB ALA A 655 -6.691 -6.663 -3.394 1.00 0.00 C ATOM 0 HA ALA A 655 -6.805 -4.627 -2.610 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.041 -7.115 -2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -7.529 -6.552 -4.082 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -5.933 -7.303 -3.846 1.00 0.00 H new ATOM 10 N TRP A 656 -5.004 -4.908 -0.958 1.00 0.00 N ATOM 11 CA TRP A 656 -3.868 -5.004 0.004 1.00 0.00 C ATOM 12 C TRP A 656 -3.933 -6.329 0.771 1.00 0.00 C ATOM 13 O TRP A 656 -4.988 -6.906 0.948 1.00 0.00 O ATOM 14 CB TRP A 656 -4.053 -3.823 0.957 1.00 0.00 C ATOM 15 CG TRP A 656 -2.981 -3.854 1.999 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.773 -3.255 1.887 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.996 -4.506 3.302 1.00 0.00 C ATOM 18 NE1 TRP A 656 -1.045 -3.499 3.037 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.756 -4.265 3.941 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.954 -5.277 3.986 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.476 -4.771 5.211 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.677 -5.786 5.265 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.440 -5.533 5.876 1.00 0.00 C ATOM 0 H TRP A 656 -5.832 -4.428 -0.606 1.00 0.00 H new ATOM 0 HA TRP A 656 -2.900 -4.975 -0.497 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.011 -2.885 0.404 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.035 -3.872 1.428 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.433 -2.680 1.038 1.00 0.00 H new ATOM 0 HE1 TRP A 656 -0.098 -3.155 3.198 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.909 -5.479 3.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.521 -4.575 5.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.420 -6.375 5.781 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.233 -5.927 6.860 1.00 0.00 H new ATOM 34 N GLN A 657 -2.812 -6.812 1.230 1.00 0.00 N ATOM 35 CA GLN A 657 -2.803 -8.096 1.988 1.00 0.00 C ATOM 36 C GLN A 657 -1.661 -8.090 3.007 1.00 0.00 C ATOM 37 O GLN A 657 -0.501 -8.044 2.651 1.00 0.00 O ATOM 38 CB GLN A 657 -2.578 -9.177 0.933 1.00 0.00 C ATOM 39 CG GLN A 657 -3.806 -9.266 0.023 1.00 0.00 C ATOM 40 CD GLN A 657 -3.934 -10.689 -0.525 1.00 0.00 C ATOM 41 OE1 GLN A 657 -2.945 -11.366 -0.726 1.00 0.00 O ATOM 42 NE2 GLN A 657 -5.118 -11.174 -0.779 1.00 0.00 N ATOM 0 H GLN A 657 -1.899 -6.372 1.113 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.727 -8.260 2.543 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.691 -8.945 0.343 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.399 -10.138 1.414 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.704 -8.997 0.579 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.715 -8.555 -0.799 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -5.949 -10.606 -0.611 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -5.213 -12.121 -1.146 1.00 0.00 H new ATOM 51 N VAL A 658 -1.981 -8.130 4.270 1.00 0.00 N ATOM 52 CA VAL A 658 -0.911 -8.120 5.308 1.00 0.00 C ATOM 53 C VAL A 658 0.175 -9.143 4.970 1.00 0.00 C ATOM 54 O VAL A 658 -0.057 -10.108 4.269 1.00 0.00 O ATOM 55 CB VAL A 658 -1.612 -8.494 6.612 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.116 -9.936 6.528 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.624 -8.368 7.774 1.00 0.00 C ATOM 0 H VAL A 658 -2.935 -8.169 4.629 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.419 -7.150 5.375 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.456 -7.824 6.775 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.616 -10.201 7.459 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.819 -10.028 5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.273 -10.607 6.365 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.122 -8.635 8.706 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.219 -9.039 7.609 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.264 -7.341 7.836 1.00 0.00 H new ATOM 67 N ASN A 659 1.360 -8.933 5.468 1.00 0.00 N ATOM 68 CA ASN A 659 2.478 -9.881 5.189 1.00 0.00 C ATOM 69 C ASN A 659 2.606 -10.129 3.684 1.00 0.00 C ATOM 70 O ASN A 659 2.499 -11.246 3.217 1.00 0.00 O ATOM 71 CB ASN A 659 2.099 -11.170 5.919 1.00 0.00 C ATOM 72 CG ASN A 659 3.025 -11.365 7.122 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.068 -10.749 7.206 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.685 -12.202 8.063 1.00 0.00 N ATOM 0 H ASN A 659 1.606 -8.140 6.061 1.00 0.00 H new ATOM 0 HA ASN A 659 3.439 -9.492 5.525 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.061 -11.122 6.249 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.179 -12.021 5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.295 -12.339 8.869 1.00 0.00 H new ATOM 0 HD22 ASN A 659 1.809 -12.720 7.993 1.00 0.00 H new ATOM 81 N THR A 660 2.840 -9.096 2.919 1.00 0.00 N ATOM 82 CA THR A 660 2.982 -9.277 1.445 1.00 0.00 C ATOM 83 C THR A 660 4.103 -8.382 0.907 1.00 0.00 C ATOM 84 O THR A 660 4.238 -7.239 1.295 1.00 0.00 O ATOM 85 CB THR A 660 1.633 -8.858 0.859 1.00 0.00 C ATOM 86 OG1 THR A 660 0.617 -9.724 1.346 1.00 0.00 O ATOM 87 CG2 THR A 660 1.689 -8.943 -0.666 1.00 0.00 C ATOM 0 H THR A 660 2.939 -8.136 3.250 1.00 0.00 H new ATOM 0 HA THR A 660 3.239 -10.302 1.179 1.00 0.00 H new ATOM 0 HB THR A 660 1.411 -7.833 1.156 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.295 -9.396 2.211 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.727 -8.644 -1.083 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.468 -8.278 -1.039 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.912 -9.967 -0.965 1.00 0.00 H new ATOM 95 N ALA A 661 4.906 -8.893 0.015 1.00 0.00 N ATOM 96 CA ALA A 661 6.015 -8.070 -0.547 1.00 0.00 C ATOM 97 C ALA A 661 5.517 -7.270 -1.754 1.00 0.00 C ATOM 98 O ALA A 661 4.936 -7.812 -2.673 1.00 0.00 O ATOM 99 CB ALA A 661 7.081 -9.081 -0.974 1.00 0.00 C ATOM 0 H ALA A 661 4.843 -9.844 -0.349 1.00 0.00 H new ATOM 0 HA ALA A 661 6.403 -7.350 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.934 -8.552 -1.400 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.406 -9.655 -0.106 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.663 -9.757 -1.721 1.00 0.00 H new ATOM 105 N TYR A 662 5.740 -5.983 -1.759 1.00 0.00 N ATOM 106 CA TYR A 662 5.276 -5.152 -2.908 1.00 0.00 C ATOM 107 C TYR A 662 6.464 -4.466 -3.586 1.00 0.00 C ATOM 108 O TYR A 662 7.463 -4.166 -2.960 1.00 0.00 O ATOM 109 CB TYR A 662 4.339 -4.110 -2.293 1.00 0.00 C ATOM 110 CG TYR A 662 3.107 -4.789 -1.746 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.510 -5.838 -2.454 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.561 -4.368 -0.528 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.368 -6.465 -1.945 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.418 -4.994 -0.019 1.00 0.00 C ATOM 115 CZ TYR A 662 0.821 -6.042 -0.727 1.00 0.00 C ATOM 116 OH TYR A 662 -0.306 -6.660 -0.224 1.00 0.00 O ATOM 0 H TYR A 662 6.222 -5.472 -1.019 1.00 0.00 H new ATOM 0 HA TYR A 662 4.779 -5.751 -3.671 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.852 -3.571 -1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.056 -3.373 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.931 -6.164 -3.394 1.00 0.00 H new ATOM 0 HD2 TYR A 662 3.022 -3.559 0.019 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.908 -7.275 -2.491 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.997 -4.668 0.921 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.774 -7.126 -0.948 1.00 0.00 H new ATOM 126 N THR A 663 6.359 -4.209 -4.861 1.00 0.00 N ATOM 127 CA THR A 663 7.474 -3.536 -5.587 1.00 0.00 C ATOM 128 C THR A 663 7.122 -2.065 -5.829 1.00 0.00 C ATOM 129 O THR A 663 5.971 -1.712 -5.983 1.00 0.00 O ATOM 130 CB THR A 663 7.590 -4.286 -6.915 1.00 0.00 C ATOM 131 OG1 THR A 663 6.302 -4.401 -7.503 1.00 0.00 O ATOM 132 CG2 THR A 663 8.165 -5.682 -6.669 1.00 0.00 C ATOM 0 H THR A 663 5.546 -4.437 -5.433 1.00 0.00 H new ATOM 0 HA THR A 663 8.409 -3.555 -5.028 1.00 0.00 H new ATOM 0 HB THR A 663 8.251 -3.737 -7.586 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.373 -4.880 -8.355 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.247 -6.214 -7.617 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.153 -5.594 -6.216 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.506 -6.234 -5.999 1.00 0.00 H new ATOM 140 N ALA A 664 8.103 -1.203 -5.862 1.00 0.00 N ATOM 141 CA ALA A 664 7.813 0.242 -6.091 1.00 0.00 C ATOM 142 C ALA A 664 6.902 0.414 -7.310 1.00 0.00 C ATOM 143 O ALA A 664 7.184 -0.083 -8.381 1.00 0.00 O ATOM 144 CB ALA A 664 9.175 0.886 -6.349 1.00 0.00 C ATOM 0 H ALA A 664 9.089 -1.436 -5.741 1.00 0.00 H new ATOM 0 HA ALA A 664 7.300 0.697 -5.243 1.00 0.00 H new ATOM 0 HB1 ALA A 664 9.045 1.953 -6.527 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.817 0.739 -5.481 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.635 0.426 -7.223 1.00 0.00 H new ATOM 150 N GLY A 665 5.813 1.117 -7.157 1.00 0.00 N ATOM 151 CA GLY A 665 4.889 1.321 -8.309 1.00 0.00 C ATOM 152 C GLY A 665 3.718 0.342 -8.211 1.00 0.00 C ATOM 153 O GLY A 665 3.022 0.093 -9.176 1.00 0.00 O ATOM 0 H GLY A 665 5.523 1.559 -6.285 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.519 2.346 -8.313 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.423 1.171 -9.247 1.00 0.00 H new ATOM 157 N GLN A 666 3.493 -0.214 -7.053 1.00 0.00 N ATOM 158 CA GLN A 666 2.364 -1.175 -6.895 1.00 0.00 C ATOM 159 C GLN A 666 1.088 -0.425 -6.504 1.00 0.00 C ATOM 160 O GLN A 666 1.081 0.783 -6.379 1.00 0.00 O ATOM 161 CB GLN A 666 2.799 -2.116 -5.771 1.00 0.00 C ATOM 162 CG GLN A 666 2.996 -3.526 -6.332 1.00 0.00 C ATOM 163 CD GLN A 666 1.640 -4.118 -6.717 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.978 -3.621 -7.606 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.195 -5.169 -6.082 1.00 0.00 N ATOM 0 H GLN A 666 4.041 -0.045 -6.210 1.00 0.00 H new ATOM 0 HA GLN A 666 2.147 -1.716 -7.816 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.726 -1.759 -5.322 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.047 -2.129 -4.982 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.651 -3.494 -7.203 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.483 -4.159 -5.590 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.750 -5.587 -5.335 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.292 -5.572 -6.333 1.00 0.00 H new ATOM 174 N LEU A 667 0.008 -1.131 -6.308 1.00 0.00 N ATOM 175 CA LEU A 667 -1.264 -0.455 -5.922 1.00 0.00 C ATOM 176 C LEU A 667 -2.132 -1.398 -5.084 1.00 0.00 C ATOM 177 O LEU A 667 -2.570 -2.431 -5.548 1.00 0.00 O ATOM 178 CB LEU A 667 -1.955 -0.122 -7.244 1.00 0.00 C ATOM 179 CG LEU A 667 -3.045 0.924 -7.001 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.664 1.342 -8.336 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.131 0.329 -6.101 1.00 0.00 C ATOM 0 H LEU A 667 -0.049 -2.145 -6.398 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.090 0.436 -5.319 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.227 0.256 -7.962 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.391 -1.023 -7.676 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.606 1.796 -6.517 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.440 2.087 -8.160 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.892 1.767 -8.978 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.102 0.470 -8.823 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.908 1.074 -5.927 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.567 -0.544 -6.586 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.692 0.034 -5.148 1.00 0.00 H new ATOM 193 N VAL A 668 -2.382 -1.050 -3.851 1.00 0.00 N ATOM 194 CA VAL A 668 -3.220 -1.927 -2.983 1.00 0.00 C ATOM 195 C VAL A 668 -4.503 -1.196 -2.579 1.00 0.00 C ATOM 196 O VAL A 668 -4.606 0.007 -2.703 1.00 0.00 O ATOM 197 CB VAL A 668 -2.356 -2.215 -1.756 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.957 -2.643 -2.204 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.250 -0.951 -0.898 1.00 0.00 C ATOM 0 H VAL A 668 -2.043 -0.197 -3.407 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.522 -2.843 -3.490 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.812 -3.015 -1.172 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.341 -2.848 -1.328 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.030 -3.543 -2.815 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.502 -1.843 -2.788 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.634 -1.156 -0.023 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.795 -0.151 -1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.246 -0.645 -0.577 1.00 0.00 H new ATOM 209 N THR A 669 -5.481 -1.911 -2.097 1.00 0.00 N ATOM 210 CA THR A 669 -6.752 -1.248 -1.686 1.00 0.00 C ATOM 211 C THR A 669 -7.283 -1.872 -0.394 1.00 0.00 C ATOM 212 O THR A 669 -7.465 -3.071 -0.302 1.00 0.00 O ATOM 213 CB THR A 669 -7.723 -1.496 -2.842 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.947 -2.893 -2.980 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.127 -0.941 -4.136 1.00 0.00 C ATOM 0 H THR A 669 -5.457 -2.923 -1.970 1.00 0.00 H new ATOM 0 HA THR A 669 -6.616 -0.184 -1.490 1.00 0.00 H new ATOM 0 HB THR A 669 -8.670 -0.996 -2.637 1.00 0.00 H new ATOM 0 HG1 THR A 669 -8.001 -3.305 -2.092 1.00 0.00 H new ATOM 0 HG21 THR A 669 -7.818 -1.117 -4.960 1.00 0.00 H new ATOM 0 HG22 THR A 669 -6.957 0.130 -4.028 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.180 -1.440 -4.344 1.00 0.00 H new ATOM 223 N TYR A 670 -7.532 -1.072 0.605 1.00 0.00 N ATOM 224 CA TYR A 670 -8.050 -1.625 1.887 1.00 0.00 C ATOM 225 C TYR A 670 -9.579 -1.684 1.858 1.00 0.00 C ATOM 226 O TYR A 670 -10.192 -1.451 0.835 1.00 0.00 O ATOM 227 CB TYR A 670 -7.567 -0.655 2.965 1.00 0.00 C ATOM 228 CG TYR A 670 -6.060 -0.690 3.027 1.00 0.00 C ATOM 229 CD1 TYR A 670 -5.413 -1.610 3.862 1.00 0.00 C ATOM 230 CD2 TYR A 670 -5.309 0.193 2.247 1.00 0.00 C ATOM 231 CE1 TYR A 670 -4.015 -1.643 3.916 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.910 0.161 2.301 1.00 0.00 C ATOM 233 CZ TYR A 670 -3.263 -0.757 3.135 1.00 0.00 C ATOM 234 OH TYR A 670 -1.884 -0.790 3.187 1.00 0.00 O ATOM 0 H TYR A 670 -7.399 -0.061 0.589 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.698 -2.640 2.070 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.910 0.355 2.742 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.989 -0.928 3.932 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.993 -2.294 4.464 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.808 0.901 1.602 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -3.516 -2.352 4.560 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -3.331 0.845 1.699 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.579 -1.721 3.185 1.00 0.00 H new ATOM 244 N ASN A 671 -10.186 -2.001 2.977 1.00 0.00 N ATOM 245 CA ASN A 671 -11.680 -2.096 3.053 1.00 0.00 C ATOM 246 C ASN A 671 -12.351 -1.148 2.057 1.00 0.00 C ATOM 247 O ASN A 671 -13.351 -1.477 1.450 1.00 0.00 O ATOM 248 CB ASN A 671 -12.024 -1.693 4.486 1.00 0.00 C ATOM 249 CG ASN A 671 -13.257 -2.466 4.955 1.00 0.00 C ATOM 250 OD1 ASN A 671 -14.259 -2.509 4.268 1.00 0.00 O ATOM 251 ND2 ASN A 671 -13.228 -3.083 6.104 1.00 0.00 N ATOM 0 H ASN A 671 -9.703 -2.201 3.853 1.00 0.00 H new ATOM 0 HA ASN A 671 -12.032 -3.097 2.803 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -11.181 -1.900 5.145 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.213 -0.621 4.537 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -14.046 -3.601 6.425 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -12.388 -3.047 6.681 1.00 0.00 H new ATOM 258 N GLY A 672 -11.811 0.026 1.880 1.00 0.00 N ATOM 259 CA GLY A 672 -12.423 0.987 0.920 1.00 0.00 C ATOM 260 C GLY A 672 -11.445 2.128 0.651 1.00 0.00 C ATOM 261 O GLY A 672 -11.815 3.286 0.638 1.00 0.00 O ATOM 0 H GLY A 672 -10.974 0.361 2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -12.671 0.479 -0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.355 1.380 1.326 1.00 0.00 H new ATOM 265 N LYS A 673 -10.196 1.815 0.441 1.00 0.00 N ATOM 266 CA LYS A 673 -9.198 2.894 0.179 1.00 0.00 C ATOM 267 C LYS A 673 -8.250 2.489 -0.954 1.00 0.00 C ATOM 268 O LYS A 673 -8.008 1.323 -1.190 1.00 0.00 O ATOM 269 CB LYS A 673 -8.430 3.044 1.490 1.00 0.00 C ATOM 270 CG LYS A 673 -9.375 3.550 2.582 1.00 0.00 C ATOM 271 CD LYS A 673 -9.798 4.985 2.263 1.00 0.00 C ATOM 272 CE LYS A 673 -10.478 5.603 3.487 1.00 0.00 C ATOM 273 NZ LYS A 673 -9.496 6.592 4.013 1.00 0.00 N ATOM 0 H LYS A 673 -9.823 0.865 0.439 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.673 3.825 -0.130 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -7.999 2.087 1.783 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.601 3.740 1.360 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.252 2.906 2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -8.880 3.512 3.553 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -8.928 5.577 1.980 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -10.480 4.994 1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -11.417 6.085 3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -10.713 4.844 4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -9.890 7.059 4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -8.614 6.103 4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -9.297 7.305 3.283 1.00 0.00 H new ATOM 287 N THR A 674 -7.711 3.453 -1.654 1.00 0.00 N ATOM 288 CA THR A 674 -6.776 3.136 -2.773 1.00 0.00 C ATOM 289 C THR A 674 -5.359 3.602 -2.421 1.00 0.00 C ATOM 290 O THR A 674 -5.160 4.704 -1.949 1.00 0.00 O ATOM 291 CB THR A 674 -7.314 3.923 -3.968 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.488 3.290 -4.459 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.255 3.969 -5.072 1.00 0.00 C ATOM 0 H THR A 674 -7.878 4.447 -1.499 1.00 0.00 H new ATOM 0 HA THR A 674 -6.720 2.067 -2.978 1.00 0.00 H new ATOM 0 HB THR A 674 -7.552 4.940 -3.656 1.00 0.00 H new ATOM 0 HG1 THR A 674 -8.836 3.794 -5.224 1.00 0.00 H new ATOM 0 HG21 THR A 674 -6.641 4.530 -5.923 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.356 4.455 -4.694 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.013 2.954 -5.387 1.00 0.00 H new ATOM 301 N TYR A 675 -4.376 2.771 -2.647 1.00 0.00 N ATOM 302 CA TYR A 675 -2.974 3.167 -2.323 1.00 0.00 C ATOM 303 C TYR A 675 -2.024 2.747 -3.447 1.00 0.00 C ATOM 304 O TYR A 675 -2.321 1.868 -4.231 1.00 0.00 O ATOM 305 CB TYR A 675 -2.641 2.425 -1.030 1.00 0.00 C ATOM 306 CG TYR A 675 -3.359 3.088 0.118 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.817 4.230 0.720 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.569 2.563 0.578 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.488 4.844 1.784 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.240 3.177 1.641 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.700 4.318 2.244 1.00 0.00 C ATOM 312 OH TYR A 675 -5.361 4.924 3.293 1.00 0.00 O ATOM 0 H TYR A 675 -4.483 1.836 -3.041 1.00 0.00 H new ATOM 0 HA TYR A 675 -2.868 4.246 -2.212 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -2.941 1.380 -1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.565 2.435 -0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.882 4.637 0.364 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -4.987 1.682 0.113 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -3.070 5.724 2.250 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -6.175 2.770 1.996 1.00 0.00 H new ATOM 0 HH TYR A 675 -6.187 4.433 3.486 1.00 0.00 H new ATOM 322 N LYS A 676 -0.884 3.375 -3.527 1.00 0.00 N ATOM 323 CA LYS A 676 0.092 3.024 -4.597 1.00 0.00 C ATOM 324 C LYS A 676 1.498 2.887 -4.003 1.00 0.00 C ATOM 325 O LYS A 676 2.142 3.864 -3.678 1.00 0.00 O ATOM 326 CB LYS A 676 0.035 4.198 -5.575 1.00 0.00 C ATOM 327 CG LYS A 676 -0.558 3.730 -6.905 1.00 0.00 C ATOM 328 CD LYS A 676 -1.840 4.513 -7.194 1.00 0.00 C ATOM 329 CE LYS A 676 -2.141 4.466 -8.693 1.00 0.00 C ATOM 330 NZ LYS A 676 -1.450 5.658 -9.261 1.00 0.00 N ATOM 0 H LYS A 676 -0.585 4.118 -2.896 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.142 2.076 -5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.571 5.002 -5.158 1.00 0.00 H new ATOM 0 HB3 LYS A 676 1.035 4.601 -5.733 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.162 3.880 -7.710 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.772 2.662 -6.864 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -2.672 4.089 -6.632 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -1.729 5.547 -6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -1.771 3.544 -9.141 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -3.214 4.504 -8.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -1.610 5.695 -10.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -1.828 6.521 -8.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -0.430 5.591 -9.072 1.00 0.00 H new ATOM 344 N CYS A 677 1.977 1.683 -3.858 1.00 0.00 N ATOM 345 CA CYS A 677 3.340 1.488 -3.285 1.00 0.00 C ATOM 346 C CYS A 677 4.386 2.179 -4.163 1.00 0.00 C ATOM 347 O CYS A 677 4.385 2.042 -5.370 1.00 0.00 O ATOM 348 CB CYS A 677 3.556 -0.026 -3.280 1.00 0.00 C ATOM 349 SG CYS A 677 4.155 -0.546 -1.652 1.00 0.00 S ATOM 0 H CYS A 677 1.485 0.826 -4.111 1.00 0.00 H new ATOM 0 HA CYS A 677 3.433 1.915 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.623 -0.538 -3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.276 -0.304 -4.050 1.00 0.00 H new ATOM 0 HG CYS A 677 3.157 -0.604 -0.821 1.00 0.00 H new ATOM 355 N LEU A 678 5.280 2.921 -3.567 1.00 0.00 N ATOM 356 CA LEU A 678 6.323 3.621 -4.372 1.00 0.00 C ATOM 357 C LEU A 678 7.712 3.066 -4.043 1.00 0.00 C ATOM 358 O LEU A 678 8.712 3.534 -4.549 1.00 0.00 O ATOM 359 CB LEU A 678 6.223 5.090 -3.959 1.00 0.00 C ATOM 360 CG LEU A 678 5.974 5.954 -5.197 1.00 0.00 C ATOM 361 CD1 LEU A 678 4.477 5.988 -5.504 1.00 0.00 C ATOM 362 CD2 LEU A 678 6.472 7.376 -4.933 1.00 0.00 C ATOM 0 H LEU A 678 5.334 3.073 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 678 6.174 3.486 -5.443 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.413 5.222 -3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.142 5.403 -3.464 1.00 0.00 H new ATOM 0 HG LEU A 678 6.509 5.532 -6.048 1.00 0.00 H new ATOM 0 HD11 LEU A 678 4.300 6.604 -6.386 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.121 4.975 -5.691 1.00 0.00 H new ATOM 0 HD13 LEU A 678 3.941 6.410 -4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 678 6.295 7.993 -5.814 1.00 0.00 H new ATOM 0 HD22 LEU A 678 5.936 7.797 -4.082 1.00 0.00 H new ATOM 0 HD23 LEU A 678 7.540 7.353 -4.714 1.00 0.00 H new ATOM 374 N GLN A 679 7.784 2.071 -3.202 1.00 0.00 N ATOM 375 CA GLN A 679 9.114 1.495 -2.848 1.00 0.00 C ATOM 376 C GLN A 679 8.986 -0.007 -2.550 1.00 0.00 C ATOM 377 O GLN A 679 8.046 -0.425 -1.902 1.00 0.00 O ATOM 378 CB GLN A 679 9.550 2.251 -1.592 1.00 0.00 C ATOM 379 CG GLN A 679 10.294 3.526 -1.996 1.00 0.00 C ATOM 380 CD GLN A 679 11.320 3.883 -0.919 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.453 3.449 -0.975 1.00 0.00 O ATOM 382 NE2 GLN A 679 10.969 4.664 0.067 1.00 0.00 N ATOM 0 H GLN A 679 6.984 1.633 -2.746 1.00 0.00 H new ATOM 0 HA GLN A 679 9.834 1.596 -3.660 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.680 2.502 -0.985 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.194 1.620 -0.980 1.00 0.00 H new ATOM 0 HG2 GLN A 679 10.793 3.380 -2.954 1.00 0.00 H new ATOM 0 HG3 GLN A 679 9.588 4.346 -2.126 1.00 0.00 H new ATOM 0 HE21 GLN A 679 10.018 5.029 0.115 1.00 0.00 H new ATOM 0 HE22 GLN A 679 11.646 4.909 0.789 1.00 0.00 H new ATOM 391 N PRO A 680 9.939 -0.777 -3.025 1.00 0.00 N ATOM 392 CA PRO A 680 9.922 -2.240 -2.794 1.00 0.00 C ATOM 393 C PRO A 680 10.012 -2.546 -1.297 1.00 0.00 C ATOM 394 O PRO A 680 11.079 -2.530 -0.713 1.00 0.00 O ATOM 395 CB PRO A 680 11.184 -2.713 -3.524 1.00 0.00 C ATOM 396 CG PRO A 680 11.882 -1.490 -4.148 1.00 0.00 C ATOM 397 CD PRO A 680 11.069 -0.232 -3.813 1.00 0.00 C ATOM 0 HA PRO A 680 9.013 -2.728 -3.146 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.856 -3.218 -2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.924 -3.435 -4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.897 -1.397 -3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.962 -1.611 -5.228 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.653 0.487 -3.239 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.726 0.280 -4.712 1.00 0.00 H new ATOM 405 N HIS A 681 8.904 -2.826 -0.670 1.00 0.00 N ATOM 406 CA HIS A 681 8.932 -3.132 0.788 1.00 0.00 C ATOM 407 C HIS A 681 7.920 -4.233 1.117 1.00 0.00 C ATOM 408 O HIS A 681 7.238 -4.740 0.248 1.00 0.00 O ATOM 409 CB HIS A 681 8.549 -1.821 1.476 1.00 0.00 C ATOM 410 CG HIS A 681 9.661 -0.822 1.303 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.998 -1.183 1.383 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.652 0.528 1.051 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.730 -0.071 1.181 1.00 0.00 C ATOM 414 NE2 HIS A 681 10.959 0.999 0.974 1.00 0.00 N ATOM 0 H HIS A 681 7.981 -2.856 -1.103 1.00 0.00 H new ATOM 0 HA HIS A 681 9.907 -3.492 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.625 -1.430 1.050 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.363 -1.995 2.536 1.00 0.00 H new ATOM 0 HD1 HIS A 681 11.360 -2.120 1.562 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.765 1.132 0.931 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.810 -0.048 1.186 1.00 0.00 H new ATOM 422 N THR A 682 7.820 -4.610 2.362 1.00 0.00 N ATOM 423 CA THR A 682 6.853 -5.682 2.739 1.00 0.00 C ATOM 424 C THR A 682 5.764 -5.117 3.657 1.00 0.00 C ATOM 425 O THR A 682 6.044 -4.467 4.645 1.00 0.00 O ATOM 426 CB THR A 682 7.692 -6.729 3.471 1.00 0.00 C ATOM 427 OG1 THR A 682 8.746 -7.165 2.623 1.00 0.00 O ATOM 428 CG2 THR A 682 6.811 -7.921 3.846 1.00 0.00 C ATOM 0 H THR A 682 8.364 -4.224 3.134 1.00 0.00 H new ATOM 0 HA THR A 682 6.343 -6.104 1.873 1.00 0.00 H new ATOM 0 HB THR A 682 8.111 -6.291 4.377 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.286 -7.835 3.091 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.411 -8.667 4.368 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.003 -7.586 4.496 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.391 -8.361 2.942 1.00 0.00 H new ATOM 436 N SER A 683 4.521 -5.360 3.336 1.00 0.00 N ATOM 437 CA SER A 683 3.412 -4.838 4.184 1.00 0.00 C ATOM 438 C SER A 683 3.164 -5.778 5.368 1.00 0.00 C ATOM 439 O SER A 683 3.322 -6.978 5.262 1.00 0.00 O ATOM 440 CB SER A 683 2.195 -4.801 3.259 1.00 0.00 C ATOM 441 OG SER A 683 1.106 -5.473 3.879 1.00 0.00 O ATOM 0 H SER A 683 4.226 -5.899 2.521 1.00 0.00 H new ATOM 0 HA SER A 683 3.635 -3.857 4.603 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.922 -3.768 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.434 -5.275 2.307 1.00 0.00 H new ATOM 0 HG SER A 683 0.341 -4.864 3.945 1.00 0.00 H new ATOM 447 N LEU A 684 2.773 -5.239 6.493 1.00 0.00 N ATOM 448 CA LEU A 684 2.510 -6.099 7.685 1.00 0.00 C ATOM 449 C LEU A 684 1.516 -5.409 8.625 1.00 0.00 C ATOM 450 O LEU A 684 1.038 -4.326 8.351 1.00 0.00 O ATOM 451 CB LEU A 684 3.873 -6.271 8.363 1.00 0.00 C ATOM 452 CG LEU A 684 4.213 -5.019 9.175 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.602 -5.173 9.794 1.00 0.00 C ATOM 454 CD2 LEU A 684 4.197 -3.795 8.258 1.00 0.00 C ATOM 0 H LEU A 684 2.624 -4.240 6.638 1.00 0.00 H new ATOM 0 HA LEU A 684 2.072 -7.060 7.414 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.857 -7.144 9.015 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.643 -6.448 7.612 1.00 0.00 H new ATOM 0 HG LEU A 684 3.475 -4.890 9.967 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.844 -4.281 10.372 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.614 -6.044 10.449 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.340 -5.304 9.003 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.439 -2.904 8.837 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.934 -3.924 7.465 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.206 -3.683 7.817 1.00 0.00 H new ATOM 466 N ALA A 685 1.206 -6.028 9.732 1.00 0.00 N ATOM 467 CA ALA A 685 0.246 -5.408 10.689 1.00 0.00 C ATOM 468 C ALA A 685 0.761 -4.038 11.137 1.00 0.00 C ATOM 469 O ALA A 685 1.345 -3.898 12.193 1.00 0.00 O ATOM 470 CB ALA A 685 0.187 -6.372 11.875 1.00 0.00 C ATOM 0 H ALA A 685 1.576 -6.936 10.015 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.737 -5.250 10.244 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.502 -5.984 12.625 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.160 -7.347 11.534 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.181 -6.473 12.312 1.00 0.00 H new ATOM 476 N GLY A 686 0.551 -3.027 10.341 1.00 0.00 N ATOM 477 CA GLY A 686 1.029 -1.669 10.717 1.00 0.00 C ATOM 478 C GLY A 686 1.000 -0.760 9.489 1.00 0.00 C ATOM 479 O GLY A 686 0.544 0.364 9.549 1.00 0.00 O ATOM 0 H GLY A 686 0.068 -3.084 9.444 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.399 -1.255 11.504 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.042 -1.726 11.117 1.00 0.00 H new ATOM 483 N TRP A 687 1.476 -1.235 8.371 1.00 0.00 N ATOM 484 CA TRP A 687 1.468 -0.386 7.145 1.00 0.00 C ATOM 485 C TRP A 687 0.130 -0.522 6.413 1.00 0.00 C ATOM 486 O TRP A 687 0.058 -0.401 5.206 1.00 0.00 O ATOM 487 CB TRP A 687 2.614 -0.918 6.282 1.00 0.00 C ATOM 488 CG TRP A 687 3.921 -0.580 6.926 1.00 0.00 C ATOM 489 CD1 TRP A 687 4.063 0.060 8.108 1.00 0.00 C ATOM 490 CD2 TRP A 687 5.269 -0.853 6.445 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.411 0.196 8.386 1.00 0.00 N ATOM 492 CE2 TRP A 687 6.195 -0.350 7.390 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.772 -1.481 5.292 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.573 -0.468 7.197 1.00 0.00 C ATOM 495 CZ3 TRP A 687 7.158 -1.601 5.094 1.00 0.00 C ATOM 496 CH2 TRP A 687 8.056 -1.095 6.044 1.00 0.00 C ATOM 0 H TRP A 687 1.868 -2.169 8.253 1.00 0.00 H new ATOM 0 HA TRP A 687 1.594 0.672 7.376 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.523 -1.998 6.163 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.565 -0.482 5.284 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.255 0.409 8.734 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.780 0.645 9.224 1.00 0.00 H new ATOM 0 HE3 TRP A 687 5.089 -1.874 4.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.261 -0.078 7.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 7.533 -2.086 4.205 1.00 0.00 H new ATOM 0 HH2 TRP A 687 9.120 -1.189 5.886 1.00 0.00 H new ATOM 507 N GLU A 688 -0.933 -0.766 7.132 1.00 0.00 N ATOM 508 CA GLU A 688 -2.265 -0.899 6.465 1.00 0.00 C ATOM 509 C GLU A 688 -2.913 0.483 6.291 1.00 0.00 C ATOM 510 O GLU A 688 -3.387 0.802 5.219 1.00 0.00 O ATOM 511 CB GLU A 688 -3.137 -1.795 7.369 1.00 0.00 C ATOM 512 CG GLU A 688 -2.264 -2.698 8.248 1.00 0.00 C ATOM 513 CD GLU A 688 -3.115 -3.832 8.819 1.00 0.00 C ATOM 514 OE1 GLU A 688 -3.874 -4.414 8.063 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.994 -4.100 10.003 1.00 0.00 O ATOM 0 H GLU A 688 -0.939 -0.879 8.146 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.161 -1.339 5.473 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.774 -1.173 7.998 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -3.797 -2.407 6.754 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.440 -3.107 7.663 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.822 -2.118 9.058 1.00 0.00 H new ATOM 522 N PRO A 689 -2.915 1.271 7.344 1.00 0.00 N ATOM 523 CA PRO A 689 -3.514 2.626 7.276 1.00 0.00 C ATOM 524 C PRO A 689 -2.661 3.543 6.393 1.00 0.00 C ATOM 525 O PRO A 689 -3.008 4.681 6.150 1.00 0.00 O ATOM 526 CB PRO A 689 -3.467 3.088 8.738 1.00 0.00 C ATOM 527 CG PRO A 689 -2.829 1.972 9.586 1.00 0.00 C ATOM 528 CD PRO A 689 -2.336 0.866 8.646 1.00 0.00 C ATOM 0 HA PRO A 689 -4.517 2.640 6.848 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.888 4.007 8.826 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.472 3.309 9.098 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -2.000 2.369 10.171 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.556 1.572 10.293 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.248 0.820 8.609 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.687 -0.118 8.958 1.00 0.00 H new ATOM 536 N SER A 690 -1.543 3.057 5.917 1.00 0.00 N ATOM 537 CA SER A 690 -0.660 3.900 5.055 1.00 0.00 C ATOM 538 C SER A 690 0.009 4.990 5.906 1.00 0.00 C ATOM 539 O SER A 690 -0.151 6.171 5.673 1.00 0.00 O ATOM 540 CB SER A 690 -1.592 4.499 3.993 1.00 0.00 C ATOM 541 OG SER A 690 -2.004 5.800 4.391 1.00 0.00 O ATOM 0 H SER A 690 -1.203 2.111 6.088 1.00 0.00 H new ATOM 0 HA SER A 690 0.147 3.333 4.591 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.079 4.548 3.032 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.463 3.858 3.857 1.00 0.00 H new ATOM 0 HG SER A 690 -2.726 5.727 5.049 1.00 0.00 H new ATOM 547 N ASN A 691 0.757 4.591 6.901 1.00 0.00 N ATOM 548 CA ASN A 691 1.432 5.589 7.785 1.00 0.00 C ATOM 549 C ASN A 691 2.710 6.132 7.133 1.00 0.00 C ATOM 550 O ASN A 691 3.408 6.943 7.709 1.00 0.00 O ATOM 551 CB ASN A 691 1.777 4.814 9.058 1.00 0.00 C ATOM 552 CG ASN A 691 0.500 4.543 9.854 1.00 0.00 C ATOM 553 OD1 ASN A 691 -0.367 5.390 9.942 1.00 0.00 O ATOM 554 ND2 ASN A 691 0.344 3.388 10.441 1.00 0.00 N ATOM 0 H ASN A 691 0.930 3.615 7.141 1.00 0.00 H new ATOM 0 HA ASN A 691 0.794 6.451 7.979 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.265 3.873 8.802 1.00 0.00 H new ATOM 0 HB3 ASN A 691 2.481 5.384 9.664 1.00 0.00 H new ATOM 0 HD21 ASN A 691 -0.505 3.197 10.973 1.00 0.00 H new ATOM 0 HD22 ASN A 691 1.071 2.676 10.368 1.00 0.00 H new ATOM 561 N VAL A 692 3.024 5.700 5.944 1.00 0.00 N ATOM 562 CA VAL A 692 4.261 6.207 5.278 1.00 0.00 C ATOM 563 C VAL A 692 3.955 6.617 3.833 1.00 0.00 C ATOM 564 O VAL A 692 4.095 5.821 2.927 1.00 0.00 O ATOM 565 CB VAL A 692 5.246 5.037 5.308 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.764 4.840 6.733 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.539 3.762 4.845 1.00 0.00 C ATOM 0 H VAL A 692 2.484 5.023 5.406 1.00 0.00 H new ATOM 0 HA VAL A 692 4.665 7.087 5.780 1.00 0.00 H new ATOM 0 HB VAL A 692 6.083 5.252 4.643 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.466 4.006 6.753 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.269 5.747 7.065 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.927 4.626 7.398 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.241 2.928 4.866 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.702 3.548 5.509 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.170 3.899 3.829 1.00 0.00 H new ATOM 577 N PRO A 693 3.545 7.850 3.663 1.00 0.00 N ATOM 578 CA PRO A 693 3.214 8.364 2.314 1.00 0.00 C ATOM 579 C PRO A 693 4.432 8.272 1.391 1.00 0.00 C ATOM 580 O PRO A 693 4.308 8.021 0.208 1.00 0.00 O ATOM 581 CB PRO A 693 2.833 9.822 2.591 1.00 0.00 C ATOM 582 CG PRO A 693 2.959 10.087 4.105 1.00 0.00 C ATOM 583 CD PRO A 693 3.396 8.791 4.799 1.00 0.00 C ATOM 0 HA PRO A 693 2.424 7.805 1.813 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.485 10.495 2.034 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.814 10.016 2.257 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.686 10.878 4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.006 10.429 4.509 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.331 8.919 5.345 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.652 8.445 5.517 1.00 0.00 H new ATOM 591 N ALA A 694 5.609 8.467 1.921 1.00 0.00 N ATOM 592 CA ALA A 694 6.830 8.384 1.069 1.00 0.00 C ATOM 593 C ALA A 694 6.749 7.154 0.161 1.00 0.00 C ATOM 594 O ALA A 694 7.326 7.119 -0.908 1.00 0.00 O ATOM 595 CB ALA A 694 7.992 8.248 2.054 1.00 0.00 C ATOM 0 H ALA A 694 5.778 8.680 2.904 1.00 0.00 H new ATOM 0 HA ALA A 694 6.946 9.254 0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 694 8.930 8.181 1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.017 9.119 2.709 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.858 7.347 2.653 1.00 0.00 H new ATOM 601 N LEU A 695 6.033 6.146 0.580 1.00 0.00 N ATOM 602 CA LEU A 695 5.909 4.919 -0.259 1.00 0.00 C ATOM 603 C LEU A 695 4.436 4.533 -0.413 1.00 0.00 C ATOM 604 O LEU A 695 4.103 3.577 -1.086 1.00 0.00 O ATOM 605 CB LEU A 695 6.678 3.834 0.499 1.00 0.00 C ATOM 606 CG LEU A 695 6.023 3.590 1.860 1.00 0.00 C ATOM 607 CD1 LEU A 695 4.879 2.588 1.705 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.066 3.028 2.828 1.00 0.00 C ATOM 0 H LEU A 695 5.529 6.119 1.466 1.00 0.00 H new ATOM 0 HA LEU A 695 6.305 5.064 -1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.689 2.911 -0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.716 4.138 0.634 1.00 0.00 H new ATOM 0 HG LEU A 695 5.630 4.529 2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.413 2.415 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.138 2.986 1.012 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.269 1.647 1.317 1.00 0.00 H new ATOM 0 HD21 LEU A 695 6.604 2.853 3.799 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.456 2.088 2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 695 7.882 3.742 2.938 1.00 0.00 H new ATOM 620 N TRP A 696 3.550 5.272 0.198 1.00 0.00 N ATOM 621 CA TRP A 696 2.099 4.950 0.076 1.00 0.00 C ATOM 622 C TRP A 696 1.352 6.126 -0.560 1.00 0.00 C ATOM 623 O TRP A 696 0.999 7.079 0.107 1.00 0.00 O ATOM 624 CB TRP A 696 1.603 4.738 1.508 1.00 0.00 C ATOM 625 CG TRP A 696 1.675 3.290 1.878 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.095 2.822 3.076 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.318 2.119 1.084 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.023 1.441 3.070 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.551 0.959 1.864 1.00 0.00 C ATOM 630 CE3 TRP A 696 0.821 1.947 -0.223 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.301 -0.320 1.368 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.569 0.660 -0.724 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.809 -0.471 0.069 1.00 0.00 C ATOM 0 H TRP A 696 3.768 6.084 0.776 1.00 0.00 H new ATOM 0 HA TRP A 696 1.932 4.073 -0.549 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.206 5.327 2.199 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.576 5.092 1.600 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.432 3.429 3.903 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.286 0.851 3.859 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.633 2.811 -0.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.486 -1.188 1.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.188 0.540 -1.727 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.614 -1.458 -0.324 1.00 0.00 H new ATOM 644 N GLN A 697 1.098 6.068 -1.837 1.00 0.00 N ATOM 645 CA GLN A 697 0.364 7.187 -2.497 1.00 0.00 C ATOM 646 C GLN A 697 -1.109 6.807 -2.651 1.00 0.00 C ATOM 647 O GLN A 697 -1.484 6.093 -3.559 1.00 0.00 O ATOM 648 CB GLN A 697 1.029 7.351 -3.865 1.00 0.00 C ATOM 649 CG GLN A 697 0.385 8.525 -4.605 1.00 0.00 C ATOM 650 CD GLN A 697 1.171 9.806 -4.314 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.360 9.871 -4.555 1.00 0.00 O ATOM 652 NE2 GLN A 697 0.552 10.834 -3.803 1.00 0.00 N ATOM 0 H GLN A 697 1.365 5.299 -2.451 1.00 0.00 H new ATOM 0 HA GLN A 697 0.402 8.113 -1.923 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.098 7.526 -3.743 1.00 0.00 H new ATOM 0 HB3 GLN A 697 0.920 6.436 -4.447 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.372 8.330 -5.677 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.652 8.642 -4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 697 -0.446 10.779 -3.601 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.066 11.693 -3.606 1.00 0.00 H new ATOM 661 N LEU A 698 -1.945 7.263 -1.760 1.00 0.00 N ATOM 662 CA LEU A 698 -3.389 6.907 -1.847 1.00 0.00 C ATOM 663 C LEU A 698 -4.168 7.942 -2.661 1.00 0.00 C ATOM 664 O LEU A 698 -3.638 8.953 -3.078 1.00 0.00 O ATOM 665 CB LEU A 698 -3.871 6.863 -0.390 1.00 0.00 C ATOM 666 CG LEU A 698 -4.320 8.254 0.067 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.774 8.481 -0.352 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.209 8.349 1.592 1.00 0.00 C ATOM 0 H LEU A 698 -1.692 7.865 -0.977 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.546 5.956 -2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.697 6.158 -0.295 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.069 6.503 0.254 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.685 9.012 -0.392 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.096 9.471 -0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.855 8.410 -1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.408 7.724 0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.528 9.339 1.919 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.845 7.592 2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -3.174 8.184 1.892 1.00 0.00 H new ATOM 680 N GLN A 699 -5.427 7.688 -2.884 1.00 0.00 N ATOM 681 CA GLN A 699 -6.257 8.647 -3.668 1.00 0.00 C ATOM 682 C GLN A 699 -7.744 8.408 -3.392 1.00 0.00 C ATOM 683 CB GLN A 699 -5.927 8.355 -5.133 1.00 0.00 C ATOM 684 CG GLN A 699 -6.291 6.906 -5.461 1.00 0.00 C ATOM 685 CD GLN A 699 -7.055 6.859 -6.785 1.00 0.00 C ATOM 686 OE1 GLN A 699 -8.048 7.538 -6.952 1.00 0.00 O ATOM 687 NE2 GLN A 699 -6.630 6.079 -7.742 1.00 0.00 N ATOM 0 H GLN A 699 -5.919 6.856 -2.557 1.00 0.00 H new ATOM 0 HA GLN A 699 -6.049 9.684 -3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.478 9.035 -5.783 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.866 8.525 -5.319 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.388 6.299 -5.528 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.900 6.483 -4.662 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -5.796 5.508 -7.602 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -7.132 6.040 -8.629 1.00 0.00 H new TER 696 GLN A 699