USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 360 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= 0.0163 X(o=0.016,f=-0.014) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 18 TYR OH : rot 137:sc= -0.219 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 21 TYR OH : rot -83:sc= -5.03! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.372 K(o=-0.37,f=-1.3) USER MOD Single : A 32 THR OG1 : rot -160:sc= -0.0607 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= -0.108 USER MOD Single : A 41 SER OG : rot 80:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.675 -1.339 0.323 1.00 60.45 N ATOM 2 CA MET A 1 2.441 -2.379 -0.355 1.00 34.40 C ATOM 3 C MET A 1 1.979 -2.540 -1.800 1.00 44.21 C ATOM 4 O MET A 1 0.966 -3.183 -2.070 1.00 62.10 O ATOM 5 CB MET A 1 2.302 -3.710 0.387 1.00 1.14 C ATOM 6 CG MET A 1 3.051 -3.749 1.709 1.00 4.15 C ATOM 7 SD MET A 1 3.066 -5.392 2.451 1.00 21.32 S ATOM 8 CE MET A 1 1.666 -5.275 3.562 1.00 1.22 C ATOM 0 H1 MET A 1 2.007 -1.247 1.304 1.00 60.45 H new ATOM 0 H2 MET A 1 1.805 -0.434 -0.172 1.00 60.45 H new ATOM 0 H3 MET A 1 0.667 -1.593 0.321 1.00 60.45 H new ATOM 0 HA MET A 1 3.489 -2.080 -0.358 1.00 34.40 H new ATOM 0 HB2 MET A 1 1.246 -3.905 0.571 1.00 1.14 H new ATOM 0 HB3 MET A 1 2.668 -4.513 -0.253 1.00 1.14 H new ATOM 0 HG2 MET A 1 4.077 -3.417 1.551 1.00 4.15 H new ATOM 0 HG3 MET A 1 2.592 -3.045 2.403 1.00 4.15 H new ATOM 0 HE1 MET A 1 1.545 -6.218 4.096 1.00 1.22 H new ATOM 0 HE2 MET A 1 1.836 -4.472 4.279 1.00 1.22 H new ATOM 0 HE3 MET A 1 0.763 -5.064 2.989 1.00 1.22 H new ATOM 18 N ASN A 2 2.730 -1.950 -2.725 1.00 72.10 N ATOM 19 CA ASN A 2 2.397 -2.027 -4.143 1.00 33.32 C ATOM 20 C ASN A 2 3.624 -2.396 -4.971 1.00 21.14 C ATOM 21 O ASN A 2 3.662 -3.447 -5.611 1.00 22.01 O ATOM 22 CB ASN A 2 1.823 -0.694 -4.627 1.00 3.24 C ATOM 23 CG ASN A 2 0.332 -0.582 -4.378 1.00 14.44 C ATOM 24 OD1 ASN A 2 -0.115 -0.519 -3.232 1.00 3.41 O ATOM 25 ND2 ASN A 2 -0.447 -0.556 -5.453 1.00 34.42 N ATOM 0 H ASN A 2 3.573 -1.414 -2.518 1.00 72.10 H new ATOM 0 HA ASN A 2 1.646 -2.806 -4.272 1.00 33.32 H new ATOM 0 HB2 ASN A 2 2.335 0.124 -4.121 1.00 3.24 H new ATOM 0 HB3 ASN A 2 2.020 -0.583 -5.693 1.00 3.24 H new ATOM 0 HD21 ASN A 2 -1.459 -0.481 -5.348 1.00 34.42 H new ATOM 0 HD22 ASN A 2 -0.034 -0.611 -6.384 1.00 34.42 H new ATOM 32 N LYS A 3 4.627 -1.524 -4.953 1.00 33.43 N ATOM 33 CA LYS A 3 5.857 -1.757 -5.699 1.00 62.53 C ATOM 34 C LYS A 3 6.434 -3.133 -5.381 1.00 64.13 C ATOM 35 O LYS A 3 6.884 -3.849 -6.276 1.00 12.15 O ATOM 36 CB LYS A 3 6.888 -0.673 -5.376 1.00 34.23 C ATOM 37 CG LYS A 3 7.202 -0.555 -3.894 1.00 74.33 C ATOM 38 CD LYS A 3 7.596 0.863 -3.519 1.00 43.31 C ATOM 39 CE LYS A 3 8.774 0.878 -2.556 1.00 52.15 C ATOM 40 NZ LYS A 3 9.548 2.147 -2.647 1.00 21.13 N ATOM 0 H LYS A 3 4.611 -0.649 -4.429 1.00 33.43 H new ATOM 0 HA LYS A 3 5.620 -1.718 -6.762 1.00 62.53 H new ATOM 0 HB2 LYS A 3 7.809 -0.886 -5.918 1.00 34.23 H new ATOM 0 HB3 LYS A 3 6.520 0.287 -5.738 1.00 34.23 H new ATOM 0 HG2 LYS A 3 6.332 -0.858 -3.312 1.00 74.33 H new ATOM 0 HG3 LYS A 3 8.011 -1.238 -3.637 1.00 74.33 H new ATOM 0 HD2 LYS A 3 7.854 1.420 -4.420 1.00 43.31 H new ATOM 0 HD3 LYS A 3 6.745 1.370 -3.063 1.00 43.31 H new ATOM 0 HE2 LYS A 3 8.412 0.746 -1.537 1.00 52.15 H new ATOM 0 HE3 LYS A 3 9.431 0.036 -2.772 1.00 52.15 H new ATOM 0 HZ1 LYS A 3 10.342 2.118 -1.976 1.00 21.13 H new ATOM 0 HZ2 LYS A 3 9.916 2.261 -3.613 1.00 21.13 H new ATOM 0 HZ3 LYS A 3 8.928 2.949 -2.416 1.00 21.13 H new ATOM 54 N GLU A 4 6.417 -3.496 -4.102 1.00 71.15 N ATOM 55 CA GLU A 4 6.938 -4.787 -3.668 1.00 44.33 C ATOM 56 C GLU A 4 5.999 -5.918 -4.075 1.00 73.15 C ATOM 57 O GLU A 4 6.441 -7.014 -4.422 1.00 5.24 O ATOM 58 CB GLU A 4 7.139 -4.797 -2.151 1.00 51.44 C ATOM 59 CG GLU A 4 8.299 -3.933 -1.685 1.00 55.41 C ATOM 60 CD GLU A 4 8.181 -3.536 -0.226 1.00 53.13 C ATOM 61 OE1 GLU A 4 9.230 -3.328 0.418 1.00 63.01 O ATOM 62 OE2 GLU A 4 7.040 -3.434 0.271 1.00 0.51 O ATOM 0 H GLU A 4 6.048 -2.915 -3.349 1.00 71.15 H new ATOM 0 HA GLU A 4 7.900 -4.944 -4.156 1.00 44.33 H new ATOM 0 HB2 GLU A 4 6.224 -4.452 -1.669 1.00 51.44 H new ATOM 0 HB3 GLU A 4 7.306 -5.823 -1.822 1.00 51.44 H new ATOM 0 HG2 GLU A 4 9.233 -4.473 -1.836 1.00 55.41 H new ATOM 0 HG3 GLU A 4 8.348 -3.034 -2.300 1.00 55.41 H new ATOM 69 N HIS A 5 4.699 -5.645 -4.031 1.00 14.41 N ATOM 70 CA HIS A 5 3.695 -6.639 -4.395 1.00 43.30 C ATOM 71 C HIS A 5 3.854 -7.063 -5.852 1.00 43.40 C ATOM 72 O HIS A 5 4.070 -8.239 -6.146 1.00 54.11 O ATOM 73 CB HIS A 5 2.290 -6.084 -4.164 1.00 15.14 C ATOM 74 CG HIS A 5 1.434 -6.961 -3.302 1.00 53.23 C ATOM 75 ND1 HIS A 5 0.884 -6.539 -2.110 1.00 40.12 N ATOM 76 CD2 HIS A 5 1.032 -8.243 -3.467 1.00 25.00 C ATOM 77 CE1 HIS A 5 0.183 -7.524 -1.578 1.00 22.11 C ATOM 78 NE2 HIS A 5 0.257 -8.569 -2.382 1.00 33.51 N ATOM 0 H HIS A 5 4.316 -4.743 -3.747 1.00 14.41 H new ATOM 0 HA HIS A 5 3.840 -7.514 -3.762 1.00 43.30 H new ATOM 0 HB2 HIS A 5 2.368 -5.100 -3.702 1.00 15.14 H new ATOM 0 HB3 HIS A 5 1.800 -5.946 -5.128 1.00 15.14 H new ATOM 0 HD2 HIS A 5 1.276 -8.889 -4.298 1.00 25.00 H new ATOM 0 HE1 HIS A 5 -0.358 -7.482 -0.644 1.00 22.11 H new ATOM 0 HE2 HIS A 5 -0.189 -9.472 -2.223 1.00 33.51 H new ATOM 86 N ILE A 6 3.746 -6.098 -6.759 1.00 40.30 N ATOM 87 CA ILE A 6 3.878 -6.372 -8.185 1.00 2.45 C ATOM 88 C ILE A 6 5.231 -7.001 -8.500 1.00 73.23 C ATOM 89 O ILE A 6 5.345 -7.835 -9.399 1.00 71.44 O ATOM 90 CB ILE A 6 3.713 -5.090 -9.022 1.00 3.42 C ATOM 91 CG1 ILE A 6 4.866 -4.122 -8.746 1.00 21.24 C ATOM 92 CG2 ILE A 6 2.376 -4.429 -8.721 1.00 4.32 C ATOM 93 CD1 ILE A 6 4.742 -2.808 -9.485 1.00 24.15 C ATOM 0 H ILE A 6 3.568 -5.120 -6.532 1.00 40.30 H new ATOM 0 HA ILE A 6 3.084 -7.072 -8.447 1.00 2.45 H new ATOM 0 HB ILE A 6 3.734 -5.359 -10.078 1.00 3.42 H new ATOM 0 HG12 ILE A 6 4.915 -3.924 -7.675 1.00 21.24 H new ATOM 0 HG13 ILE A 6 5.805 -4.599 -9.025 1.00 21.24 H new ATOM 0 HG21 ILE A 6 2.274 -3.524 -9.320 1.00 4.32 H new ATOM 0 HG22 ILE A 6 1.567 -5.118 -8.964 1.00 4.32 H new ATOM 0 HG23 ILE A 6 2.328 -4.171 -7.663 1.00 4.32 H new ATOM 0 HD11 ILE A 6 5.593 -2.172 -9.242 1.00 24.15 H new ATOM 0 HD12 ILE A 6 4.724 -2.995 -10.559 1.00 24.15 H new ATOM 0 HD13 ILE A 6 3.820 -2.309 -9.188 1.00 24.15 H new ATOM 105 N LEU A 7 6.253 -6.598 -7.754 1.00 62.03 N ATOM 106 CA LEU A 7 7.599 -7.124 -7.953 1.00 4.03 C ATOM 107 C LEU A 7 7.589 -8.649 -7.985 1.00 51.13 C ATOM 108 O LEU A 7 8.104 -9.263 -8.919 1.00 72.11 O ATOM 109 CB LEU A 7 8.529 -6.633 -6.842 1.00 0.32 C ATOM 110 CG LEU A 7 9.769 -5.863 -7.296 1.00 45.42 C ATOM 111 CD1 LEU A 7 10.570 -6.683 -8.296 1.00 2.51 C ATOM 112 CD2 LEU A 7 9.374 -4.522 -7.898 1.00 62.11 C ATOM 0 H LEU A 7 6.176 -5.909 -7.006 1.00 62.03 H new ATOM 0 HA LEU A 7 7.966 -6.761 -8.913 1.00 4.03 H new ATOM 0 HB2 LEU A 7 7.955 -5.994 -6.171 1.00 0.32 H new ATOM 0 HB3 LEU A 7 8.854 -7.496 -6.260 1.00 0.32 H new ATOM 0 HG LEU A 7 10.396 -5.676 -6.424 1.00 45.42 H new ATOM 0 HD11 LEU A 7 11.449 -6.119 -8.608 1.00 2.51 H new ATOM 0 HD12 LEU A 7 10.885 -7.617 -7.831 1.00 2.51 H new ATOM 0 HD13 LEU A 7 9.951 -6.901 -9.166 1.00 2.51 H new ATOM 0 HD21 LEU A 7 10.269 -3.988 -8.216 1.00 62.11 H new ATOM 0 HD22 LEU A 7 8.725 -4.686 -8.758 1.00 62.11 H new ATOM 0 HD23 LEU A 7 8.844 -3.930 -7.152 1.00 62.11 H new ATOM 124 N ALA A 8 6.997 -9.253 -6.960 1.00 60.54 N ATOM 125 CA ALA A 8 6.915 -10.706 -6.874 1.00 24.21 C ATOM 126 C ALA A 8 6.356 -11.302 -8.161 1.00 72.31 C ATOM 127 O ALA A 8 6.689 -12.428 -8.530 1.00 35.33 O ATOM 128 CB ALA A 8 6.060 -11.117 -5.684 1.00 42.14 C ATOM 0 H ALA A 8 6.567 -8.759 -6.178 1.00 60.54 H new ATOM 0 HA ALA A 8 7.924 -11.094 -6.734 1.00 24.21 H new ATOM 0 HB1 ALA A 8 6.007 -12.204 -5.632 1.00 42.14 H new ATOM 0 HB2 ALA A 8 6.504 -10.731 -4.766 1.00 42.14 H new ATOM 0 HB3 ALA A 8 5.055 -10.710 -5.800 1.00 42.14 H new ATOM 134 N GLN A 9 5.504 -10.540 -8.840 1.00 3.25 N ATOM 135 CA GLN A 9 4.898 -10.995 -10.085 1.00 52.41 C ATOM 136 C GLN A 9 5.950 -11.149 -11.178 1.00 70.32 C ATOM 137 O GLN A 9 5.979 -12.154 -11.889 1.00 63.12 O ATOM 138 CB GLN A 9 3.815 -10.013 -10.538 1.00 23.41 C ATOM 139 CG GLN A 9 2.884 -9.576 -9.419 1.00 3.52 C ATOM 140 CD GLN A 9 2.227 -10.746 -8.715 1.00 31.21 C ATOM 141 OE1 GLN A 9 1.607 -11.599 -9.351 1.00 21.32 O ATOM 142 NE2 GLN A 9 2.359 -10.793 -7.394 1.00 60.44 N ATOM 0 H GLN A 9 5.218 -9.605 -8.549 1.00 3.25 H new ATOM 0 HA GLN A 9 4.443 -11.969 -9.904 1.00 52.41 H new ATOM 0 HB2 GLN A 9 4.292 -9.132 -10.968 1.00 23.41 H new ATOM 0 HB3 GLN A 9 3.226 -10.475 -11.330 1.00 23.41 H new ATOM 0 HG2 GLN A 9 3.446 -8.989 -8.693 1.00 3.52 H new ATOM 0 HG3 GLN A 9 2.113 -8.923 -9.828 1.00 3.52 H new ATOM 0 HE21 GLN A 9 2.882 -10.065 -6.907 1.00 60.44 H new ATOM 0 HE22 GLN A 9 1.938 -11.558 -6.866 1.00 60.44 H new ATOM 151 N LYS A 10 6.813 -10.147 -11.308 1.00 21.52 N ATOM 152 CA LYS A 10 7.868 -10.171 -12.314 1.00 24.34 C ATOM 153 C LYS A 10 8.871 -11.283 -12.024 1.00 23.44 C ATOM 154 O LYS A 10 9.692 -11.627 -12.873 1.00 63.41 O ATOM 155 CB LYS A 10 8.587 -8.821 -12.360 1.00 64.23 C ATOM 156 CG LYS A 10 9.737 -8.710 -11.374 1.00 43.13 C ATOM 157 CD LYS A 10 11.077 -8.952 -12.050 1.00 34.31 C ATOM 158 CE LYS A 10 11.894 -9.999 -11.308 1.00 52.11 C ATOM 159 NZ LYS A 10 12.753 -10.789 -12.233 1.00 22.15 N ATOM 0 H LYS A 10 6.802 -9.308 -10.729 1.00 21.52 H new ATOM 0 HA LYS A 10 7.408 -10.364 -13.283 1.00 24.34 H new ATOM 0 HB2 LYS A 10 8.967 -8.655 -13.368 1.00 64.23 H new ATOM 0 HB3 LYS A 10 7.867 -8.028 -12.156 1.00 64.23 H new ATOM 0 HG2 LYS A 10 9.732 -7.720 -10.918 1.00 43.13 H new ATOM 0 HG3 LYS A 10 9.599 -9.432 -10.569 1.00 43.13 H new ATOM 0 HD2 LYS A 10 10.914 -9.277 -13.078 1.00 34.31 H new ATOM 0 HD3 LYS A 10 11.637 -8.018 -12.096 1.00 34.31 H new ATOM 0 HE2 LYS A 10 12.519 -9.510 -10.561 1.00 52.11 H new ATOM 0 HE3 LYS A 10 11.223 -10.671 -10.772 1.00 52.11 H new ATOM 0 HZ1 LYS A 10 13.294 -11.492 -11.690 1.00 22.15 H new ATOM 0 HZ2 LYS A 10 12.155 -11.276 -12.931 1.00 22.15 H new ATOM 0 HZ3 LYS A 10 13.411 -10.151 -12.726 1.00 22.15 H new ATOM 173 N GLU A 11 8.797 -11.842 -10.819 1.00 42.05 N ATOM 174 CA GLU A 11 9.699 -12.916 -10.419 1.00 40.35 C ATOM 175 C GLU A 11 9.035 -14.278 -10.596 1.00 72.21 C ATOM 176 O GLU A 11 9.590 -15.307 -10.209 1.00 52.25 O ATOM 177 CB GLU A 11 10.132 -12.732 -8.963 1.00 61.24 C ATOM 178 CG GLU A 11 11.633 -12.571 -8.791 1.00 21.24 C ATOM 179 CD GLU A 11 12.205 -13.513 -7.748 1.00 54.24 C ATOM 180 OE1 GLU A 11 12.182 -14.740 -7.982 1.00 44.53 O ATOM 181 OE2 GLU A 11 12.674 -13.024 -6.700 1.00 14.24 O ATOM 0 H GLU A 11 8.123 -11.569 -10.104 1.00 42.05 H new ATOM 0 HA GLU A 11 10.579 -12.875 -11.060 1.00 40.35 H new ATOM 0 HB2 GLU A 11 9.631 -11.855 -8.552 1.00 61.24 H new ATOM 0 HB3 GLU A 11 9.798 -13.592 -8.382 1.00 61.24 H new ATOM 0 HG2 GLU A 11 12.126 -12.750 -9.747 1.00 21.24 H new ATOM 0 HG3 GLU A 11 11.854 -11.542 -8.506 1.00 21.24 H new ATOM 188 N VAL A 12 7.842 -14.277 -11.183 1.00 10.13 N ATOM 189 CA VAL A 12 7.101 -15.512 -11.412 1.00 2.34 C ATOM 190 C VAL A 12 6.530 -15.556 -12.824 1.00 60.04 C ATOM 191 O VAL A 12 5.540 -16.241 -13.085 1.00 21.35 O ATOM 192 CB VAL A 12 5.951 -15.672 -10.399 1.00 64.25 C ATOM 193 CG1 VAL A 12 6.500 -15.911 -9.001 1.00 41.40 C ATOM 194 CG2 VAL A 12 5.046 -14.450 -10.425 1.00 34.34 C ATOM 0 H VAL A 12 7.368 -13.435 -11.509 1.00 10.13 H new ATOM 0 HA VAL A 12 7.806 -16.333 -11.283 1.00 2.34 H new ATOM 0 HB VAL A 12 5.357 -16.541 -10.683 1.00 64.25 H new ATOM 0 HG11 VAL A 12 5.673 -16.022 -8.299 1.00 41.40 H new ATOM 0 HG12 VAL A 12 7.103 -16.819 -8.997 1.00 41.40 H new ATOM 0 HG13 VAL A 12 7.118 -15.064 -8.703 1.00 41.40 H new ATOM 0 HG21 VAL A 12 4.239 -14.579 -9.704 1.00 34.34 H new ATOM 0 HG22 VAL A 12 5.625 -13.563 -10.167 1.00 34.34 H new ATOM 0 HG23 VAL A 12 4.625 -14.330 -11.423 1.00 34.34 H new ATOM 204 N LEU A 13 7.160 -14.821 -13.734 1.00 70.44 N ATOM 205 CA LEU A 13 6.715 -14.777 -15.123 1.00 41.31 C ATOM 206 C LEU A 13 7.904 -14.816 -16.077 1.00 64.24 C ATOM 207 O LEU A 13 9.024 -14.459 -15.708 1.00 55.51 O ATOM 208 CB LEU A 13 5.887 -13.515 -15.374 1.00 22.14 C ATOM 209 CG LEU A 13 6.471 -12.210 -14.830 1.00 34.53 C ATOM 210 CD1 LEU A 13 7.510 -11.650 -15.788 1.00 70.01 C ATOM 211 CD2 LEU A 13 5.365 -11.194 -14.584 1.00 45.53 C ATOM 0 H LEU A 13 7.980 -14.248 -13.535 1.00 70.44 H new ATOM 0 HA LEU A 13 6.095 -15.654 -15.308 1.00 41.31 H new ATOM 0 HB2 LEU A 13 5.745 -13.406 -16.449 1.00 22.14 H new ATOM 0 HB3 LEU A 13 4.900 -13.659 -14.935 1.00 22.14 H new ATOM 0 HG LEU A 13 6.961 -12.421 -13.880 1.00 34.53 H new ATOM 0 HD11 LEU A 13 7.914 -10.722 -15.384 1.00 70.01 H new ATOM 0 HD12 LEU A 13 8.316 -12.373 -15.913 1.00 70.01 H new ATOM 0 HD13 LEU A 13 7.045 -11.453 -16.754 1.00 70.01 H new ATOM 0 HD21 LEU A 13 5.798 -10.271 -14.197 1.00 45.53 H new ATOM 0 HD22 LEU A 13 4.846 -10.987 -15.520 1.00 45.53 H new ATOM 0 HD23 LEU A 13 4.657 -11.595 -13.858 1.00 45.53 H new ATOM 223 N THR A 14 7.655 -15.252 -17.309 1.00 13.55 N ATOM 224 CA THR A 14 8.704 -15.337 -18.317 1.00 12.34 C ATOM 225 C THR A 14 9.465 -14.021 -18.430 1.00 24.21 C ATOM 226 O THR A 14 9.002 -12.968 -17.992 1.00 51.12 O ATOM 227 CB THR A 14 8.128 -15.704 -19.697 1.00 52.12 C ATOM 228 OG1 THR A 14 6.726 -15.413 -19.736 1.00 43.14 O ATOM 229 CG2 THR A 14 8.354 -17.177 -20.003 1.00 52.25 C ATOM 0 H THR A 14 6.735 -15.552 -17.632 1.00 13.55 H new ATOM 0 HA THR A 14 9.388 -16.123 -17.996 1.00 12.34 H new ATOM 0 HB THR A 14 8.643 -15.109 -20.451 1.00 52.12 H new ATOM 0 HG1 THR A 14 6.368 -15.648 -20.617 1.00 43.14 H new ATOM 0 HG21 THR A 14 7.939 -17.413 -20.983 1.00 52.25 H new ATOM 0 HG22 THR A 14 9.423 -17.389 -20.001 1.00 52.25 H new ATOM 0 HG23 THR A 14 7.862 -17.786 -19.244 1.00 52.25 H new ATOM 237 N PRO A 15 10.663 -14.080 -19.032 1.00 13.41 N ATOM 238 CA PRO A 15 11.514 -12.901 -19.218 1.00 14.51 C ATOM 239 C PRO A 15 10.938 -11.926 -20.240 1.00 2.24 C ATOM 240 O PRO A 15 11.187 -10.722 -20.171 1.00 11.31 O ATOM 241 CB PRO A 15 12.832 -13.491 -19.725 1.00 54.23 C ATOM 242 CG PRO A 15 12.448 -14.780 -20.365 1.00 72.13 C ATOM 243 CD PRO A 15 11.278 -15.301 -19.578 1.00 34.23 C ATOM 0 HA PRO A 15 11.616 -12.323 -18.300 1.00 14.51 H new ATOM 0 HB2 PRO A 15 13.316 -12.824 -20.438 1.00 54.23 H new ATOM 0 HB3 PRO A 15 13.536 -13.649 -18.908 1.00 54.23 H new ATOM 0 HG2 PRO A 15 12.180 -14.632 -21.411 1.00 72.13 H new ATOM 0 HG3 PRO A 15 13.277 -15.487 -20.346 1.00 72.13 H new ATOM 0 HD2 PRO A 15 10.582 -15.853 -20.210 1.00 34.23 H new ATOM 0 HD3 PRO A 15 11.596 -15.979 -18.786 1.00 34.23 H new ATOM 251 N ILE A 16 10.168 -12.453 -21.185 1.00 64.34 N ATOM 252 CA ILE A 16 9.557 -11.629 -22.220 1.00 53.40 C ATOM 253 C ILE A 16 8.406 -10.802 -21.656 1.00 23.05 C ATOM 254 O ILE A 16 8.178 -9.669 -22.078 1.00 20.11 O ATOM 255 CB ILE A 16 9.033 -12.486 -23.387 1.00 64.13 C ATOM 256 CG1 ILE A 16 10.164 -12.789 -24.373 1.00 54.44 C ATOM 257 CG2 ILE A 16 7.885 -11.779 -24.091 1.00 14.13 C ATOM 258 CD1 ILE A 16 10.108 -14.188 -24.946 1.00 53.50 C ATOM 0 H ILE A 16 9.952 -13.447 -21.255 1.00 64.34 H new ATOM 0 HA ILE A 16 10.335 -10.961 -22.591 1.00 53.40 H new ATOM 0 HB ILE A 16 8.661 -13.429 -22.987 1.00 64.13 H new ATOM 0 HG12 ILE A 16 10.125 -12.069 -25.190 1.00 54.44 H new ATOM 0 HG13 ILE A 16 11.121 -12.649 -23.870 1.00 54.44 H new ATOM 0 HG21 ILE A 16 7.526 -12.398 -24.913 1.00 14.13 H new ATOM 0 HG22 ILE A 16 7.073 -11.609 -23.383 1.00 14.13 H new ATOM 0 HG23 ILE A 16 8.232 -10.822 -24.482 1.00 14.13 H new ATOM 0 HD11 ILE A 16 10.939 -14.332 -25.636 1.00 53.50 H new ATOM 0 HD12 ILE A 16 10.178 -14.915 -24.137 1.00 53.50 H new ATOM 0 HD13 ILE A 16 9.167 -14.326 -25.478 1.00 53.50 H new ATOM 270 N GLU A 17 7.686 -11.377 -20.697 1.00 42.22 N ATOM 271 CA GLU A 17 6.560 -10.692 -20.074 1.00 52.10 C ATOM 272 C GLU A 17 7.045 -9.641 -19.080 1.00 53.50 C ATOM 273 O GLU A 17 6.489 -8.545 -18.998 1.00 50.12 O ATOM 274 CB GLU A 17 5.651 -11.698 -19.366 1.00 32.53 C ATOM 275 CG GLU A 17 4.993 -12.693 -20.308 1.00 12.42 C ATOM 276 CD GLU A 17 3.842 -13.438 -19.659 1.00 44.41 C ATOM 277 OE1 GLU A 17 2.723 -12.885 -19.625 1.00 31.13 O ATOM 278 OE2 GLU A 17 4.061 -14.572 -19.186 1.00 23.21 O ATOM 0 H GLU A 17 7.863 -12.314 -20.335 1.00 42.22 H new ATOM 0 HA GLU A 17 5.993 -10.191 -20.859 1.00 52.10 H new ATOM 0 HB2 GLU A 17 6.235 -12.244 -18.625 1.00 32.53 H new ATOM 0 HB3 GLU A 17 4.876 -11.156 -18.825 1.00 32.53 H new ATOM 0 HG2 GLU A 17 4.629 -12.166 -21.190 1.00 12.42 H new ATOM 0 HG3 GLU A 17 5.738 -13.411 -20.651 1.00 12.42 H new ATOM 285 N TYR A 18 8.084 -9.982 -18.326 1.00 73.44 N ATOM 286 CA TYR A 18 8.642 -9.070 -17.335 1.00 62.34 C ATOM 287 C TYR A 18 9.015 -7.735 -17.973 1.00 32.12 C ATOM 288 O TYR A 18 8.881 -6.681 -17.353 1.00 13.21 O ATOM 289 CB TYR A 18 9.873 -9.693 -16.674 1.00 72.42 C ATOM 290 CG TYR A 18 11.080 -8.783 -16.661 1.00 14.40 C ATOM 291 CD1 TYR A 18 12.125 -8.970 -17.557 1.00 3.22 C ATOM 292 CD2 TYR A 18 11.175 -7.736 -15.753 1.00 11.25 C ATOM 293 CE1 TYR A 18 13.230 -8.141 -17.548 1.00 43.31 C ATOM 294 CE2 TYR A 18 12.275 -6.901 -15.738 1.00 3.14 C ATOM 295 CZ TYR A 18 13.300 -7.107 -16.637 1.00 64.50 C ATOM 296 OH TYR A 18 14.399 -6.279 -16.624 1.00 50.24 O ATOM 0 H TYR A 18 8.557 -10.884 -18.382 1.00 73.44 H new ATOM 0 HA TYR A 18 7.882 -8.890 -16.575 1.00 62.34 H new ATOM 0 HB2 TYR A 18 9.625 -9.967 -15.649 1.00 72.42 H new ATOM 0 HB3 TYR A 18 10.129 -10.614 -17.197 1.00 72.42 H new ATOM 0 HD1 TYR A 18 12.073 -9.777 -18.273 1.00 3.22 H new ATOM 0 HD2 TYR A 18 10.375 -7.572 -15.047 1.00 11.25 H new ATOM 0 HE1 TYR A 18 14.035 -8.301 -18.250 1.00 43.31 H new ATOM 0 HE2 TYR A 18 12.332 -6.091 -15.026 1.00 3.14 H new ATOM 0 HH TYR A 18 14.106 -5.348 -16.530 1.00 50.24 H new ATOM 306 N GLU A 19 9.483 -7.790 -19.216 1.00 31.41 N ATOM 307 CA GLU A 19 9.875 -6.586 -19.938 1.00 2.21 C ATOM 308 C GLU A 19 8.730 -5.578 -19.978 1.00 10.05 C ATOM 309 O GLU A 19 8.951 -4.368 -19.917 1.00 14.11 O ATOM 310 CB GLU A 19 10.310 -6.937 -21.362 1.00 55.14 C ATOM 311 CG GLU A 19 11.596 -6.253 -21.792 1.00 65.14 C ATOM 312 CD GLU A 19 12.676 -7.240 -22.192 1.00 23.04 C ATOM 313 OE1 GLU A 19 12.700 -7.647 -23.372 1.00 42.32 O ATOM 314 OE2 GLU A 19 13.497 -7.606 -21.324 1.00 53.33 O ATOM 0 H GLU A 19 9.600 -8.655 -19.743 1.00 31.41 H new ATOM 0 HA GLU A 19 10.715 -6.135 -19.410 1.00 2.21 H new ATOM 0 HB2 GLU A 19 10.440 -8.017 -21.437 1.00 55.14 H new ATOM 0 HB3 GLU A 19 9.514 -6.663 -22.054 1.00 55.14 H new ATOM 0 HG2 GLU A 19 11.387 -5.589 -22.631 1.00 65.14 H new ATOM 0 HG3 GLU A 19 11.962 -5.630 -20.976 1.00 65.14 H new ATOM 321 N HIS A 20 7.506 -6.086 -20.080 1.00 52.23 N ATOM 322 CA HIS A 20 6.325 -5.231 -20.128 1.00 40.21 C ATOM 323 C HIS A 20 5.822 -4.920 -18.722 1.00 20.03 C ATOM 324 O HIS A 20 5.195 -3.886 -18.490 1.00 42.23 O ATOM 325 CB HIS A 20 5.217 -5.900 -20.942 1.00 64.32 C ATOM 326 CG HIS A 20 5.273 -5.582 -22.405 1.00 10.04 C ATOM 327 ND1 HIS A 20 4.976 -4.336 -22.915 1.00 71.15 N ATOM 328 CD2 HIS A 20 5.596 -6.356 -23.467 1.00 55.44 C ATOM 329 CE1 HIS A 20 5.112 -4.358 -24.229 1.00 54.44 C ATOM 330 NE2 HIS A 20 5.487 -5.572 -24.590 1.00 4.44 N ATOM 0 H HIS A 20 7.306 -7.085 -20.131 1.00 52.23 H new ATOM 0 HA HIS A 20 6.605 -4.294 -20.610 1.00 40.21 H new ATOM 0 HB2 HIS A 20 5.283 -6.980 -20.811 1.00 64.32 H new ATOM 0 HB3 HIS A 20 4.250 -5.589 -20.548 1.00 64.32 H new ATOM 0 HD2 HIS A 20 5.885 -7.396 -23.437 1.00 55.44 H new ATOM 0 HE1 HIS A 20 4.945 -3.525 -24.895 1.00 54.44 H new ATOM 0 HE2 HIS A 20 5.666 -5.878 -25.546 1.00 4.44 H new ATOM 338 N TYR A 21 6.100 -5.822 -17.787 1.00 10.44 N ATOM 339 CA TYR A 21 5.673 -5.645 -16.404 1.00 31.13 C ATOM 340 C TYR A 21 6.097 -4.279 -15.873 1.00 33.12 C ATOM 341 O TYR A 21 5.388 -3.662 -15.078 1.00 11.50 O ATOM 342 CB TYR A 21 6.257 -6.751 -15.523 1.00 13.34 C ATOM 343 CG TYR A 21 6.628 -6.285 -14.133 1.00 14.02 C ATOM 344 CD1 TYR A 21 5.724 -6.383 -13.082 1.00 13.11 C ATOM 345 CD2 TYR A 21 7.881 -5.746 -13.870 1.00 60.15 C ATOM 346 CE1 TYR A 21 6.058 -5.958 -11.810 1.00 72.15 C ATOM 347 CE2 TYR A 21 8.224 -5.320 -12.602 1.00 62.10 C ATOM 348 CZ TYR A 21 7.309 -5.428 -11.575 1.00 42.15 C ATOM 349 OH TYR A 21 7.647 -5.003 -10.311 1.00 32.32 O ATOM 0 H TYR A 21 6.619 -6.683 -17.962 1.00 10.44 H new ATOM 0 HA TYR A 21 4.585 -5.703 -16.376 1.00 31.13 H new ATOM 0 HB2 TYR A 21 5.533 -7.562 -15.444 1.00 13.34 H new ATOM 0 HB3 TYR A 21 7.143 -7.161 -16.008 1.00 13.34 H new ATOM 0 HD1 TYR A 21 4.744 -6.798 -13.262 1.00 13.11 H new ATOM 0 HD2 TYR A 21 8.600 -5.659 -14.671 1.00 60.15 H new ATOM 0 HE1 TYR A 21 5.343 -6.041 -11.005 1.00 72.15 H new ATOM 0 HE2 TYR A 21 9.203 -4.905 -12.415 1.00 62.10 H new ATOM 0 HH TYR A 21 7.308 -4.094 -10.170 1.00 32.32 H new ATOM 359 N VAL A 22 7.259 -3.813 -16.319 1.00 13.40 N ATOM 360 CA VAL A 22 7.778 -2.519 -15.891 1.00 62.04 C ATOM 361 C VAL A 22 7.226 -1.392 -16.757 1.00 11.13 C ATOM 362 O VAL A 22 7.204 -0.232 -16.345 1.00 42.42 O ATOM 363 CB VAL A 22 9.317 -2.486 -15.946 1.00 21.41 C ATOM 364 CG1 VAL A 22 9.829 -1.069 -15.738 1.00 70.20 C ATOM 365 CG2 VAL A 22 9.907 -3.432 -14.911 1.00 34.24 C ATOM 0 H VAL A 22 7.859 -4.312 -16.976 1.00 13.40 H new ATOM 0 HA VAL A 22 7.455 -2.373 -14.860 1.00 62.04 H new ATOM 0 HB VAL A 22 9.635 -2.820 -16.934 1.00 21.41 H new ATOM 0 HG11 VAL A 22 10.918 -1.066 -15.780 1.00 70.20 H new ATOM 0 HG12 VAL A 22 9.434 -0.421 -16.520 1.00 70.20 H new ATOM 0 HG13 VAL A 22 9.503 -0.703 -14.764 1.00 70.20 H new ATOM 0 HG21 VAL A 22 10.995 -3.396 -14.964 1.00 34.24 H new ATOM 0 HG22 VAL A 22 9.582 -3.131 -13.915 1.00 34.24 H new ATOM 0 HG23 VAL A 22 9.567 -4.448 -15.111 1.00 34.24 H new ATOM 375 N LYS A 23 6.779 -1.741 -17.958 1.00 41.54 N ATOM 376 CA LYS A 23 6.224 -0.759 -18.883 1.00 62.43 C ATOM 377 C LYS A 23 4.926 -0.172 -18.339 1.00 73.41 C ATOM 378 O LYS A 23 4.682 1.030 -18.449 1.00 24.15 O ATOM 379 CB LYS A 23 5.973 -1.401 -20.250 1.00 30.13 C ATOM 380 CG LYS A 23 7.244 -1.825 -20.965 1.00 72.24 C ATOM 381 CD LYS A 23 7.927 -0.645 -21.636 1.00 14.22 C ATOM 382 CE LYS A 23 8.922 -1.102 -22.691 1.00 23.44 C ATOM 383 NZ LYS A 23 8.622 -0.518 -24.027 1.00 44.11 N ATOM 0 H LYS A 23 6.790 -2.697 -18.314 1.00 41.54 H new ATOM 0 HA LYS A 23 6.948 0.048 -18.995 1.00 62.43 H new ATOM 0 HB2 LYS A 23 5.331 -2.272 -20.121 1.00 30.13 H new ATOM 0 HB3 LYS A 23 5.430 -0.696 -20.879 1.00 30.13 H new ATOM 0 HG2 LYS A 23 7.928 -2.285 -20.251 1.00 72.24 H new ATOM 0 HG3 LYS A 23 7.007 -2.582 -21.712 1.00 72.24 H new ATOM 0 HD2 LYS A 23 7.176 -0.003 -22.097 1.00 14.22 H new ATOM 0 HD3 LYS A 23 8.441 -0.046 -20.885 1.00 14.22 H new ATOM 0 HE2 LYS A 23 9.929 -0.816 -22.388 1.00 23.44 H new ATOM 0 HE3 LYS A 23 8.906 -2.190 -22.758 1.00 23.44 H new ATOM 0 HZ1 LYS A 23 9.323 -0.854 -24.718 1.00 44.11 H new ATOM 0 HZ2 LYS A 23 7.671 -0.811 -24.328 1.00 44.11 H new ATOM 0 HZ3 LYS A 23 8.663 0.520 -23.969 1.00 44.11 H new ATOM 397 N HIS A 24 4.095 -1.028 -17.751 1.00 43.13 N ATOM 398 CA HIS A 24 2.822 -0.593 -17.188 1.00 2.10 C ATOM 399 C HIS A 24 3.039 0.201 -15.903 1.00 45.34 C ATOM 400 O HIS A 24 2.287 1.128 -15.599 1.00 61.12 O ATOM 401 CB HIS A 24 1.925 -1.799 -16.910 1.00 34.00 C ATOM 402 CG HIS A 24 0.914 -1.558 -15.832 1.00 12.44 C ATOM 403 ND1 HIS A 24 0.042 -0.489 -15.843 1.00 21.23 N ATOM 404 CD2 HIS A 24 0.637 -2.255 -14.705 1.00 23.00 C ATOM 405 CE1 HIS A 24 -0.726 -0.539 -14.769 1.00 4.13 C ATOM 406 NE2 HIS A 24 -0.385 -1.601 -14.062 1.00 21.41 N ATOM 0 H HIS A 24 4.281 -2.026 -17.652 1.00 43.13 H new ATOM 0 HA HIS A 24 2.333 0.054 -17.916 1.00 2.10 H new ATOM 0 HB2 HIS A 24 1.406 -2.075 -17.828 1.00 34.00 H new ATOM 0 HB3 HIS A 24 2.548 -2.648 -16.629 1.00 34.00 H new ATOM 0 HD2 HIS A 24 1.128 -3.158 -14.373 1.00 23.00 H new ATOM 0 HE1 HIS A 24 -1.501 0.168 -14.513 1.00 4.13 H new ATOM 0 HE2 HIS A 24 -0.812 -1.889 -13.181 1.00 21.41 H new ATOM 414 N LEU A 25 4.072 -0.168 -15.153 1.00 53.21 N ATOM 415 CA LEU A 25 4.388 0.510 -13.900 1.00 71.44 C ATOM 416 C LEU A 25 4.540 2.012 -14.117 1.00 31.21 C ATOM 417 O LEU A 25 3.940 2.816 -13.404 1.00 1.34 O ATOM 418 CB LEU A 25 5.672 -0.063 -13.298 1.00 43.12 C ATOM 419 CG LEU A 25 5.500 -1.266 -12.371 1.00 23.25 C ATOM 420 CD1 LEU A 25 4.223 -2.020 -12.705 1.00 55.11 C ATOM 421 CD2 LEU A 25 6.706 -2.189 -12.465 1.00 65.21 C ATOM 0 H LEU A 25 4.705 -0.932 -15.390 1.00 53.21 H new ATOM 0 HA LEU A 25 3.563 0.344 -13.207 1.00 71.44 H new ATOM 0 HB2 LEU A 25 6.335 -0.350 -14.114 1.00 43.12 H new ATOM 0 HB3 LEU A 25 6.174 0.729 -12.743 1.00 43.12 H new ATOM 0 HG LEU A 25 5.425 -0.902 -11.346 1.00 23.25 H new ATOM 0 HD11 LEU A 25 4.118 -2.873 -12.034 1.00 55.11 H new ATOM 0 HD12 LEU A 25 3.367 -1.356 -12.585 1.00 55.11 H new ATOM 0 HD13 LEU A 25 4.267 -2.372 -13.736 1.00 55.11 H new ATOM 0 HD21 LEU A 25 6.566 -3.040 -11.798 1.00 65.21 H new ATOM 0 HD22 LEU A 25 6.813 -2.545 -13.490 1.00 65.21 H new ATOM 0 HD23 LEU A 25 7.604 -1.644 -12.174 1.00 65.21 H new ATOM 433 N PHE A 26 5.344 2.383 -15.107 1.00 43.24 N ATOM 434 CA PHE A 26 5.574 3.789 -15.419 1.00 42.02 C ATOM 435 C PHE A 26 4.261 4.566 -15.429 1.00 72.21 C ATOM 436 O PHE A 26 4.220 5.741 -15.065 1.00 14.11 O ATOM 437 CB PHE A 26 6.271 3.925 -16.775 1.00 14.42 C ATOM 438 CG PHE A 26 7.601 3.231 -16.838 1.00 2.54 C ATOM 439 CD1 PHE A 26 7.832 2.229 -17.766 1.00 35.02 C ATOM 440 CD2 PHE A 26 8.622 3.581 -15.968 1.00 14.50 C ATOM 441 CE1 PHE A 26 9.055 1.589 -17.827 1.00 20.45 C ATOM 442 CE2 PHE A 26 9.847 2.945 -16.024 1.00 41.03 C ATOM 443 CZ PHE A 26 10.064 1.947 -16.954 1.00 33.42 C ATOM 0 H PHE A 26 5.847 1.730 -15.707 1.00 43.24 H new ATOM 0 HA PHE A 26 6.217 4.207 -14.644 1.00 42.02 H new ATOM 0 HB2 PHE A 26 5.621 3.519 -17.551 1.00 14.42 H new ATOM 0 HB3 PHE A 26 6.411 4.983 -16.998 1.00 14.42 H new ATOM 0 HD1 PHE A 26 7.046 1.944 -18.450 1.00 35.02 H new ATOM 0 HD2 PHE A 26 8.458 4.360 -15.238 1.00 14.50 H new ATOM 0 HE1 PHE A 26 9.222 0.810 -18.556 1.00 20.45 H new ATOM 0 HE2 PHE A 26 10.634 3.228 -15.341 1.00 41.03 H new ATOM 0 HZ PHE A 26 11.021 1.448 -16.999 1.00 33.42 H new ATOM 453 N ASP A 27 3.190 3.901 -15.849 1.00 64.41 N ATOM 454 CA ASP A 27 1.875 4.527 -15.907 1.00 12.14 C ATOM 455 C ASP A 27 1.549 5.229 -14.592 1.00 4.31 C ATOM 456 O ASP A 27 1.158 6.397 -14.581 1.00 71.30 O ATOM 457 CB ASP A 27 0.802 3.483 -16.220 1.00 63.25 C ATOM 458 CG ASP A 27 -0.460 4.102 -16.788 1.00 61.21 C ATOM 459 OD1 ASP A 27 -1.037 4.988 -16.124 1.00 32.13 O ATOM 460 OD2 ASP A 27 -0.870 3.701 -17.897 1.00 61.42 O ATOM 0 H ASP A 27 3.207 2.928 -16.154 1.00 64.41 H new ATOM 0 HA ASP A 27 1.890 5.272 -16.703 1.00 12.14 H new ATOM 0 HB2 ASP A 27 1.200 2.759 -16.931 1.00 63.25 H new ATOM 0 HB3 ASP A 27 0.557 2.935 -15.311 1.00 63.25 H new ATOM 465 N ILE A 28 1.713 4.510 -13.487 1.00 11.13 N ATOM 466 CA ILE A 28 1.436 5.064 -12.167 1.00 45.43 C ATOM 467 C ILE A 28 2.713 5.571 -11.506 1.00 3.45 C ATOM 468 O ILE A 28 2.678 6.484 -10.681 1.00 34.30 O ATOM 469 CB ILE A 28 0.773 4.023 -11.247 1.00 22.02 C ATOM 470 CG1 ILE A 28 1.808 3.005 -10.763 1.00 60.14 C ATOM 471 CG2 ILE A 28 -0.367 3.324 -11.973 1.00 4.03 C ATOM 472 CD1 ILE A 28 1.208 1.858 -9.980 1.00 53.51 C ATOM 0 H ILE A 28 2.036 3.543 -13.479 1.00 11.13 H new ATOM 0 HA ILE A 28 0.749 5.897 -12.312 1.00 45.43 H new ATOM 0 HB ILE A 28 0.363 4.537 -10.378 1.00 22.02 H new ATOM 0 HG12 ILE A 28 2.343 2.605 -11.625 1.00 60.14 H new ATOM 0 HG13 ILE A 28 2.543 3.515 -10.140 1.00 60.14 H new ATOM 0 HG21 ILE A 28 -0.826 2.591 -11.309 1.00 4.03 H new ATOM 0 HG22 ILE A 28 -1.113 4.060 -12.272 1.00 4.03 H new ATOM 0 HG23 ILE A 28 0.020 2.820 -12.858 1.00 4.03 H new ATOM 0 HD11 ILE A 28 2.000 1.176 -9.669 1.00 53.51 H new ATOM 0 HD12 ILE A 28 0.697 2.247 -9.099 1.00 53.51 H new ATOM 0 HD13 ILE A 28 0.494 1.323 -10.607 1.00 53.51 H new ATOM 484 N GLY A 29 3.842 4.974 -11.875 1.00 24.24 N ATOM 485 CA GLY A 29 5.116 5.379 -11.308 1.00 54.34 C ATOM 486 C GLY A 29 5.550 4.489 -10.161 1.00 71.33 C ATOM 487 O GLY A 29 6.253 4.933 -9.254 1.00 52.34 O ATOM 0 H GLY A 29 3.898 4.217 -12.556 1.00 24.24 H new ATOM 0 HA2 GLY A 29 5.879 5.361 -12.086 1.00 54.34 H new ATOM 0 HA3 GLY A 29 5.043 6.408 -10.957 1.00 54.34 H new ATOM 491 N GLU A 30 5.129 3.228 -10.200 1.00 41.34 N ATOM 492 CA GLU A 30 5.478 2.274 -9.154 1.00 14.51 C ATOM 493 C GLU A 30 6.977 1.989 -9.156 1.00 34.44 C ATOM 494 O GLU A 30 7.680 2.301 -8.194 1.00 35.31 O ATOM 495 CB GLU A 30 4.699 0.971 -9.341 1.00 75.11 C ATOM 496 CG GLU A 30 4.084 0.439 -8.057 1.00 51.52 C ATOM 497 CD GLU A 30 3.403 1.523 -7.244 1.00 54.23 C ATOM 498 OE1 GLU A 30 2.957 2.523 -7.846 1.00 34.04 O ATOM 499 OE2 GLU A 30 3.315 1.372 -6.008 1.00 5.20 O ATOM 0 H GLU A 30 4.546 2.844 -10.944 1.00 41.34 H new ATOM 0 HA GLU A 30 5.211 2.713 -8.193 1.00 14.51 H new ATOM 0 HB2 GLU A 30 3.908 1.133 -10.073 1.00 75.11 H new ATOM 0 HB3 GLU A 30 5.366 0.215 -9.755 1.00 75.11 H new ATOM 0 HG2 GLU A 30 3.359 -0.337 -8.300 1.00 51.52 H new ATOM 0 HG3 GLU A 30 4.861 -0.029 -7.453 1.00 51.52 H new ATOM 506 N ILE A 31 7.458 1.393 -10.241 1.00 41.13 N ATOM 507 CA ILE A 31 8.873 1.066 -10.369 1.00 33.44 C ATOM 508 C ILE A 31 9.543 1.928 -11.432 1.00 42.24 C ATOM 509 O ILE A 31 8.958 2.212 -12.478 1.00 54.00 O ATOM 510 CB ILE A 31 9.077 -0.419 -10.724 1.00 21.02 C ATOM 511 CG1 ILE A 31 8.450 -1.313 -9.652 1.00 72.34 C ATOM 512 CG2 ILE A 31 10.559 -0.728 -10.878 1.00 11.50 C ATOM 513 CD1 ILE A 31 8.990 -1.061 -8.262 1.00 43.13 C ATOM 0 H ILE A 31 6.889 1.126 -11.045 1.00 41.13 H new ATOM 0 HA ILE A 31 9.332 1.267 -9.401 1.00 33.44 H new ATOM 0 HB ILE A 31 8.583 -0.621 -11.674 1.00 21.02 H new ATOM 0 HG12 ILE A 31 7.371 -1.158 -9.647 1.00 72.34 H new ATOM 0 HG13 ILE A 31 8.621 -2.357 -9.916 1.00 72.34 H new ATOM 0 HG21 ILE A 31 10.687 -1.781 -11.129 1.00 11.50 H new ATOM 0 HG22 ILE A 31 10.978 -0.112 -11.673 1.00 11.50 H new ATOM 0 HG23 ILE A 31 11.075 -0.513 -9.942 1.00 11.50 H new ATOM 0 HD11 ILE A 31 8.500 -1.730 -7.555 1.00 43.13 H new ATOM 0 HD12 ILE A 31 10.064 -1.244 -8.250 1.00 43.13 H new ATOM 0 HD13 ILE A 31 8.795 -0.027 -7.978 1.00 43.13 H new ATOM 525 N THR A 32 10.777 2.342 -11.160 1.00 11.11 N ATOM 526 CA THR A 32 11.528 3.172 -12.093 1.00 63.32 C ATOM 527 C THR A 32 12.405 2.319 -13.003 1.00 43.43 C ATOM 528 O THR A 32 12.591 1.126 -12.764 1.00 43.12 O ATOM 529 CB THR A 32 12.415 4.190 -11.352 1.00 32.15 C ATOM 530 OG1 THR A 32 13.469 3.510 -10.661 1.00 0.11 O ATOM 531 CG2 THR A 32 11.594 5.002 -10.361 1.00 71.12 C ATOM 0 H THR A 32 11.277 2.116 -10.300 1.00 11.11 H new ATOM 0 HA THR A 32 10.797 3.710 -12.696 1.00 63.32 H new ATOM 0 HB THR A 32 12.843 4.870 -12.089 1.00 32.15 H new ATOM 0 HG1 THR A 32 13.826 4.090 -9.957 1.00 0.11 H new ATOM 0 HG21 THR A 32 12.241 5.714 -9.850 1.00 71.12 H new ATOM 0 HG22 THR A 32 10.810 5.541 -10.893 1.00 71.12 H new ATOM 0 HG23 THR A 32 11.141 4.333 -9.629 1.00 71.12 H new ATOM 539 N LYS A 33 12.944 2.939 -14.048 1.00 55.12 N ATOM 540 CA LYS A 33 13.804 2.238 -14.994 1.00 55.43 C ATOM 541 C LYS A 33 14.995 1.606 -14.282 1.00 10.42 C ATOM 542 O LYS A 33 15.512 0.576 -14.713 1.00 50.50 O ATOM 543 CB LYS A 33 14.296 3.201 -16.078 1.00 35.04 C ATOM 544 CG LYS A 33 13.249 3.517 -17.132 1.00 34.32 C ATOM 545 CD LYS A 33 12.447 4.755 -16.768 1.00 34.01 C ATOM 546 CE LYS A 33 13.327 5.994 -16.718 1.00 51.40 C ATOM 547 NZ LYS A 33 12.766 7.106 -17.535 1.00 1.22 N ATOM 0 H LYS A 33 12.800 3.926 -14.261 1.00 55.12 H new ATOM 0 HA LYS A 33 13.219 1.445 -15.459 1.00 55.43 H new ATOM 0 HB2 LYS A 33 14.618 4.130 -15.608 1.00 35.04 H new ATOM 0 HB3 LYS A 33 15.171 2.770 -16.565 1.00 35.04 H new ATOM 0 HG2 LYS A 33 13.736 3.668 -18.096 1.00 34.32 H new ATOM 0 HG3 LYS A 33 12.576 2.667 -17.244 1.00 34.32 H new ATOM 0 HD2 LYS A 33 11.651 4.902 -17.498 1.00 34.01 H new ATOM 0 HD3 LYS A 33 11.968 4.608 -15.800 1.00 34.01 H new ATOM 0 HE2 LYS A 33 13.435 6.322 -15.684 1.00 51.40 H new ATOM 0 HE3 LYS A 33 14.325 5.746 -17.079 1.00 51.40 H new ATOM 0 HZ1 LYS A 33 13.395 7.932 -17.475 1.00 1.22 H new ATOM 0 HZ2 LYS A 33 12.687 6.803 -18.527 1.00 1.22 H new ATOM 0 HZ3 LYS A 33 11.824 7.361 -17.175 1.00 1.22 H new ATOM 561 N GLU A 34 15.424 2.230 -13.189 1.00 20.22 N ATOM 562 CA GLU A 34 16.554 1.727 -12.417 1.00 62.51 C ATOM 563 C GLU A 34 16.408 0.231 -12.151 1.00 2.15 C ATOM 564 O GLU A 34 17.394 -0.507 -12.130 1.00 4.31 O ATOM 565 CB GLU A 34 16.673 2.483 -11.092 1.00 71.32 C ATOM 566 CG GLU A 34 16.739 3.992 -11.256 1.00 73.24 C ATOM 567 CD GLU A 34 17.704 4.643 -10.285 1.00 61.21 C ATOM 568 OE1 GLU A 34 18.797 5.058 -10.724 1.00 61.24 O ATOM 569 OE2 GLU A 34 17.367 4.737 -9.086 1.00 43.04 O ATOM 0 H GLU A 34 15.006 3.084 -12.819 1.00 20.22 H new ATOM 0 HA GLU A 34 17.460 1.888 -13.001 1.00 62.51 H new ATOM 0 HB2 GLU A 34 15.820 2.231 -10.462 1.00 71.32 H new ATOM 0 HB3 GLU A 34 17.567 2.143 -10.569 1.00 71.32 H new ATOM 0 HG2 GLU A 34 17.040 4.230 -12.276 1.00 73.24 H new ATOM 0 HG3 GLU A 34 15.744 4.413 -11.111 1.00 73.24 H new ATOM 576 N LEU A 35 15.172 -0.209 -11.946 1.00 73.34 N ATOM 577 CA LEU A 35 14.895 -1.617 -11.680 1.00 51.33 C ATOM 578 C LEU A 35 14.849 -2.417 -12.978 1.00 23.43 C ATOM 579 O LEU A 35 15.466 -3.477 -13.087 1.00 64.21 O ATOM 580 CB LEU A 35 13.570 -1.763 -10.930 1.00 71.32 C ATOM 581 CG LEU A 35 13.646 -2.432 -9.557 1.00 42.12 C ATOM 582 CD1 LEU A 35 14.440 -1.571 -8.588 1.00 5.45 C ATOM 583 CD2 LEU A 35 12.249 -2.699 -9.015 1.00 44.44 C ATOM 0 H LEU A 35 14.345 0.388 -11.959 1.00 73.34 H new ATOM 0 HA LEU A 35 15.701 -2.010 -11.061 1.00 51.33 H new ATOM 0 HB2 LEU A 35 13.135 -0.771 -10.805 1.00 71.32 H new ATOM 0 HB3 LEU A 35 12.884 -2.336 -11.554 1.00 71.32 H new ATOM 0 HG LEU A 35 14.159 -3.387 -9.667 1.00 42.12 H new ATOM 0 HD11 LEU A 35 14.484 -2.063 -7.616 1.00 5.45 H new ATOM 0 HD12 LEU A 35 15.451 -1.431 -8.970 1.00 5.45 H new ATOM 0 HD13 LEU A 35 13.955 -0.601 -8.482 1.00 5.45 H new ATOM 0 HD21 LEU A 35 12.323 -3.175 -8.037 1.00 44.44 H new ATOM 0 HD22 LEU A 35 11.709 -1.757 -8.920 1.00 44.44 H new ATOM 0 HD23 LEU A 35 11.713 -3.356 -9.699 1.00 44.44 H new ATOM 595 N TYR A 36 14.116 -1.903 -13.959 1.00 4.22 N ATOM 596 CA TYR A 36 13.990 -2.570 -15.249 1.00 41.22 C ATOM 597 C TYR A 36 15.362 -2.907 -15.825 1.00 1.40 C ATOM 598 O TYR A 36 15.553 -3.965 -16.425 1.00 52.33 O ATOM 599 CB TYR A 36 13.216 -1.687 -16.230 1.00 31.15 C ATOM 600 CG TYR A 36 13.734 -1.759 -17.648 1.00 43.31 C ATOM 601 CD1 TYR A 36 13.624 -2.928 -18.391 1.00 31.04 C ATOM 602 CD2 TYR A 36 14.335 -0.658 -18.246 1.00 3.24 C ATOM 603 CE1 TYR A 36 14.097 -2.998 -19.687 1.00 33.52 C ATOM 604 CE2 TYR A 36 14.810 -0.719 -19.542 1.00 14.44 C ATOM 605 CZ TYR A 36 14.688 -1.891 -20.258 1.00 22.11 C ATOM 606 OH TYR A 36 15.161 -1.956 -21.549 1.00 33.13 O ATOM 0 H TYR A 36 13.600 -1.026 -13.885 1.00 4.22 H new ATOM 0 HA TYR A 36 13.442 -3.500 -15.096 1.00 41.22 H new ATOM 0 HB2 TYR A 36 12.166 -1.981 -16.220 1.00 31.15 H new ATOM 0 HB3 TYR A 36 13.260 -0.653 -15.888 1.00 31.15 H new ATOM 0 HD1 TYR A 36 13.161 -3.797 -17.948 1.00 31.04 H new ATOM 0 HD2 TYR A 36 14.433 0.261 -17.688 1.00 3.24 H new ATOM 0 HE1 TYR A 36 14.004 -3.915 -20.250 1.00 33.52 H new ATOM 0 HE2 TYR A 36 15.274 0.146 -19.992 1.00 14.44 H new ATOM 0 HH TYR A 36 15.547 -1.091 -21.800 1.00 33.13 H new ATOM 616 N ILE A 37 16.314 -1.999 -15.637 1.00 23.22 N ATOM 617 CA ILE A 37 17.669 -2.200 -16.135 1.00 43.22 C ATOM 618 C ILE A 37 18.451 -3.151 -15.235 1.00 40.32 C ATOM 619 O ILE A 37 19.002 -4.148 -15.700 1.00 52.00 O ATOM 620 CB ILE A 37 18.433 -0.867 -16.241 1.00 42.32 C ATOM 621 CG1 ILE A 37 17.894 -0.036 -17.407 1.00 54.22 C ATOM 622 CG2 ILE A 37 19.923 -1.122 -16.411 1.00 24.33 C ATOM 623 CD1 ILE A 37 17.201 1.237 -16.973 1.00 31.23 C ATOM 0 H ILE A 37 16.172 -1.118 -15.144 1.00 23.22 H new ATOM 0 HA ILE A 37 17.578 -2.638 -17.129 1.00 43.22 H new ATOM 0 HB ILE A 37 18.283 -0.306 -15.319 1.00 42.32 H new ATOM 0 HG12 ILE A 37 18.719 0.218 -18.073 1.00 54.22 H new ATOM 0 HG13 ILE A 37 17.195 -0.643 -17.982 1.00 54.22 H new ATOM 0 HG21 ILE A 37 20.449 -0.170 -16.484 1.00 24.33 H new ATOM 0 HG22 ILE A 37 20.297 -1.678 -15.552 1.00 24.33 H new ATOM 0 HG23 ILE A 37 20.092 -1.701 -17.319 1.00 24.33 H new ATOM 0 HD11 ILE A 37 16.845 1.775 -17.851 1.00 31.23 H new ATOM 0 HD12 ILE A 37 16.355 0.990 -16.331 1.00 31.23 H new ATOM 0 HD13 ILE A 37 17.903 1.864 -16.423 1.00 31.23 H new ATOM 635 N GLU A 38 18.493 -2.835 -13.945 1.00 10.04 N ATOM 636 CA GLU A 38 19.207 -3.663 -12.979 1.00 53.42 C ATOM 637 C GLU A 38 18.762 -5.119 -13.078 1.00 23.24 C ATOM 638 O GLU A 38 19.575 -6.013 -13.316 1.00 60.52 O ATOM 639 CB GLU A 38 18.976 -3.142 -11.559 1.00 20.41 C ATOM 640 CG GLU A 38 20.050 -2.179 -11.081 1.00 60.44 C ATOM 641 CD GLU A 38 21.064 -2.842 -10.169 1.00 71.01 C ATOM 642 OE1 GLU A 38 21.771 -3.759 -10.636 1.00 60.53 O ATOM 643 OE2 GLU A 38 21.150 -2.444 -8.989 1.00 3.12 O ATOM 0 H GLU A 38 18.042 -2.013 -13.544 1.00 10.04 H new ATOM 0 HA GLU A 38 20.271 -3.610 -13.209 1.00 53.42 H new ATOM 0 HB2 GLU A 38 18.008 -2.643 -11.517 1.00 20.41 H new ATOM 0 HB3 GLU A 38 18.928 -3.988 -10.874 1.00 20.41 H new ATOM 0 HG2 GLU A 38 20.565 -1.757 -11.944 1.00 60.44 H new ATOM 0 HG3 GLU A 38 19.580 -1.349 -10.553 1.00 60.44 H new ATOM 650 N LEU A 39 17.467 -5.350 -12.892 1.00 24.13 N ATOM 651 CA LEU A 39 16.913 -6.698 -12.959 1.00 2.13 C ATOM 652 C LEU A 39 17.292 -7.378 -14.271 1.00 14.43 C ATOM 653 O LEU A 39 17.715 -8.533 -14.283 1.00 65.20 O ATOM 654 CB LEU A 39 15.391 -6.652 -12.815 1.00 70.41 C ATOM 655 CG LEU A 39 14.851 -6.653 -11.384 1.00 44.54 C ATOM 656 CD1 LEU A 39 15.036 -8.020 -10.744 1.00 41.34 C ATOM 657 CD2 LEU A 39 15.538 -5.577 -10.555 1.00 53.45 C ATOM 0 H LEU A 39 16.781 -4.622 -12.694 1.00 24.13 H new ATOM 0 HA LEU A 39 17.332 -7.278 -12.137 1.00 2.13 H new ATOM 0 HB2 LEU A 39 15.025 -5.757 -13.319 1.00 70.41 H new ATOM 0 HB3 LEU A 39 14.970 -7.509 -13.341 1.00 70.41 H new ATOM 0 HG LEU A 39 13.784 -6.432 -11.418 1.00 44.54 H new ATOM 0 HD11 LEU A 39 14.646 -8.001 -9.726 1.00 41.34 H new ATOM 0 HD12 LEU A 39 14.498 -8.769 -11.325 1.00 41.34 H new ATOM 0 HD13 LEU A 39 16.097 -8.271 -10.721 1.00 41.34 H new ATOM 0 HD21 LEU A 39 15.142 -5.592 -9.540 1.00 53.45 H new ATOM 0 HD22 LEU A 39 16.611 -5.768 -10.529 1.00 53.45 H new ATOM 0 HD23 LEU A 39 15.354 -4.600 -11.002 1.00 53.45 H new ATOM 669 N SER A 40 17.137 -6.652 -15.373 1.00 42.44 N ATOM 670 CA SER A 40 17.461 -7.185 -16.691 1.00 42.13 C ATOM 671 C SER A 40 18.902 -7.685 -16.736 1.00 10.30 C ATOM 672 O SER A 40 19.153 -8.890 -16.736 1.00 11.24 O ATOM 673 CB SER A 40 17.247 -6.116 -17.764 1.00 52.43 C ATOM 674 OG SER A 40 18.073 -6.351 -18.891 1.00 73.45 O ATOM 0 H SER A 40 16.789 -5.693 -15.380 1.00 42.44 H new ATOM 0 HA SER A 40 16.796 -8.026 -16.888 1.00 42.13 H new ATOM 0 HB2 SER A 40 16.201 -6.109 -18.071 1.00 52.43 H new ATOM 0 HB3 SER A 40 17.464 -5.132 -17.349 1.00 52.43 H new ATOM 0 HG SER A 40 17.916 -5.655 -19.563 1.00 73.45 H new ATOM 680 N SER A 41 19.845 -6.749 -16.775 1.00 23.14 N ATOM 681 CA SER A 41 21.262 -7.093 -16.824 1.00 35.15 C ATOM 682 C SER A 41 21.566 -7.972 -18.033 1.00 35.33 C ATOM 683 O SER A 41 22.230 -9.002 -17.914 1.00 50.11 O ATOM 684 CB SER A 41 21.678 -7.811 -15.539 1.00 22.53 C ATOM 685 OG SER A 41 21.933 -6.886 -14.497 1.00 5.34 O ATOM 0 H SER A 41 19.654 -5.747 -16.774 1.00 23.14 H new ATOM 0 HA SER A 41 21.833 -6.169 -16.916 1.00 35.15 H new ATOM 0 HB2 SER A 41 20.891 -8.500 -15.233 1.00 22.53 H new ATOM 0 HB3 SER A 41 22.570 -8.409 -15.725 1.00 22.53 H new ATOM 0 HG SER A 41 21.084 -6.596 -14.102 1.00 5.34 H new ATOM 691 N ASP A 42 21.074 -7.558 -19.195 1.00 62.54 N ATOM 692 CA ASP A 42 21.293 -8.307 -20.428 1.00 3.31 C ATOM 693 C ASP A 42 22.031 -7.455 -21.457 1.00 21.45 C ATOM 694 O ASP A 42 21.626 -6.331 -21.753 1.00 11.52 O ATOM 695 CB ASP A 42 19.959 -8.783 -21.004 1.00 61.14 C ATOM 696 CG ASP A 42 20.042 -10.186 -21.573 1.00 20.13 C ATOM 697 OD1 ASP A 42 19.168 -11.014 -21.240 1.00 71.01 O ATOM 698 OD2 ASP A 42 20.980 -10.456 -22.351 1.00 24.01 O ATOM 0 H ASP A 42 20.521 -6.709 -19.310 1.00 62.54 H new ATOM 0 HA ASP A 42 21.909 -9.175 -20.193 1.00 3.31 H new ATOM 0 HB2 ASP A 42 19.199 -8.755 -20.223 1.00 61.14 H new ATOM 0 HB3 ASP A 42 19.638 -8.095 -21.786 1.00 61.14 H new ATOM 703 N LEU A 43 23.116 -7.998 -21.997 1.00 62.42 N ATOM 704 CA LEU A 43 23.912 -7.289 -22.993 1.00 1.44 C ATOM 705 C LEU A 43 23.382 -7.547 -24.399 1.00 70.42 C ATOM 706 O LEU A 43 23.423 -6.669 -25.260 1.00 70.04 O ATOM 707 CB LEU A 43 25.378 -7.716 -22.901 1.00 41.31 C ATOM 708 CG LEU A 43 26.083 -7.416 -21.578 1.00 44.50 C ATOM 709 CD1 LEU A 43 27.446 -8.090 -21.534 1.00 52.24 C ATOM 710 CD2 LEU A 43 26.223 -5.914 -21.377 1.00 10.42 C ATOM 0 H LEU A 43 23.465 -8.927 -21.762 1.00 62.42 H new ATOM 0 HA LEU A 43 23.838 -6.221 -22.788 1.00 1.44 H new ATOM 0 HB2 LEU A 43 25.435 -8.789 -23.085 1.00 41.31 H new ATOM 0 HB3 LEU A 43 25.930 -7.225 -23.703 1.00 41.31 H new ATOM 0 HG LEU A 43 25.476 -7.817 -20.766 1.00 44.50 H new ATOM 0 HD11 LEU A 43 27.933 -7.865 -20.585 1.00 52.24 H new ATOM 0 HD12 LEU A 43 27.322 -9.169 -21.631 1.00 52.24 H new ATOM 0 HD13 LEU A 43 28.061 -7.720 -22.354 1.00 52.24 H new ATOM 0 HD21 LEU A 43 26.727 -5.719 -20.430 1.00 10.42 H new ATOM 0 HD22 LEU A 43 26.808 -5.491 -22.193 1.00 10.42 H new ATOM 0 HD23 LEU A 43 25.234 -5.455 -21.363 1.00 10.42 H new TER 722 LEU A 43