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 -27:sc= 0.222 USER MOD Set 1.2: A 690 SER OG : rot -51:sc= -0.522! USER MOD Single : A 657 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 659 ASN : amide:sc= -0.201 K(o=-0.2,f=-1.1!) USER MOD Single : A 660 THR OG1 : rot 104:sc= 1.1 USER MOD Single : A 662 TYR OH : rot 30:sc= 0.0717 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0 USER MOD Single : A 666 GLN : amide:sc= -1.49! X(o=-1.5!,f=-1.7) USER MOD Single : A 669 THR OG1 : rot 46:sc= -1.64! USER MOD Single : A 670 TYR OH : rot -119:sc= -0.702! USER MOD Single : A 671 ASN : amide:sc= -0.0174 X(o=-0.017,f=-0.017) 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+ -106:sc= -0.494 (180deg=-2.52!) USER MOD Single : A 677 CYS SG : rot 77:sc= 1.54 USER MOD Single : A 679 GLN : amide:sc= -0.254 X(o=-0.25,f=-0.51) USER MOD Single : A 681 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-4.2!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -177:sc= 0.795! USER MOD Single : A 691 ASN : amide:sc= -1.28 K(o=-1.3,f=-2.6!) USER MOD Single : A 697 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 699 GLN : amide:sc= -0.314 K(o=-0.31,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 655 -6.117 -6.819 -4.150 1.00 0.00 N ATOM 2 CA ALA A 655 -6.363 -5.957 -2.960 1.00 0.00 C ATOM 3 C ALA A 655 -5.189 -6.058 -1.984 1.00 0.00 C ATOM 4 O ALA A 655 -4.334 -6.912 -2.113 1.00 0.00 O ATOM 5 CB ALA A 655 -7.637 -6.513 -2.325 1.00 0.00 C ATOM 0 HA ALA A 655 -6.466 -4.905 -3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 655 -7.886 -5.930 -1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 655 -8.457 -6.453 -3.041 1.00 0.00 H new ATOM 0 HB3 ALA A 655 -7.478 -7.553 -2.042 1.00 0.00 H new ATOM 10 N TRP A 656 -5.140 -5.193 -1.008 1.00 0.00 N ATOM 11 CA TRP A 656 -4.020 -5.245 -0.027 1.00 0.00 C ATOM 12 C TRP A 656 -3.990 -6.606 0.670 1.00 0.00 C ATOM 13 O TRP A 656 -5.005 -7.253 0.833 1.00 0.00 O ATOM 14 CB TRP A 656 -4.323 -4.138 0.981 1.00 0.00 C ATOM 15 CG TRP A 656 -3.241 -4.100 2.011 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.972 -3.687 1.788 1.00 0.00 C ATOM 17 CD2 TRP A 656 -3.306 -4.485 3.415 1.00 0.00 C ATOM 18 NE1 TRP A 656 -1.254 -3.794 2.966 1.00 0.00 N ATOM 19 CE2 TRP A 656 -2.034 -4.280 3.998 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.336 -4.986 4.232 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.789 -4.562 5.342 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -4.094 -5.271 5.587 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.823 -5.059 6.140 1.00 0.00 C ATOM 0 H TRP A 656 -5.825 -4.455 -0.848 1.00 0.00 H new ATOM 0 HA TRP A 656 -3.049 -5.109 -0.504 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -4.391 -3.176 0.473 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -5.288 -4.317 1.456 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.583 -3.332 0.845 1.00 0.00 H new ATOM 0 HE1 TRP A 656 -0.270 -3.545 3.061 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -5.318 -5.153 3.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.808 -4.398 5.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.891 -5.655 6.206 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.643 -5.280 7.182 1.00 0.00 H new ATOM 34 N GLN A 657 -2.833 -7.045 1.083 1.00 0.00 N ATOM 35 CA GLN A 657 -2.737 -8.365 1.771 1.00 0.00 C ATOM 36 C GLN A 657 -1.628 -8.332 2.826 1.00 0.00 C ATOM 37 O GLN A 657 -0.459 -8.442 2.513 1.00 0.00 O ATOM 38 CB GLN A 657 -2.392 -9.365 0.667 1.00 0.00 C ATOM 39 CG GLN A 657 -3.620 -9.602 -0.214 1.00 0.00 C ATOM 40 CD GLN A 657 -3.457 -10.920 -0.971 1.00 0.00 C ATOM 41 OE1 GLN A 657 -2.597 -11.044 -1.821 1.00 0.00 O ATOM 42 NE2 GLN A 657 -4.250 -11.920 -0.696 1.00 0.00 N ATOM 0 H GLN A 657 -1.949 -6.547 0.974 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.661 -8.628 2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -1.567 -8.986 0.064 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -2.060 -10.306 1.106 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -4.521 -9.631 0.399 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -3.740 -8.778 -0.918 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -4.972 -11.817 0.017 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -4.147 -12.804 -1.194 1.00 0.00 H new ATOM 51 N VAL A 658 -1.981 -8.184 4.074 1.00 0.00 N ATOM 52 CA VAL A 658 -0.939 -8.148 5.141 1.00 0.00 C ATOM 53 C VAL A 658 0.110 -9.233 4.891 1.00 0.00 C ATOM 54 O VAL A 658 -0.186 -10.284 4.358 1.00 0.00 O ATOM 55 CB VAL A 658 -1.688 -8.421 6.445 1.00 0.00 C ATOM 56 CG1 VAL A 658 -2.565 -9.665 6.288 1.00 0.00 C ATOM 57 CG2 VAL A 658 -0.676 -8.654 7.569 1.00 0.00 C ATOM 0 H VAL A 658 -2.942 -8.087 4.401 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.413 -7.194 5.168 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.318 -7.564 6.686 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -3.097 -9.855 7.220 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -3.285 -9.504 5.486 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.939 -10.524 6.046 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -1.206 -8.849 8.501 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -0.049 -9.511 7.322 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -0.051 -7.768 7.685 1.00 0.00 H new ATOM 67 N ASN A 659 1.334 -8.988 5.269 1.00 0.00 N ATOM 68 CA ASN A 659 2.399 -10.007 5.048 1.00 0.00 C ATOM 69 C ASN A 659 2.561 -10.274 3.549 1.00 0.00 C ATOM 70 O ASN A 659 2.389 -11.384 3.084 1.00 0.00 O ATOM 71 CB ASN A 659 1.898 -11.263 5.765 1.00 0.00 C ATOM 72 CG ASN A 659 3.008 -11.825 6.656 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.793 -11.082 7.209 1.00 0.00 O ATOM 74 ND2 ASN A 659 3.105 -13.117 6.821 1.00 0.00 N ATOM 0 H ASN A 659 1.643 -8.127 5.721 1.00 0.00 H new ATOM 0 HA ASN A 659 3.370 -9.684 5.424 1.00 0.00 H new ATOM 0 HB2 ASN A 659 1.021 -11.025 6.367 1.00 0.00 H new ATOM 0 HB3 ASN A 659 1.590 -12.012 5.035 1.00 0.00 H new ATOM 0 HD21 ASN A 659 3.840 -13.502 7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 659 2.446 -13.741 6.357 1.00 0.00 H new ATOM 81 N THR A 660 2.888 -9.266 2.786 1.00 0.00 N ATOM 82 CA THR A 660 3.055 -9.467 1.316 1.00 0.00 C ATOM 83 C THR A 660 4.269 -8.687 0.804 1.00 0.00 C ATOM 84 O THR A 660 4.725 -7.748 1.426 1.00 0.00 O ATOM 85 CB THR A 660 1.764 -8.926 0.694 1.00 0.00 C ATOM 86 OG1 THR A 660 0.721 -9.876 0.872 1.00 0.00 O ATOM 87 CG2 THR A 660 1.976 -8.676 -0.801 1.00 0.00 C ATOM 0 H THR A 660 3.047 -8.314 3.115 1.00 0.00 H new ATOM 0 HA THR A 660 3.225 -10.513 1.060 1.00 0.00 H new ATOM 0 HB THR A 660 1.493 -7.989 1.181 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.125 -9.576 1.590 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.055 -8.291 -1.240 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.775 -7.948 -0.938 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.248 -9.611 -1.291 1.00 0.00 H new ATOM 95 N ALA A 661 4.789 -9.066 -0.332 1.00 0.00 N ATOM 96 CA ALA A 661 5.969 -8.346 -0.893 1.00 0.00 C ATOM 97 C ALA A 661 5.518 -7.388 -1.998 1.00 0.00 C ATOM 98 O ALA A 661 5.220 -7.796 -3.102 1.00 0.00 O ATOM 99 CB ALA A 661 6.867 -9.443 -1.466 1.00 0.00 C ATOM 0 H ALA A 661 4.448 -9.844 -0.897 1.00 0.00 H new ATOM 0 HA ALA A 661 6.488 -7.749 -0.143 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.760 -8.993 -1.899 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.156 -10.129 -0.670 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.326 -9.990 -2.238 1.00 0.00 H new ATOM 105 N TYR A 662 5.459 -6.118 -1.708 1.00 0.00 N ATOM 106 CA TYR A 662 5.020 -5.140 -2.745 1.00 0.00 C ATOM 107 C TYR A 662 6.234 -4.452 -3.373 1.00 0.00 C ATOM 108 O TYR A 662 7.192 -4.125 -2.701 1.00 0.00 O ATOM 109 CB TYR A 662 4.160 -4.124 -1.994 1.00 0.00 C ATOM 110 CG TYR A 662 2.809 -4.729 -1.697 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.131 -5.450 -2.688 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.236 -4.568 -0.431 1.00 0.00 C ATOM 113 CE1 TYR A 662 0.879 -6.012 -2.410 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.983 -5.129 -0.154 1.00 0.00 C ATOM 115 CZ TYR A 662 0.305 -5.851 -1.144 1.00 0.00 C ATOM 116 OH TYR A 662 -0.929 -6.405 -0.869 1.00 0.00 O ATOM 0 H TYR A 662 5.695 -5.715 -0.801 1.00 0.00 H new ATOM 0 HA TYR A 662 4.472 -5.619 -3.556 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.651 -3.831 -1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.042 -3.220 -2.591 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.573 -5.572 -3.666 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.760 -4.011 0.332 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.356 -6.570 -3.173 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.540 -5.005 0.823 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.051 -7.216 -1.406 1.00 0.00 H new ATOM 126 N THR A 663 6.198 -4.225 -4.657 1.00 0.00 N ATOM 127 CA THR A 663 7.348 -3.554 -5.327 1.00 0.00 C ATOM 128 C THR A 663 7.014 -2.083 -5.588 1.00 0.00 C ATOM 129 O THR A 663 5.864 -1.694 -5.627 1.00 0.00 O ATOM 130 CB THR A 663 7.539 -4.307 -6.644 1.00 0.00 C ATOM 131 OG1 THR A 663 6.446 -4.032 -7.510 1.00 0.00 O ATOM 132 CG2 THR A 663 7.610 -5.810 -6.369 1.00 0.00 C ATOM 0 H THR A 663 5.423 -4.475 -5.271 1.00 0.00 H new ATOM 0 HA THR A 663 8.252 -3.573 -4.718 1.00 0.00 H new ATOM 0 HB THR A 663 8.466 -3.982 -7.116 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.569 -4.513 -8.355 1.00 0.00 H new ATOM 0 HG21 THR A 663 7.746 -6.346 -7.308 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.450 -6.019 -5.707 1.00 0.00 H new ATOM 0 HG23 THR A 663 6.684 -6.137 -5.895 1.00 0.00 H new ATOM 140 N ALA A 664 8.011 -1.262 -5.763 1.00 0.00 N ATOM 141 CA ALA A 664 7.750 0.183 -6.017 1.00 0.00 C ATOM 142 C ALA A 664 6.712 0.350 -7.132 1.00 0.00 C ATOM 143 O ALA A 664 6.722 -0.364 -8.115 1.00 0.00 O ATOM 144 CB ALA A 664 9.098 0.756 -6.451 1.00 0.00 C ATOM 0 H ALA A 664 8.995 -1.528 -5.741 1.00 0.00 H new ATOM 0 HA ALA A 664 7.353 0.690 -5.138 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.991 1.821 -6.658 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.828 0.613 -5.654 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.438 0.244 -7.351 1.00 0.00 H new ATOM 150 N GLY A 665 5.820 1.291 -6.989 1.00 0.00 N ATOM 151 CA GLY A 665 4.786 1.508 -8.040 1.00 0.00 C ATOM 152 C GLY A 665 3.750 0.385 -7.986 1.00 0.00 C ATOM 153 O GLY A 665 3.166 0.017 -8.987 1.00 0.00 O ATOM 0 H GLY A 665 5.762 1.920 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.299 2.472 -7.891 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.254 1.536 -9.024 1.00 0.00 H new ATOM 157 N GLN A 666 3.512 -0.161 -6.825 1.00 0.00 N ATOM 158 CA GLN A 666 2.508 -1.258 -6.707 1.00 0.00 C ATOM 159 C GLN A 666 1.102 -0.671 -6.558 1.00 0.00 C ATOM 160 O GLN A 666 0.909 0.527 -6.628 1.00 0.00 O ATOM 161 CB GLN A 666 2.907 -2.023 -5.446 1.00 0.00 C ATOM 162 CG GLN A 666 3.242 -3.471 -5.807 1.00 0.00 C ATOM 163 CD GLN A 666 2.062 -4.099 -6.550 1.00 0.00 C ATOM 164 OE1 GLN A 666 1.111 -4.544 -5.938 1.00 0.00 O ATOM 165 NE2 GLN A 666 2.083 -4.155 -7.853 1.00 0.00 N ATOM 0 H GLN A 666 3.969 0.105 -5.953 1.00 0.00 H new ATOM 0 HA GLN A 666 2.492 -1.902 -7.586 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.768 -1.546 -4.977 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.094 -1.998 -4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 666 4.136 -3.504 -6.429 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.461 -4.041 -4.904 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.881 -3.782 -8.367 1.00 0.00 H new ATOM 0 HE22 GLN A 666 1.301 -4.572 -8.358 1.00 0.00 H new ATOM 174 N LEU A 667 0.117 -1.502 -6.351 1.00 0.00 N ATOM 175 CA LEU A 667 -1.273 -0.981 -6.197 1.00 0.00 C ATOM 176 C LEU A 667 -2.074 -1.866 -5.239 1.00 0.00 C ATOM 177 O LEU A 667 -2.428 -2.984 -5.558 1.00 0.00 O ATOM 178 CB LEU A 667 -1.875 -1.029 -7.601 1.00 0.00 C ATOM 179 CG LEU A 667 -1.768 0.352 -8.250 1.00 0.00 C ATOM 180 CD1 LEU A 667 -2.450 0.329 -9.619 1.00 0.00 C ATOM 181 CD2 LEU A 667 -2.455 1.388 -7.357 1.00 0.00 C ATOM 0 H LEU A 667 0.213 -2.515 -6.282 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.288 0.026 -5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.352 -1.769 -8.207 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.919 -1.339 -7.550 1.00 0.00 H new ATOM 0 HG LEU A 667 -0.717 0.615 -8.373 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -2.373 1.314 -10.080 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -1.963 -0.409 -10.256 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.501 0.066 -9.498 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -2.380 2.373 -7.818 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -3.505 1.124 -7.235 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -1.970 1.406 -6.381 1.00 0.00 H new ATOM 193 N VAL A 668 -2.365 -1.372 -4.067 1.00 0.00 N ATOM 194 CA VAL A 668 -3.149 -2.178 -3.086 1.00 0.00 C ATOM 195 C VAL A 668 -4.440 -1.439 -2.719 1.00 0.00 C ATOM 196 O VAL A 668 -4.570 -0.254 -2.949 1.00 0.00 O ATOM 197 CB VAL A 668 -2.238 -2.311 -1.863 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.817 -2.651 -2.316 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.222 -0.990 -1.086 1.00 0.00 C ATOM 0 H VAL A 668 -2.094 -0.443 -3.745 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.438 -3.151 -3.482 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.615 -3.106 -1.219 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.170 -2.745 -1.444 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.826 -3.593 -2.865 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.442 -1.858 -2.962 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.573 -1.088 -0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.849 -0.194 -1.730 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.233 -0.748 -0.759 1.00 0.00 H new ATOM 209 N THR A 669 -5.393 -2.120 -2.147 1.00 0.00 N ATOM 210 CA THR A 669 -6.666 -1.440 -1.765 1.00 0.00 C ATOM 211 C THR A 669 -7.147 -1.949 -0.405 1.00 0.00 C ATOM 212 O THR A 669 -7.368 -3.130 -0.218 1.00 0.00 O ATOM 213 CB THR A 669 -7.667 -1.808 -2.864 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.675 -3.216 -3.045 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.265 -1.125 -4.173 1.00 0.00 C ATOM 0 H THR A 669 -5.348 -3.115 -1.927 1.00 0.00 H new ATOM 0 HA THR A 669 -6.545 -0.360 -1.676 1.00 0.00 H new ATOM 0 HB THR A 669 -8.663 -1.474 -2.574 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.704 -3.658 -2.171 1.00 0.00 H new ATOM 0 HG21 THR A 669 -7.978 -1.388 -4.954 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.262 -0.044 -4.033 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.268 -1.456 -4.465 1.00 0.00 H new ATOM 223 N TYR A 670 -7.308 -1.073 0.551 1.00 0.00 N ATOM 224 CA TYR A 670 -7.771 -1.524 1.896 1.00 0.00 C ATOM 225 C TYR A 670 -9.297 -1.451 1.990 1.00 0.00 C ATOM 226 O TYR A 670 -9.870 -0.393 2.164 1.00 0.00 O ATOM 227 CB TYR A 670 -7.119 -0.556 2.884 1.00 0.00 C ATOM 228 CG TYR A 670 -5.625 -0.774 2.882 1.00 0.00 C ATOM 229 CD1 TYR A 670 -4.841 -0.241 1.851 1.00 0.00 C ATOM 230 CD2 TYR A 670 -5.022 -1.511 3.908 1.00 0.00 C ATOM 231 CE1 TYR A 670 -3.456 -0.444 1.847 1.00 0.00 C ATOM 232 CE2 TYR A 670 -3.638 -1.714 3.904 1.00 0.00 C ATOM 233 CZ TYR A 670 -2.854 -1.180 2.873 1.00 0.00 C ATOM 234 OH TYR A 670 -1.489 -1.378 2.870 1.00 0.00 O ATOM 0 H TYR A 670 -7.140 -0.071 0.460 1.00 0.00 H new ATOM 0 HA TYR A 670 -7.497 -2.559 2.100 1.00 0.00 H new ATOM 0 HB2 TYR A 670 -7.348 0.473 2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 670 -7.520 -0.715 3.885 1.00 0.00 H new ATOM 0 HD1 TYR A 670 -5.305 0.327 1.058 1.00 0.00 H new ATOM 0 HD2 TYR A 670 -5.626 -1.923 4.703 1.00 0.00 H new ATOM 0 HE1 TYR A 670 -2.852 -0.032 1.052 1.00 0.00 H new ATOM 0 HE2 TYR A 670 -3.174 -2.283 4.696 1.00 0.00 H new ATOM 0 HH TYR A 670 -1.298 -2.338 2.826 1.00 0.00 H new ATOM 244 N ASN A 671 -9.959 -2.572 1.879 1.00 0.00 N ATOM 245 CA ASN A 671 -11.449 -2.578 1.963 1.00 0.00 C ATOM 246 C ASN A 671 -12.046 -1.658 0.895 1.00 0.00 C ATOM 247 O ASN A 671 -12.477 -2.103 -0.151 1.00 0.00 O ATOM 248 CB ASN A 671 -11.770 -2.061 3.365 1.00 0.00 C ATOM 249 CG ASN A 671 -13.287 -1.994 3.549 1.00 0.00 C ATOM 250 OD1 ASN A 671 -13.965 -3.000 3.478 1.00 0.00 O ATOM 251 ND2 ASN A 671 -13.855 -0.842 3.782 1.00 0.00 N ATOM 0 H ASN A 671 -9.531 -3.486 1.733 1.00 0.00 H new ATOM 0 HA ASN A 671 -11.868 -3.570 1.791 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -11.331 -2.718 4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -11.331 -1.074 3.509 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -14.866 -0.787 3.904 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -13.288 0.004 3.842 1.00 0.00 H new ATOM 258 N GLY A 672 -12.073 -0.377 1.147 1.00 0.00 N ATOM 259 CA GLY A 672 -12.640 0.569 0.146 1.00 0.00 C ATOM 260 C GLY A 672 -11.670 1.732 -0.056 1.00 0.00 C ATOM 261 O GLY A 672 -12.068 2.842 -0.353 1.00 0.00 O ATOM 0 H GLY A 672 -11.726 0.055 2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 672 -12.812 0.055 -0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 672 -13.606 0.941 0.487 1.00 0.00 H new ATOM 265 N LYS A 673 -10.397 1.489 0.103 1.00 0.00 N ATOM 266 CA LYS A 673 -9.401 2.584 -0.078 1.00 0.00 C ATOM 267 C LYS A 673 -8.428 2.242 -1.208 1.00 0.00 C ATOM 268 O LYS A 673 -8.041 1.103 -1.386 1.00 0.00 O ATOM 269 CB LYS A 673 -8.655 2.669 1.252 1.00 0.00 C ATOM 270 CG LYS A 673 -9.658 2.814 2.398 1.00 0.00 C ATOM 271 CD LYS A 673 -9.302 4.045 3.233 1.00 0.00 C ATOM 272 CE LYS A 673 -9.706 3.810 4.691 1.00 0.00 C ATOM 273 NZ LYS A 673 -9.347 5.070 5.400 1.00 0.00 N ATOM 0 H LYS A 673 -10.004 0.581 0.350 1.00 0.00 H new ATOM 0 HA LYS A 673 -9.878 3.527 -0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 673 -8.049 1.775 1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 673 -7.973 3.519 1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 673 -10.669 2.910 2.001 1.00 0.00 H new ATOM 0 HG3 LYS A 673 -9.644 1.921 3.023 1.00 0.00 H new ATOM 0 HD2 LYS A 673 -8.232 4.244 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 673 -9.813 4.924 2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 673 -10.772 3.600 4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 673 -9.178 2.955 5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 673 -9.595 4.985 6.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 673 -8.325 5.241 5.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 673 -9.870 5.865 4.981 1.00 0.00 H new ATOM 287 N THR A 674 -8.026 3.224 -1.965 1.00 0.00 N ATOM 288 CA THR A 674 -7.072 2.967 -3.081 1.00 0.00 C ATOM 289 C THR A 674 -5.664 3.394 -2.668 1.00 0.00 C ATOM 290 O THR A 674 -5.431 4.531 -2.304 1.00 0.00 O ATOM 291 CB THR A 674 -7.579 3.829 -4.238 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.997 3.910 -4.178 1.00 0.00 O ATOM 293 CG2 THR A 674 -7.158 3.202 -5.569 1.00 0.00 C ATOM 0 H THR A 674 -8.317 4.196 -1.859 1.00 0.00 H new ATOM 0 HA THR A 674 -7.020 1.913 -3.353 1.00 0.00 H new ATOM 0 HB THR A 674 -7.152 4.829 -4.161 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.325 4.463 -4.917 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.520 3.818 -6.392 1.00 0.00 H new ATOM 0 HG22 THR A 674 -6.071 3.139 -5.614 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.583 2.201 -5.650 1.00 0.00 H new ATOM 301 N TYR A 675 -4.724 2.492 -2.709 1.00 0.00 N ATOM 302 CA TYR A 675 -3.336 2.848 -2.306 1.00 0.00 C ATOM 303 C TYR A 675 -2.330 2.383 -3.358 1.00 0.00 C ATOM 304 O TYR A 675 -2.543 1.409 -4.051 1.00 0.00 O ATOM 305 CB TYR A 675 -3.106 2.110 -0.992 1.00 0.00 C ATOM 306 CG TYR A 675 -3.637 2.945 0.144 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.845 3.955 0.702 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.923 2.709 0.640 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.343 4.729 1.756 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.419 3.482 1.693 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.629 4.493 2.252 1.00 0.00 C ATOM 312 OH TYR A 675 -5.118 5.255 3.293 1.00 0.00 O ATOM 0 H TYR A 675 -4.857 1.525 -3.004 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.207 3.925 -2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.606 1.142 -1.012 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.043 1.916 -0.851 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.851 4.137 0.320 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -5.533 1.929 0.209 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -2.733 5.510 2.187 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -6.412 3.299 2.076 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.371 5.588 3.834 1.00 0.00 H new ATOM 322 N LYS A 676 -1.230 3.070 -3.471 1.00 0.00 N ATOM 323 CA LYS A 676 -0.199 2.670 -4.466 1.00 0.00 C ATOM 324 C LYS A 676 1.180 2.656 -3.797 1.00 0.00 C ATOM 325 O LYS A 676 1.538 3.566 -3.075 1.00 0.00 O ATOM 326 CB LYS A 676 -0.286 3.728 -5.578 1.00 0.00 C ATOM 327 CG LYS A 676 0.679 4.883 -5.299 1.00 0.00 C ATOM 328 CD LYS A 676 0.319 6.069 -6.192 1.00 0.00 C ATOM 329 CE LYS A 676 1.018 5.923 -7.546 1.00 0.00 C ATOM 330 NZ LYS A 676 0.109 5.070 -8.360 1.00 0.00 N ATOM 0 H LYS A 676 -1.000 3.894 -2.916 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.357 1.670 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.049 3.273 -6.540 1.00 0.00 H new ATOM 0 HB3 LYS A 676 -1.305 4.107 -5.648 1.00 0.00 H new ATOM 0 HG2 LYS A 676 0.623 5.173 -4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 676 1.705 4.568 -5.489 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -0.761 6.117 -6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 676 0.620 7.001 -5.714 1.00 0.00 H new ATOM 0 HE2 LYS A 676 1.174 6.894 -8.016 1.00 0.00 H new ATOM 0 HE3 LYS A 676 1.999 5.461 -7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 0.513 4.115 -8.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -0.820 5.013 -7.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -0.001 5.485 -9.307 1.00 0.00 H new ATOM 344 N CYS A 677 1.950 1.631 -4.024 1.00 0.00 N ATOM 345 CA CYS A 677 3.297 1.563 -3.392 1.00 0.00 C ATOM 346 C CYS A 677 4.320 2.313 -4.244 1.00 0.00 C ATOM 347 O CYS A 677 4.215 2.367 -5.453 1.00 0.00 O ATOM 348 CB CYS A 677 3.638 0.075 -3.334 1.00 0.00 C ATOM 349 SG CYS A 677 4.107 -0.369 -1.645 1.00 0.00 S ATOM 0 H CYS A 677 1.707 0.838 -4.618 1.00 0.00 H new ATOM 0 HA CYS A 677 3.309 2.021 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.781 -0.518 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 677 4.454 -0.149 -4.021 1.00 0.00 H new ATOM 0 HG CYS A 677 3.039 -0.470 -0.910 1.00 0.00 H new ATOM 355 N LEU A 678 5.310 2.892 -3.624 1.00 0.00 N ATOM 356 CA LEU A 678 6.340 3.635 -4.401 1.00 0.00 C ATOM 357 C LEU A 678 7.715 2.994 -4.203 1.00 0.00 C ATOM 358 O LEU A 678 8.626 3.201 -4.981 1.00 0.00 O ATOM 359 CB LEU A 678 6.320 5.053 -3.831 1.00 0.00 C ATOM 360 CG LEU A 678 6.436 6.060 -4.976 1.00 0.00 C ATOM 361 CD1 LEU A 678 5.491 7.234 -4.720 1.00 0.00 C ATOM 362 CD2 LEU A 678 7.875 6.571 -5.059 1.00 0.00 C ATOM 0 H LEU A 678 5.450 2.883 -2.614 1.00 0.00 H new ATOM 0 HA LEU A 678 6.137 3.625 -5.472 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.397 5.221 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 678 7.143 5.187 -3.129 1.00 0.00 H new ATOM 0 HG LEU A 678 6.167 5.577 -5.915 1.00 0.00 H new ATOM 0 HD11 LEU A 678 5.573 7.952 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.466 6.869 -4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 678 5.759 7.719 -3.781 1.00 0.00 H new ATOM 0 HD21 LEU A 678 7.960 7.289 -5.875 1.00 0.00 H new ATOM 0 HD22 LEU A 678 8.144 7.055 -4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 678 8.549 5.734 -5.241 1.00 0.00 H new ATOM 374 N GLN A 679 7.873 2.214 -3.169 1.00 0.00 N ATOM 375 CA GLN A 679 9.190 1.559 -2.924 1.00 0.00 C ATOM 376 C GLN A 679 8.995 0.063 -2.643 1.00 0.00 C ATOM 377 O GLN A 679 8.012 -0.325 -2.044 1.00 0.00 O ATOM 378 CB GLN A 679 9.759 2.261 -1.691 1.00 0.00 C ATOM 379 CG GLN A 679 10.212 3.673 -2.067 1.00 0.00 C ATOM 380 CD GLN A 679 11.510 3.597 -2.873 1.00 0.00 C ATOM 381 OE1 GLN A 679 11.483 3.400 -4.071 1.00 0.00 O ATOM 382 NE2 GLN A 679 12.653 3.745 -2.260 1.00 0.00 N ATOM 0 H GLN A 679 7.148 2.002 -2.484 1.00 0.00 H new ATOM 0 HA GLN A 679 9.855 1.639 -3.784 1.00 0.00 H new ATOM 0 HB2 GLN A 679 9.004 2.307 -0.906 1.00 0.00 H new ATOM 0 HB3 GLN A 679 10.599 1.693 -1.292 1.00 0.00 H new ATOM 0 HG2 GLN A 679 9.438 4.171 -2.651 1.00 0.00 H new ATOM 0 HG3 GLN A 679 10.365 4.269 -1.167 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.674 3.910 -1.254 1.00 0.00 H new ATOM 0 HE22 GLN A 679 13.525 3.695 -2.787 1.00 0.00 H new ATOM 391 N PRO A 680 9.941 -0.733 -3.079 1.00 0.00 N ATOM 392 CA PRO A 680 9.865 -2.196 -2.861 1.00 0.00 C ATOM 393 C PRO A 680 9.857 -2.513 -1.363 1.00 0.00 C ATOM 394 O PRO A 680 10.892 -2.611 -0.733 1.00 0.00 O ATOM 395 CB PRO A 680 11.148 -2.704 -3.525 1.00 0.00 C ATOM 396 CG PRO A 680 11.917 -1.500 -4.102 1.00 0.00 C ATOM 397 CD PRO A 680 11.125 -0.219 -3.807 1.00 0.00 C ATOM 0 HA PRO A 680 8.963 -2.654 -3.267 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.765 -3.233 -2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.908 -3.414 -4.317 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.911 -1.440 -3.659 1.00 0.00 H new ATOM 0 HG3 PRO A 680 12.054 -1.620 -5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.700 0.483 -3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.844 0.304 -4.721 1.00 0.00 H new ATOM 405 N HIS A 681 8.697 -2.669 -0.787 1.00 0.00 N ATOM 406 CA HIS A 681 8.624 -2.977 0.669 1.00 0.00 C ATOM 407 C HIS A 681 7.590 -4.077 0.925 1.00 0.00 C ATOM 408 O HIS A 681 6.772 -4.379 0.079 1.00 0.00 O ATOM 409 CB HIS A 681 8.193 -1.666 1.328 1.00 0.00 C ATOM 410 CG HIS A 681 9.409 -0.822 1.604 1.00 0.00 C ATOM 411 ND1 HIS A 681 10.181 -0.284 0.587 1.00 0.00 N ATOM 412 CD2 HIS A 681 10.000 -0.418 2.776 1.00 0.00 C ATOM 413 CE1 HIS A 681 11.184 0.406 1.160 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.121 0.357 2.493 1.00 0.00 N ATOM 0 H HIS A 681 7.797 -2.597 -1.261 1.00 0.00 H new ATOM 0 HA HIS A 681 9.573 -3.338 1.065 1.00 0.00 H new ATOM 0 HB2 HIS A 681 7.504 -1.128 0.677 1.00 0.00 H new ATOM 0 HB3 HIS A 681 7.660 -1.871 2.257 1.00 0.00 H new ATOM 0 HD2 HIS A 681 9.648 -0.664 3.767 1.00 0.00 H new ATOM 0 HE1 HIS A 681 11.947 0.935 0.609 1.00 0.00 H new ATOM 0 HE2 HIS A 681 11.757 0.793 3.160 1.00 0.00 H new ATOM 422 N THR A 682 7.623 -4.679 2.081 1.00 0.00 N ATOM 423 CA THR A 682 6.640 -5.759 2.382 1.00 0.00 C ATOM 424 C THR A 682 5.546 -5.238 3.318 1.00 0.00 C ATOM 425 O THR A 682 5.821 -4.718 4.381 1.00 0.00 O ATOM 426 CB THR A 682 7.455 -6.860 3.064 1.00 0.00 C ATOM 427 OG1 THR A 682 8.331 -7.456 2.116 1.00 0.00 O ATOM 428 CG2 THR A 682 6.510 -7.924 3.625 1.00 0.00 C ATOM 0 H THR A 682 8.285 -4.472 2.829 1.00 0.00 H new ATOM 0 HA THR A 682 6.139 -6.121 1.484 1.00 0.00 H new ATOM 0 HB THR A 682 8.038 -6.429 3.878 1.00 0.00 H new ATOM 0 HG1 THR A 682 8.855 -8.160 2.552 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.092 -8.708 4.110 1.00 0.00 H new ATOM 0 HG22 THR A 682 5.838 -7.467 4.352 1.00 0.00 H new ATOM 0 HG23 THR A 682 5.926 -8.356 2.813 1.00 0.00 H new ATOM 436 N SER A 683 4.308 -5.375 2.930 1.00 0.00 N ATOM 437 CA SER A 683 3.193 -4.891 3.794 1.00 0.00 C ATOM 438 C SER A 683 3.089 -5.759 5.049 1.00 0.00 C ATOM 439 O SER A 683 3.259 -6.961 4.998 1.00 0.00 O ATOM 440 CB SER A 683 1.939 -5.039 2.932 1.00 0.00 C ATOM 441 OG SER A 683 0.786 -4.920 3.754 1.00 0.00 O ATOM 0 H SER A 683 4.019 -5.802 2.050 1.00 0.00 H new ATOM 0 HA SER A 683 3.339 -3.864 4.129 1.00 0.00 H new ATOM 0 HB2 SER A 683 1.926 -4.275 2.155 1.00 0.00 H new ATOM 0 HB3 SER A 683 1.942 -6.006 2.428 1.00 0.00 H new ATOM 0 HG SER A 683 -0.018 -5.063 3.212 1.00 0.00 H new ATOM 447 N LEU A 684 2.810 -5.163 6.177 1.00 0.00 N ATOM 448 CA LEU A 684 2.699 -5.967 7.430 1.00 0.00 C ATOM 449 C LEU A 684 1.758 -5.287 8.430 1.00 0.00 C ATOM 450 O LEU A 684 1.219 -4.228 8.175 1.00 0.00 O ATOM 451 CB LEU A 684 4.128 -6.041 7.983 1.00 0.00 C ATOM 452 CG LEU A 684 4.463 -4.758 8.747 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.947 -4.757 9.114 1.00 0.00 C ATOM 454 CD2 LEU A 684 4.155 -3.544 7.866 1.00 0.00 C ATOM 0 H LEU A 684 2.655 -4.161 6.286 1.00 0.00 H new ATOM 0 HA LEU A 684 2.284 -6.958 7.246 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.227 -6.903 8.643 1.00 0.00 H new ATOM 0 HB3 LEU A 684 4.836 -6.182 7.166 1.00 0.00 H new ATOM 0 HG LEU A 684 3.863 -4.709 9.656 1.00 0.00 H new ATOM 0 HD11 LEU A 684 6.187 -3.843 9.658 1.00 0.00 H new ATOM 0 HD12 LEU A 684 6.167 -5.621 9.741 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.547 -4.806 8.205 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.393 -2.630 8.410 1.00 0.00 H new ATOM 0 HD22 LEU A 684 4.755 -3.592 6.957 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.097 -3.544 7.603 1.00 0.00 H new ATOM 466 N ALA A 685 1.561 -5.894 9.569 1.00 0.00 N ATOM 467 CA ALA A 685 0.659 -5.293 10.593 1.00 0.00 C ATOM 468 C ALA A 685 1.184 -3.918 11.012 1.00 0.00 C ATOM 469 O ALA A 685 1.886 -3.783 11.995 1.00 0.00 O ATOM 470 CB ALA A 685 0.697 -6.265 11.772 1.00 0.00 C ATOM 0 H ALA A 685 1.987 -6.782 9.835 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.355 -5.147 10.220 1.00 0.00 H new ATOM 0 HB1 ALA A 685 0.056 -5.893 12.571 1.00 0.00 H new ATOM 0 HB2 ALA A 685 0.343 -7.244 11.448 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.720 -6.353 12.139 1.00 0.00 H new ATOM 476 N GLY A 686 0.851 -2.897 10.273 1.00 0.00 N ATOM 477 CA GLY A 686 1.331 -1.533 10.630 1.00 0.00 C ATOM 478 C GLY A 686 1.175 -0.606 9.425 1.00 0.00 C ATOM 479 O GLY A 686 0.796 0.541 9.558 1.00 0.00 O ATOM 0 H GLY A 686 0.268 -2.948 9.438 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.763 -1.146 11.476 1.00 0.00 H new ATOM 0 HA3 GLY A 686 2.376 -1.573 10.939 1.00 0.00 H new ATOM 483 N TRP A 687 1.461 -1.091 8.247 1.00 0.00 N ATOM 484 CA TRP A 687 1.327 -0.229 7.039 1.00 0.00 C ATOM 485 C TRP A 687 -0.091 -0.333 6.475 1.00 0.00 C ATOM 486 O TRP A 687 -0.294 -0.337 5.276 1.00 0.00 O ATOM 487 CB TRP A 687 2.351 -0.778 6.044 1.00 0.00 C ATOM 488 CG TRP A 687 3.728 -0.565 6.586 1.00 0.00 C ATOM 489 CD1 TRP A 687 4.023 0.155 7.694 1.00 0.00 C ATOM 490 CD2 TRP A 687 5.000 -1.057 6.069 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.392 0.134 7.891 1.00 0.00 N ATOM 492 CE2 TRP A 687 6.037 -0.600 6.917 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.350 -1.848 4.961 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.374 -0.915 6.672 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.695 -2.167 4.712 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.705 -1.702 5.565 1.00 0.00 C ATOM 0 H TRP A 687 1.780 -2.043 8.070 1.00 0.00 H new ATOM 0 HA TRP A 687 1.503 0.824 7.257 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.175 -1.840 5.872 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.245 -0.278 5.082 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.306 0.663 8.322 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.867 0.604 8.662 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.580 -2.213 4.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.148 -0.553 7.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 6.953 -2.775 3.857 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.737 -1.951 5.368 1.00 0.00 H new ATOM 507 N GLU A 688 -1.074 -0.416 7.330 1.00 0.00 N ATOM 508 CA GLU A 688 -2.479 -0.519 6.835 1.00 0.00 C ATOM 509 C GLU A 688 -3.085 0.880 6.656 1.00 0.00 C ATOM 510 O GLU A 688 -3.647 1.171 5.620 1.00 0.00 O ATOM 511 CB GLU A 688 -3.274 -1.329 7.880 1.00 0.00 C ATOM 512 CG GLU A 688 -2.334 -2.173 8.754 1.00 0.00 C ATOM 513 CD GLU A 688 -3.151 -3.211 9.526 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.149 -2.833 10.117 1.00 0.00 O ATOM 515 OE2 GLU A 688 -2.764 -4.368 9.513 1.00 0.00 O ATOM 0 H GLU A 688 -0.968 -0.417 8.344 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.513 -1.014 5.865 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.850 -0.651 8.509 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -3.988 -1.979 7.375 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.590 -2.670 8.132 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.792 -1.531 9.449 1.00 0.00 H new ATOM 522 N PRO A 689 -2.951 1.716 7.663 1.00 0.00 N ATOM 523 CA PRO A 689 -3.495 3.091 7.581 1.00 0.00 C ATOM 524 C PRO A 689 -2.654 3.931 6.617 1.00 0.00 C ATOM 525 O PRO A 689 -2.941 5.087 6.374 1.00 0.00 O ATOM 526 CB PRO A 689 -3.332 3.599 9.019 1.00 0.00 C ATOM 527 CG PRO A 689 -2.679 2.487 9.861 1.00 0.00 C ATOM 528 CD PRO A 689 -2.267 1.346 8.923 1.00 0.00 C ATOM 0 HA PRO A 689 -4.521 3.140 7.217 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.715 4.498 9.035 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.302 3.870 9.437 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.809 2.875 10.391 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.377 2.124 10.616 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.186 1.291 8.799 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.595 0.375 9.294 1.00 0.00 H new ATOM 536 N SER A 690 -1.606 3.363 6.080 1.00 0.00 N ATOM 537 CA SER A 690 -0.733 4.131 5.147 1.00 0.00 C ATOM 538 C SER A 690 -0.197 5.376 5.858 1.00 0.00 C ATOM 539 O SER A 690 -0.391 6.491 5.417 1.00 0.00 O ATOM 540 CB SER A 690 -1.634 4.514 3.975 1.00 0.00 C ATOM 541 OG SER A 690 -2.273 5.753 4.251 1.00 0.00 O ATOM 0 H SER A 690 -1.318 2.399 6.248 1.00 0.00 H new ATOM 0 HA SER A 690 0.130 3.557 4.809 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.045 4.592 3.061 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.380 3.737 3.808 1.00 0.00 H new ATOM 0 HG SER A 690 -2.690 5.716 5.137 1.00 0.00 H new ATOM 547 N ASN A 691 0.469 5.187 6.967 1.00 0.00 N ATOM 548 CA ASN A 691 1.015 6.350 7.725 1.00 0.00 C ATOM 549 C ASN A 691 2.427 6.699 7.245 1.00 0.00 C ATOM 550 O ASN A 691 3.206 7.290 7.965 1.00 0.00 O ATOM 551 CB ASN A 691 1.046 5.892 9.185 1.00 0.00 C ATOM 552 CG ASN A 691 1.793 4.560 9.291 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.008 4.531 9.306 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.113 3.449 9.365 1.00 0.00 N ATOM 0 H ASN A 691 0.659 4.274 7.381 1.00 0.00 H new ATOM 0 HA ASN A 691 0.409 7.245 7.586 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.536 6.645 9.802 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.030 5.781 9.563 1.00 0.00 H new ATOM 0 HD21 ASN A 691 1.601 2.556 9.435 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.093 3.473 9.352 1.00 0.00 H new ATOM 561 N VAL A 692 2.763 6.343 6.036 1.00 0.00 N ATOM 562 CA VAL A 692 4.125 6.662 5.518 1.00 0.00 C ATOM 563 C VAL A 692 4.043 7.102 4.050 1.00 0.00 C ATOM 564 O VAL A 692 4.150 6.288 3.153 1.00 0.00 O ATOM 565 CB VAL A 692 4.932 5.366 5.653 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.421 5.222 7.094 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.053 4.166 5.299 1.00 0.00 C ATOM 0 H VAL A 692 2.155 5.846 5.385 1.00 0.00 H new ATOM 0 HA VAL A 692 4.590 7.479 6.069 1.00 0.00 H new ATOM 0 HB VAL A 692 5.784 5.402 4.974 1.00 0.00 H new ATOM 0 HG11 VAL A 692 5.995 4.301 7.193 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.052 6.073 7.351 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.564 5.190 7.767 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.633 3.248 5.397 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.198 4.129 5.975 1.00 0.00 H new ATOM 0 HG23 VAL A 692 3.700 4.264 4.272 1.00 0.00 H new ATOM 577 N PRO A 693 3.851 8.387 3.852 1.00 0.00 N ATOM 578 CA PRO A 693 3.750 8.948 2.482 1.00 0.00 C ATOM 579 C PRO A 693 5.047 8.719 1.706 1.00 0.00 C ATOM 580 O PRO A 693 5.113 8.926 0.510 1.00 0.00 O ATOM 581 CB PRO A 693 3.531 10.441 2.746 1.00 0.00 C ATOM 582 CG PRO A 693 3.514 10.680 4.267 1.00 0.00 C ATOM 583 CD PRO A 693 3.730 9.339 4.980 1.00 0.00 C ATOM 0 HA PRO A 693 2.962 8.493 1.883 1.00 0.00 H new ATOM 0 HB2 PRO A 693 4.324 11.027 2.281 1.00 0.00 H new ATOM 0 HB3 PRO A 693 2.591 10.769 2.302 1.00 0.00 H new ATOM 0 HG2 PRO A 693 4.295 11.387 4.547 1.00 0.00 H new ATOM 0 HG3 PRO A 693 2.564 11.120 4.569 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.627 9.349 5.599 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.894 9.089 5.634 1.00 0.00 H new ATOM 591 N ALA A 694 6.082 8.302 2.377 1.00 0.00 N ATOM 592 CA ALA A 694 7.377 8.066 1.681 1.00 0.00 C ATOM 593 C ALA A 694 7.230 6.955 0.639 1.00 0.00 C ATOM 594 O ALA A 694 7.870 6.973 -0.394 1.00 0.00 O ATOM 595 CB ALA A 694 8.346 7.645 2.784 1.00 0.00 C ATOM 0 H ALA A 694 6.088 8.114 3.379 1.00 0.00 H new ATOM 0 HA ALA A 694 7.725 8.951 1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.328 7.452 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.425 8.443 3.523 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.977 6.740 3.266 1.00 0.00 H new ATOM 601 N LEU A 695 6.397 5.983 0.898 1.00 0.00 N ATOM 602 CA LEU A 695 6.224 4.874 -0.085 1.00 0.00 C ATOM 603 C LEU A 695 4.754 4.460 -0.189 1.00 0.00 C ATOM 604 O LEU A 695 4.429 3.453 -0.786 1.00 0.00 O ATOM 605 CB LEU A 695 7.057 3.719 0.471 1.00 0.00 C ATOM 606 CG LEU A 695 6.670 3.465 1.929 1.00 0.00 C ATOM 607 CD1 LEU A 695 5.312 2.757 1.985 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.734 2.584 2.587 1.00 0.00 C ATOM 0 H LEU A 695 5.831 5.909 1.743 1.00 0.00 H new ATOM 0 HA LEU A 695 6.538 5.170 -1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.892 2.819 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 695 8.119 3.956 0.402 1.00 0.00 H new ATOM 0 HG LEU A 695 6.602 4.415 2.459 1.00 0.00 H new ATOM 0 HD11 LEU A 695 5.038 2.577 3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.555 3.384 1.514 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.376 1.806 1.457 1.00 0.00 H new ATOM 0 HD21 LEU A 695 7.462 2.400 3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.799 1.634 2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.699 3.089 2.548 1.00 0.00 H new ATOM 620 N TRP A 696 3.860 5.216 0.388 1.00 0.00 N ATOM 621 CA TRP A 696 2.421 4.837 0.310 1.00 0.00 C ATOM 622 C TRP A 696 1.566 6.025 -0.138 1.00 0.00 C ATOM 623 O TRP A 696 1.056 6.775 0.669 1.00 0.00 O ATOM 624 CB TRP A 696 2.040 4.415 1.732 1.00 0.00 C ATOM 625 CG TRP A 696 2.129 2.926 1.861 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.615 2.273 2.942 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.729 1.896 0.908 1.00 0.00 C ATOM 628 NE1 TRP A 696 2.543 0.911 2.714 1.00 0.00 N ATOM 629 CE2 TRP A 696 2.004 0.628 1.475 1.00 0.00 C ATOM 630 CE3 TRP A 696 1.160 1.934 -0.381 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.728 -0.555 0.790 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.882 0.743 -1.071 1.00 0.00 C ATOM 633 CH2 TRP A 696 1.166 -0.499 -0.487 1.00 0.00 C ATOM 0 H TRP A 696 4.061 6.072 0.905 1.00 0.00 H new ATOM 0 HA TRP A 696 2.254 4.041 -0.416 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.704 4.892 2.453 1.00 0.00 H new ATOM 0 HB3 TRP A 696 1.028 4.749 1.961 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.997 2.740 3.838 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.851 0.202 3.380 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.936 2.885 -0.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.948 -1.510 1.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.446 0.784 -2.058 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.951 -1.411 -1.024 1.00 0.00 H new ATOM 644 N GLN A 697 1.391 6.192 -1.422 1.00 0.00 N ATOM 645 CA GLN A 697 0.553 7.319 -1.921 1.00 0.00 C ATOM 646 C GLN A 697 -0.842 6.797 -2.275 1.00 0.00 C ATOM 647 O GLN A 697 -1.000 5.987 -3.169 1.00 0.00 O ATOM 648 CB GLN A 697 1.270 7.829 -3.171 1.00 0.00 C ATOM 649 CG GLN A 697 0.392 8.866 -3.878 1.00 0.00 C ATOM 650 CD GLN A 697 0.624 10.244 -3.255 1.00 0.00 C ATOM 651 OE1 GLN A 697 -0.105 10.656 -2.373 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.615 10.978 -3.679 1.00 0.00 N ATOM 0 H GLN A 697 1.792 5.596 -2.146 1.00 0.00 H new ATOM 0 HA GLN A 697 0.429 8.110 -1.181 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.227 8.273 -2.898 1.00 0.00 H new ATOM 0 HB3 GLN A 697 1.484 6.999 -3.844 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.628 8.892 -4.942 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.658 8.588 -3.791 1.00 0.00 H new ATOM 0 HE21 GLN A 697 2.226 10.632 -4.419 1.00 0.00 H new ATOM 0 HE22 GLN A 697 1.779 11.898 -3.271 1.00 0.00 H new ATOM 661 N LEU A 698 -1.853 7.236 -1.578 1.00 0.00 N ATOM 662 CA LEU A 698 -3.227 6.741 -1.876 1.00 0.00 C ATOM 663 C LEU A 698 -3.910 7.623 -2.923 1.00 0.00 C ATOM 664 O LEU A 698 -3.320 8.535 -3.468 1.00 0.00 O ATOM 665 CB LEU A 698 -3.973 6.802 -0.538 1.00 0.00 C ATOM 666 CG LEU A 698 -4.488 8.223 -0.291 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.980 8.290 -0.626 1.00 0.00 C ATOM 668 CD2 LEU A 698 -4.277 8.592 1.177 1.00 0.00 C ATOM 0 H LEU A 698 -1.788 7.913 -0.818 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.215 5.732 -2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.807 6.100 -0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -3.309 6.501 0.272 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.943 8.923 -0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -6.347 9.301 -0.450 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -6.130 8.026 -1.673 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.527 7.591 0.006 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.643 9.603 1.354 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.823 7.892 1.810 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -3.214 8.544 1.415 1.00 0.00 H new ATOM 680 N GLN A 699 -5.156 7.353 -3.201 1.00 0.00 N ATOM 681 CA GLN A 699 -5.890 8.169 -4.208 1.00 0.00 C ATOM 682 C GLN A 699 -7.400 7.998 -4.023 1.00 0.00 C ATOM 683 CB GLN A 699 -5.445 7.621 -5.564 1.00 0.00 C ATOM 684 CG GLN A 699 -5.708 6.115 -5.621 1.00 0.00 C ATOM 685 CD GLN A 699 -4.829 5.484 -6.702 1.00 0.00 C ATOM 686 OE1 GLN A 699 -5.315 4.764 -7.551 1.00 0.00 O ATOM 687 NE2 GLN A 699 -3.547 5.726 -6.707 1.00 0.00 N ATOM 0 H GLN A 699 -5.698 6.602 -2.774 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.678 9.234 -4.114 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -5.984 8.125 -6.366 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.385 7.821 -5.718 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.495 5.661 -4.653 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.760 5.927 -5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -3.139 6.331 -5.994 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -2.952 5.311 -7.424 1.00 0.00 H new TER 696 GLN A 699