USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=13 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 158:sc= -0.21 USER MOD Set 1.2: A 690 SER OG : rot -67:sc= -0.0074! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 660 THR OG1 : rot 111:sc= 0.644 USER MOD Single : A 662 TYR OH : rot 15:sc=-0.00441 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0 USER MOD Single : A 666 GLN : amide:sc= -0.512 K(o=-0.51,f=-6!) USER MOD Single : A 669 THR OG1 : rot -95:sc= -0.767! USER MOD Single : A 670 TYR OH : rot -126:sc= -0.518! USER MOD Single : A 671 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 673 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.226) 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 -87:sc= -1.56 USER MOD Single : A 679 GLN : amide:sc= -1.33 K(o=-1.3,f=-5.2!) USER MOD Single : A 681 HIS : no HD1:sc= -6.52! C(o=-6.5!,f=-9.2!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot 147:sc= 0.513! USER MOD Single : A 691 ASN : amide:sc= -4.17! C(o=-4.2!,f=-6.2!) USER MOD Single : A 697 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 699 GLN : amide:sc= -0.266 X(o=-0.27,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -6.076 -4.899 -3.990 1.00 0.00 N ATOM 2 CA ALA A 655 -6.366 -5.589 -2.700 1.00 0.00 C ATOM 3 C ALA A 655 -5.101 -5.663 -1.842 1.00 0.00 C ATOM 4 O ALA A 655 -4.162 -6.365 -2.162 1.00 0.00 O ATOM 5 CB ALA A 655 -6.827 -6.991 -3.099 1.00 0.00 C ATOM 0 HA ALA A 655 -7.117 -5.064 -2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.061 -7.566 -2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -7.716 -6.917 -3.725 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -6.033 -7.491 -3.654 1.00 0.00 H new ATOM 10 N TRP A 656 -5.069 -4.946 -0.751 1.00 0.00 N ATOM 11 CA TRP A 656 -3.864 -4.980 0.127 1.00 0.00 C ATOM 12 C TRP A 656 -3.974 -6.131 1.132 1.00 0.00 C ATOM 13 O TRP A 656 -5.051 -6.487 1.567 1.00 0.00 O ATOM 14 CB TRP A 656 -3.861 -3.635 0.852 1.00 0.00 C ATOM 15 CG TRP A 656 -2.666 -3.556 1.748 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.438 -3.130 1.372 1.00 0.00 C ATOM 17 CD2 TRP A 656 -2.562 -3.909 3.158 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.589 -3.194 2.463 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.236 -3.670 3.587 1.00 0.00 C ATOM 20 CE3 TRP A 656 -3.482 -4.409 4.098 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -0.835 -3.915 4.902 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.083 -4.658 5.421 1.00 0.00 C ATOM 23 CH2 TRP A 656 -1.762 -4.411 5.822 1.00 0.00 C ATOM 0 H TRP A 656 -5.824 -4.339 -0.430 1.00 0.00 H new ATOM 0 HA TRP A 656 -2.946 -5.139 -0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.842 -2.820 0.129 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.775 -3.522 1.435 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.165 -2.795 0.382 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.394 -2.923 2.440 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -4.502 -4.603 3.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 0.184 -3.723 5.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -3.798 -5.042 6.134 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -1.462 -4.604 6.841 1.00 0.00 H new ATOM 34 N GLN A 657 -2.866 -6.713 1.504 1.00 0.00 N ATOM 35 CA GLN A 657 -2.904 -7.840 2.483 1.00 0.00 C ATOM 36 C GLN A 657 -1.652 -7.814 3.365 1.00 0.00 C ATOM 37 O GLN A 657 -0.626 -7.286 2.985 1.00 0.00 O ATOM 38 CB GLN A 657 -2.930 -9.109 1.628 1.00 0.00 C ATOM 39 CG GLN A 657 -4.219 -9.148 0.806 1.00 0.00 C ATOM 40 CD GLN A 657 -4.198 -10.368 -0.118 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.183 -10.229 -1.325 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.197 -11.564 0.402 1.00 0.00 N ATOM 0 H GLN A 657 -1.936 -6.458 1.173 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.765 -7.780 3.149 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -2.064 -9.131 0.966 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.867 -9.991 2.266 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -5.084 -9.195 1.468 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -4.316 -8.235 0.218 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -4.210 -11.680 1.415 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.184 -12.384 -0.205 1.00 0.00 H new ATOM 51 N VAL A 658 -1.726 -8.380 4.539 1.00 0.00 N ATOM 52 CA VAL A 658 -0.534 -8.384 5.439 1.00 0.00 C ATOM 53 C VAL A 658 0.465 -9.452 4.985 1.00 0.00 C ATOM 54 O VAL A 658 0.101 -10.441 4.380 1.00 0.00 O ATOM 55 CB VAL A 658 -1.082 -8.715 6.828 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.096 -7.648 7.245 1.00 0.00 C ATOM 57 CG2 VAL A 658 -1.769 -10.082 6.795 1.00 0.00 C ATOM 0 H VAL A 658 -2.556 -8.839 4.914 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.006 -7.430 5.429 1.00 0.00 H new ATOM 0 HB VAL A 658 -0.261 -8.737 7.544 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -2.486 -7.884 8.235 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -1.609 -6.673 7.270 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -2.916 -7.625 6.527 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -2.159 -10.317 7.785 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -2.589 -10.060 6.078 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -1.048 -10.844 6.499 1.00 0.00 H new ATOM 67 N ASN A 659 1.725 -9.259 5.269 1.00 0.00 N ATOM 68 CA ASN A 659 2.745 -10.263 4.849 1.00 0.00 C ATOM 69 C ASN A 659 2.813 -10.331 3.321 1.00 0.00 C ATOM 70 O ASN A 659 2.732 -11.390 2.732 1.00 0.00 O ATOM 71 CB ASN A 659 2.256 -11.593 5.423 1.00 0.00 C ATOM 72 CG ASN A 659 3.263 -12.103 6.457 1.00 0.00 C ATOM 73 OD1 ASN A 659 4.421 -12.303 6.148 1.00 0.00 O ATOM 74 ND2 ASN A 659 2.866 -12.326 7.681 1.00 0.00 N ATOM 0 H ASN A 659 2.092 -8.451 5.773 1.00 0.00 H new ATOM 0 HA ASN A 659 3.744 -10.012 5.204 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.277 -11.464 5.885 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.137 -12.325 4.624 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.528 -12.668 8.378 1.00 0.00 H new ATOM 0 HD22 ASN A 659 1.894 -12.158 7.940 1.00 0.00 H new ATOM 81 N THR A 660 2.960 -9.206 2.675 1.00 0.00 N ATOM 82 CA THR A 660 3.030 -9.208 1.186 1.00 0.00 C ATOM 83 C THR A 660 4.177 -8.314 0.706 1.00 0.00 C ATOM 84 O THR A 660 4.283 -7.166 1.089 1.00 0.00 O ATOM 85 CB THR A 660 1.683 -8.647 0.727 1.00 0.00 C ATOM 86 OG1 THR A 660 0.635 -9.312 1.418 1.00 0.00 O ATOM 87 CG2 THR A 660 1.522 -8.864 -0.778 1.00 0.00 C ATOM 0 H THR A 660 3.034 -8.288 3.113 1.00 0.00 H new ATOM 0 HA THR A 660 3.217 -10.203 0.783 1.00 0.00 H new ATOM 0 HB THR A 660 1.642 -7.579 0.943 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.207 -8.689 2.042 1.00 0.00 H new ATOM 0 HG21 THR A 660 0.562 -8.464 -1.103 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.326 -8.353 -1.307 1.00 0.00 H new ATOM 0 HG23 THR A 660 1.563 -9.931 -0.998 1.00 0.00 H new ATOM 95 N ALA A 661 5.033 -8.831 -0.134 1.00 0.00 N ATOM 96 CA ALA A 661 6.170 -8.008 -0.641 1.00 0.00 C ATOM 97 C ALA A 661 5.714 -7.165 -1.834 1.00 0.00 C ATOM 98 O ALA A 661 5.438 -7.679 -2.900 1.00 0.00 O ATOM 99 CB ALA A 661 7.232 -9.018 -1.072 1.00 0.00 C ATOM 0 H ALA A 661 4.995 -9.786 -0.491 1.00 0.00 H new ATOM 0 HA ALA A 661 6.550 -7.318 0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 661 8.103 -8.488 -1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.526 -9.624 -0.215 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.826 -9.663 -1.851 1.00 0.00 H new ATOM 105 N TYR A 662 5.630 -5.874 -1.664 1.00 0.00 N ATOM 106 CA TYR A 662 5.186 -5.003 -2.790 1.00 0.00 C ATOM 107 C TYR A 662 6.392 -4.347 -3.469 1.00 0.00 C ATOM 108 O TYR A 662 7.419 -4.127 -2.860 1.00 0.00 O ATOM 109 CB TYR A 662 4.301 -3.938 -2.142 1.00 0.00 C ATOM 110 CG TYR A 662 2.970 -4.544 -1.769 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.262 -5.309 -2.704 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.442 -4.340 -0.488 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.026 -5.870 -2.359 1.00 0.00 C ATOM 114 CE2 TYR A 662 1.206 -4.901 -0.143 1.00 0.00 C ATOM 115 CZ TYR A 662 0.498 -5.666 -1.078 1.00 0.00 C ATOM 116 OH TYR A 662 -0.720 -6.218 -0.739 1.00 0.00 O ATOM 0 H TYR A 662 5.849 -5.385 -0.796 1.00 0.00 H new ATOM 0 HA TYR A 662 4.657 -5.568 -3.558 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.790 -3.535 -1.255 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.153 -3.106 -2.830 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.669 -5.467 -3.692 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.988 -3.750 0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.480 -6.460 -3.081 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.799 -4.743 0.845 1.00 0.00 H new ATOM 0 HH TYR A 662 -0.964 -6.901 -1.398 1.00 0.00 H new ATOM 126 N THR A 663 6.267 -4.027 -4.728 1.00 0.00 N ATOM 127 CA THR A 663 7.396 -3.376 -5.450 1.00 0.00 C ATOM 128 C THR A 663 7.077 -1.897 -5.683 1.00 0.00 C ATOM 129 O THR A 663 5.986 -1.438 -5.407 1.00 0.00 O ATOM 130 CB THR A 663 7.498 -4.118 -6.782 1.00 0.00 C ATOM 131 OG1 THR A 663 6.410 -3.742 -7.615 1.00 0.00 O ATOM 132 CG2 THR A 663 7.454 -5.627 -6.534 1.00 0.00 C ATOM 0 H THR A 663 5.430 -4.189 -5.288 1.00 0.00 H new ATOM 0 HA THR A 663 8.330 -3.421 -4.890 1.00 0.00 H new ATOM 0 HB THR A 663 8.438 -3.860 -7.270 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.474 -4.215 -8.471 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.527 -6.154 -7.485 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.288 -5.915 -5.895 1.00 0.00 H new ATOM 0 HG23 THR A 663 6.515 -5.888 -6.045 1.00 0.00 H new ATOM 140 N ALA A 664 8.016 -1.146 -6.188 1.00 0.00 N ATOM 141 CA ALA A 664 7.755 0.301 -6.434 1.00 0.00 C ATOM 142 C ALA A 664 6.743 0.471 -7.570 1.00 0.00 C ATOM 143 O ALA A 664 6.880 -0.110 -8.629 1.00 0.00 O ATOM 144 CB ALA A 664 9.109 0.885 -6.832 1.00 0.00 C ATOM 0 H ALA A 664 8.950 -1.470 -6.440 1.00 0.00 H new ATOM 0 HA ALA A 664 7.337 0.799 -5.559 1.00 0.00 H new ATOM 0 HB1 ALA A 664 9.001 1.951 -7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.822 0.737 -6.021 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.472 0.384 -7.729 1.00 0.00 H new ATOM 150 N GLY A 665 5.728 1.266 -7.361 1.00 0.00 N ATOM 151 CA GLY A 665 4.713 1.476 -8.431 1.00 0.00 C ATOM 152 C GLY A 665 3.640 0.388 -8.346 1.00 0.00 C ATOM 153 O GLY A 665 3.024 0.033 -9.331 1.00 0.00 O ATOM 0 H GLY A 665 5.559 1.779 -6.495 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.256 2.460 -8.324 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.192 1.452 -9.410 1.00 0.00 H new ATOM 157 N GLN A 666 3.407 -0.142 -7.176 1.00 0.00 N ATOM 158 CA GLN A 666 2.369 -1.205 -7.033 1.00 0.00 C ATOM 159 C GLN A 666 1.010 -0.571 -6.726 1.00 0.00 C ATOM 160 O GLN A 666 0.861 0.634 -6.733 1.00 0.00 O ATOM 161 CB GLN A 666 2.838 -2.068 -5.862 1.00 0.00 C ATOM 162 CG GLN A 666 2.850 -3.539 -6.284 1.00 0.00 C ATOM 163 CD GLN A 666 1.537 -4.202 -5.866 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.796 -3.663 -5.067 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.214 -5.360 -6.375 1.00 0.00 N ATOM 0 H GLN A 666 3.889 0.114 -6.314 1.00 0.00 H new ATOM 0 HA GLN A 666 2.249 -1.792 -7.943 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.835 -1.761 -5.547 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.177 -1.929 -5.007 1.00 0.00 H new ATOM 0 HG2 GLN A 666 2.981 -3.617 -7.363 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.692 -4.054 -5.822 1.00 0.00 H new ATOM 0 HE21 GLN A 666 1.835 -5.813 -7.045 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.341 -5.811 -6.102 1.00 0.00 H new ATOM 174 N LEU A 667 0.015 -1.373 -6.456 1.00 0.00 N ATOM 175 CA LEU A 667 -1.330 -0.808 -6.151 1.00 0.00 C ATOM 176 C LEU A 667 -2.117 -1.756 -5.243 1.00 0.00 C ATOM 177 O LEU A 667 -2.221 -2.939 -5.503 1.00 0.00 O ATOM 178 CB LEU A 667 -2.017 -0.670 -7.511 1.00 0.00 C ATOM 179 CG LEU A 667 -3.234 0.246 -7.378 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.818 0.523 -8.764 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.291 -0.434 -6.506 1.00 0.00 C ATOM 0 H LEU A 667 0.075 -2.391 -6.434 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.266 0.145 -5.626 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.320 -0.262 -8.243 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.324 -1.650 -7.876 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.932 1.186 -6.917 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -4.686 1.176 -8.669 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -3.065 1.008 -9.386 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -4.120 -0.417 -9.226 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -5.159 0.219 -6.411 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.593 -1.374 -6.967 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.875 -0.631 -5.518 1.00 0.00 H new ATOM 193 N VAL A 668 -2.678 -1.243 -4.183 1.00 0.00 N ATOM 194 CA VAL A 668 -3.466 -2.108 -3.256 1.00 0.00 C ATOM 195 C VAL A 668 -4.752 -1.388 -2.841 1.00 0.00 C ATOM 196 O VAL A 668 -4.934 -0.220 -3.120 1.00 0.00 O ATOM 197 CB VAL A 668 -2.559 -2.334 -2.042 1.00 0.00 C ATOM 198 CG1 VAL A 668 -1.129 -2.615 -2.511 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.567 -1.085 -1.151 1.00 0.00 C ATOM 0 H VAL A 668 -2.625 -0.260 -3.917 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.759 -3.051 -3.718 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.929 -3.188 -1.474 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.487 -2.775 -1.645 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -1.120 -3.506 -3.139 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.760 -1.764 -3.084 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.921 -1.249 -0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -2.202 -0.230 -1.720 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.583 -0.887 -0.811 1.00 0.00 H new ATOM 209 N THR A 669 -5.641 -2.068 -2.174 1.00 0.00 N ATOM 210 CA THR A 669 -6.904 -1.405 -1.745 1.00 0.00 C ATOM 211 C THR A 669 -7.294 -1.858 -0.336 1.00 0.00 C ATOM 212 O THR A 669 -7.525 -3.025 -0.090 1.00 0.00 O ATOM 213 CB THR A 669 -7.952 -1.846 -2.767 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.968 -3.264 -2.849 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.610 -1.256 -4.135 1.00 0.00 C ATOM 0 H THR A 669 -5.549 -3.049 -1.908 1.00 0.00 H new ATOM 0 HA THR A 669 -6.807 -0.320 -1.707 1.00 0.00 H new ATOM 0 HB THR A 669 -8.935 -1.492 -2.456 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.400 -3.555 -3.592 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.357 -1.570 -4.864 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.602 -0.168 -4.070 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.627 -1.608 -4.448 1.00 0.00 H new ATOM 223 N TYR A 670 -7.371 -0.942 0.592 1.00 0.00 N ATOM 224 CA TYR A 670 -7.750 -1.323 1.983 1.00 0.00 C ATOM 225 C TYR A 670 -9.271 -1.260 2.153 1.00 0.00 C ATOM 226 O TYR A 670 -9.831 -0.219 2.437 1.00 0.00 O ATOM 227 CB TYR A 670 -7.070 -0.288 2.880 1.00 0.00 C ATOM 228 CG TYR A 670 -5.571 -0.449 2.800 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.862 0.122 1.738 1.00 0.00 C ATOM 230 CD2 TYR A 670 -4.889 -1.164 3.792 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.471 -0.020 1.665 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.497 -1.305 3.720 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.789 -0.733 2.657 1.00 0.00 C ATOM 234 OH TYR A 670 -1.416 -0.870 2.589 1.00 0.00 O ATOM 0 H TYR A 670 -7.188 0.051 0.447 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.443 -2.340 2.229 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.354 0.718 2.571 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.404 -0.411 3.910 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.388 0.673 0.973 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.435 -1.606 4.612 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -2.925 0.420 0.844 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -2.970 -1.855 4.485 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.179 -1.820 2.639 1.00 0.00 H new ATOM 244 N ASN A 671 -9.943 -2.365 1.982 1.00 0.00 N ATOM 245 CA ASN A 671 -11.428 -2.368 2.134 1.00 0.00 C ATOM 246 C ASN A 671 -12.078 -1.511 1.045 1.00 0.00 C ATOM 247 O ASN A 671 -12.700 -2.019 0.133 1.00 0.00 O ATOM 248 CB ASN A 671 -11.687 -1.764 3.515 1.00 0.00 C ATOM 249 CG ASN A 671 -12.401 -2.792 4.394 1.00 0.00 C ATOM 250 OD1 ASN A 671 -11.769 -3.532 5.121 1.00 0.00 O ATOM 251 ND2 ASN A 671 -13.704 -2.870 4.358 1.00 0.00 N ATOM 0 H ASN A 671 -9.529 -3.266 1.744 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.848 -3.370 2.040 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -10.745 -1.466 3.976 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -12.295 -0.864 3.422 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -14.190 -3.552 4.940 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -14.235 -2.249 3.748 1.00 0.00 H new ATOM 258 N GLY A 672 -11.940 -0.216 1.131 1.00 0.00 N ATOM 259 CA GLY A 672 -12.554 0.667 0.100 1.00 0.00 C ATOM 260 C GLY A 672 -11.611 1.831 -0.209 1.00 0.00 C ATOM 261 O GLY A 672 -12.008 2.831 -0.771 1.00 0.00 O ATOM 0 H GLY A 672 -11.429 0.268 1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -12.754 0.098 -0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.512 1.047 0.456 1.00 0.00 H new ATOM 265 N LYS A 673 -10.364 1.710 0.155 1.00 0.00 N ATOM 266 CA LYS A 673 -9.398 2.812 -0.118 1.00 0.00 C ATOM 267 C LYS A 673 -8.415 2.395 -1.215 1.00 0.00 C ATOM 268 O LYS A 673 -8.096 1.233 -1.364 1.00 0.00 O ATOM 269 CB LYS A 673 -8.662 3.033 1.202 1.00 0.00 C ATOM 270 CG LYS A 673 -9.678 3.179 2.335 1.00 0.00 C ATOM 271 CD LYS A 673 -9.607 4.597 2.906 1.00 0.00 C ATOM 272 CE LYS A 673 -10.838 4.860 3.774 1.00 0.00 C ATOM 273 NZ LYS A 673 -10.622 4.047 5.003 1.00 0.00 N ATOM 0 H LYS A 673 -9.972 0.896 0.629 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.895 3.718 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -7.995 2.195 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -8.041 3.927 1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.683 2.975 1.965 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -9.472 2.450 3.118 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -8.699 4.717 3.498 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -9.558 5.325 2.096 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -10.934 5.919 4.013 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -11.753 4.565 3.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -11.368 3.326 5.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -9.694 3.580 4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -10.653 4.666 5.838 1.00 0.00 H new ATOM 287 N THR A 674 -7.933 3.335 -1.981 1.00 0.00 N ATOM 288 CA THR A 674 -6.969 2.994 -3.068 1.00 0.00 C ATOM 289 C THR A 674 -5.555 3.428 -2.671 1.00 0.00 C ATOM 290 O THR A 674 -5.339 4.541 -2.230 1.00 0.00 O ATOM 291 CB THR A 674 -7.449 3.785 -4.285 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.764 3.372 -4.628 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.508 3.530 -5.465 1.00 0.00 C ATOM 0 H THR A 674 -8.165 4.325 -1.902 1.00 0.00 H new ATOM 0 HA THR A 674 -6.931 1.923 -3.267 1.00 0.00 H new ATOM 0 HB THR A 674 -7.452 4.849 -4.049 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.074 3.880 -5.407 1.00 0.00 H new ATOM 0 HG21 THR A 674 -6.851 4.094 -6.332 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.499 3.848 -5.201 1.00 0.00 H new ATOM 0 HG23 THR A 674 -6.503 2.466 -5.703 1.00 0.00 H new ATOM 301 N TYR A 675 -4.591 2.561 -2.824 1.00 0.00 N ATOM 302 CA TYR A 675 -3.194 2.930 -2.452 1.00 0.00 C ATOM 303 C TYR A 675 -2.209 2.459 -3.524 1.00 0.00 C ATOM 304 O TYR A 675 -2.493 1.563 -4.293 1.00 0.00 O ATOM 305 CB TYR A 675 -2.931 2.204 -1.134 1.00 0.00 C ATOM 306 CG TYR A 675 -3.495 3.014 0.006 1.00 0.00 C ATOM 307 CD1 TYR A 675 -4.832 2.852 0.385 1.00 0.00 C ATOM 308 CD2 TYR A 675 -2.681 3.927 0.687 1.00 0.00 C ATOM 309 CE1 TYR A 675 -5.356 3.601 1.443 1.00 0.00 C ATOM 310 CE2 TYR A 675 -3.205 4.678 1.745 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.543 4.515 2.124 1.00 0.00 C ATOM 312 OH TYR A 675 -5.060 5.253 3.170 1.00 0.00 O ATOM 0 H TYR A 675 -4.709 1.616 -3.189 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.068 4.009 -2.361 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.389 1.215 -1.153 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -1.860 2.057 -0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -5.460 2.148 -0.140 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -1.649 4.052 0.396 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -6.388 3.474 1.735 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -2.577 5.383 2.269 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.329 5.566 3.742 1.00 0.00 H new ATOM 322 N LYS A 676 -1.050 3.056 -3.573 1.00 0.00 N ATOM 323 CA LYS A 676 -0.040 2.645 -4.586 1.00 0.00 C ATOM 324 C LYS A 676 1.346 2.567 -3.942 1.00 0.00 C ATOM 325 O LYS A 676 1.774 3.471 -3.252 1.00 0.00 O ATOM 326 CB LYS A 676 -0.070 3.740 -5.651 1.00 0.00 C ATOM 327 CG LYS A 676 -1.313 3.569 -6.523 1.00 0.00 C ATOM 328 CD LYS A 676 -2.192 4.814 -6.402 1.00 0.00 C ATOM 329 CE LYS A 676 -2.258 5.527 -7.754 1.00 0.00 C ATOM 330 NZ LYS A 676 -1.955 6.954 -7.450 1.00 0.00 N ATOM 0 H LYS A 676 -0.759 3.812 -2.953 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.256 1.663 -5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.077 4.722 -5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.829 3.689 -6.266 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -1.023 3.414 -7.562 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -1.870 2.685 -6.212 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.194 4.534 -6.077 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -1.787 5.485 -5.644 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -1.536 5.111 -8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -3.243 5.420 -8.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -1.981 7.509 -8.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -2.663 7.325 -6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -1.009 7.025 -7.024 1.00 0.00 H new ATOM 344 N CYS A 677 2.049 1.493 -4.162 1.00 0.00 N ATOM 345 CA CYS A 677 3.409 1.356 -3.563 1.00 0.00 C ATOM 346 C CYS A 677 4.426 2.150 -4.385 1.00 0.00 C ATOM 347 O CYS A 677 4.350 2.207 -5.596 1.00 0.00 O ATOM 348 CB CYS A 677 3.722 -0.139 -3.625 1.00 0.00 C ATOM 349 SG CYS A 677 4.548 -0.645 -2.096 1.00 0.00 S ATOM 0 H CYS A 677 1.743 0.703 -4.730 1.00 0.00 H new ATOM 0 HA CYS A 677 3.453 1.738 -2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.803 -0.709 -3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.359 -0.353 -4.483 1.00 0.00 H new ATOM 0 HG CYS A 677 5.829 -0.456 -2.212 1.00 0.00 H new ATOM 355 N LEU A 678 5.378 2.765 -3.738 1.00 0.00 N ATOM 356 CA LEU A 678 6.393 3.554 -4.489 1.00 0.00 C ATOM 357 C LEU A 678 7.781 2.925 -4.333 1.00 0.00 C ATOM 358 O LEU A 678 8.691 3.216 -5.084 1.00 0.00 O ATOM 359 CB LEU A 678 6.364 4.946 -3.858 1.00 0.00 C ATOM 360 CG LEU A 678 6.988 5.952 -4.824 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.901 6.528 -5.734 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.641 7.085 -4.028 1.00 0.00 C ATOM 0 H LEU A 678 5.496 2.755 -2.725 1.00 0.00 H new ATOM 0 HA LEU A 678 6.178 3.585 -5.557 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.338 5.233 -3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.911 4.942 -2.915 1.00 0.00 H new ATOM 0 HG LEU A 678 7.743 5.453 -5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 678 6.346 7.246 -6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 678 5.436 5.721 -6.301 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.146 7.028 -5.127 1.00 0.00 H new ATOM 0 HD21 LEU A 678 8.087 7.803 -4.716 1.00 0.00 H new ATOM 0 HD22 LEU A 678 6.887 7.585 -3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.416 6.675 -3.380 1.00 0.00 H new ATOM 374 N GLN A 679 7.953 2.069 -3.363 1.00 0.00 N ATOM 375 CA GLN A 679 9.286 1.429 -3.165 1.00 0.00 C ATOM 376 C GLN A 679 9.117 -0.045 -2.764 1.00 0.00 C ATOM 377 O GLN A 679 8.212 -0.379 -2.025 1.00 0.00 O ATOM 378 CB GLN A 679 9.938 2.220 -2.032 1.00 0.00 C ATOM 379 CG GLN A 679 10.800 3.341 -2.616 1.00 0.00 C ATOM 380 CD GLN A 679 12.271 2.921 -2.588 1.00 0.00 C ATOM 381 OE1 GLN A 679 12.587 1.795 -2.260 1.00 0.00 O ATOM 382 NE2 GLN A 679 13.190 3.786 -2.921 1.00 0.00 N ATOM 0 H GLN A 679 7.231 1.785 -2.701 1.00 0.00 H new ATOM 0 HA GLN A 679 9.888 1.442 -4.073 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.172 2.639 -1.380 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.551 1.559 -1.419 1.00 0.00 H new ATOM 0 HG2 GLN A 679 10.492 3.556 -3.639 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.661 4.257 -2.042 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.925 4.732 -3.196 1.00 0.00 H new ATOM 0 HE22 GLN A 679 14.174 3.516 -2.906 1.00 0.00 H new ATOM 391 N PRO A 680 9.998 -0.883 -3.260 1.00 0.00 N ATOM 392 CA PRO A 680 9.940 -2.331 -2.939 1.00 0.00 C ATOM 393 C PRO A 680 10.071 -2.562 -1.433 1.00 0.00 C ATOM 394 O PRO A 680 11.120 -2.361 -0.854 1.00 0.00 O ATOM 395 CB PRO A 680 11.155 -2.890 -3.686 1.00 0.00 C ATOM 396 CG PRO A 680 11.864 -1.734 -4.417 1.00 0.00 C ATOM 397 CD PRO A 680 11.088 -0.436 -4.160 1.00 0.00 C ATOM 0 HA PRO A 680 9.000 -2.802 -3.227 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.839 -3.371 -2.987 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.841 -3.652 -4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.890 -1.637 -4.063 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.914 -1.938 -5.487 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.714 0.324 -3.692 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.700 -0.006 -5.084 1.00 0.00 H new ATOM 405 N HIS A 681 9.016 -2.991 -0.794 1.00 0.00 N ATOM 406 CA HIS A 681 9.082 -3.241 0.675 1.00 0.00 C ATOM 407 C HIS A 681 8.099 -4.351 1.065 1.00 0.00 C ATOM 408 O HIS A 681 7.476 -4.962 0.220 1.00 0.00 O ATOM 409 CB HIS A 681 8.686 -1.913 1.322 1.00 0.00 C ATOM 410 CG HIS A 681 9.783 -0.909 1.100 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.120 -1.226 1.280 1.00 0.00 N ATOM 412 CD2 HIS A 681 9.760 0.404 0.699 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.841 -0.128 0.989 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.061 0.895 0.629 1.00 0.00 N ATOM 0 H HIS A 681 8.111 -3.179 -1.226 1.00 0.00 H new ATOM 0 HA HIS A 681 10.071 -3.568 0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.752 -1.550 0.893 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.514 -2.052 2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 681 8.868 0.970 0.472 1.00 0.00 H new ATOM 0 HE1 HIS A 681 12.919 -0.080 1.040 1.00 0.00 H new ATOM 0 HE2 HIS A 681 11.355 1.834 0.361 1.00 0.00 H new ATOM 422 N THR A 682 7.961 -4.620 2.333 1.00 0.00 N ATOM 423 CA THR A 682 7.023 -5.696 2.766 1.00 0.00 C ATOM 424 C THR A 682 5.909 -5.118 3.644 1.00 0.00 C ATOM 425 O THR A 682 6.161 -4.532 4.679 1.00 0.00 O ATOM 426 CB THR A 682 7.885 -6.673 3.566 1.00 0.00 C ATOM 427 OG1 THR A 682 8.719 -7.402 2.675 1.00 0.00 O ATOM 428 CG2 THR A 682 6.986 -7.642 4.336 1.00 0.00 C ATOM 0 H THR A 682 8.455 -4.144 3.087 1.00 0.00 H new ATOM 0 HA THR A 682 6.534 -6.179 1.920 1.00 0.00 H new ATOM 0 HB THR A 682 8.502 -6.119 4.273 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.274 -8.028 3.185 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.603 -8.337 4.905 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.347 -7.081 5.019 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.366 -8.199 3.634 1.00 0.00 H new ATOM 436 N SER A 683 4.679 -5.284 3.240 1.00 0.00 N ATOM 437 CA SER A 683 3.547 -4.750 4.052 1.00 0.00 C ATOM 438 C SER A 683 3.185 -5.739 5.162 1.00 0.00 C ATOM 439 O SER A 683 3.302 -6.938 5.001 1.00 0.00 O ATOM 440 CB SER A 683 2.389 -4.608 3.066 1.00 0.00 C ATOM 441 OG SER A 683 2.492 -3.359 2.396 1.00 0.00 O ATOM 0 H SER A 683 4.408 -5.766 2.383 1.00 0.00 H new ATOM 0 HA SER A 683 3.792 -3.804 4.534 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.410 -5.424 2.343 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.437 -4.673 3.593 1.00 0.00 H new ATOM 0 HG SER A 683 2.154 -3.450 1.481 1.00 0.00 H new ATOM 447 N LEU A 684 2.745 -5.247 6.290 1.00 0.00 N ATOM 448 CA LEU A 684 2.377 -6.164 7.406 1.00 0.00 C ATOM 449 C LEU A 684 1.355 -5.499 8.333 1.00 0.00 C ATOM 450 O LEU A 684 0.837 -4.437 8.044 1.00 0.00 O ATOM 451 CB LEU A 684 3.695 -6.439 8.143 1.00 0.00 C ATOM 452 CG LEU A 684 3.992 -5.304 9.128 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.416 -5.451 9.667 1.00 0.00 C ATOM 454 CD2 LEU A 684 3.854 -3.958 8.414 1.00 0.00 C ATOM 0 H LEU A 684 2.625 -4.253 6.486 1.00 0.00 H new ATOM 0 HA LEU A 684 1.914 -7.084 7.050 1.00 0.00 H new ATOM 0 HB2 LEU A 684 3.632 -7.387 8.677 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.510 -6.531 7.425 1.00 0.00 H new ATOM 0 HG LEU A 684 3.285 -5.351 9.956 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.625 -4.643 10.368 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.514 -6.409 10.178 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.124 -5.407 8.840 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.065 -3.151 9.115 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.560 -3.912 7.584 1.00 0.00 H new ATOM 0 HD23 LEU A 684 2.838 -3.851 8.033 1.00 0.00 H new ATOM 466 N ALA A 685 1.064 -6.117 9.447 1.00 0.00 N ATOM 467 CA ALA A 685 0.079 -5.523 10.395 1.00 0.00 C ATOM 468 C ALA A 685 0.610 -4.196 10.942 1.00 0.00 C ATOM 469 O ALA A 685 0.977 -4.089 12.095 1.00 0.00 O ATOM 470 CB ALA A 685 -0.060 -6.549 11.520 1.00 0.00 C ATOM 0 H ALA A 685 1.466 -7.007 9.741 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.878 -5.312 9.918 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.771 -6.183 12.261 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.418 -7.493 11.109 1.00 0.00 H new ATOM 0 HB3 ALA A 685 0.910 -6.703 11.993 1.00 0.00 H new ATOM 476 N GLY A 686 0.657 -3.187 10.118 1.00 0.00 N ATOM 477 CA GLY A 686 1.164 -1.865 10.581 1.00 0.00 C ATOM 478 C GLY A 686 1.018 -0.848 9.449 1.00 0.00 C ATOM 479 O GLY A 686 0.712 0.306 9.673 1.00 0.00 O ATOM 0 H GLY A 686 0.365 -3.221 9.141 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.606 -1.535 11.457 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.209 -1.947 10.880 1.00 0.00 H new ATOM 483 N TRP A 687 1.231 -1.270 8.232 1.00 0.00 N ATOM 484 CA TRP A 687 1.101 -0.326 7.084 1.00 0.00 C ATOM 485 C TRP A 687 -0.339 -0.321 6.568 1.00 0.00 C ATOM 486 O TRP A 687 -0.584 -0.260 5.379 1.00 0.00 O ATOM 487 CB TRP A 687 2.054 -0.867 6.017 1.00 0.00 C ATOM 488 CG TRP A 687 3.466 -0.698 6.481 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.833 -0.118 7.646 1.00 0.00 C ATOM 490 CD2 TRP A 687 4.700 -1.098 5.816 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.212 -0.139 7.742 1.00 0.00 N ATOM 492 CE2 TRP A 687 5.792 -0.733 6.639 1.00 0.00 C ATOM 493 CE3 TRP A 687 4.976 -1.737 4.594 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.111 -0.991 6.263 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.302 -1.999 4.213 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.367 -1.627 5.046 1.00 0.00 C ATOM 0 H TRP A 687 1.489 -2.225 7.983 1.00 0.00 H new ATOM 0 HA TRP A 687 1.342 0.700 7.361 1.00 0.00 H new ATOM 0 HB2 TRP A 687 1.845 -1.920 5.827 1.00 0.00 H new ATOM 0 HB3 TRP A 687 1.903 -0.338 5.076 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.159 0.295 8.382 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.737 0.238 8.531 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.163 -2.028 3.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 7.927 -0.701 6.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.503 -2.490 3.272 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.384 -1.832 4.747 1.00 0.00 H new ATOM 507 N GLU A 688 -1.295 -0.390 7.454 1.00 0.00 N ATOM 508 CA GLU A 688 -2.720 -0.394 7.006 1.00 0.00 C ATOM 509 C GLU A 688 -3.260 1.040 6.913 1.00 0.00 C ATOM 510 O GLU A 688 -3.851 1.405 5.916 1.00 0.00 O ATOM 511 CB GLU A 688 -3.519 -1.209 8.041 1.00 0.00 C ATOM 512 CG GLU A 688 -2.597 -2.155 8.822 1.00 0.00 C ATOM 513 CD GLU A 688 -3.440 -3.203 9.551 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.641 -3.224 9.334 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.872 -3.966 10.315 1.00 0.00 O ATOM 0 H GLU A 688 -1.154 -0.444 8.463 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.811 -0.838 6.015 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -4.023 -0.533 8.732 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.295 -1.785 7.536 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.899 -2.643 8.142 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -2.001 -1.590 9.539 1.00 0.00 H new ATOM 522 N PRO A 689 -3.046 1.820 7.948 1.00 0.00 N ATOM 523 CA PRO A 689 -3.530 3.219 7.948 1.00 0.00 C ATOM 524 C PRO A 689 -2.708 4.053 6.963 1.00 0.00 C ATOM 525 O PRO A 689 -2.995 5.209 6.720 1.00 0.00 O ATOM 526 CB PRO A 689 -3.265 3.664 9.390 1.00 0.00 C ATOM 527 CG PRO A 689 -2.621 2.493 10.156 1.00 0.00 C ATOM 528 CD PRO A 689 -2.326 1.365 9.160 1.00 0.00 C ATOM 0 HA PRO A 689 -4.572 3.329 7.649 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.606 4.532 9.403 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.196 3.964 9.871 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.702 2.819 10.643 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.290 2.140 10.941 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.257 1.251 8.980 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.694 0.402 9.515 1.00 0.00 H new ATOM 536 N SER A 690 -1.678 3.475 6.403 1.00 0.00 N ATOM 537 CA SER A 690 -0.826 4.231 5.443 1.00 0.00 C ATOM 538 C SER A 690 -0.193 5.430 6.152 1.00 0.00 C ATOM 539 O SER A 690 -0.277 6.553 5.695 1.00 0.00 O ATOM 540 CB SER A 690 -1.775 4.691 4.339 1.00 0.00 C ATOM 541 OG SER A 690 -2.271 5.986 4.650 1.00 0.00 O ATOM 0 H SER A 690 -1.391 2.511 6.570 1.00 0.00 H new ATOM 0 HA SER A 690 -0.012 3.628 5.041 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.254 4.710 3.382 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.602 3.988 4.239 1.00 0.00 H new ATOM 0 HG SER A 690 -2.850 5.934 5.439 1.00 0.00 H new ATOM 547 N ASN A 691 0.437 5.199 7.274 1.00 0.00 N ATOM 548 CA ASN A 691 1.069 6.327 8.018 1.00 0.00 C ATOM 549 C ASN A 691 2.450 6.651 7.438 1.00 0.00 C ATOM 550 O ASN A 691 3.240 7.345 8.046 1.00 0.00 O ATOM 551 CB ASN A 691 1.194 5.829 9.458 1.00 0.00 C ATOM 552 CG ASN A 691 2.176 4.658 9.514 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.374 4.856 9.551 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.716 3.436 9.521 1.00 0.00 N ATOM 0 H ASN A 691 0.541 4.281 7.706 1.00 0.00 H new ATOM 0 HA ASN A 691 0.481 7.242 7.950 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.539 6.637 10.104 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.219 5.517 9.831 1.00 0.00 H new ATOM 0 HD21 ASN A 691 2.363 2.648 9.558 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.710 3.270 9.490 1.00 0.00 H new ATOM 561 N VAL A 692 2.748 6.158 6.265 1.00 0.00 N ATOM 562 CA VAL A 692 4.076 6.447 5.653 1.00 0.00 C ATOM 563 C VAL A 692 3.910 6.783 4.165 1.00 0.00 C ATOM 564 O VAL A 692 4.123 5.942 3.315 1.00 0.00 O ATOM 565 CB VAL A 692 4.884 5.161 5.828 1.00 0.00 C ATOM 566 CG1 VAL A 692 4.989 4.824 7.317 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.182 4.016 5.097 1.00 0.00 C ATOM 0 H VAL A 692 2.130 5.569 5.706 1.00 0.00 H new ATOM 0 HA VAL A 692 4.568 7.301 6.118 1.00 0.00 H new ATOM 0 HB VAL A 692 5.883 5.300 5.414 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.565 3.907 7.443 1.00 0.00 H new ATOM 0 HG12 VAL A 692 5.487 5.640 7.841 1.00 0.00 H new ATOM 0 HG13 VAL A 692 3.990 4.684 7.730 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.757 3.098 5.221 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.184 3.877 5.512 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.104 4.255 4.036 1.00 0.00 H new ATOM 577 N PRO A 693 3.530 8.010 3.897 1.00 0.00 N ATOM 578 CA PRO A 693 3.332 8.460 2.497 1.00 0.00 C ATOM 579 C PRO A 693 4.645 8.371 1.714 1.00 0.00 C ATOM 580 O PRO A 693 4.665 8.455 0.502 1.00 0.00 O ATOM 581 CB PRO A 693 2.889 9.917 2.671 1.00 0.00 C ATOM 582 CG PRO A 693 2.847 10.247 4.176 1.00 0.00 C ATOM 583 CD PRO A 693 3.282 9.005 4.967 1.00 0.00 C ATOM 0 HA PRO A 693 2.615 7.858 1.939 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.580 10.585 2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.907 10.069 2.224 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.507 11.086 4.397 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.841 10.548 4.469 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.177 9.195 5.559 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.507 8.673 5.658 1.00 0.00 H new ATOM 591 N ALA A 694 5.743 8.206 2.399 1.00 0.00 N ATOM 592 CA ALA A 694 7.055 8.114 1.697 1.00 0.00 C ATOM 593 C ALA A 694 7.015 7.010 0.634 1.00 0.00 C ATOM 594 O ALA A 694 7.640 7.113 -0.402 1.00 0.00 O ATOM 595 CB ALA A 694 8.065 7.771 2.791 1.00 0.00 C ATOM 0 H ALA A 694 5.789 8.131 3.415 1.00 0.00 H new ATOM 0 HA ALA A 694 7.312 9.039 1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.060 7.685 2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.066 8.558 3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.790 6.824 3.256 1.00 0.00 H new ATOM 601 N LEU A 695 6.285 5.956 0.884 1.00 0.00 N ATOM 602 CA LEU A 695 6.209 4.850 -0.115 1.00 0.00 C ATOM 603 C LEU A 695 4.748 4.458 -0.370 1.00 0.00 C ATOM 604 O LEU A 695 4.457 3.622 -1.202 1.00 0.00 O ATOM 605 CB LEU A 695 6.972 3.683 0.521 1.00 0.00 C ATOM 606 CG LEU A 695 6.556 3.527 1.987 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.080 3.130 2.064 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.402 2.437 2.645 1.00 0.00 C ATOM 0 H LEU A 695 5.740 5.813 1.734 1.00 0.00 H new ATOM 0 HA LEU A 695 6.632 5.139 -1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.766 2.762 -0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.046 3.860 0.455 1.00 0.00 H new ATOM 0 HG LEU A 695 6.708 4.474 2.505 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.787 3.020 3.108 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.470 3.903 1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 695 4.930 2.184 1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 695 7.106 2.326 3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.249 1.493 2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.455 2.714 2.594 1.00 0.00 H new ATOM 620 N TRP A 696 3.829 5.049 0.343 1.00 0.00 N ATOM 621 CA TRP A 696 2.393 4.700 0.142 1.00 0.00 C ATOM 622 C TRP A 696 1.622 5.895 -0.430 1.00 0.00 C ATOM 623 O TRP A 696 1.209 6.781 0.293 1.00 0.00 O ATOM 624 CB TRP A 696 1.870 4.360 1.538 1.00 0.00 C ATOM 625 CG TRP A 696 1.911 2.879 1.753 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.351 2.275 2.881 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.502 1.810 0.851 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.240 0.905 2.729 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.723 0.568 1.493 1.00 0.00 C ATOM 630 CE3 TRP A 696 0.968 1.795 -0.451 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.424 -0.644 0.869 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.666 0.577 -1.083 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.894 -0.640 -0.424 1.00 0.00 C ATOM 0 H TRP A 696 4.009 5.757 1.055 1.00 0.00 H new ATOM 0 HA TRP A 696 2.270 3.876 -0.561 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.474 4.862 2.294 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.849 4.724 1.652 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.728 2.781 3.758 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.507 0.226 3.442 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.789 2.726 -0.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.601 -1.578 1.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.256 0.578 -2.082 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.660 -1.573 -0.915 1.00 0.00 H new ATOM 644 N GLN A 697 1.418 5.925 -1.718 1.00 0.00 N ATOM 645 CA GLN A 697 0.663 7.059 -2.327 1.00 0.00 C ATOM 646 C GLN A 697 -0.779 6.627 -2.614 1.00 0.00 C ATOM 647 O GLN A 697 -1.033 5.839 -3.502 1.00 0.00 O ATOM 648 CB GLN A 697 1.399 7.374 -3.628 1.00 0.00 C ATOM 649 CG GLN A 697 0.778 8.613 -4.277 1.00 0.00 C ATOM 650 CD GLN A 697 1.430 8.859 -5.639 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.688 8.559 -5.811 1.00 0.00 O flip ATOM 652 NE2 GLN A 697 0.787 9.330 -6.557 1.00 0.00 N flip ATOM 0 H GLN A 697 1.740 5.215 -2.375 1.00 0.00 H new ATOM 0 HA GLN A 697 0.614 7.928 -1.671 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.456 7.546 -3.428 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.338 6.524 -4.308 1.00 0.00 H new ATOM 0 HG2 GLN A 697 -0.296 8.474 -4.397 1.00 0.00 H new ATOM 0 HG3 GLN A 697 0.917 9.482 -3.633 1.00 0.00 H new ATOM 0 HE21 GLN A 697 -0.197 9.565 -6.423 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.231 9.490 -7.461 1.00 0.00 H new ATOM 661 N LEU A 698 -1.723 7.128 -1.864 1.00 0.00 N ATOM 662 CA LEU A 698 -3.141 6.730 -2.095 1.00 0.00 C ATOM 663 C LEU A 698 -3.898 7.826 -2.849 1.00 0.00 C ATOM 664 O LEU A 698 -3.347 8.853 -3.195 1.00 0.00 O ATOM 665 CB LEU A 698 -3.722 6.511 -0.691 1.00 0.00 C ATOM 666 CG LEU A 698 -4.255 7.829 -0.119 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.779 7.855 -0.243 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.862 7.939 1.356 1.00 0.00 C ATOM 0 H LEU A 698 -1.575 7.793 -1.105 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.224 5.834 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.525 5.775 -0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.954 6.106 -0.032 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.829 8.666 -0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.161 8.792 0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -6.060 7.773 -1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.204 7.019 0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.240 8.876 1.764 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.289 7.103 1.910 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.776 7.916 1.446 1.00 0.00 H new ATOM 680 N GLN A 699 -5.159 7.612 -3.102 1.00 0.00 N ATOM 681 CA GLN A 699 -5.958 8.639 -3.833 1.00 0.00 C ATOM 682 C GLN A 699 -7.454 8.412 -3.602 1.00 0.00 C ATOM 683 CB GLN A 699 -5.604 8.443 -5.307 1.00 0.00 C ATOM 684 CG GLN A 699 -6.002 7.032 -5.747 1.00 0.00 C ATOM 685 CD GLN A 699 -6.521 7.073 -7.185 1.00 0.00 C ATOM 686 OE1 GLN A 699 -7.701 7.256 -7.412 1.00 0.00 O ATOM 687 NE2 GLN A 699 -5.685 6.907 -8.173 1.00 0.00 N ATOM 0 H GLN A 699 -5.672 6.772 -2.835 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.737 9.651 -3.493 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.120 9.184 -5.917 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.535 8.594 -5.458 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.145 6.363 -5.678 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.770 6.636 -5.083 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -4.695 6.753 -7.983 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -6.022 6.931 -9.136 1.00 0.00 H new TER 696 GLN A 699