USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -120:sc= -0.167 (180deg=-1.67) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 170:sc= 0.459 USER MOD Single : A 8 CYS SG : rot -49:sc= 0.721 USER MOD Single : A 9 GLN : amide:sc= -0.975 X(o=-0.98,f=-1) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0383) USER MOD Single : A 25 MET CE :methyl 179:sc= 0 (180deg=-0.00302) USER MOD Single : A 26 SER OG : rot 96:sc= 0.768 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 175:sc= 1.06 USER MOD Single : A 30 ASN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD Single : A 31 SER OG : rot 72:sc= 0.393 USER MOD Single : A 35 MET CE :methyl -172:sc=-0.00246 (180deg=-0.108) USER MOD Single : A 37 GLN : amide:sc= -0.226 X(o=-0.23,f=0) USER MOD Single : A 40 ASN : amide:sc= 0.717 K(o=0.72,f=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 46 LYS NZ :NH3+ -146:sc= 0.553 (180deg=0.0358) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -30.139 10.374 -8.894 1.00 0.00 N ATOM 2 CA LEU A 1 -30.223 8.902 -8.937 1.00 0.00 C ATOM 3 C LEU A 1 -31.398 8.418 -8.087 1.00 0.00 C ATOM 4 O LEU A 1 -31.790 9.098 -7.140 1.00 0.00 O ATOM 5 CB LEU A 1 -28.920 8.244 -8.445 1.00 0.00 C ATOM 6 CG LEU A 1 -27.776 8.138 -9.472 1.00 0.00 C ATOM 7 CD1 LEU A 1 -28.089 7.125 -10.580 1.00 0.00 C ATOM 8 CD2 LEU A 1 -27.373 9.482 -10.089 1.00 0.00 C ATOM 0 H1 LEU A 1 -30.238 10.756 -9.856 1.00 0.00 H new ATOM 0 H2 LEU A 1 -30.901 10.748 -8.293 1.00 0.00 H new ATOM 0 H3 LEU A 1 -29.218 10.658 -8.502 1.00 0.00 H new ATOM 0 HA LEU A 1 -30.377 8.610 -9.976 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -28.556 8.807 -7.585 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -29.156 7.240 -8.092 1.00 0.00 H new ATOM 0 HG LEU A 1 -26.921 7.781 -8.898 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -27.255 7.083 -11.281 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -28.242 6.140 -10.140 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -28.992 7.431 -11.108 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -26.563 9.327 -10.802 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -28.230 9.918 -10.603 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -27.039 10.158 -9.302 1.00 0.00 H new ATOM 21 N GLU A 2 -31.944 7.244 -8.423 1.00 0.00 N ATOM 22 CA GLU A 2 -33.048 6.597 -7.734 1.00 0.00 C ATOM 23 C GLU A 2 -32.588 5.929 -6.432 1.00 0.00 C ATOM 24 O GLU A 2 -32.742 4.723 -6.255 1.00 0.00 O ATOM 25 CB GLU A 2 -33.726 5.628 -8.716 1.00 0.00 C ATOM 26 CG GLU A 2 -32.828 4.520 -9.301 1.00 0.00 C ATOM 27 CD GLU A 2 -32.154 4.938 -10.607 1.00 0.00 C ATOM 28 OE1 GLU A 2 -31.055 5.486 -10.569 1.00 0.00 O ATOM 29 OE2 GLU A 2 -32.847 4.671 -11.750 1.00 0.00 O ATOM 0 H GLU A 2 -31.608 6.701 -9.219 1.00 0.00 H new ATOM 0 HA GLU A 2 -33.785 7.336 -7.419 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -34.567 5.156 -8.208 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -34.138 6.208 -9.542 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -32.064 4.254 -8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -33.427 3.626 -9.475 1.00 0.00 H new ATOM 37 N GLU A 3 -32.034 6.750 -5.531 1.00 0.00 N ATOM 38 CA GLU A 3 -31.414 6.440 -4.264 1.00 0.00 C ATOM 39 C GLU A 3 -31.726 5.082 -3.659 1.00 0.00 C ATOM 40 O GLU A 3 -32.815 4.813 -3.157 1.00 0.00 O ATOM 41 CB GLU A 3 -31.632 7.619 -3.321 1.00 0.00 C ATOM 42 CG GLU A 3 -30.379 8.466 -3.533 1.00 0.00 C ATOM 43 CD GLU A 3 -30.537 9.899 -3.043 1.00 0.00 C ATOM 44 OE1 GLU A 3 -30.759 10.793 -3.857 1.00 0.00 O ATOM 45 OE2 GLU A 3 -30.405 10.084 -1.699 1.00 0.00 O ATOM 0 H GLU A 3 -32.014 7.755 -5.704 1.00 0.00 H new ATOM 0 HA GLU A 3 -30.349 6.312 -4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -32.539 8.171 -3.568 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -31.729 7.294 -2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -29.541 8.001 -3.014 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -30.130 8.476 -4.594 1.00 0.00 H new ATOM 53 N MET A 4 -30.683 4.258 -3.736 1.00 0.00 N ATOM 54 CA MET A 4 -30.611 2.871 -3.322 1.00 0.00 C ATOM 55 C MET A 4 -29.528 2.722 -2.260 1.00 0.00 C ATOM 56 O MET A 4 -29.771 2.151 -1.200 1.00 0.00 O ATOM 57 CB MET A 4 -30.418 1.939 -4.524 1.00 0.00 C ATOM 58 CG MET A 4 -29.807 2.638 -5.735 1.00 0.00 C ATOM 59 SD MET A 4 -29.180 1.550 -7.043 1.00 0.00 S ATOM 60 CE MET A 4 -30.734 0.826 -7.625 1.00 0.00 C ATOM 0 H MET A 4 -29.795 4.577 -4.123 1.00 0.00 H new ATOM 0 HA MET A 4 -31.557 2.569 -2.874 1.00 0.00 H new ATOM 0 HB2 MET A 4 -29.777 1.107 -4.231 1.00 0.00 H new ATOM 0 HB3 MET A 4 -31.382 1.515 -4.805 1.00 0.00 H new ATOM 0 HG2 MET A 4 -30.559 3.298 -6.167 1.00 0.00 H new ATOM 0 HG3 MET A 4 -28.988 3.270 -5.391 1.00 0.00 H new ATOM 0 HE1 MET A 4 -30.529 0.127 -8.436 1.00 0.00 H new ATOM 0 HE2 MET A 4 -31.219 0.297 -6.804 1.00 0.00 H new ATOM 0 HE3 MET A 4 -31.392 1.617 -7.985 1.00 0.00 H new ATOM 70 N MET A 5 -28.348 3.285 -2.528 1.00 0.00 N ATOM 71 CA MET A 5 -27.234 3.349 -1.611 1.00 0.00 C ATOM 72 C MET A 5 -27.642 4.100 -0.349 1.00 0.00 C ATOM 73 O MET A 5 -27.255 3.718 0.753 1.00 0.00 O ATOM 74 CB MET A 5 -26.084 4.056 -2.317 1.00 0.00 C ATOM 75 CG MET A 5 -25.422 3.127 -3.336 1.00 0.00 C ATOM 76 SD MET A 5 -26.334 2.585 -4.807 1.00 0.00 S ATOM 77 CE MET A 5 -25.058 1.583 -5.609 1.00 0.00 C ATOM 0 H MET A 5 -28.146 3.722 -3.427 1.00 0.00 H new ATOM 0 HA MET A 5 -26.922 2.348 -1.314 1.00 0.00 H new ATOM 0 HB2 MET A 5 -26.454 4.950 -2.819 1.00 0.00 H new ATOM 0 HB3 MET A 5 -25.347 4.384 -1.584 1.00 0.00 H new ATOM 0 HG2 MET A 5 -24.515 3.622 -3.683 1.00 0.00 H new ATOM 0 HG3 MET A 5 -25.111 2.230 -2.801 1.00 0.00 H new ATOM 0 HE1 MET A 5 -25.451 1.168 -6.537 1.00 0.00 H new ATOM 0 HE2 MET A 5 -24.191 2.206 -5.828 1.00 0.00 H new ATOM 0 HE3 MET A 5 -24.763 0.771 -4.945 1.00 0.00 H new ATOM 87 N THR A 6 -28.447 5.154 -0.522 1.00 0.00 N ATOM 88 CA THR A 6 -28.977 5.918 0.603 1.00 0.00 C ATOM 89 C THR A 6 -29.999 5.093 1.384 1.00 0.00 C ATOM 90 O THR A 6 -30.053 5.185 2.608 1.00 0.00 O ATOM 91 CB THR A 6 -29.579 7.245 0.127 1.00 0.00 C ATOM 92 OG1 THR A 6 -28.612 7.972 -0.601 1.00 0.00 O ATOM 93 CG2 THR A 6 -30.054 8.096 1.309 1.00 0.00 C ATOM 0 H THR A 6 -28.744 5.495 -1.436 1.00 0.00 H new ATOM 0 HA THR A 6 -28.152 6.151 1.276 1.00 0.00 H new ATOM 0 HB THR A 6 -30.436 7.016 -0.506 1.00 0.00 H new ATOM 0 HG1 THR A 6 -29.038 8.741 -1.033 1.00 0.00 H new ATOM 0 HG21 THR A 6 -30.476 9.030 0.938 1.00 0.00 H new ATOM 0 HG22 THR A 6 -30.815 7.551 1.867 1.00 0.00 H new ATOM 0 HG23 THR A 6 -29.210 8.313 1.963 1.00 0.00 H new ATOM 101 N ALA A 7 -30.809 4.295 0.679 1.00 0.00 N ATOM 102 CA ALA A 7 -31.814 3.439 1.297 1.00 0.00 C ATOM 103 C ALA A 7 -31.158 2.403 2.210 1.00 0.00 C ATOM 104 O ALA A 7 -31.601 2.216 3.342 1.00 0.00 O ATOM 105 CB ALA A 7 -32.702 2.787 0.233 1.00 0.00 C ATOM 0 H ALA A 7 -30.782 4.228 -0.338 1.00 0.00 H new ATOM 0 HA ALA A 7 -32.459 4.057 1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -33.444 2.153 0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -33.207 3.562 -0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -32.087 2.182 -0.433 1.00 0.00 H new ATOM 111 N CYS A 8 -30.090 1.762 1.720 1.00 0.00 N ATOM 112 CA CYS A 8 -29.272 0.821 2.481 1.00 0.00 C ATOM 113 C CYS A 8 -27.956 1.479 2.896 1.00 0.00 C ATOM 114 O CYS A 8 -26.870 0.976 2.611 1.00 0.00 O ATOM 115 CB CYS A 8 -29.087 -0.496 1.708 1.00 0.00 C ATOM 116 SG CYS A 8 -28.206 -0.270 0.136 1.00 0.00 S ATOM 0 H CYS A 8 -29.766 1.889 0.761 1.00 0.00 H new ATOM 0 HA CYS A 8 -29.788 0.553 3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -28.537 -1.203 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -30.064 -0.937 1.512 1.00 0.00 H new ATOM 0 HG CYS A 8 -28.749 0.706 -0.530 1.00 0.00 H new ATOM 122 N GLN A 9 -28.068 2.604 3.609 1.00 0.00 N ATOM 123 CA GLN A 9 -26.945 3.328 4.173 1.00 0.00 C ATOM 124 C GLN A 9 -26.140 2.409 5.094 1.00 0.00 C ATOM 125 O GLN A 9 -26.690 1.801 6.011 1.00 0.00 O ATOM 126 CB GLN A 9 -27.421 4.619 4.858 1.00 0.00 C ATOM 127 CG GLN A 9 -28.206 4.475 6.175 1.00 0.00 C ATOM 128 CD GLN A 9 -29.500 3.674 6.045 1.00 0.00 C ATOM 129 OE1 GLN A 9 -29.672 2.654 6.706 1.00 0.00 O ATOM 130 NE2 GLN A 9 -30.417 4.128 5.188 1.00 0.00 N ATOM 0 H GLN A 9 -28.968 3.040 3.810 1.00 0.00 H new ATOM 0 HA GLN A 9 -26.271 3.642 3.377 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -26.546 5.239 5.054 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -28.046 5.164 4.151 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -27.567 3.995 6.916 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -28.443 5.469 6.555 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -30.240 4.980 4.655 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -31.295 3.623 5.066 1.00 0.00 H new ATOM 139 N GLY A 10 -24.841 2.278 4.810 1.00 0.00 N ATOM 140 CA GLY A 10 -23.960 1.362 5.515 1.00 0.00 C ATOM 141 C GLY A 10 -24.328 -0.079 5.167 1.00 0.00 C ATOM 142 O GLY A 10 -24.712 -0.852 6.042 1.00 0.00 O ATOM 0 H GLY A 10 -24.374 2.812 4.077 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.923 1.558 5.243 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -24.042 1.519 6.591 1.00 0.00 H new ATOM 146 N VAL A 11 -24.211 -0.432 3.881 1.00 0.00 N ATOM 147 CA VAL A 11 -24.542 -1.758 3.372 1.00 0.00 C ATOM 148 C VAL A 11 -23.548 -2.807 3.880 1.00 0.00 C ATOM 149 O VAL A 11 -23.925 -3.948 4.140 1.00 0.00 O ATOM 150 CB VAL A 11 -24.696 -1.729 1.849 1.00 0.00 C ATOM 151 CG1 VAL A 11 -23.344 -1.544 1.181 1.00 0.00 C ATOM 152 CG2 VAL A 11 -25.375 -2.998 1.318 1.00 0.00 C ATOM 0 H VAL A 11 -23.879 0.208 3.159 1.00 0.00 H new ATOM 0 HA VAL A 11 -25.512 -2.062 3.765 1.00 0.00 H new ATOM 0 HB VAL A 11 -25.337 -0.882 1.605 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -23.472 -1.526 0.099 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -22.901 -0.604 1.510 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -22.687 -2.370 1.455 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -25.465 -2.936 0.233 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -24.776 -3.869 1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -26.367 -3.092 1.759 1.00 0.00 H new ATOM 162 N GLY A 12 -22.283 -2.404 4.036 1.00 0.00 N ATOM 163 CA GLY A 12 -21.224 -3.255 4.550 1.00 0.00 C ATOM 164 C GLY A 12 -19.932 -2.453 4.662 1.00 0.00 C ATOM 165 O GLY A 12 -19.535 -2.069 5.761 1.00 0.00 O ATOM 0 H GLY A 12 -21.969 -1.462 3.803 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -21.504 -3.651 5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -21.077 -4.109 3.889 1.00 0.00 H new ATOM 169 N GLY A 13 -19.285 -2.197 3.519 1.00 0.00 N ATOM 170 CA GLY A 13 -18.033 -1.457 3.458 1.00 0.00 C ATOM 171 C GLY A 13 -16.834 -2.329 3.830 1.00 0.00 C ATOM 172 O GLY A 13 -17.003 -3.407 4.399 1.00 0.00 O ATOM 0 H GLY A 13 -19.624 -2.503 2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -17.895 -1.061 2.452 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -18.083 -0.603 4.133 1.00 0.00 H new ATOM 176 N PRO A 14 -15.616 -1.866 3.506 1.00 0.00 N ATOM 177 CA PRO A 14 -14.380 -2.526 3.891 1.00 0.00 C ATOM 178 C PRO A 14 -14.294 -2.525 5.424 1.00 0.00 C ATOM 179 O PRO A 14 -14.520 -3.554 6.058 1.00 0.00 O ATOM 180 CB PRO A 14 -13.270 -1.727 3.196 1.00 0.00 C ATOM 181 CG PRO A 14 -13.873 -0.364 2.852 1.00 0.00 C ATOM 182 CD PRO A 14 -15.368 -0.649 2.746 1.00 0.00 C ATOM 0 HA PRO A 14 -14.304 -3.571 3.591 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.404 -1.616 3.849 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.927 -2.239 2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -13.660 0.375 3.624 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.472 0.027 1.917 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.950 0.182 3.145 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.665 -0.775 1.705 1.00 0.00 H new ATOM 190 N GLY A 15 -13.971 -1.359 5.995 1.00 0.00 N ATOM 191 CA GLY A 15 -13.912 -0.997 7.411 1.00 0.00 C ATOM 192 C GLY A 15 -12.678 -1.547 8.119 1.00 0.00 C ATOM 193 O GLY A 15 -11.984 -0.848 8.855 1.00 0.00 O ATOM 0 H GLY A 15 -13.718 -0.562 5.411 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -13.922 0.089 7.503 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -14.806 -1.368 7.912 1.00 0.00 H new ATOM 197 N HIS A 16 -12.450 -2.831 7.875 1.00 0.00 N ATOM 198 CA HIS A 16 -11.335 -3.649 8.329 1.00 0.00 C ATOM 199 C HIS A 16 -10.547 -4.063 7.102 1.00 0.00 C ATOM 200 O HIS A 16 -9.327 -4.137 7.168 1.00 0.00 O ATOM 201 CB HIS A 16 -11.857 -4.850 9.129 1.00 0.00 C ATOM 202 CG HIS A 16 -10.815 -5.898 9.447 1.00 0.00 C ATOM 203 ND1 HIS A 16 -11.076 -7.257 9.356 1.00 0.00 N ATOM 204 CD2 HIS A 16 -9.513 -5.753 9.853 1.00 0.00 C ATOM 205 CE1 HIS A 16 -9.936 -7.886 9.684 1.00 0.00 C ATOM 206 NE2 HIS A 16 -8.964 -7.012 9.989 1.00 0.00 N ATOM 0 H HIS A 16 -13.098 -3.373 7.304 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.678 -3.096 9.001 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.286 -4.488 10.064 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.665 -5.319 8.568 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.006 -4.817 10.035 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.816 -8.959 9.700 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -8.008 -7.234 10.267 1.00 0.00 H new ATOM 215 N LYS A 17 -11.227 -4.314 5.980 1.00 0.00 N ATOM 216 CA LYS A 17 -10.553 -4.573 4.721 1.00 0.00 C ATOM 217 C LYS A 17 -9.742 -3.320 4.346 1.00 0.00 C ATOM 218 O LYS A 17 -8.740 -3.416 3.642 1.00 0.00 O ATOM 219 CB LYS A 17 -11.592 -4.973 3.675 1.00 0.00 C ATOM 220 CG LYS A 17 -12.291 -6.305 4.000 1.00 0.00 C ATOM 221 CD LYS A 17 -11.295 -7.397 4.423 1.00 0.00 C ATOM 222 CE LYS A 17 -11.878 -8.811 4.370 1.00 0.00 C ATOM 223 NZ LYS A 17 -13.144 -8.930 5.114 1.00 0.00 N ATOM 0 H LYS A 17 -12.245 -4.342 5.926 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.851 -5.404 4.790 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.342 -4.186 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.108 -5.051 2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.015 -6.147 4.799 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.849 -6.643 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.420 -7.349 3.775 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.953 -7.192 5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.044 -9.093 3.330 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.153 -9.515 4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.426 -9.930 5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.017 -8.560 6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.884 -8.384 4.629 1.00 0.00 H new ATOM 237 N ALA A 18 -10.152 -2.156 4.874 1.00 0.00 N ATOM 238 CA ALA A 18 -9.468 -0.884 4.755 1.00 0.00 C ATOM 239 C ALA A 18 -8.177 -0.939 5.577 1.00 0.00 C ATOM 240 O ALA A 18 -7.145 -0.448 5.129 1.00 0.00 O ATOM 241 CB ALA A 18 -10.388 0.226 5.277 1.00 0.00 C ATOM 0 H ALA A 18 -11.011 -2.086 5.419 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.219 -0.678 3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.882 1.188 5.192 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.305 0.245 4.689 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.631 0.035 6.322 1.00 0.00 H new ATOM 247 N ARG A 19 -8.227 -1.551 6.771 1.00 0.00 N ATOM 248 CA ARG A 19 -7.055 -1.733 7.618 1.00 0.00 C ATOM 249 C ARG A 19 -6.066 -2.713 6.986 1.00 0.00 C ATOM 250 O ARG A 19 -4.861 -2.481 6.993 1.00 0.00 O ATOM 251 CB ARG A 19 -7.505 -2.252 8.986 1.00 0.00 C ATOM 252 CG ARG A 19 -6.472 -1.933 10.073 1.00 0.00 C ATOM 253 CD ARG A 19 -6.919 -2.467 11.438 1.00 0.00 C ATOM 254 NE ARG A 19 -8.174 -1.841 11.876 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.848 -2.163 12.992 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.384 -3.106 13.824 1.00 0.00 N ATOM 257 NH2 ARG A 19 -9.997 -1.535 13.275 1.00 0.00 N ATOM 0 H ARG A 19 -9.086 -1.931 7.169 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.549 -0.774 7.731 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.463 -1.804 9.250 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.661 -3.330 8.935 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.511 -2.372 9.805 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.324 -0.855 10.132 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.050 -3.548 11.382 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.140 -2.278 12.177 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.563 -1.105 11.287 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.510 -3.588 13.612 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.905 -3.342 14.669 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.355 -0.817 12.645 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.514 -1.775 14.121 1.00 0.00 H new ATOM 271 N VAL A 20 -6.597 -3.815 6.450 1.00 0.00 N ATOM 272 CA VAL A 20 -5.832 -4.870 5.798 1.00 0.00 C ATOM 273 C VAL A 20 -5.133 -4.291 4.577 1.00 0.00 C ATOM 274 O VAL A 20 -3.959 -4.576 4.345 1.00 0.00 O ATOM 275 CB VAL A 20 -6.741 -6.055 5.421 1.00 0.00 C ATOM 276 CG1 VAL A 20 -5.993 -7.106 4.589 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.328 -6.758 6.653 1.00 0.00 C ATOM 0 H VAL A 20 -7.600 -3.999 6.460 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.080 -5.255 6.486 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.550 -5.621 4.833 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.669 -7.925 4.344 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.628 -6.649 3.669 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.150 -7.491 5.162 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -7.961 -7.586 6.333 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.518 -7.140 7.274 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.922 -6.048 7.228 1.00 0.00 H new ATOM 287 N LEU A 21 -5.852 -3.461 3.814 1.00 0.00 N ATOM 288 CA LEU A 21 -5.263 -2.760 2.693 1.00 0.00 C ATOM 289 C LEU A 21 -4.138 -1.895 3.231 1.00 0.00 C ATOM 290 O LEU A 21 -3.011 -2.083 2.801 1.00 0.00 O ATOM 291 CB LEU A 21 -6.296 -1.901 1.966 1.00 0.00 C ATOM 292 CG LEU A 21 -5.651 -1.051 0.853 1.00 0.00 C ATOM 293 CD1 LEU A 21 -5.463 -1.862 -0.432 1.00 0.00 C ATOM 294 CD2 LEU A 21 -6.556 0.152 0.617 1.00 0.00 C ATOM 0 H LEU A 21 -6.842 -3.265 3.961 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.883 -3.480 1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.064 -2.543 1.534 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.793 -1.246 2.682 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.656 -0.725 1.157 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.006 -1.233 -1.196 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.817 -2.717 -0.232 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.432 -2.215 -0.785 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.131 0.779 -0.167 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.544 -0.191 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.641 0.730 1.538 1.00 0.00 H new ATOM 306 N ALA A 22 -4.438 -0.974 4.159 1.00 0.00 N ATOM 307 CA ALA A 22 -3.478 -0.039 4.736 1.00 0.00 C ATOM 308 C ALA A 22 -2.191 -0.733 5.186 1.00 0.00 C ATOM 309 O ALA A 22 -1.102 -0.197 5.002 1.00 0.00 O ATOM 310 CB ALA A 22 -4.121 0.732 5.891 1.00 0.00 C ATOM 0 H ALA A 22 -5.380 -0.861 4.534 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.195 0.667 3.955 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.395 1.427 6.314 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.983 1.288 5.522 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.444 0.031 6.661 1.00 0.00 H new ATOM 316 N GLU A 23 -2.320 -1.941 5.743 1.00 0.00 N ATOM 317 CA GLU A 23 -1.200 -2.769 6.148 1.00 0.00 C ATOM 318 C GLU A 23 -0.381 -3.201 4.937 1.00 0.00 C ATOM 319 O GLU A 23 0.847 -3.152 4.948 1.00 0.00 O ATOM 320 CB GLU A 23 -1.744 -4.005 6.880 1.00 0.00 C ATOM 321 CG GLU A 23 -0.689 -4.701 7.747 1.00 0.00 C ATOM 322 CD GLU A 23 -0.225 -3.824 8.906 1.00 0.00 C ATOM 323 OE1 GLU A 23 -0.947 -3.697 9.893 1.00 0.00 O ATOM 324 OE2 GLU A 23 0.993 -3.230 8.758 1.00 0.00 O ATOM 0 H GLU A 23 -3.227 -2.371 5.925 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.548 -2.197 6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.584 -3.708 7.508 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.129 -4.714 6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.100 -5.631 8.139 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.169 -4.967 7.129 1.00 0.00 H new ATOM 332 N ALA A 24 -1.087 -3.652 3.902 1.00 0.00 N ATOM 333 CA ALA A 24 -0.503 -4.213 2.702 1.00 0.00 C ATOM 334 C ALA A 24 0.116 -3.152 1.807 1.00 0.00 C ATOM 335 O ALA A 24 1.138 -3.421 1.188 1.00 0.00 O ATOM 336 CB ALA A 24 -1.549 -5.033 1.941 1.00 0.00 C ATOM 0 H ALA A 24 -2.107 -3.633 3.882 1.00 0.00 H new ATOM 0 HA ALA A 24 0.310 -4.871 3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.099 -5.450 1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.909 -5.843 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.385 -4.390 1.665 1.00 0.00 H new ATOM 342 N MET A 25 -0.458 -1.945 1.742 1.00 0.00 N ATOM 343 CA MET A 25 0.096 -0.873 0.937 1.00 0.00 C ATOM 344 C MET A 25 1.194 -0.112 1.685 1.00 0.00 C ATOM 345 O MET A 25 1.625 0.957 1.256 1.00 0.00 O ATOM 346 CB MET A 25 -1.025 -0.003 0.368 1.00 0.00 C ATOM 347 CG MET A 25 -1.930 0.727 1.363 1.00 0.00 C ATOM 348 SD MET A 25 -1.187 1.986 2.440 1.00 0.00 S ATOM 349 CE MET A 25 -0.836 3.287 1.230 1.00 0.00 C ATOM 0 H MET A 25 -1.310 -1.695 2.244 1.00 0.00 H new ATOM 0 HA MET A 25 0.609 -1.294 0.072 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.572 0.744 -0.285 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.655 -0.634 -0.259 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.730 1.204 0.797 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.396 -0.024 2.001 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.391 4.144 1.736 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.142 2.908 0.479 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.763 3.593 0.746 1.00 0.00 H new ATOM 359 N SER A 26 1.652 -0.695 2.794 1.00 0.00 N ATOM 360 CA SER A 26 2.775 -0.247 3.591 1.00 0.00 C ATOM 361 C SER A 26 3.843 -1.339 3.487 1.00 0.00 C ATOM 362 O SER A 26 5.024 -1.029 3.393 1.00 0.00 O ATOM 363 CB SER A 26 2.346 0.018 5.036 1.00 0.00 C ATOM 364 OG SER A 26 1.463 1.120 5.066 1.00 0.00 O ATOM 0 H SER A 26 1.220 -1.537 3.173 1.00 0.00 H new ATOM 0 HA SER A 26 3.174 0.700 3.228 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.859 -0.865 5.450 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.220 0.220 5.656 1.00 0.00 H new ATOM 0 HG SER A 26 0.537 0.798 5.062 1.00 0.00 H new ATOM 370 N GLN A 27 3.415 -2.609 3.459 1.00 0.00 N ATOM 371 CA GLN A 27 4.255 -3.796 3.423 1.00 0.00 C ATOM 372 C GLN A 27 4.806 -4.054 2.021 1.00 0.00 C ATOM 373 O GLN A 27 5.995 -4.320 1.867 1.00 0.00 O ATOM 374 CB GLN A 27 3.402 -4.996 3.865 1.00 0.00 C ATOM 375 CG GLN A 27 4.261 -6.230 4.159 1.00 0.00 C ATOM 376 CD GLN A 27 3.398 -7.405 4.610 1.00 0.00 C ATOM 377 OE1 GLN A 27 3.430 -7.793 5.775 1.00 0.00 O ATOM 378 NE2 GLN A 27 2.623 -7.977 3.686 1.00 0.00 N ATOM 0 H GLN A 27 2.421 -2.839 3.461 1.00 0.00 H new ATOM 0 HA GLN A 27 5.105 -3.649 4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.833 -4.729 4.756 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.679 -5.234 3.085 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.821 -6.508 3.266 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.991 -5.993 4.933 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.626 -7.624 2.729 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.028 -8.767 3.937 1.00 0.00 H new ATOM 387 N VAL A 28 3.932 -4.028 1.008 1.00 0.00 N ATOM 388 CA VAL A 28 4.283 -4.343 -0.373 1.00 0.00 C ATOM 389 C VAL A 28 5.253 -3.274 -0.849 1.00 0.00 C ATOM 390 O VAL A 28 6.318 -3.555 -1.391 1.00 0.00 O ATOM 391 CB VAL A 28 3.008 -4.378 -1.231 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.328 -4.491 -2.728 1.00 0.00 C ATOM 393 CG2 VAL A 28 2.131 -5.569 -0.828 1.00 0.00 C ATOM 0 H VAL A 28 2.949 -3.784 1.131 1.00 0.00 H new ATOM 0 HA VAL A 28 4.755 -5.322 -0.455 1.00 0.00 H new ATOM 0 HB VAL A 28 2.480 -3.440 -1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.399 -4.513 -3.298 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.924 -3.633 -3.038 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.888 -5.408 -2.912 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.231 -5.583 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.686 -6.496 -0.976 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.852 -5.477 0.222 1.00 0.00 H new ATOM 403 N THR A 29 4.866 -2.033 -0.581 1.00 0.00 N ATOM 404 CA THR A 29 5.575 -0.819 -0.794 1.00 0.00 C ATOM 405 C THR A 29 6.947 -0.839 -0.111 1.00 0.00 C ATOM 406 O THR A 29 7.910 -0.333 -0.680 1.00 0.00 O ATOM 407 CB THR A 29 4.597 0.231 -0.254 1.00 0.00 C ATOM 408 OG1 THR A 29 3.262 -0.131 -0.564 1.00 0.00 O ATOM 409 CG2 THR A 29 4.800 1.536 -0.962 1.00 0.00 C ATOM 0 H THR A 29 3.951 -1.856 -0.167 1.00 0.00 H new ATOM 0 HA THR A 29 5.840 -0.620 -1.832 1.00 0.00 H new ATOM 0 HB THR A 29 4.770 0.302 0.820 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.645 0.500 -0.139 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.100 2.275 -0.571 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.821 1.882 -0.801 1.00 0.00 H new ATOM 0 HG23 THR A 29 4.626 1.402 -2.030 1.00 0.00 H new ATOM 417 N ASN A 30 7.052 -1.458 1.074 1.00 0.00 N ATOM 418 CA ASN A 30 8.328 -1.642 1.765 1.00 0.00 C ATOM 419 C ASN A 30 9.185 -2.655 1.021 1.00 0.00 C ATOM 420 O ASN A 30 10.370 -2.433 0.805 1.00 0.00 O ATOM 421 CB ASN A 30 8.148 -2.135 3.202 1.00 0.00 C ATOM 422 CG ASN A 30 9.386 -1.855 4.052 1.00 0.00 C ATOM 423 OD1 ASN A 30 9.403 -0.905 4.830 1.00 0.00 O ATOM 424 ND2 ASN A 30 10.426 -2.679 3.912 1.00 0.00 N ATOM 0 H ASN A 30 6.253 -1.844 1.577 1.00 0.00 H new ATOM 0 HA ASN A 30 8.811 -0.665 1.790 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.281 -1.647 3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.944 -3.206 3.197 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.272 -2.530 4.462 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.375 -3.458 3.255 1.00 0.00 H new ATOM 431 N SER A 31 8.576 -3.777 0.638 1.00 0.00 N ATOM 432 CA SER A 31 9.238 -4.836 -0.112 1.00 0.00 C ATOM 433 C SER A 31 9.780 -4.279 -1.426 1.00 0.00 C ATOM 434 O SER A 31 10.818 -4.731 -1.896 1.00 0.00 O ATOM 435 CB SER A 31 8.288 -6.018 -0.334 1.00 0.00 C ATOM 436 OG SER A 31 7.844 -6.517 0.910 1.00 0.00 O ATOM 0 H SER A 31 7.597 -3.975 0.844 1.00 0.00 H new ATOM 0 HA SER A 31 10.083 -5.213 0.464 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.435 -5.702 -0.935 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.796 -6.805 -0.891 1.00 0.00 H new ATOM 0 HG SER A 31 7.216 -5.881 1.312 1.00 0.00 H new ATOM 442 N ALA A 32 9.094 -3.281 -1.996 1.00 0.00 N ATOM 443 CA ALA A 32 9.555 -2.572 -3.184 1.00 0.00 C ATOM 444 C ALA A 32 10.584 -1.498 -2.809 1.00 0.00 C ATOM 445 O ALA A 32 11.441 -1.165 -3.621 1.00 0.00 O ATOM 446 CB ALA A 32 8.382 -2.010 -3.972 1.00 0.00 C ATOM 0 H ALA A 32 8.199 -2.945 -1.640 1.00 0.00 H new ATOM 0 HA ALA A 32 10.061 -3.280 -3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.753 -1.486 -4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.729 -2.825 -4.283 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.822 -1.315 -3.346 1.00 0.00 H new ATOM 452 N THR A 33 10.532 -0.952 -1.587 1.00 0.00 N ATOM 453 CA THR A 33 11.551 -0.022 -1.110 1.00 0.00 C ATOM 454 C THR A 33 12.867 -0.782 -0.971 1.00 0.00 C ATOM 455 O THR A 33 13.929 -0.206 -1.159 1.00 0.00 O ATOM 456 CB THR A 33 11.138 0.649 0.217 1.00 0.00 C ATOM 457 OG1 THR A 33 11.208 2.052 0.071 1.00 0.00 O ATOM 458 CG2 THR A 33 11.968 0.254 1.454 1.00 0.00 C ATOM 0 H THR A 33 9.791 -1.142 -0.913 1.00 0.00 H new ATOM 0 HA THR A 33 11.670 0.787 -1.831 1.00 0.00 H new ATOM 0 HB THR A 33 10.126 0.291 0.407 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.945 2.482 0.911 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.592 0.784 2.329 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.888 -0.821 1.618 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.013 0.519 1.291 1.00 0.00 H new ATOM 466 N ILE A 34 12.808 -2.079 -0.655 1.00 0.00 N ATOM 467 CA ILE A 34 14.000 -2.906 -0.618 1.00 0.00 C ATOM 468 C ILE A 34 14.611 -2.945 -2.020 1.00 0.00 C ATOM 469 O ILE A 34 15.830 -2.965 -2.122 1.00 0.00 O ATOM 470 CB ILE A 34 13.710 -4.312 -0.058 1.00 0.00 C ATOM 471 CG1 ILE A 34 13.284 -4.314 1.420 1.00 0.00 C ATOM 472 CG2 ILE A 34 14.933 -5.221 -0.232 1.00 0.00 C ATOM 473 CD1 ILE A 34 14.315 -3.735 2.394 1.00 0.00 C ATOM 0 H ILE A 34 11.945 -2.571 -0.423 1.00 0.00 H new ATOM 0 HA ILE A 34 14.725 -2.469 0.069 1.00 0.00 H new ATOM 0 HB ILE A 34 12.866 -4.691 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.358 -3.747 1.516 1.00 0.00 H new ATOM 0 HG13 ILE A 34 13.062 -5.339 1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 34 14.711 -6.210 0.169 1.00 0.00 H new ATOM 0 HG22 ILE A 34 15.176 -5.305 -1.291 1.00 0.00 H new ATOM 0 HG23 ILE A 34 15.782 -4.795 0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.922 -3.781 3.410 1.00 0.00 H new ATOM 0 HD12 ILE A 34 15.237 -4.314 2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 34 14.521 -2.697 2.131 1.00 0.00 H new ATOM 485 N MET A 35 13.784 -2.909 -3.076 1.00 0.00 N ATOM 486 CA MET A 35 14.212 -2.902 -4.472 1.00 0.00 C ATOM 487 C MET A 35 14.815 -1.553 -4.846 1.00 0.00 C ATOM 488 O MET A 35 15.859 -1.513 -5.491 1.00 0.00 O ATOM 489 CB MET A 35 13.050 -3.220 -5.409 1.00 0.00 C ATOM 490 CG MET A 35 12.337 -4.497 -4.987 1.00 0.00 C ATOM 491 SD MET A 35 13.296 -6.039 -4.984 1.00 0.00 S ATOM 492 CE MET A 35 13.753 -6.153 -6.732 1.00 0.00 C ATOM 0 H MET A 35 12.770 -2.883 -2.973 1.00 0.00 H new ATOM 0 HA MET A 35 14.971 -3.676 -4.583 1.00 0.00 H new ATOM 0 HB2 MET A 35 12.344 -2.390 -5.412 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.420 -3.327 -6.429 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.944 -4.345 -3.982 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.480 -4.636 -5.647 1.00 0.00 H new ATOM 0 HE1 MET A 35 14.224 -7.117 -6.923 1.00 0.00 H new ATOM 0 HE2 MET A 35 12.859 -6.057 -7.349 1.00 0.00 H new ATOM 0 HE3 MET A 35 14.451 -5.353 -6.978 1.00 0.00 H new ATOM 502 N MET A 36 14.159 -0.450 -4.455 1.00 0.00 N ATOM 503 CA MET A 36 14.622 0.891 -4.785 1.00 0.00 C ATOM 504 C MET A 36 15.951 1.164 -4.072 1.00 0.00 C ATOM 505 O MET A 36 16.848 1.803 -4.619 1.00 0.00 O ATOM 506 CB MET A 36 13.500 1.904 -4.492 1.00 0.00 C ATOM 507 CG MET A 36 13.508 2.523 -3.095 1.00 0.00 C ATOM 508 SD MET A 36 14.593 3.958 -2.871 1.00 0.00 S ATOM 509 CE MET A 36 14.417 4.179 -1.083 1.00 0.00 C ATOM 0 H MET A 36 13.300 -0.470 -3.906 1.00 0.00 H new ATOM 0 HA MET A 36 14.838 0.993 -5.848 1.00 0.00 H new ATOM 0 HB2 MET A 36 13.563 2.708 -5.225 1.00 0.00 H new ATOM 0 HB3 MET A 36 12.541 1.409 -4.643 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.489 2.819 -2.844 1.00 0.00 H new ATOM 0 HG3 MET A 36 13.802 1.755 -2.380 1.00 0.00 H new ATOM 0 HE1 MET A 36 15.021 5.027 -0.760 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.371 4.365 -0.841 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.753 3.278 -0.570 1.00 0.00 H new ATOM 519 N GLN A 37 16.072 0.620 -2.857 1.00 0.00 N ATOM 520 CA GLN A 37 17.242 0.626 -2.021 1.00 0.00 C ATOM 521 C GLN A 37 18.314 -0.263 -2.652 1.00 0.00 C ATOM 522 O GLN A 37 19.485 0.096 -2.632 1.00 0.00 O ATOM 523 CB GLN A 37 16.789 0.127 -0.643 1.00 0.00 C ATOM 524 CG GLN A 37 17.959 -0.005 0.308 1.00 0.00 C ATOM 525 CD GLN A 37 17.533 -0.211 1.759 1.00 0.00 C ATOM 526 OE1 GLN A 37 18.023 0.471 2.654 1.00 0.00 O ATOM 527 NE2 GLN A 37 16.621 -1.154 1.999 1.00 0.00 N ATOM 0 H GLN A 37 15.292 0.134 -2.415 1.00 0.00 H new ATOM 0 HA GLN A 37 17.685 1.616 -1.917 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.056 0.818 -0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.293 -0.838 -0.749 1.00 0.00 H new ATOM 0 HG2 GLN A 37 18.580 -0.845 -0.004 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.577 0.891 0.241 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.237 -1.700 1.228 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.307 -1.329 2.954 1.00 0.00 H new ATOM 536 N ARG A 38 17.931 -1.413 -3.221 1.00 0.00 N ATOM 537 CA ARG A 38 18.823 -2.295 -3.951 1.00 0.00 C ATOM 538 C ARG A 38 19.364 -1.533 -5.164 1.00 0.00 C ATOM 539 O ARG A 38 18.700 -1.370 -6.185 1.00 0.00 O ATOM 540 CB ARG A 38 18.080 -3.585 -4.316 1.00 0.00 C ATOM 541 CG ARG A 38 18.725 -4.860 -3.750 1.00 0.00 C ATOM 542 CD ARG A 38 18.299 -5.165 -2.300 1.00 0.00 C ATOM 543 NE ARG A 38 18.804 -4.186 -1.324 1.00 0.00 N ATOM 544 CZ ARG A 38 18.755 -4.327 0.013 1.00 0.00 C ATOM 545 NH1 ARG A 38 18.156 -5.390 0.571 1.00 0.00 N ATOM 546 NH2 ARG A 38 19.316 -3.398 0.798 1.00 0.00 N ATOM 0 H ARG A 38 16.971 -1.755 -3.181 1.00 0.00 H new ATOM 0 HA ARG A 38 19.678 -2.597 -3.347 1.00 0.00 H new ATOM 0 HB2 ARG A 38 17.055 -3.517 -3.952 1.00 0.00 H new ATOM 0 HB3 ARG A 38 18.028 -3.668 -5.402 1.00 0.00 H new ATOM 0 HG2 ARG A 38 18.460 -5.706 -4.385 1.00 0.00 H new ATOM 0 HG3 ARG A 38 19.810 -4.759 -3.789 1.00 0.00 H new ATOM 0 HD2 ARG A 38 17.211 -5.192 -2.247 1.00 0.00 H new ATOM 0 HD3 ARG A 38 18.656 -6.158 -2.026 1.00 0.00 H new ATOM 0 HE ARG A 38 19.225 -3.332 -1.691 1.00 0.00 H new ATOM 0 HH11 ARG A 38 17.730 -6.104 -0.020 1.00 0.00 H new ATOM 0 HH12 ARG A 38 18.126 -5.484 1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 38 19.777 -2.589 0.381 1.00 0.00 H new ATOM 0 HH22 ARG A 38 19.282 -3.499 1.812 1.00 0.00 H new ATOM 560 N GLY A 39 20.590 -1.048 -4.990 1.00 0.00 N ATOM 561 CA GLY A 39 21.327 -0.189 -5.897 1.00 0.00 C ATOM 562 C GLY A 39 21.789 1.023 -5.092 1.00 0.00 C ATOM 563 O GLY A 39 22.990 1.236 -4.925 1.00 0.00 O ATOM 0 H GLY A 39 21.128 -1.263 -4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 39 22.181 -0.718 -6.320 1.00 0.00 H new ATOM 0 HA3 GLY A 39 20.698 0.120 -6.732 1.00 0.00 H new ATOM 567 N ASN A 40 20.825 1.776 -4.540 1.00 0.00 N ATOM 568 CA ASN A 40 21.059 2.910 -3.649 1.00 0.00 C ATOM 569 C ASN A 40 21.311 2.387 -2.232 1.00 0.00 C ATOM 570 O ASN A 40 20.582 2.707 -1.294 1.00 0.00 O ATOM 571 CB ASN A 40 19.853 3.859 -3.694 1.00 0.00 C ATOM 572 CG ASN A 40 19.607 4.397 -5.101 1.00 0.00 C ATOM 573 OD1 ASN A 40 20.305 5.303 -5.550 1.00 0.00 O ATOM 574 ND2 ASN A 40 18.615 3.843 -5.803 1.00 0.00 N ATOM 0 H ASN A 40 19.834 1.603 -4.710 1.00 0.00 H new ATOM 0 HA ASN A 40 21.936 3.471 -3.970 1.00 0.00 H new ATOM 0 HB2 ASN A 40 18.964 3.334 -3.345 1.00 0.00 H new ATOM 0 HB3 ASN A 40 20.020 4.692 -3.011 1.00 0.00 H new ATOM 0 HD21 ASN A 40 18.414 4.170 -6.748 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.058 3.093 -5.394 1.00 0.00 H new ATOM 581 N PHE A 41 22.350 1.557 -2.100 1.00 0.00 N ATOM 582 CA PHE A 41 22.730 0.844 -0.888 1.00 0.00 C ATOM 583 C PHE A 41 24.116 0.258 -1.131 1.00 0.00 C ATOM 584 O PHE A 41 25.048 0.469 -0.357 1.00 0.00 O ATOM 585 CB PHE A 41 21.712 -0.267 -0.605 1.00 0.00 C ATOM 586 CG PHE A 41 21.929 -1.048 0.674 1.00 0.00 C ATOM 587 CD1 PHE A 41 21.329 -0.610 1.870 1.00 0.00 C ATOM 588 CD2 PHE A 41 22.603 -2.283 0.643 1.00 0.00 C ATOM 589 CE1 PHE A 41 21.375 -1.417 3.019 1.00 0.00 C ATOM 590 CE2 PHE A 41 22.655 -3.086 1.795 1.00 0.00 C ATOM 591 CZ PHE A 41 22.026 -2.661 2.978 1.00 0.00 C ATOM 0 H PHE A 41 22.978 1.358 -2.879 1.00 0.00 H new ATOM 0 HA PHE A 41 22.747 1.508 -0.024 1.00 0.00 H new ATOM 0 HB2 PHE A 41 20.717 0.177 -0.573 1.00 0.00 H new ATOM 0 HB3 PHE A 41 21.723 -0.966 -1.442 1.00 0.00 H new ATOM 0 HD1 PHE A 41 20.832 0.348 1.904 1.00 0.00 H new ATOM 0 HD2 PHE A 41 23.081 -2.614 -0.267 1.00 0.00 H new ATOM 0 HE1 PHE A 41 20.910 -1.081 3.934 1.00 0.00 H new ATOM 0 HE2 PHE A 41 23.179 -4.030 1.771 1.00 0.00 H new ATOM 0 HZ PHE A 41 22.043 -3.291 3.855 1.00 0.00 H new ATOM 601 N ARG A 42 24.222 -0.476 -2.243 1.00 0.00 N ATOM 602 CA ARG A 42 25.459 -1.042 -2.757 1.00 0.00 C ATOM 603 C ARG A 42 26.398 0.097 -3.141 1.00 0.00 C ATOM 604 O ARG A 42 27.577 0.102 -2.787 1.00 0.00 O ATOM 605 CB ARG A 42 25.128 -1.888 -3.989 1.00 0.00 C ATOM 606 CG ARG A 42 26.323 -2.662 -4.566 1.00 0.00 C ATOM 607 CD ARG A 42 26.891 -3.701 -3.593 1.00 0.00 C ATOM 608 NE ARG A 42 27.924 -4.519 -4.242 1.00 0.00 N ATOM 609 CZ ARG A 42 28.580 -5.534 -3.655 1.00 0.00 C ATOM 610 NH1 ARG A 42 28.323 -5.872 -2.383 1.00 0.00 N ATOM 611 NH2 ARG A 42 29.501 -6.217 -4.350 1.00 0.00 N ATOM 0 H ARG A 42 23.415 -0.697 -2.827 1.00 0.00 H new ATOM 0 HA ARG A 42 25.942 -1.666 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 42 24.343 -2.598 -3.727 1.00 0.00 H new ATOM 0 HB3 ARG A 42 24.724 -1.237 -4.764 1.00 0.00 H new ATOM 0 HG2 ARG A 42 26.015 -3.162 -5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 42 27.109 -1.957 -4.835 1.00 0.00 H new ATOM 0 HD2 ARG A 42 27.314 -3.198 -2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 42 26.088 -4.343 -3.231 1.00 0.00 H new ATOM 0 HE ARG A 42 28.161 -4.300 -5.210 1.00 0.00 H new ATOM 0 HH11 ARG A 42 27.623 -5.357 -1.850 1.00 0.00 H new ATOM 0 HH12 ARG A 42 28.828 -6.645 -1.949 1.00 0.00 H new ATOM 0 HH21 ARG A 42 29.700 -5.965 -5.318 1.00 0.00 H new ATOM 0 HH22 ARG A 42 30.003 -6.989 -3.911 1.00 0.00 H new ATOM 625 N ASN A 43 25.832 1.063 -3.871 1.00 0.00 N ATOM 626 CA ASN A 43 26.488 2.296 -4.267 1.00 0.00 C ATOM 627 C ASN A 43 26.876 3.079 -3.022 1.00 0.00 C ATOM 628 O ASN A 43 28.000 3.563 -2.907 1.00 0.00 O ATOM 629 CB ASN A 43 25.539 3.109 -5.152 1.00 0.00 C ATOM 630 CG ASN A 43 26.173 4.425 -5.595 1.00 0.00 C ATOM 631 OD1 ASN A 43 25.834 5.484 -5.073 1.00 0.00 O ATOM 632 ND2 ASN A 43 27.098 4.361 -6.554 1.00 0.00 N ATOM 0 H ASN A 43 24.872 0.998 -4.210 1.00 0.00 H new ATOM 0 HA ASN A 43 27.392 2.079 -4.835 1.00 0.00 H new ATOM 0 HB2 ASN A 43 25.266 2.522 -6.029 1.00 0.00 H new ATOM 0 HB3 ASN A 43 24.618 3.314 -4.607 1.00 0.00 H new ATOM 0 HD21 ASN A 43 27.554 5.213 -6.881 1.00 0.00 H new ATOM 0 HD22 ASN A 43 27.350 3.460 -6.960 1.00 0.00 H new ATOM 639 N GLN A 44 25.928 3.172 -2.089 1.00 0.00 N ATOM 640 CA GLN A 44 26.068 3.857 -0.834 1.00 0.00 C ATOM 641 C GLN A 44 27.082 3.157 0.065 1.00 0.00 C ATOM 642 O GLN A 44 27.668 2.139 -0.306 1.00 0.00 O ATOM 643 CB GLN A 44 24.719 3.935 -0.133 1.00 0.00 C ATOM 644 CG GLN A 44 23.705 4.648 -1.019 1.00 0.00 C ATOM 645 CD GLN A 44 23.786 6.174 -0.974 1.00 0.00 C ATOM 646 OE1 GLN A 44 24.623 6.749 -0.282 1.00 0.00 O ATOM 647 NE2 GLN A 44 22.906 6.839 -1.725 1.00 0.00 N ATOM 0 H GLN A 44 25.007 2.749 -2.207 1.00 0.00 H new ATOM 0 HA GLN A 44 26.431 4.865 -1.035 1.00 0.00 H new ATOM 0 HB2 GLN A 44 24.365 2.931 0.102 1.00 0.00 H new ATOM 0 HB3 GLN A 44 24.823 4.466 0.813 1.00 0.00 H new ATOM 0 HG2 GLN A 44 23.847 4.319 -2.049 1.00 0.00 H new ATOM 0 HG3 GLN A 44 22.702 4.341 -0.722 1.00 0.00 H new ATOM 0 HE21 GLN A 44 22.226 6.327 -2.287 1.00 0.00 H new ATOM 0 HE22 GLN A 44 22.914 7.859 -1.737 1.00 0.00 H new ATOM 656 N ARG A 45 27.247 3.704 1.271 1.00 0.00 N ATOM 657 CA ARG A 45 28.078 3.136 2.327 1.00 0.00 C ATOM 658 C ARG A 45 29.473 2.822 1.782 1.00 0.00 C ATOM 659 O ARG A 45 29.966 1.701 1.898 1.00 0.00 O ATOM 660 CB ARG A 45 27.391 1.889 2.910 1.00 0.00 C ATOM 661 CG ARG A 45 25.992 2.200 3.465 1.00 0.00 C ATOM 662 CD ARG A 45 25.250 0.913 3.838 1.00 0.00 C ATOM 663 NE ARG A 45 25.952 0.171 4.893 1.00 0.00 N ATOM 664 CZ ARG A 45 25.657 -1.084 5.272 1.00 0.00 C ATOM 665 NH1 ARG A 45 24.656 -1.759 4.689 1.00 0.00 N ATOM 666 NH2 ARG A 45 26.373 -1.666 6.243 1.00 0.00 N ATOM 0 H ARG A 45 26.794 4.576 1.544 1.00 0.00 H new ATOM 0 HA ARG A 45 28.198 3.858 3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 45 27.311 1.126 2.136 1.00 0.00 H new ATOM 0 HB3 ARG A 45 28.011 1.474 3.705 1.00 0.00 H new ATOM 0 HG2 ARG A 45 26.079 2.841 4.342 1.00 0.00 H new ATOM 0 HG3 ARG A 45 25.417 2.753 2.722 1.00 0.00 H new ATOM 0 HD2 ARG A 45 24.242 1.158 4.173 1.00 0.00 H new ATOM 0 HD3 ARG A 45 25.148 0.282 2.955 1.00 0.00 H new ATOM 0 HE ARG A 45 26.719 0.642 5.373 1.00 0.00 H new ATOM 0 HH11 ARG A 45 24.108 -1.320 3.949 1.00 0.00 H new ATOM 0 HH12 ARG A 45 24.442 -2.711 4.986 1.00 0.00 H new ATOM 0 HH21 ARG A 45 27.136 -1.157 6.689 1.00 0.00 H new ATOM 0 HH22 ARG A 45 26.155 -2.618 6.536 1.00 0.00 H new ATOM 680 N LYS A 46 30.079 3.816 1.128 1.00 0.00 N ATOM 681 CA LYS A 46 31.334 3.739 0.451 1.00 0.00 C ATOM 682 C LYS A 46 32.294 4.414 1.411 1.00 0.00 C ATOM 683 O LYS A 46 32.436 4.032 2.572 1.00 0.00 O ATOM 684 CB LYS A 46 31.062 4.345 -0.946 1.00 0.00 C ATOM 685 CG LYS A 46 32.089 3.976 -2.023 1.00 0.00 C ATOM 686 CD LYS A 46 32.203 2.474 -2.349 1.00 0.00 C ATOM 687 CE LYS A 46 30.897 1.804 -2.813 1.00 0.00 C ATOM 688 NZ LYS A 46 30.041 1.346 -1.699 1.00 0.00 N ATOM 0 H LYS A 46 29.663 4.745 1.065 1.00 0.00 H new ATOM 0 HA LYS A 46 31.790 2.774 0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 46 30.076 4.022 -1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 46 31.028 5.431 -0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 46 31.836 4.510 -2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 46 33.068 4.335 -1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 46 32.956 2.343 -3.126 1.00 0.00 H new ATOM 0 HD3 LYS A 46 32.565 1.953 -1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 46 30.335 2.508 -3.427 1.00 0.00 H new ATOM 0 HE3 LYS A 46 31.141 0.952 -3.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 29.545 0.475 -1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 30.631 1.156 -0.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 29.344 2.084 -1.471 1.00 0.00 H new ATOM 702 N ILE A 47 32.915 5.438 0.887 1.00 0.00 N ATOM 703 CA ILE A 47 33.799 6.363 1.584 1.00 0.00 C ATOM 704 C ILE A 47 32.856 7.378 2.248 1.00 0.00 C ATOM 705 O ILE A 47 32.825 8.553 1.888 1.00 0.00 O ATOM 706 CB ILE A 47 34.832 6.989 0.622 1.00 0.00 C ATOM 707 CG1 ILE A 47 35.606 5.886 -0.125 1.00 0.00 C ATOM 708 CG2 ILE A 47 35.823 7.866 1.407 1.00 0.00 C ATOM 709 CD1 ILE A 47 36.628 6.434 -1.127 1.00 0.00 C ATOM 0 H ILE A 47 32.817 5.671 -0.101 1.00 0.00 H new ATOM 0 HA ILE A 47 34.420 5.878 2.337 1.00 0.00 H new ATOM 0 HB ILE A 47 34.299 7.605 -0.102 1.00 0.00 H new ATOM 0 HG12 ILE A 47 36.121 5.258 0.602 1.00 0.00 H new ATOM 0 HG13 ILE A 47 34.897 5.248 -0.652 1.00 0.00 H new ATOM 0 HG21 ILE A 47 36.547 8.302 0.719 1.00 0.00 H new ATOM 0 HG22 ILE A 47 35.280 8.663 1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 47 36.345 7.255 2.143 1.00 0.00 H new ATOM 0 HD11 ILE A 47 37.137 5.605 -1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 47 36.116 7.039 -1.875 1.00 0.00 H new ATOM 0 HD13 ILE A 47 37.359 7.049 -0.602 1.00 0.00 H new ATOM 721 N VAL A 48 32.035 6.874 3.178 1.00 0.00 N ATOM 722 CA VAL A 48 30.980 7.594 3.872 1.00 0.00 C ATOM 723 C VAL A 48 30.934 7.062 5.304 1.00 0.00 C ATOM 724 O VAL A 48 30.989 7.901 6.229 1.00 0.00 O ATOM 725 CB VAL A 48 29.629 7.371 3.160 1.00 0.00 C ATOM 726 CG1 VAL A 48 28.507 8.138 3.875 1.00 0.00 C ATOM 727 CG2 VAL A 48 29.663 7.817 1.691 1.00 0.00 C ATOM 728 OXT VAL A 48 30.844 5.822 5.447 1.00 0.00 O ATOM 0 H VAL A 48 32.099 5.901 3.476 1.00 0.00 H new ATOM 0 HA VAL A 48 31.175 8.666 3.874 1.00 0.00 H new ATOM 0 HB VAL A 48 29.437 6.299 3.194 1.00 0.00 H new ATOM 0 HG11 VAL A 48 27.563 7.968 3.358 1.00 0.00 H new ATOM 0 HG12 VAL A 48 28.425 7.788 4.904 1.00 0.00 H new ATOM 0 HG13 VAL A 48 28.735 9.204 3.872 1.00 0.00 H new ATOM 0 HG21 VAL A 48 28.689 7.640 1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 48 29.900 8.880 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 48 30.424 7.249 1.156 1.00 0.00 H new TER 738 VAL A 48