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 675 TYR OH : rot 180:sc= -1.09! USER MOD Set 1.2: A 690 SER OG : rot -51:sc= -0.34! USER MOD Set 2.1: A 657 GLN : amide:sc= -0.0478 X(o=0.41,f=0.45) USER MOD Set 2.2: A 662 TYR OH : rot 30:sc= 0.455 USER MOD Single : A 659 ASN : amide:sc= -1.21 K(o=-1.2,f=-3.1!) USER MOD Single : A 660 THR OG1 : rot -140:sc=-0.00626 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0.0835 USER MOD Single : A 666 GLN : amide:sc= 0.346 K(o=0.35,f=-4.1!) USER MOD Single : A 669 THR OG1 : rot 39:sc= 0.44 USER MOD Single : A 674 THR OG1 : rot 47:sc= 0.182 USER MOD Single : A 676 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 677 CYS SG : rot 79:sc= -2.49! USER MOD Single : A 679 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 681 HIS :FLIP no HD1:sc= -6.77! C(o=-7.7!,f=-6.8!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 117:sc= -0.403! USER MOD Single : A 691 ASN :FLIP amide:sc= -0.933 F(o=-1.8,f=-0.93) USER MOD Single : A 697 GLN : amide:sc= -0.278 K(o=-0.28,f=-1.5!) USER MOD Single : A 699 GLN : amide:sc= -0.792 X(o=-0.79,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.404 -4.979 -0.817 1.00 0.00 N ATOM 11 CA TRP A 656 -4.173 -4.935 0.024 1.00 0.00 C ATOM 12 C TRP A 656 -4.057 -6.211 0.862 1.00 0.00 C ATOM 13 O TRP A 656 -5.017 -6.667 1.451 1.00 0.00 O ATOM 14 CB TRP A 656 -4.351 -3.715 0.929 1.00 0.00 C ATOM 15 CG TRP A 656 -3.174 -3.601 1.843 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.960 -3.119 1.491 1.00 0.00 C ATOM 17 CD2 TRP A 656 -3.075 -3.969 3.249 1.00 0.00 C ATOM 18 NE1 TRP A 656 -1.123 -3.168 2.591 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.764 -3.684 3.699 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.988 -4.517 4.169 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.372 -3.935 5.015 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.596 -4.771 5.494 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.291 -4.480 5.916 1.00 0.00 C ATOM 0 HA TRP A 656 -3.267 -4.867 -0.578 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.447 -2.812 0.326 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.269 -3.809 1.509 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.689 -2.755 0.511 1.00 0.00 H new ATOM 0 HE1 TRP A 656 -0.151 -2.860 2.584 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.996 -4.744 3.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.365 -3.710 5.335 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.304 -5.193 6.192 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.996 -4.677 6.936 1.00 0.00 H new ATOM 34 N GLN A 657 -2.889 -6.792 0.918 1.00 0.00 N ATOM 35 CA GLN A 657 -2.712 -8.039 1.715 1.00 0.00 C ATOM 36 C GLN A 657 -1.603 -7.849 2.754 1.00 0.00 C ATOM 37 O GLN A 657 -0.552 -7.316 2.463 1.00 0.00 O ATOM 38 CB GLN A 657 -2.313 -9.108 0.697 1.00 0.00 C ATOM 39 CG GLN A 657 -3.515 -9.448 -0.186 1.00 0.00 C ATOM 40 CD GLN A 657 -3.048 -9.648 -1.629 1.00 0.00 C ATOM 41 OE1 GLN A 657 -2.289 -8.855 -2.150 1.00 0.00 O ATOM 42 NE2 GLN A 657 -3.473 -10.682 -2.302 1.00 0.00 N ATOM 0 H GLN A 657 -2.049 -6.456 0.446 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.616 -8.312 2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.487 -8.750 0.083 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.962 -10.002 1.212 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.003 -10.352 0.178 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -4.252 -8.647 -0.139 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -4.110 -11.348 -1.865 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -3.168 -10.824 -3.265 1.00 0.00 H new ATOM 51 N VAL A 658 -1.831 -8.282 3.965 1.00 0.00 N ATOM 52 CA VAL A 658 -0.789 -8.126 5.021 1.00 0.00 C ATOM 53 C VAL A 658 0.319 -9.164 4.828 1.00 0.00 C ATOM 54 O VAL A 658 0.126 -10.184 4.199 1.00 0.00 O ATOM 55 CB VAL A 658 -1.522 -8.367 6.338 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.051 -9.801 6.375 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.555 -8.151 7.505 1.00 0.00 C ATOM 0 H VAL A 658 -2.692 -8.736 4.268 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.315 -7.145 4.991 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.357 -7.671 6.421 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.574 -9.972 7.316 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -2.739 -9.957 5.544 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.218 -10.499 6.292 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.077 -8.323 8.446 1.00 0.00 H new ATOM 0 HG22 VAL A 658 0.279 -8.848 7.420 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.178 -7.129 7.480 1.00 0.00 H new ATOM 67 N ASN A 659 1.480 -8.910 5.368 1.00 0.00 N ATOM 68 CA ASN A 659 2.603 -9.881 5.217 1.00 0.00 C ATOM 69 C ASN A 659 2.832 -10.196 3.736 1.00 0.00 C ATOM 70 O ASN A 659 2.771 -11.334 3.316 1.00 0.00 O ATOM 71 CB ASN A 659 2.146 -11.133 5.969 1.00 0.00 C ATOM 72 CG ASN A 659 3.163 -12.257 5.759 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.284 -12.013 5.363 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.813 -13.489 6.010 1.00 0.00 N ATOM 0 H ASN A 659 1.700 -8.073 5.907 1.00 0.00 H new ATOM 0 HA ASN A 659 3.543 -9.492 5.608 1.00 0.00 H new ATOM 0 HB2 ASN A 659 2.045 -10.914 7.032 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.164 -11.446 5.613 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.482 -14.247 5.873 1.00 0.00 H new ATOM 0 HD22 ASN A 659 1.871 -13.694 6.343 1.00 0.00 H new ATOM 81 N THR A 660 3.092 -9.193 2.942 1.00 0.00 N ATOM 82 CA THR A 660 3.322 -9.434 1.488 1.00 0.00 C ATOM 83 C THR A 660 4.492 -8.586 0.986 1.00 0.00 C ATOM 84 O THR A 660 4.974 -7.707 1.674 1.00 0.00 O ATOM 85 CB THR A 660 2.021 -9.009 0.804 1.00 0.00 C ATOM 86 OG1 THR A 660 0.935 -9.735 1.364 1.00 0.00 O ATOM 87 CG2 THR A 660 2.112 -9.297 -0.695 1.00 0.00 C ATOM 0 H THR A 660 3.155 -8.218 3.236 1.00 0.00 H new ATOM 0 HA THR A 660 3.573 -10.474 1.279 1.00 0.00 H new ATOM 0 HB THR A 660 1.862 -7.941 0.956 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.311 -9.991 0.653 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.185 -8.994 -1.181 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.945 -8.739 -1.123 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.271 -10.364 -0.852 1.00 0.00 H new ATOM 95 N ALA A 661 4.952 -8.841 -0.208 1.00 0.00 N ATOM 96 CA ALA A 661 6.092 -8.048 -0.753 1.00 0.00 C ATOM 97 C ALA A 661 5.621 -7.176 -1.920 1.00 0.00 C ATOM 98 O ALA A 661 5.215 -7.670 -2.953 1.00 0.00 O ATOM 99 CB ALA A 661 7.104 -9.088 -1.236 1.00 0.00 C ATOM 0 H ALA A 661 4.589 -9.563 -0.830 1.00 0.00 H new ATOM 0 HA ALA A 661 6.520 -7.377 -0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.975 -8.582 -1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.413 -9.712 -0.397 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.646 -9.712 -2.003 1.00 0.00 H new ATOM 105 N TYR A 662 5.676 -5.882 -1.764 1.00 0.00 N ATOM 106 CA TYR A 662 5.236 -4.979 -2.865 1.00 0.00 C ATOM 107 C TYR A 662 6.447 -4.277 -3.484 1.00 0.00 C ATOM 108 O TYR A 662 7.470 -4.112 -2.850 1.00 0.00 O ATOM 109 CB TYR A 662 4.308 -3.963 -2.200 1.00 0.00 C ATOM 110 CG TYR A 662 2.975 -4.610 -1.908 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.294 -5.302 -2.918 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.419 -4.516 -0.627 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.057 -5.900 -2.646 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.182 -5.114 -0.355 1.00 0.00 C ATOM 115 CZ TYR A 662 0.502 -5.805 -1.363 1.00 0.00 C ATOM 116 OH TYR A 662 -0.718 -6.392 -1.094 1.00 0.00 O ATOM 0 H TYR A 662 6.007 -5.411 -0.922 1.00 0.00 H new ATOM 0 HA TYR A 662 4.736 -5.519 -3.668 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.756 -3.596 -1.276 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.170 -3.100 -2.852 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.723 -5.374 -3.907 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.944 -3.982 0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.532 -6.434 -3.424 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.753 -5.041 0.634 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.835 -7.180 -1.665 1.00 0.00 H new ATOM 126 N THR A 663 6.341 -3.863 -4.717 1.00 0.00 N ATOM 127 CA THR A 663 7.490 -3.175 -5.372 1.00 0.00 C ATOM 128 C THR A 663 7.287 -1.657 -5.347 1.00 0.00 C ATOM 129 O THR A 663 6.431 -1.147 -4.653 1.00 0.00 O ATOM 130 CB THR A 663 7.499 -3.692 -6.813 1.00 0.00 C ATOM 131 OG1 THR A 663 6.291 -4.394 -7.073 1.00 0.00 O ATOM 132 CG2 THR A 663 8.690 -4.631 -7.011 1.00 0.00 C ATOM 0 H THR A 663 5.510 -3.971 -5.299 1.00 0.00 H new ATOM 0 HA THR A 663 8.432 -3.376 -4.862 1.00 0.00 H new ATOM 0 HB THR A 663 7.583 -2.850 -7.500 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.296 -4.723 -7.996 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.696 -4.999 -8.037 1.00 0.00 H new ATOM 0 HG22 THR A 663 9.616 -4.091 -6.813 1.00 0.00 H new ATOM 0 HG23 THR A 663 8.608 -5.473 -6.324 1.00 0.00 H new ATOM 140 N ALA A 664 8.071 -0.932 -6.097 1.00 0.00 N ATOM 141 CA ALA A 664 7.926 0.553 -6.112 1.00 0.00 C ATOM 142 C ALA A 664 6.942 0.985 -7.202 1.00 0.00 C ATOM 143 O ALA A 664 7.303 1.670 -8.140 1.00 0.00 O ATOM 144 CB ALA A 664 9.327 1.083 -6.414 1.00 0.00 C ATOM 0 H ALA A 664 8.806 -1.303 -6.700 1.00 0.00 H new ATOM 0 HA ALA A 664 7.537 0.937 -5.169 1.00 0.00 H new ATOM 0 HB1 ALA A 664 9.306 2.172 -6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 664 10.016 0.754 -5.636 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.660 0.701 -7.379 1.00 0.00 H new ATOM 150 N GLY A 665 5.702 0.597 -7.086 1.00 0.00 N ATOM 151 CA GLY A 665 4.698 0.991 -8.116 1.00 0.00 C ATOM 152 C GLY A 665 3.541 -0.012 -8.120 1.00 0.00 C ATOM 153 O GLY A 665 2.997 -0.341 -9.155 1.00 0.00 O ATOM 0 H GLY A 665 5.340 0.025 -6.323 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.323 1.993 -7.907 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.166 1.025 -9.100 1.00 0.00 H new ATOM 157 N GLN A 666 3.162 -0.503 -6.972 1.00 0.00 N ATOM 158 CA GLN A 666 2.040 -1.486 -6.916 1.00 0.00 C ATOM 159 C GLN A 666 0.706 -0.761 -6.728 1.00 0.00 C ATOM 160 O GLN A 666 0.646 0.452 -6.694 1.00 0.00 O ATOM 161 CB GLN A 666 2.347 -2.368 -5.707 1.00 0.00 C ATOM 162 CG GLN A 666 2.569 -3.808 -6.171 1.00 0.00 C ATOM 163 CD GLN A 666 1.218 -4.483 -6.413 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.247 -4.180 -5.750 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.115 -5.394 -7.342 1.00 0.00 N ATOM 0 H GLN A 666 3.579 -0.267 -6.071 1.00 0.00 H new ATOM 0 HA GLN A 666 1.956 -2.067 -7.834 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.234 -2.000 -5.191 1.00 0.00 H new ATOM 0 HB3 GLN A 666 1.523 -2.327 -4.995 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.161 -3.819 -7.086 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.133 -4.360 -5.419 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.931 -5.649 -7.899 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.219 -5.851 -7.511 1.00 0.00 H new ATOM 174 N LEU A 667 -0.365 -1.496 -6.604 1.00 0.00 N ATOM 175 CA LEU A 667 -1.694 -0.849 -6.415 1.00 0.00 C ATOM 176 C LEU A 667 -2.556 -1.681 -5.461 1.00 0.00 C ATOM 177 O LEU A 667 -3.259 -2.584 -5.870 1.00 0.00 O ATOM 178 CB LEU A 667 -2.315 -0.808 -7.812 1.00 0.00 C ATOM 179 CG LEU A 667 -1.643 0.292 -8.635 1.00 0.00 C ATOM 180 CD1 LEU A 667 -1.984 0.108 -10.115 1.00 0.00 C ATOM 181 CD2 LEU A 667 -2.144 1.658 -8.160 1.00 0.00 C ATOM 0 H LEU A 667 -0.377 -2.516 -6.625 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.613 0.146 -5.978 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -2.192 -1.772 -8.305 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -3.386 -0.621 -7.740 1.00 0.00 H new ATOM 0 HG LEU A 667 -0.562 0.234 -8.505 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -1.504 0.893 -10.699 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -1.627 -0.865 -10.452 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.064 0.165 -10.249 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -1.667 2.444 -8.745 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -3.225 1.714 -8.290 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -1.898 1.790 -7.106 1.00 0.00 H new ATOM 193 N VAL A 668 -2.505 -1.383 -4.190 1.00 0.00 N ATOM 194 CA VAL A 668 -3.320 -2.156 -3.208 1.00 0.00 C ATOM 195 C VAL A 668 -4.580 -1.374 -2.835 1.00 0.00 C ATOM 196 O VAL A 668 -4.713 -0.208 -3.146 1.00 0.00 O ATOM 197 CB VAL A 668 -2.415 -2.328 -1.984 1.00 0.00 C ATOM 198 CG1 VAL A 668 -1.005 -2.706 -2.439 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.360 -1.015 -1.194 1.00 0.00 C ATOM 0 H VAL A 668 -1.935 -0.638 -3.790 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.647 -3.115 -3.610 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.817 -3.117 -1.348 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.362 -2.828 -1.567 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.041 -3.642 -2.997 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.605 -1.918 -3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.716 -1.141 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.961 -0.224 -1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.364 -0.745 -0.866 1.00 0.00 H new ATOM 209 N THR A 669 -5.504 -2.002 -2.166 1.00 0.00 N ATOM 210 CA THR A 669 -6.749 -1.289 -1.767 1.00 0.00 C ATOM 211 C THR A 669 -7.167 -1.719 -0.361 1.00 0.00 C ATOM 212 O THR A 669 -7.471 -2.870 -0.122 1.00 0.00 O ATOM 213 CB THR A 669 -7.798 -1.710 -2.798 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.798 -3.125 -2.920 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.466 -1.078 -4.151 1.00 0.00 C ATOM 0 H THR A 669 -5.452 -2.979 -1.878 1.00 0.00 H new ATOM 0 HA THR A 669 -6.620 -0.207 -1.744 1.00 0.00 H new ATOM 0 HB THR A 669 -8.783 -1.374 -2.474 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.672 -3.530 -2.036 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.213 -1.378 -4.886 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.466 0.008 -4.055 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.481 -1.413 -4.477 1.00 0.00 H new ATOM 287 N THR A 674 -7.892 3.326 -1.971 1.00 0.00 N ATOM 288 CA THR A 674 -6.971 3.007 -3.100 1.00 0.00 C ATOM 289 C THR A 674 -5.543 3.435 -2.759 1.00 0.00 C ATOM 290 O THR A 674 -5.278 4.590 -2.494 1.00 0.00 O ATOM 291 CB THR A 674 -7.501 3.820 -4.282 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.834 3.422 -4.569 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.618 3.579 -5.509 1.00 0.00 C ATOM 0 HA THR A 674 -6.939 1.939 -3.316 1.00 0.00 H new ATOM 0 HB THR A 674 -7.485 4.880 -4.030 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.347 3.373 -3.736 1.00 0.00 H new ATOM 0 HG21 THR A 674 -6.998 4.159 -6.350 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.596 3.886 -5.288 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.631 2.519 -5.764 1.00 0.00 H new ATOM 301 N TYR A 675 -4.621 2.514 -2.767 1.00 0.00 N ATOM 302 CA TYR A 675 -3.211 2.870 -2.442 1.00 0.00 C ATOM 303 C TYR A 675 -2.261 2.318 -3.503 1.00 0.00 C ATOM 304 O TYR A 675 -2.591 1.408 -4.237 1.00 0.00 O ATOM 305 CB TYR A 675 -2.935 2.203 -1.097 1.00 0.00 C ATOM 306 CG TYR A 675 -3.417 3.094 0.019 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.769 3.102 0.374 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.509 3.908 0.705 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.215 3.921 1.414 1.00 0.00 C ATOM 310 CE2 TYR A 675 -2.954 4.727 1.746 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.307 4.734 2.102 1.00 0.00 C ATOM 312 OH TYR A 675 -4.746 5.543 3.131 1.00 0.00 O ATOM 0 H TYR A 675 -4.782 1.530 -2.984 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.062 3.949 -2.409 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.439 1.238 -1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.868 2.011 -0.987 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.470 2.474 -0.156 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.465 3.903 0.430 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.260 3.927 1.687 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.253 5.355 2.276 1.00 0.00 H new ATOM 0 HH TYR A 675 -3.988 6.041 3.502 1.00 0.00 H new ATOM 322 N LYS A 676 -1.077 2.856 -3.581 1.00 0.00 N ATOM 323 CA LYS A 676 -0.093 2.359 -4.582 1.00 0.00 C ATOM 324 C LYS A 676 1.307 2.326 -3.960 1.00 0.00 C ATOM 325 O LYS A 676 1.745 3.277 -3.344 1.00 0.00 O ATOM 326 CB LYS A 676 -0.171 3.350 -5.751 1.00 0.00 C ATOM 327 CG LYS A 676 0.766 4.537 -5.512 1.00 0.00 C ATOM 328 CD LYS A 676 0.472 5.625 -6.545 1.00 0.00 C ATOM 329 CE LYS A 676 1.700 5.839 -7.434 1.00 0.00 C ATOM 330 NZ LYS A 676 1.153 6.333 -8.728 1.00 0.00 N ATOM 0 H LYS A 676 -0.747 3.621 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.307 1.344 -4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 676 0.099 2.848 -6.680 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -1.195 3.705 -5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.627 4.928 -4.504 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.805 4.217 -5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.385 5.339 -7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 676 0.209 6.556 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 676 2.386 6.562 -6.993 1.00 0.00 H new ATOM 0 HE3 LYS A 676 2.257 4.912 -7.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 1.934 6.504 -9.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 0.508 5.621 -9.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 0.634 7.220 -8.569 1.00 0.00 H new ATOM 344 N CYS A 677 2.008 1.241 -4.113 1.00 0.00 N ATOM 345 CA CYS A 677 3.374 1.148 -3.526 1.00 0.00 C ATOM 346 C CYS A 677 4.365 1.958 -4.366 1.00 0.00 C ATOM 347 O CYS A 677 4.342 1.912 -5.579 1.00 0.00 O ATOM 348 CB CYS A 677 3.724 -0.339 -3.568 1.00 0.00 C ATOM 349 SG CYS A 677 4.665 -0.778 -2.085 1.00 0.00 S ATOM 0 H CYS A 677 1.696 0.413 -4.619 1.00 0.00 H new ATOM 0 HA CYS A 677 3.416 1.547 -2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.814 -0.936 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.308 -0.561 -4.461 1.00 0.00 H new ATOM 0 HG CYS A 677 3.852 -0.913 -1.079 1.00 0.00 H new ATOM 355 N LEU A 678 5.233 2.699 -3.732 1.00 0.00 N ATOM 356 CA LEU A 678 6.223 3.508 -4.498 1.00 0.00 C ATOM 357 C LEU A 678 7.646 3.040 -4.179 1.00 0.00 C ATOM 358 O LEU A 678 8.608 3.496 -4.767 1.00 0.00 O ATOM 359 CB LEU A 678 6.011 4.947 -4.024 1.00 0.00 C ATOM 360 CG LEU A 678 5.357 5.764 -5.142 1.00 0.00 C ATOM 361 CD1 LEU A 678 6.206 5.670 -6.411 1.00 0.00 C ATOM 362 CD2 LEU A 678 3.957 5.214 -5.426 1.00 0.00 C ATOM 0 H LEU A 678 5.299 2.779 -2.717 1.00 0.00 H new ATOM 0 HA LEU A 678 6.091 3.412 -5.576 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.381 4.959 -3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.965 5.393 -3.744 1.00 0.00 H new ATOM 0 HG LEU A 678 5.283 6.806 -4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.739 6.252 -7.205 1.00 0.00 H new ATOM 0 HD12 LEU A 678 7.203 6.063 -6.212 1.00 0.00 H new ATOM 0 HD13 LEU A 678 6.282 4.628 -6.722 1.00 0.00 H new ATOM 0 HD21 LEU A 678 3.492 5.796 -6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 678 4.031 4.171 -5.735 1.00 0.00 H new ATOM 0 HD23 LEU A 678 3.349 5.283 -4.524 1.00 0.00 H new ATOM 374 N GLN A 679 7.787 2.129 -3.254 1.00 0.00 N ATOM 375 CA GLN A 679 9.148 1.630 -2.899 1.00 0.00 C ATOM 376 C GLN A 679 9.097 0.125 -2.592 1.00 0.00 C ATOM 377 O GLN A 679 8.137 -0.354 -2.021 1.00 0.00 O ATOM 378 CB GLN A 679 9.545 2.417 -1.650 1.00 0.00 C ATOM 379 CG GLN A 679 11.039 2.746 -1.706 1.00 0.00 C ATOM 380 CD GLN A 679 11.327 3.968 -0.832 1.00 0.00 C ATOM 381 OE1 GLN A 679 10.644 4.206 0.144 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.317 4.760 -1.143 1.00 0.00 N ATOM 0 H GLN A 679 7.020 1.709 -2.729 1.00 0.00 H new ATOM 0 HA GLN A 679 9.862 1.766 -3.711 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.962 3.336 -1.586 1.00 0.00 H new ATOM 0 HB3 GLN A 679 9.323 1.835 -0.755 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.623 1.893 -1.360 1.00 0.00 H new ATOM 0 HG3 GLN A 679 11.340 2.943 -2.735 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.891 4.561 -1.962 1.00 0.00 H new ATOM 0 HE22 GLN A 679 12.516 5.578 -0.567 1.00 0.00 H new ATOM 391 N PRO A 680 10.134 -0.580 -2.983 1.00 0.00 N ATOM 392 CA PRO A 680 10.197 -2.043 -2.742 1.00 0.00 C ATOM 393 C PRO A 680 10.174 -2.343 -1.240 1.00 0.00 C ATOM 394 O PRO A 680 11.171 -2.217 -0.557 1.00 0.00 O ATOM 395 CB PRO A 680 11.545 -2.428 -3.358 1.00 0.00 C ATOM 396 CG PRO A 680 12.210 -1.162 -3.930 1.00 0.00 C ATOM 397 CD PRO A 680 11.287 0.038 -3.677 1.00 0.00 C ATOM 0 HA PRO A 680 9.357 -2.593 -3.167 1.00 0.00 H new ATOM 0 HB2 PRO A 680 12.187 -2.884 -2.605 1.00 0.00 H new ATOM 0 HB3 PRO A 680 11.402 -3.168 -4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 680 13.179 -0.999 -3.459 1.00 0.00 H new ATOM 0 HG3 PRO A 680 12.391 -1.280 -4.998 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.770 0.798 -3.063 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.988 0.522 -4.607 1.00 0.00 H new ATOM 405 N HIS A 681 9.044 -2.738 -0.720 1.00 0.00 N ATOM 406 CA HIS A 681 8.962 -3.042 0.737 1.00 0.00 C ATOM 407 C HIS A 681 8.001 -4.209 0.982 1.00 0.00 C ATOM 408 O HIS A 681 7.578 -4.882 0.063 1.00 0.00 O ATOM 409 CB HIS A 681 8.430 -1.759 1.377 1.00 0.00 C ATOM 410 CG HIS A 681 9.527 -0.731 1.414 1.00 0.00 C ATOM 411 ND1 HIS A 681 9.506 0.639 1.318 1.00 0.00 N flip ATOM 412 CD2 HIS A 681 10.860 -1.079 1.566 1.00 0.00 C flip ATOM 413 CE1 HIS A 681 10.803 1.134 1.406 1.00 0.00 C flip ATOM 414 NE2 HIS A 681 11.580 0.057 1.554 1.00 0.00 N flip ATOM 0 H HIS A 681 8.175 -2.863 -1.240 1.00 0.00 H new ATOM 0 HA HIS A 681 9.925 -3.336 1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.580 -1.381 0.809 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.073 -1.963 2.386 1.00 0.00 H new ATOM 0 HD2 HIS A 681 11.250 -2.080 1.674 1.00 0.00 H new ATOM 0 HE1 HIS A 681 11.115 2.167 1.364 1.00 0.00 H new ATOM 0 HE2 HIS A 681 12.595 0.092 1.647 1.00 0.00 H new ATOM 422 N THR A 682 7.658 -4.455 2.217 1.00 0.00 N ATOM 423 CA THR A 682 6.727 -5.579 2.522 1.00 0.00 C ATOM 424 C THR A 682 5.607 -5.101 3.449 1.00 0.00 C ATOM 425 O THR A 682 5.854 -4.530 4.493 1.00 0.00 O ATOM 426 CB THR A 682 7.592 -6.631 3.218 1.00 0.00 C ATOM 427 OG1 THR A 682 8.529 -7.161 2.291 1.00 0.00 O ATOM 428 CG2 THR A 682 6.703 -7.757 3.751 1.00 0.00 C ATOM 0 H THR A 682 7.982 -3.927 3.027 1.00 0.00 H new ATOM 0 HA THR A 682 6.248 -5.975 1.627 1.00 0.00 H new ATOM 0 HB THR A 682 8.125 -6.170 4.049 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.085 -7.834 2.736 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.322 -8.505 4.246 1.00 0.00 H new ATOM 0 HG22 THR A 682 5.987 -7.349 4.464 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.167 -8.220 2.923 1.00 0.00 H new ATOM 436 N SER A 683 4.377 -5.328 3.076 1.00 0.00 N ATOM 437 CA SER A 683 3.242 -4.884 3.936 1.00 0.00 C ATOM 438 C SER A 683 3.155 -5.757 5.190 1.00 0.00 C ATOM 439 O SER A 683 3.455 -6.935 5.159 1.00 0.00 O ATOM 440 CB SER A 683 1.997 -5.070 3.070 1.00 0.00 C ATOM 441 OG SER A 683 1.960 -4.055 2.076 1.00 0.00 O ATOM 0 H SER A 683 4.109 -5.801 2.213 1.00 0.00 H new ATOM 0 HA SER A 683 3.357 -3.854 4.273 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.010 -6.054 2.601 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.100 -5.023 3.688 1.00 0.00 H new ATOM 0 HG SER A 683 2.025 -4.464 1.188 1.00 0.00 H new ATOM 447 N LEU A 684 2.744 -5.193 6.294 1.00 0.00 N ATOM 448 CA LEU A 684 2.638 -5.999 7.545 1.00 0.00 C ATOM 449 C LEU A 684 1.525 -5.447 8.443 1.00 0.00 C ATOM 450 O LEU A 684 0.936 -4.423 8.161 1.00 0.00 O ATOM 451 CB LEU A 684 4.014 -5.879 8.218 1.00 0.00 C ATOM 452 CG LEU A 684 4.081 -4.615 9.082 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.475 -4.498 9.705 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.807 -3.385 8.216 1.00 0.00 C ATOM 0 H LEU A 684 2.478 -4.212 6.384 1.00 0.00 H new ATOM 0 HA LEU A 684 2.382 -7.040 7.348 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.202 -6.758 8.834 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.795 -5.849 7.459 1.00 0.00 H new ATOM 0 HG LEU A 684 3.331 -4.676 9.871 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.524 -3.599 10.320 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.671 -5.373 10.325 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.223 -4.438 8.914 1.00 0.00 H new ATOM 0 HD21 LEU A 684 3.855 -2.488 8.833 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.555 -3.323 7.426 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.815 -3.467 7.771 1.00 0.00 H new ATOM 466 N ALA A 685 1.231 -6.122 9.521 1.00 0.00 N ATOM 467 CA ALA A 685 0.154 -5.638 10.434 1.00 0.00 C ATOM 468 C ALA A 685 0.539 -4.286 11.040 1.00 0.00 C ATOM 469 O ALA A 685 0.857 -4.185 12.209 1.00 0.00 O ATOM 470 CB ALA A 685 0.047 -6.705 11.524 1.00 0.00 C ATOM 0 H ALA A 685 1.689 -6.987 9.809 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.792 -5.492 9.913 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.727 -6.421 12.237 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.211 -7.663 11.072 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.002 -6.793 12.042 1.00 0.00 H new ATOM 476 N GLY A 686 0.512 -3.244 10.253 1.00 0.00 N ATOM 477 CA GLY A 686 0.876 -1.900 10.783 1.00 0.00 C ATOM 478 C GLY A 686 0.827 -0.872 9.651 1.00 0.00 C ATOM 479 O GLY A 686 0.517 0.284 9.861 1.00 0.00 O ATOM 0 H GLY A 686 0.254 -3.266 9.267 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.188 -1.613 11.579 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.874 -1.928 11.219 1.00 0.00 H new ATOM 483 N TRP A 687 1.132 -1.283 8.451 1.00 0.00 N ATOM 484 CA TRP A 687 1.107 -0.328 7.305 1.00 0.00 C ATOM 485 C TRP A 687 -0.287 -0.285 6.678 1.00 0.00 C ATOM 486 O TRP A 687 -0.431 -0.215 5.474 1.00 0.00 O ATOM 487 CB TRP A 687 2.126 -0.880 6.307 1.00 0.00 C ATOM 488 CG TRP A 687 3.500 -0.437 6.697 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.789 0.357 7.754 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.772 -0.744 6.059 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.156 0.554 7.806 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.806 -0.102 6.782 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.126 -1.509 4.933 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.144 -0.218 6.403 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.472 -1.627 4.549 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.478 -0.982 5.281 1.00 0.00 C ATOM 0 H TRP A 687 1.398 -2.239 8.213 1.00 0.00 H new ATOM 0 HA TRP A 687 1.346 0.690 7.613 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.076 -1.969 6.286 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.892 -0.530 5.302 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.069 0.770 8.445 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.627 1.116 8.515 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.359 -2.009 4.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.916 0.279 6.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.733 -2.219 3.684 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.511 -1.075 4.979 1.00 0.00 H new ATOM 507 N GLU A 688 -1.316 -0.327 7.480 1.00 0.00 N ATOM 508 CA GLU A 688 -2.694 -0.289 6.906 1.00 0.00 C ATOM 509 C GLU A 688 -3.179 1.161 6.766 1.00 0.00 C ATOM 510 O GLU A 688 -3.664 1.541 5.720 1.00 0.00 O ATOM 511 CB GLU A 688 -3.605 -1.083 7.862 1.00 0.00 C ATOM 512 CG GLU A 688 -2.785 -2.070 8.704 1.00 0.00 C ATOM 513 CD GLU A 688 -3.728 -3.066 9.379 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.631 -2.623 10.070 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.534 -4.256 9.193 1.00 0.00 O ATOM 0 H GLU A 688 -1.265 -0.385 8.497 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.711 -0.729 5.909 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.139 -0.395 8.518 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.357 -1.625 7.288 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -2.071 -2.599 8.072 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.208 -1.532 9.456 1.00 0.00 H new ATOM 522 N PRO A 689 -3.040 1.937 7.818 1.00 0.00 N ATOM 523 CA PRO A 689 -3.479 3.353 7.777 1.00 0.00 C ATOM 524 C PRO A 689 -2.539 4.178 6.890 1.00 0.00 C ATOM 525 O PRO A 689 -2.737 5.360 6.694 1.00 0.00 O ATOM 526 CB PRO A 689 -3.353 3.783 9.241 1.00 0.00 C ATOM 527 CG PRO A 689 -2.823 2.591 10.062 1.00 0.00 C ATOM 528 CD PRO A 689 -2.454 1.458 9.092 1.00 0.00 C ATOM 0 HA PRO A 689 -4.480 3.490 7.368 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.676 4.633 9.328 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.321 4.106 9.625 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.952 2.890 10.645 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.579 2.252 10.770 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.375 1.320 9.018 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.877 0.502 9.402 1.00 0.00 H new ATOM 536 N SER A 690 -1.510 3.563 6.368 1.00 0.00 N ATOM 537 CA SER A 690 -0.540 4.305 5.506 1.00 0.00 C ATOM 538 C SER A 690 0.272 5.285 6.362 1.00 0.00 C ATOM 539 O SER A 690 0.222 6.485 6.180 1.00 0.00 O ATOM 540 CB SER A 690 -1.397 5.037 4.466 1.00 0.00 C ATOM 541 OG SER A 690 -1.671 6.360 4.906 1.00 0.00 O ATOM 0 H SER A 690 -1.298 2.574 6.502 1.00 0.00 H new ATOM 0 HA SER A 690 0.181 3.647 5.021 1.00 0.00 H new ATOM 0 HB2 SER A 690 -0.877 5.064 3.508 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.331 4.497 4.307 1.00 0.00 H new ATOM 0 HG SER A 690 -2.031 6.334 5.817 1.00 0.00 H new ATOM 547 N ASN A 691 1.019 4.774 7.303 1.00 0.00 N ATOM 548 CA ASN A 691 1.832 5.663 8.183 1.00 0.00 C ATOM 549 C ASN A 691 3.114 6.107 7.470 1.00 0.00 C ATOM 550 O ASN A 691 3.930 6.813 8.027 1.00 0.00 O ATOM 551 CB ASN A 691 2.167 4.804 9.403 1.00 0.00 C ATOM 552 CG ASN A 691 0.886 4.169 9.949 1.00 0.00 C ATOM 553 OD1 ASN A 691 0.710 2.880 9.834 1.00 0.00 O flip ATOM 554 ND2 ASN A 691 0.037 4.851 10.487 1.00 0.00 N flip ATOM 0 H ASN A 691 1.102 3.777 7.501 1.00 0.00 H new ATOM 0 HA ASN A 691 1.297 6.573 8.453 1.00 0.00 H new ATOM 0 HB2 ASN A 691 2.882 4.028 9.129 1.00 0.00 H new ATOM 0 HB3 ASN A 691 2.639 5.415 10.172 1.00 0.00 H new ATOM 0 HD21 ASN A 691 0.173 5.858 10.577 1.00 0.00 H new ATOM 0 HD22 ASN A 691 -0.812 4.417 10.848 1.00 0.00 H new ATOM 561 N VAL A 692 3.297 5.703 6.242 1.00 0.00 N ATOM 562 CA VAL A 692 4.528 6.109 5.500 1.00 0.00 C ATOM 563 C VAL A 692 4.162 6.554 4.079 1.00 0.00 C ATOM 564 O VAL A 692 4.353 5.815 3.133 1.00 0.00 O ATOM 565 CB VAL A 692 5.399 4.854 5.464 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.822 4.483 6.886 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.597 3.705 4.856 1.00 0.00 C ATOM 0 H VAL A 692 2.650 5.111 5.721 1.00 0.00 H new ATOM 0 HA VAL A 692 5.042 6.946 5.973 1.00 0.00 H new ATOM 0 HB VAL A 692 6.287 5.042 4.861 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.443 3.588 6.859 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.389 5.305 7.323 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.936 4.292 7.491 1.00 0.00 H new ATOM 0 HG21 VAL A 692 5.213 2.806 4.827 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.711 3.518 5.463 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.294 3.969 3.843 1.00 0.00 H new ATOM 577 N PRO A 693 3.642 7.753 3.972 1.00 0.00 N ATOM 578 CA PRO A 693 3.242 8.300 2.655 1.00 0.00 C ATOM 579 C PRO A 693 4.444 8.369 1.709 1.00 0.00 C ATOM 580 O PRO A 693 4.298 8.323 0.503 1.00 0.00 O ATOM 581 CB PRO A 693 2.742 9.703 3.011 1.00 0.00 C ATOM 582 CG PRO A 693 2.875 9.906 4.532 1.00 0.00 C ATOM 583 CD PRO A 693 3.431 8.620 5.156 1.00 0.00 C ATOM 0 HA PRO A 693 2.497 7.694 2.140 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.321 10.457 2.478 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.703 9.823 2.704 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.537 10.745 4.744 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.905 10.148 4.967 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.360 8.800 5.697 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.730 8.177 5.864 1.00 0.00 H new ATOM 591 N ALA A 694 5.629 8.478 2.242 1.00 0.00 N ATOM 592 CA ALA A 694 6.833 8.549 1.365 1.00 0.00 C ATOM 593 C ALA A 694 6.820 7.393 0.362 1.00 0.00 C ATOM 594 O ALA A 694 7.397 7.478 -0.704 1.00 0.00 O ATOM 595 CB ALA A 694 8.024 8.423 2.314 1.00 0.00 C ATOM 0 H ALA A 694 5.817 8.521 3.244 1.00 0.00 H new ATOM 0 HA ALA A 694 6.871 9.473 0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 694 8.951 8.466 1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.003 9.241 3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.968 7.472 2.843 1.00 0.00 H new ATOM 601 N LEU A 695 6.162 6.315 0.693 1.00 0.00 N ATOM 602 CA LEU A 695 6.112 5.156 -0.248 1.00 0.00 C ATOM 603 C LEU A 695 4.664 4.713 -0.483 1.00 0.00 C ATOM 604 O LEU A 695 4.371 4.006 -1.426 1.00 0.00 O ATOM 605 CB LEU A 695 6.914 4.042 0.435 1.00 0.00 C ATOM 606 CG LEU A 695 6.319 3.729 1.812 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.014 2.945 1.649 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.316 2.889 2.612 1.00 0.00 C ATOM 0 H LEU A 695 5.658 6.185 1.570 1.00 0.00 H new ATOM 0 HA LEU A 695 6.523 5.410 -1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.906 3.146 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.955 4.346 0.541 1.00 0.00 H new ATOM 0 HG LEU A 695 6.115 4.662 2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.596 2.726 2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.302 3.539 1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.214 2.011 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 695 6.897 2.664 3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.517 1.959 2.081 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.245 3.445 2.733 1.00 0.00 H new ATOM 620 N TRP A 696 3.755 5.119 0.362 1.00 0.00 N ATOM 621 CA TRP A 696 2.333 4.713 0.174 1.00 0.00 C ATOM 622 C TRP A 696 1.520 5.883 -0.386 1.00 0.00 C ATOM 623 O TRP A 696 1.027 6.717 0.348 1.00 0.00 O ATOM 624 CB TRP A 696 1.830 4.334 1.569 1.00 0.00 C ATOM 625 CG TRP A 696 1.942 2.854 1.772 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.322 2.263 2.928 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.677 1.771 0.828 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.315 0.892 2.756 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.926 0.537 1.479 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.252 1.736 -0.515 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.760 -0.684 0.823 1.00 0.00 C ATOM 632 CZ3 TRP A 696 1.085 0.508 -1.176 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.340 -0.698 -0.510 1.00 0.00 C ATOM 0 H TRP A 696 3.935 5.712 1.172 1.00 0.00 H new ATOM 0 HA TRP A 696 2.234 3.886 -0.530 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.411 4.858 2.328 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.793 4.648 1.688 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.588 2.779 3.838 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.567 0.223 3.484 1.00 0.00 H new ATOM 0 HE3 TRP A 696 1.053 2.659 -1.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.955 -1.611 1.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.758 0.493 -2.205 1.00 0.00 H new ATOM 0 HH2 TRP A 696 1.212 -1.638 -1.026 1.00 0.00 H new ATOM 644 N GLN A 697 1.374 5.952 -1.681 1.00 0.00 N ATOM 645 CA GLN A 697 0.591 7.069 -2.286 1.00 0.00 C ATOM 646 C GLN A 697 -0.821 6.589 -2.629 1.00 0.00 C ATOM 647 O GLN A 697 -1.013 5.752 -3.487 1.00 0.00 O ATOM 648 CB GLN A 697 1.355 7.447 -3.555 1.00 0.00 C ATOM 649 CG GLN A 697 0.763 8.728 -4.144 1.00 0.00 C ATOM 650 CD GLN A 697 1.730 9.890 -3.911 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.931 9.711 -3.935 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.253 11.083 -3.682 1.00 0.00 N ATOM 0 H GLN A 697 1.762 5.284 -2.347 1.00 0.00 H new ATOM 0 HA GLN A 697 0.485 7.918 -1.610 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.411 7.593 -3.327 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.295 6.638 -4.283 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.581 8.600 -5.211 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.200 8.943 -3.680 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.244 11.234 -3.662 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.889 11.865 -3.523 1.00 0.00 H new ATOM 661 N LEU A 698 -1.811 7.105 -1.957 1.00 0.00 N ATOM 662 CA LEU A 698 -3.207 6.669 -2.239 1.00 0.00 C ATOM 663 C LEU A 698 -3.956 7.737 -3.043 1.00 0.00 C ATOM 664 O LEU A 698 -3.377 8.693 -3.520 1.00 0.00 O ATOM 665 CB LEU A 698 -3.841 6.481 -0.857 1.00 0.00 C ATOM 666 CG LEU A 698 -4.243 7.841 -0.282 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.758 8.014 -0.397 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.834 7.915 1.191 1.00 0.00 C ATOM 0 H LEU A 698 -1.715 7.809 -1.225 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.243 5.757 -2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.716 5.835 -0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.137 5.987 -0.188 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.741 8.633 -0.839 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.046 8.982 0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -6.052 7.961 -1.445 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.258 7.222 0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.121 8.884 1.600 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.335 7.123 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.754 7.790 1.276 1.00 0.00 H new ATOM 680 N GLN A 699 -5.244 7.580 -3.189 1.00 0.00 N ATOM 681 CA GLN A 699 -6.040 8.583 -3.954 1.00 0.00 C ATOM 682 C GLN A 699 -7.521 8.474 -3.581 1.00 0.00 C ATOM 683 CB GLN A 699 -5.830 8.227 -5.429 1.00 0.00 C ATOM 684 CG GLN A 699 -6.219 6.767 -5.669 1.00 0.00 C ATOM 685 CD GLN A 699 -6.177 6.468 -7.169 1.00 0.00 C ATOM 686 OE1 GLN A 699 -7.203 6.283 -7.795 1.00 0.00 O ATOM 687 NE2 GLN A 699 -5.023 6.414 -7.779 1.00 0.00 N ATOM 0 H GLN A 699 -5.780 6.799 -2.811 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.729 9.605 -3.738 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.431 8.882 -6.060 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.788 8.386 -5.706 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.536 6.105 -5.136 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -7.218 6.577 -5.277 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -4.162 6.569 -7.255 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -4.983 6.217 -8.779 1.00 0.00 H new