USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 429 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 25 TYR OH : rot 81:sc= -6! USER MOD Set 1.2: A 49 LYS NZ :NH3+ -171:sc=-0.00977 (180deg=-0.124) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.192 USER MOD Single : A 3 GLN : amide:sc= -3.93 K(o=-3.9,f=-0.39) USER MOD Single : A 7 TYR OH : rot 42:sc= -2.23! USER MOD Single : A 16 LYS NZ :NH3+ -150:sc= -1.56 (180deg=-3.32!) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc=-0.00515 (180deg=-0.168) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= -1.2 (180deg=-1.63) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.127 USER MOD Single : A 39 LYS NZ :NH3+ -171:sc= -0.0294 (180deg=-0.202) USER MOD Single : A 42 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-0.55) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.349 9.927 9.154 1.00 8.06 N ATOM 2 CA GLY A 1 -22.616 11.180 9.486 1.00 7.57 C ATOM 3 C GLY A 1 -21.111 10.995 9.470 1.00 6.85 C ATOM 4 O GLY A 1 -20.416 11.442 10.383 1.00 7.15 O ATOM 0 H1 GLY A 1 -24.373 10.107 9.179 1.00 8.06 H new ATOM 0 H2 GLY A 1 -23.076 9.607 8.203 1.00 8.06 H new ATOM 0 H3 GLY A 1 -23.110 9.191 9.849 1.00 8.06 H new ATOM 0 HA2 GLY A 1 -22.891 11.957 8.773 1.00 7.57 H new ATOM 0 HA3 GLY A 1 -22.925 11.528 10.472 1.00 7.57 H new ATOM 10 N SER A 2 -20.607 10.333 8.434 1.00 6.18 N ATOM 11 CA SER A 2 -19.174 10.093 8.306 1.00 5.72 C ATOM 12 C SER A 2 -18.855 9.354 7.010 1.00 4.72 C ATOM 13 O SER A 2 -18.039 9.809 6.208 1.00 4.80 O ATOM 14 CB SER A 2 -18.666 9.285 9.501 1.00 6.23 C ATOM 15 OG SER A 2 -19.326 8.033 9.589 1.00 6.61 O ATOM 0 H SER A 2 -21.169 9.954 7.672 1.00 6.18 H new ATOM 0 HA SER A 2 -18.671 11.060 8.284 1.00 5.72 H new ATOM 0 HB2 SER A 2 -17.592 9.127 9.407 1.00 6.23 H new ATOM 0 HB3 SER A 2 -18.826 9.849 10.420 1.00 6.23 H new ATOM 0 HG SER A 2 -18.982 7.535 10.360 1.00 6.61 H new ATOM 21 N GLN A 3 -19.508 8.214 6.807 1.00 4.14 N ATOM 22 CA GLN A 3 -19.299 7.412 5.607 1.00 3.35 C ATOM 23 C GLN A 3 -19.964 8.071 4.403 1.00 2.59 C ATOM 24 O GLN A 3 -21.135 8.443 4.466 1.00 2.90 O ATOM 25 CB GLN A 3 -19.883 6.010 5.806 1.00 3.86 C ATOM 26 CG GLN A 3 -19.419 5.325 7.084 1.00 4.58 C ATOM 27 CD GLN A 3 -17.929 4.999 7.120 1.00 5.22 C ATOM 28 OE1 GLN A 3 -17.414 4.577 8.155 1.00 5.66 O ATOM 29 NE2 GLN A 3 -17.222 5.165 6.002 1.00 5.68 N ATOM 0 H GLN A 3 -20.188 7.824 7.460 1.00 4.14 H new ATOM 0 HA GLN A 3 -18.227 7.338 5.425 1.00 3.35 H new ATOM 0 HB2 GLN A 3 -20.971 6.078 5.816 1.00 3.86 H new ATOM 0 HB3 GLN A 3 -19.610 5.389 4.953 1.00 3.86 H new ATOM 0 HG2 GLN A 3 -19.659 5.966 7.933 1.00 4.58 H new ATOM 0 HG3 GLN A 3 -19.984 4.401 7.212 1.00 4.58 H new ATOM 0 HE21 GLN A 3 -17.676 5.517 5.159 1.00 5.68 H new ATOM 0 HE22 GLN A 3 -16.227 4.940 5.990 1.00 5.68 H new ATOM 38 N VAL A 4 -19.230 8.206 3.299 1.00 1.80 N ATOM 39 CA VAL A 4 -19.800 8.810 2.107 1.00 1.52 C ATOM 40 C VAL A 4 -20.537 7.766 1.258 1.00 1.35 C ATOM 41 O VAL A 4 -21.729 7.521 1.451 1.00 1.75 O ATOM 42 CB VAL A 4 -18.731 9.538 1.257 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.350 10.112 -0.008 1.00 2.08 C ATOM 44 CG2 VAL A 4 -18.070 10.638 2.075 1.00 1.97 C ATOM 0 H VAL A 4 -18.258 7.910 3.210 1.00 1.80 H new ATOM 0 HA VAL A 4 -20.519 9.557 2.444 1.00 1.52 H new ATOM 0 HB VAL A 4 -17.970 8.815 0.964 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -18.582 10.620 -0.591 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -19.781 9.305 -0.600 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.131 10.823 0.260 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.320 11.143 1.467 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.824 11.358 2.393 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.592 10.202 2.952 1.00 1.97 H new ATOM 54 N PHE A 5 -19.816 7.164 0.312 1.00 1.32 N ATOM 55 CA PHE A 5 -20.385 6.171 -0.565 1.00 1.88 C ATOM 56 C PHE A 5 -20.894 5.012 0.266 1.00 1.68 C ATOM 57 O PHE A 5 -20.333 4.712 1.321 1.00 1.78 O ATOM 58 CB PHE A 5 -19.344 5.683 -1.569 1.00 2.50 C ATOM 59 CG PHE A 5 -19.939 4.976 -2.754 1.00 2.99 C ATOM 60 CD1 PHE A 5 -20.974 5.549 -3.476 1.00 3.34 C ATOM 61 CD2 PHE A 5 -19.465 3.733 -3.140 1.00 3.37 C ATOM 62 CE1 PHE A 5 -21.522 4.895 -4.562 1.00 4.01 C ATOM 63 CE2 PHE A 5 -20.008 3.074 -4.227 1.00 3.96 C ATOM 64 CZ PHE A 5 -21.045 3.680 -4.950 1.00 4.27 C ATOM 0 H PHE A 5 -18.829 7.357 0.142 1.00 1.32 H new ATOM 0 HA PHE A 5 -21.211 6.613 -1.122 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -18.761 6.535 -1.919 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -18.652 5.009 -1.064 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -21.356 6.517 -3.186 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -18.661 3.273 -2.585 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -22.335 5.351 -5.108 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -19.637 2.102 -4.516 1.00 3.96 H new ATOM 0 HZ PHE A 5 -21.465 3.184 -5.813 1.00 4.27 H new ATOM 74 N GLU A 6 -21.926 4.331 -0.204 1.00 1.60 N ATOM 75 CA GLU A 6 -22.449 3.181 0.523 1.00 1.52 C ATOM 76 C GLU A 6 -21.294 2.252 0.899 1.00 1.24 C ATOM 77 O GLU A 6 -21.302 1.599 1.943 1.00 1.24 O ATOM 78 CB GLU A 6 -23.474 2.451 -0.331 1.00 1.66 C ATOM 79 CG GLU A 6 -22.863 1.695 -1.496 1.00 2.10 C ATOM 80 CD GLU A 6 -23.895 0.932 -2.304 1.00 2.44 C ATOM 81 OE1 GLU A 6 -24.575 0.058 -1.727 1.00 2.84 O ATOM 82 OE2 GLU A 6 -24.025 1.210 -3.515 1.00 2.75 O ATOM 0 H GLU A 6 -22.414 4.548 -1.073 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.942 3.516 1.436 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -24.026 1.751 0.297 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -24.195 3.172 -0.715 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -22.344 2.398 -2.148 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -22.115 0.998 -1.119 1.00 2.10 H new ATOM 89 N TYR A 7 -20.283 2.251 0.034 1.00 1.11 N ATOM 90 CA TYR A 7 -19.070 1.471 0.232 1.00 0.94 C ATOM 91 C TYR A 7 -19.296 -0.030 0.166 1.00 0.89 C ATOM 92 O TYR A 7 -18.762 -0.789 0.975 1.00 1.24 O ATOM 93 CB TYR A 7 -18.405 1.865 1.540 1.00 1.04 C ATOM 94 CG TYR A 7 -17.401 2.978 1.371 1.00 0.98 C ATOM 95 CD1 TYR A 7 -16.512 2.995 0.295 1.00 0.85 C ATOM 96 CD2 TYR A 7 -17.337 4.009 2.289 1.00 1.26 C ATOM 97 CE1 TYR A 7 -15.596 4.017 0.152 1.00 1.02 C ATOM 98 CE2 TYR A 7 -16.434 5.027 2.150 1.00 1.37 C ATOM 99 CZ TYR A 7 -15.563 5.034 1.082 1.00 1.27 C ATOM 100 OH TYR A 7 -14.658 6.059 0.941 1.00 1.49 O ATOM 0 H TYR A 7 -20.285 2.796 -0.828 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.406 1.706 -0.600 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -19.169 2.176 2.252 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.907 0.994 1.967 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.541 2.199 -0.434 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -18.012 4.011 3.132 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -14.910 4.020 -0.682 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -16.404 5.825 2.877 1.00 1.37 H new ATOM 0 HH TYR A 7 -14.616 6.332 0.001 1.00 1.49 H new ATOM 110 N ALA A 8 -20.044 -0.450 -0.835 1.00 0.77 N ATOM 111 CA ALA A 8 -20.302 -1.854 -1.072 1.00 0.72 C ATOM 112 C ALA A 8 -19.783 -2.157 -2.454 1.00 0.62 C ATOM 113 O ALA A 8 -20.519 -2.601 -3.336 1.00 0.69 O ATOM 114 CB ALA A 8 -21.783 -2.177 -0.945 1.00 0.89 C ATOM 0 H ALA A 8 -20.490 0.174 -1.507 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.801 -2.473 -0.328 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.941 -3.240 -1.129 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -22.125 -1.928 0.060 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.346 -1.595 -1.674 1.00 0.89 H new ATOM 120 N GLU A 9 -18.502 -1.881 -2.635 1.00 0.57 N ATOM 121 CA GLU A 9 -17.857 -2.083 -3.899 1.00 0.59 C ATOM 122 C GLU A 9 -17.454 -3.540 -4.006 1.00 0.51 C ATOM 123 O GLU A 9 -17.554 -4.163 -5.062 1.00 0.56 O ATOM 124 CB GLU A 9 -16.659 -1.146 -4.088 1.00 0.71 C ATOM 125 CG GLU A 9 -16.329 -0.226 -2.925 1.00 0.64 C ATOM 126 CD GLU A 9 -15.790 1.111 -3.382 1.00 0.75 C ATOM 127 OE1 GLU A 9 -15.730 1.340 -4.606 1.00 1.19 O ATOM 128 OE2 GLU A 9 -15.379 1.912 -2.516 1.00 1.28 O ATOM 0 H GLU A 9 -17.891 -1.512 -1.906 1.00 0.57 H new ATOM 0 HA GLU A 9 -18.554 -1.839 -4.701 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -15.780 -1.754 -4.302 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -16.843 -0.531 -4.969 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -17.225 -0.067 -2.325 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -15.595 -0.709 -2.280 1.00 0.64 H new ATOM 135 N VAL A 10 -17.046 -4.064 -2.860 1.00 0.43 N ATOM 136 CA VAL A 10 -16.664 -5.458 -2.702 1.00 0.42 C ATOM 137 C VAL A 10 -15.678 -5.930 -3.746 1.00 0.46 C ATOM 138 O VAL A 10 -15.817 -7.020 -4.294 1.00 0.53 O ATOM 139 CB VAL A 10 -17.910 -6.336 -2.713 1.00 0.52 C ATOM 140 CG1 VAL A 10 -18.542 -6.426 -4.098 1.00 0.94 C ATOM 141 CG2 VAL A 10 -17.612 -7.716 -2.148 1.00 1.06 C ATOM 0 H VAL A 10 -16.970 -3.522 -1.999 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.155 -5.542 -1.742 1.00 0.42 H new ATOM 0 HB VAL A 10 -18.644 -5.858 -2.064 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -19.426 -7.062 -4.054 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -18.829 -5.429 -4.433 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -17.824 -6.851 -4.799 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -18.519 -8.321 -2.168 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -16.841 -8.197 -2.750 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -17.262 -7.621 -1.120 1.00 1.06 H new ATOM 151 N ASP A 11 -14.689 -5.092 -3.996 1.00 0.45 N ATOM 152 CA ASP A 11 -13.623 -5.353 -4.983 1.00 0.53 C ATOM 153 C ASP A 11 -13.039 -4.036 -5.508 1.00 0.54 C ATOM 154 O ASP A 11 -11.935 -3.998 -6.049 1.00 0.68 O ATOM 155 CB ASP A 11 -14.128 -6.186 -6.179 1.00 0.64 C ATOM 156 CG ASP A 11 -13.061 -6.427 -7.231 1.00 1.20 C ATOM 157 OD1 ASP A 11 -11.874 -6.169 -6.940 1.00 1.94 O ATOM 158 OD2 ASP A 11 -13.410 -6.840 -8.358 1.00 1.69 O ATOM 0 H ASP A 11 -14.590 -4.195 -3.520 1.00 0.45 H new ATOM 0 HA ASP A 11 -12.852 -5.924 -4.465 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -14.495 -7.146 -5.816 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -14.974 -5.675 -6.639 1.00 0.64 H new ATOM 163 N GLU A 12 -13.827 -2.968 -5.410 1.00 0.49 N ATOM 164 CA GLU A 12 -13.435 -1.662 -5.952 1.00 0.54 C ATOM 165 C GLU A 12 -13.033 -0.657 -4.879 1.00 0.50 C ATOM 166 O GLU A 12 -13.620 0.399 -4.756 1.00 0.60 O ATOM 167 CB GLU A 12 -14.601 -1.126 -6.751 1.00 0.64 C ATOM 168 CG GLU A 12 -14.368 0.235 -7.369 1.00 1.27 C ATOM 169 CD GLU A 12 -15.422 0.595 -8.398 1.00 1.74 C ATOM 170 OE1 GLU A 12 -16.614 0.656 -8.033 1.00 2.23 O ATOM 171 OE2 GLU A 12 -15.055 0.819 -9.571 1.00 2.26 O ATOM 0 H GLU A 12 -14.743 -2.978 -4.960 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.551 -1.803 -6.574 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -14.837 -1.835 -7.544 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -15.475 -1.071 -6.102 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -14.359 0.990 -6.583 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -13.385 0.253 -7.839 1.00 1.27 H new ATOM 178 N ILE A 13 -12.022 -1.015 -4.133 1.00 0.42 N ATOM 179 CA ILE A 13 -11.460 -0.191 -3.042 1.00 0.38 C ATOM 180 C ILE A 13 -12.480 0.713 -2.324 1.00 0.39 C ATOM 181 O ILE A 13 -13.085 1.610 -2.901 1.00 0.52 O ATOM 182 CB ILE A 13 -10.276 0.660 -3.548 1.00 0.48 C ATOM 183 CG1 ILE A 13 -10.724 1.657 -4.622 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.187 -0.244 -4.100 1.00 0.95 C ATOM 185 CD1 ILE A 13 -11.158 2.997 -4.070 1.00 1.56 C ATOM 0 H ILE A 13 -11.539 -1.906 -4.253 1.00 0.42 H new ATOM 0 HA ILE A 13 -11.119 -0.911 -2.298 1.00 0.38 H new ATOM 0 HB ILE A 13 -9.884 1.228 -2.705 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -9.905 1.812 -5.324 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -11.549 1.222 -5.186 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.355 0.364 -4.455 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -8.838 -0.914 -3.315 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.586 -0.831 -4.927 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -11.460 3.648 -4.890 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -11.998 2.856 -3.390 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -10.328 3.454 -3.531 1.00 1.56 H new ATOM 197 N VAL A 14 -12.614 0.470 -1.028 1.00 0.33 N ATOM 198 CA VAL A 14 -13.499 1.212 -0.156 1.00 0.37 C ATOM 199 C VAL A 14 -12.691 2.195 0.675 1.00 0.37 C ATOM 200 O VAL A 14 -13.155 3.295 0.972 1.00 0.48 O ATOM 201 CB VAL A 14 -14.305 0.223 0.747 1.00 0.38 C ATOM 202 CG1 VAL A 14 -14.305 0.595 2.233 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.730 0.093 0.260 1.00 0.51 C ATOM 0 H VAL A 14 -12.097 -0.266 -0.547 1.00 0.33 H new ATOM 0 HA VAL A 14 -14.214 1.780 -0.751 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.788 -0.733 0.662 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.885 -0.139 2.792 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -13.280 0.608 2.605 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.750 1.582 2.361 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.272 -0.600 0.903 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -16.215 1.069 0.288 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.732 -0.284 -0.763 1.00 0.51 H new ATOM 213 N GLU A 15 -11.480 1.796 1.057 1.00 0.28 N ATOM 214 CA GLU A 15 -10.655 2.683 1.862 1.00 0.30 C ATOM 215 C GLU A 15 -9.287 2.916 1.226 1.00 0.31 C ATOM 216 O GLU A 15 -9.113 2.680 0.034 1.00 0.56 O ATOM 217 CB GLU A 15 -10.475 2.151 3.280 1.00 0.33 C ATOM 218 CG GLU A 15 -10.656 3.237 4.328 1.00 0.77 C ATOM 219 CD GLU A 15 -10.294 2.769 5.724 1.00 1.01 C ATOM 220 OE1 GLU A 15 -9.918 1.588 5.876 1.00 1.34 O ATOM 221 OE2 GLU A 15 -10.385 3.586 6.666 1.00 1.44 O ATOM 0 H GLU A 15 -11.061 0.894 0.830 1.00 0.28 H new ATOM 0 HA GLU A 15 -11.183 3.635 1.910 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -11.193 1.351 3.460 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.481 1.715 3.379 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -10.038 4.096 4.066 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -11.692 3.575 4.320 1.00 0.77 H new ATOM 228 N LYS A 16 -8.315 3.391 2.033 1.00 0.26 N ATOM 229 CA LYS A 16 -6.963 3.667 1.526 1.00 0.29 C ATOM 230 C LYS A 16 -6.076 4.395 2.547 1.00 0.47 C ATOM 231 O LYS A 16 -6.462 4.561 3.704 1.00 0.82 O ATOM 232 CB LYS A 16 -7.077 4.513 0.271 1.00 0.45 C ATOM 233 CG LYS A 16 -8.008 5.710 0.397 1.00 0.89 C ATOM 234 CD LYS A 16 -7.521 6.714 1.427 1.00 1.44 C ATOM 235 CE LYS A 16 -8.237 6.543 2.756 1.00 2.23 C ATOM 236 NZ LYS A 16 -9.641 7.036 2.700 1.00 3.04 N ATOM 0 H LYS A 16 -8.443 3.588 3.026 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.489 2.708 1.318 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -6.084 4.869 -0.003 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.426 3.882 -0.546 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -8.097 6.201 -0.572 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -9.005 5.365 0.672 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -6.447 6.595 1.573 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -7.681 7.726 1.054 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -8.233 5.490 3.037 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -7.694 7.082 3.532 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -9.926 7.380 3.639 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -9.709 7.813 2.012 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -10.270 6.260 2.410 1.00 3.04 H new ATOM 250 N ARG A 17 -4.878 4.846 2.110 1.00 0.44 N ATOM 251 CA ARG A 17 -3.967 5.572 2.983 1.00 0.63 C ATOM 252 C ARG A 17 -3.274 4.629 3.960 1.00 1.08 C ATOM 253 O ARG A 17 -3.919 3.795 4.594 1.00 1.89 O ATOM 254 CB ARG A 17 -4.723 6.667 3.743 1.00 1.24 C ATOM 255 CG ARG A 17 -3.819 7.711 4.366 1.00 2.28 C ATOM 256 CD ARG A 17 -3.242 7.246 5.693 1.00 3.13 C ATOM 257 NE ARG A 17 -2.447 8.291 6.334 1.00 3.73 N ATOM 258 CZ ARG A 17 -1.857 8.147 7.515 1.00 4.40 C ATOM 259 NH1 ARG A 17 -1.963 7.001 8.178 1.00 4.67 N ATOM 260 NH2 ARG A 17 -1.157 9.145 8.036 1.00 5.19 N ATOM 0 H ARG A 17 -4.533 4.714 1.159 1.00 0.44 H new ATOM 0 HA ARG A 17 -3.200 6.037 2.363 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -5.415 7.159 3.060 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -5.323 6.205 4.527 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -3.006 7.943 3.678 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -4.381 8.633 4.518 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -4.053 6.947 6.357 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -2.621 6.365 5.531 1.00 3.13 H new ATOM 0 HE ARG A 17 -2.339 9.181 5.847 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -2.498 6.229 7.780 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -1.509 6.893 9.085 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -1.071 10.026 7.530 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -0.705 9.032 8.943 1.00 5.19 H new ATOM 274 N GLY A 18 -1.957 4.766 4.078 1.00 1.31 N ATOM 275 CA GLY A 18 -1.213 3.918 4.978 1.00 2.00 C ATOM 276 C GLY A 18 0.138 4.480 5.408 1.00 2.22 C ATOM 277 O GLY A 18 0.297 5.675 5.653 1.00 2.45 O ATOM 0 H GLY A 18 -1.397 5.448 3.566 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -1.816 3.737 5.868 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -1.054 2.952 4.498 1.00 2.00 H new ATOM 281 N LYS A 19 1.091 3.554 5.534 1.00 2.48 N ATOM 282 CA LYS A 19 2.440 3.861 5.983 1.00 2.97 C ATOM 283 C LYS A 19 3.021 5.048 5.223 1.00 2.66 C ATOM 284 O LYS A 19 2.656 5.301 4.076 1.00 2.54 O ATOM 285 CB LYS A 19 3.343 2.644 5.815 1.00 3.46 C ATOM 286 CG LYS A 19 4.687 2.774 6.511 1.00 4.17 C ATOM 287 CD LYS A 19 5.508 1.501 6.371 1.00 4.98 C ATOM 288 CE LYS A 19 6.828 1.602 7.118 1.00 5.96 C ATOM 289 NZ LYS A 19 7.673 2.714 6.605 1.00 6.54 N ATOM 0 H LYS A 19 0.942 2.567 5.325 1.00 2.48 H new ATOM 0 HA LYS A 19 2.387 4.126 7.039 1.00 2.97 H new ATOM 0 HB2 LYS A 19 2.828 1.765 6.203 1.00 3.46 H new ATOM 0 HB3 LYS A 19 3.511 2.472 4.752 1.00 3.46 H new ATOM 0 HG2 LYS A 19 5.239 3.613 6.087 1.00 4.17 H new ATOM 0 HG3 LYS A 19 4.532 2.995 7.567 1.00 4.17 H new ATOM 0 HD2 LYS A 19 4.937 0.655 6.753 1.00 4.98 H new ATOM 0 HD3 LYS A 19 5.700 1.305 5.316 1.00 4.98 H new ATOM 0 HE2 LYS A 19 6.633 1.754 8.180 1.00 5.96 H new ATOM 0 HE3 LYS A 19 7.371 0.661 7.025 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 8.630 2.636 7.005 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 7.726 2.660 5.568 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 7.255 3.625 6.883 1.00 6.54 H new ATOM 303 N GLY A 20 3.935 5.765 5.865 1.00 2.95 N ATOM 304 CA GLY A 20 4.557 6.908 5.226 1.00 3.08 C ATOM 305 C GLY A 20 5.105 6.570 3.853 1.00 2.93 C ATOM 306 O GLY A 20 5.005 7.372 2.923 1.00 3.38 O ATOM 0 H GLY A 20 4.256 5.576 6.815 1.00 2.95 H new ATOM 0 HA2 GLY A 20 3.828 7.713 5.136 1.00 3.08 H new ATOM 0 HA3 GLY A 20 5.365 7.279 5.856 1.00 3.08 H new ATOM 310 N LYS A 21 5.685 5.379 3.721 1.00 2.71 N ATOM 311 CA LYS A 21 6.248 4.942 2.448 1.00 2.99 C ATOM 312 C LYS A 21 5.591 3.643 1.981 1.00 2.67 C ATOM 313 O LYS A 21 6.270 2.700 1.579 1.00 3.19 O ATOM 314 CB LYS A 21 7.762 4.749 2.573 1.00 3.64 C ATOM 315 CG LYS A 21 8.518 4.989 1.274 1.00 4.42 C ATOM 316 CD LYS A 21 7.960 4.155 0.133 1.00 5.23 C ATOM 317 CE LYS A 21 8.691 4.435 -1.171 1.00 5.87 C ATOM 318 NZ LYS A 21 8.117 3.662 -2.307 1.00 6.40 N ATOM 0 H LYS A 21 5.777 4.702 4.478 1.00 2.71 H new ATOM 0 HA LYS A 21 6.050 5.715 1.706 1.00 2.99 H new ATOM 0 HB2 LYS A 21 8.144 5.427 3.336 1.00 3.64 H new ATOM 0 HB3 LYS A 21 7.963 3.735 2.918 1.00 3.64 H new ATOM 0 HG2 LYS A 21 8.464 6.046 1.012 1.00 4.42 H new ATOM 0 HG3 LYS A 21 9.572 4.750 1.417 1.00 4.42 H new ATOM 0 HD2 LYS A 21 8.045 3.097 0.379 1.00 5.23 H new ATOM 0 HD3 LYS A 21 6.898 4.369 0.010 1.00 5.23 H new ATOM 0 HE2 LYS A 21 8.639 5.501 -1.394 1.00 5.87 H new ATOM 0 HE3 LYS A 21 9.746 4.184 -1.057 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 8.643 3.881 -3.177 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 8.189 2.644 -2.106 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 7.117 3.920 -2.433 1.00 6.40 H new ATOM 332 N ASP A 22 4.262 3.610 2.030 1.00 2.05 N ATOM 333 CA ASP A 22 3.501 2.448 1.608 1.00 1.82 C ATOM 334 C ASP A 22 2.008 2.686 1.796 1.00 1.49 C ATOM 335 O ASP A 22 1.491 2.778 2.910 1.00 1.91 O ATOM 336 CB ASP A 22 3.943 1.182 2.351 1.00 2.35 C ATOM 337 CG ASP A 22 3.247 -0.061 1.833 1.00 2.77 C ATOM 338 OD1 ASP A 22 3.382 -0.360 0.628 1.00 3.28 O ATOM 339 OD2 ASP A 22 2.563 -0.735 2.633 1.00 3.13 O ATOM 0 H ASP A 22 3.689 4.386 2.362 1.00 2.05 H new ATOM 0 HA ASP A 22 3.699 2.294 0.547 1.00 1.82 H new ATOM 0 HB2 ASP A 22 5.021 1.061 2.249 1.00 2.35 H new ATOM 0 HB3 ASP A 22 3.734 1.296 3.415 1.00 2.35 H new ATOM 344 N VAL A 23 1.346 2.765 0.658 1.00 0.98 N ATOM 345 CA VAL A 23 -0.091 2.975 0.561 1.00 0.77 C ATOM 346 C VAL A 23 -0.737 1.743 -0.028 1.00 0.57 C ATOM 347 O VAL A 23 -0.062 0.848 -0.539 1.00 0.70 O ATOM 348 CB VAL A 23 -0.433 4.145 -0.368 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.763 4.765 0.033 1.00 1.50 C ATOM 350 CG2 VAL A 23 0.670 5.195 -0.388 1.00 1.54 C ATOM 0 H VAL A 23 1.802 2.683 -0.251 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.455 3.187 1.566 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.519 3.751 -1.381 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -1.994 5.595 -0.635 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.550 4.014 -0.036 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -1.700 5.131 1.058 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.388 6.007 -1.059 1.00 1.54 H new ATOM 0 HG22 VAL A 23 0.815 5.589 0.618 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.598 4.742 -0.738 1.00 1.54 H new ATOM 360 N GLU A 24 -2.044 1.708 0.049 1.00 0.53 N ATOM 361 CA GLU A 24 -2.809 0.607 -0.463 1.00 0.45 C ATOM 362 C GLU A 24 -4.289 0.937 -0.452 1.00 0.44 C ATOM 363 O GLU A 24 -4.769 1.775 0.313 1.00 0.47 O ATOM 364 CB GLU A 24 -2.492 -0.684 0.307 1.00 0.66 C ATOM 365 CG GLU A 24 -1.939 -0.459 1.711 1.00 1.82 C ATOM 366 CD GLU A 24 -1.725 -1.741 2.489 1.00 2.49 C ATOM 367 OE1 GLU A 24 -0.930 -2.588 2.032 1.00 2.95 O ATOM 368 OE2 GLU A 24 -2.368 -1.906 3.546 1.00 3.03 O ATOM 0 H GLU A 24 -2.606 2.447 0.471 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.525 0.434 -1.501 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -3.400 -1.283 0.379 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.771 -1.267 -0.266 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -0.992 0.075 1.638 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -2.625 0.182 2.265 1.00 1.82 H new ATOM 375 N TYR A 25 -4.977 0.307 -1.397 1.00 0.44 N ATOM 376 CA TYR A 25 -6.382 0.561 -1.605 1.00 0.46 C ATOM 377 C TYR A 25 -7.156 -0.693 -1.862 1.00 0.50 C ATOM 378 O TYR A 25 -7.051 -1.283 -2.921 1.00 0.76 O ATOM 379 CB TYR A 25 -6.541 1.504 -2.804 1.00 0.46 C ATOM 380 CG TYR A 25 -5.635 2.683 -2.684 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.269 2.535 -2.759 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.136 3.921 -2.411 1.00 0.48 C ATOM 383 CE1 TYR A 25 -3.426 3.590 -2.557 1.00 0.46 C ATOM 384 CE2 TYR A 25 -5.307 4.989 -2.220 1.00 0.56 C ATOM 385 CZ TYR A 25 -3.947 4.824 -2.286 1.00 0.49 C ATOM 386 OH TYR A 25 -3.112 5.896 -2.081 1.00 0.67 O ATOM 0 H TYR A 25 -4.575 -0.385 -2.030 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.779 1.010 -0.695 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.322 0.965 -3.726 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.575 1.842 -2.870 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.855 1.563 -2.983 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.205 4.059 -2.345 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -2.356 3.450 -2.611 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -5.723 5.965 -2.017 1.00 0.56 H new ATOM 0 HH TYR A 25 -2.817 6.251 -2.946 1.00 0.67 H new ATOM 396 N LEU A 26 -7.967 -1.057 -0.889 1.00 0.29 N ATOM 397 CA LEU A 26 -8.833 -2.215 -0.987 1.00 0.30 C ATOM 398 C LEU A 26 -9.411 -2.591 0.365 1.00 0.25 C ATOM 399 O LEU A 26 -8.876 -3.408 1.070 1.00 0.35 O ATOM 400 CB LEU A 26 -8.209 -3.388 -1.774 1.00 0.43 C ATOM 401 CG LEU A 26 -6.852 -3.933 -1.330 1.00 0.86 C ATOM 402 CD1 LEU A 26 -6.988 -5.380 -0.865 1.00 1.45 C ATOM 403 CD2 LEU A 26 -5.859 -3.865 -2.481 1.00 1.65 C ATOM 0 H LEU A 26 -8.044 -0.556 -0.004 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.685 -1.929 -1.603 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -8.919 -4.214 -1.753 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -8.115 -3.075 -2.814 1.00 0.43 H new ATOM 0 HG LEU A 26 -6.490 -3.323 -0.502 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -6.013 -5.755 -0.552 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -7.682 -5.429 -0.026 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -7.366 -5.992 -1.684 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -4.895 -4.256 -2.154 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -6.228 -4.461 -3.316 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -5.741 -2.829 -2.799 1.00 1.65 H new ATOM 415 N VAL A 27 -10.538 -1.966 0.701 1.00 0.22 N ATOM 416 CA VAL A 27 -11.233 -2.218 1.963 1.00 0.23 C ATOM 417 C VAL A 27 -12.712 -2.476 1.685 1.00 0.22 C ATOM 418 O VAL A 27 -13.603 -1.979 2.374 1.00 0.33 O ATOM 419 CB VAL A 27 -11.100 -1.025 2.940 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.921 -1.240 4.206 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.655 -0.786 3.313 1.00 0.41 C ATOM 0 H VAL A 27 -10.994 -1.273 0.108 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.774 -3.090 2.429 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.486 -0.148 2.421 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.802 -0.381 4.867 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.973 -1.352 3.943 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -11.576 -2.140 4.715 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.591 0.058 4.000 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -9.251 -1.677 3.794 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -9.079 -0.566 2.414 1.00 0.41 H new ATOM 431 N ARG A 28 -12.959 -3.180 0.599 1.00 0.17 N ATOM 432 CA ARG A 28 -14.321 -3.416 0.126 1.00 0.23 C ATOM 433 C ARG A 28 -14.765 -4.872 -0.024 1.00 0.29 C ATOM 434 O ARG A 28 -15.813 -5.275 0.479 1.00 0.51 O ATOM 435 CB ARG A 28 -14.481 -2.742 -1.237 1.00 0.30 C ATOM 436 CG ARG A 28 -13.190 -2.452 -2.052 1.00 0.32 C ATOM 437 CD ARG A 28 -12.265 -3.670 -2.291 1.00 0.44 C ATOM 438 NE ARG A 28 -11.033 -3.399 -3.028 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.371 -4.323 -3.720 1.00 0.88 C ATOM 440 NH1 ARG A 28 -10.736 -5.592 -3.650 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.317 -3.985 -4.450 1.00 1.56 N ATOM 0 H ARG A 28 -12.234 -3.604 0.020 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.955 -3.004 0.911 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.130 -3.369 -1.848 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -15.002 -1.797 -1.085 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.477 -2.040 -3.020 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.620 -1.681 -1.534 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -12.001 -4.097 -1.323 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -12.829 -4.430 -2.831 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.660 -2.450 -3.011 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -11.526 -5.864 -3.065 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.228 -6.299 -4.181 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.010 -3.013 -4.483 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -8.813 -4.697 -4.979 1.00 1.56 H new ATOM 455 N TRP A 29 -13.976 -5.623 -0.757 1.00 0.30 N ATOM 456 CA TRP A 29 -14.233 -6.991 -1.059 1.00 0.36 C ATOM 457 C TRP A 29 -14.648 -7.819 0.164 1.00 0.37 C ATOM 458 O TRP A 29 -15.837 -7.999 0.433 1.00 0.52 O ATOM 459 CB TRP A 29 -13.018 -7.552 -1.851 1.00 0.44 C ATOM 460 CG TRP A 29 -11.621 -7.451 -1.231 1.00 0.43 C ATOM 461 CD1 TRP A 29 -10.506 -8.092 -1.702 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.166 -6.696 -0.075 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.417 -7.819 -0.908 1.00 0.60 N ATOM 464 CE2 TRP A 29 -9.789 -6.969 0.090 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.774 -5.836 0.842 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.032 -6.417 1.126 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -11.034 -5.301 1.854 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.679 -5.590 1.999 1.00 0.44 C ATOM 0 H TRP A 29 -13.110 -5.275 -1.169 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.114 -7.067 -1.696 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.214 -8.605 -2.053 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -12.989 -7.043 -2.814 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -10.485 -8.725 -2.577 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.478 -8.194 -1.045 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.823 -5.596 0.750 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -7.980 -6.635 1.232 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.510 -4.637 2.561 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -9.129 -5.151 2.818 1.00 0.44 H new ATOM 479 N LYS A 30 -13.674 -8.313 0.878 1.00 0.35 N ATOM 480 CA LYS A 30 -13.910 -9.120 2.059 1.00 0.43 C ATOM 481 C LYS A 30 -14.074 -8.209 3.275 1.00 0.45 C ATOM 482 O LYS A 30 -15.180 -7.754 3.582 1.00 0.84 O ATOM 483 CB LYS A 30 -12.779 -10.143 2.258 1.00 0.52 C ATOM 484 CG LYS A 30 -12.728 -11.230 1.184 1.00 1.24 C ATOM 485 CD LYS A 30 -13.577 -12.450 1.545 1.00 1.88 C ATOM 486 CE LYS A 30 -15.029 -12.090 1.827 1.00 2.53 C ATOM 487 NZ LYS A 30 -15.691 -11.444 0.659 1.00 3.39 N ATOM 0 H LYS A 30 -12.687 -8.170 0.662 1.00 0.35 H new ATOM 0 HA LYS A 30 -14.831 -9.688 1.930 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -11.825 -9.616 2.273 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -12.898 -10.615 3.233 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -13.075 -10.817 0.237 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -11.694 -11.542 1.036 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -13.537 -13.170 0.728 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -13.151 -12.938 2.421 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -15.578 -12.992 2.099 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -15.074 -11.418 2.684 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -16.623 -11.081 0.945 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -15.103 -10.657 0.318 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -15.810 -12.142 -0.102 1.00 3.39 H new ATOM 501 N ASP A 31 -12.953 -7.929 3.948 1.00 0.56 N ATOM 502 CA ASP A 31 -12.929 -7.054 5.126 1.00 0.58 C ATOM 503 C ASP A 31 -14.195 -7.222 5.979 1.00 0.89 C ATOM 504 O ASP A 31 -14.732 -8.332 6.071 1.00 1.45 O ATOM 505 CB ASP A 31 -12.691 -5.604 4.690 1.00 0.73 C ATOM 506 CG ASP A 31 -13.759 -5.079 3.752 1.00 1.49 C ATOM 507 OD1 ASP A 31 -13.900 -5.631 2.640 1.00 2.14 O ATOM 508 OD2 ASP A 31 -14.459 -4.120 4.132 1.00 2.01 O ATOM 0 H ASP A 31 -12.038 -8.301 3.693 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.099 -7.345 5.770 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -12.649 -4.968 5.574 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.720 -5.534 4.200 1.00 0.73 H new ATOM 513 N GLY A 32 -14.671 -6.168 6.629 1.00 1.01 N ATOM 514 CA GLY A 32 -15.849 -6.327 7.468 1.00 1.34 C ATOM 515 C GLY A 32 -15.482 -6.869 8.840 1.00 1.55 C ATOM 516 O GLY A 32 -15.830 -6.276 9.863 1.00 1.78 O ATOM 0 H GLY A 32 -14.277 -5.228 6.595 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.353 -5.366 7.577 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -16.554 -7.003 6.984 1.00 1.34 H new ATOM 520 N GLY A 33 -14.748 -7.981 8.871 1.00 1.72 N ATOM 521 CA GLY A 33 -14.313 -8.532 10.132 1.00 2.06 C ATOM 522 C GLY A 33 -12.962 -7.964 10.510 1.00 1.90 C ATOM 523 O GLY A 33 -12.740 -7.540 11.643 1.00 2.08 O ATOM 0 H GLY A 33 -14.451 -8.503 8.046 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -15.043 -8.303 10.909 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -14.253 -9.618 10.062 1.00 2.06 H new ATOM 527 N ASP A 34 -12.067 -7.970 9.521 1.00 1.71 N ATOM 528 CA ASP A 34 -10.710 -7.460 9.672 1.00 1.59 C ATOM 529 C ASP A 34 -10.352 -6.584 8.468 1.00 1.24 C ATOM 530 O ASP A 34 -10.952 -6.721 7.409 1.00 1.42 O ATOM 531 CB ASP A 34 -9.706 -8.604 9.797 1.00 1.74 C ATOM 532 CG ASP A 34 -8.279 -8.108 9.952 1.00 2.18 C ATOM 533 OD1 ASP A 34 -8.006 -7.390 10.938 1.00 2.53 O ATOM 534 OD2 ASP A 34 -7.438 -8.436 9.090 1.00 2.74 O ATOM 0 H ASP A 34 -12.268 -8.332 8.589 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.665 -6.865 10.584 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -9.968 -9.222 10.656 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -9.773 -9.240 8.915 1.00 1.74 H new ATOM 539 N CYS A 35 -9.359 -5.714 8.609 1.00 1.02 N ATOM 540 CA CYS A 35 -8.935 -4.877 7.488 1.00 0.90 C ATOM 541 C CYS A 35 -7.963 -5.663 6.618 1.00 0.76 C ATOM 542 O CYS A 35 -7.151 -6.428 7.139 1.00 0.96 O ATOM 543 CB CYS A 35 -8.270 -3.594 7.984 1.00 1.24 C ATOM 544 SG CYS A 35 -9.361 -2.513 8.937 1.00 1.85 S ATOM 0 H CYS A 35 -8.838 -5.569 9.474 1.00 1.02 H new ATOM 0 HA CYS A 35 -9.813 -4.598 6.905 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -7.411 -3.859 8.600 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -7.889 -3.041 7.126 1.00 1.24 H new ATOM 0 HG CYS A 35 -8.704 -1.456 9.313 1.00 1.85 H new ATOM 550 N GLU A 36 -8.049 -5.516 5.296 1.00 0.54 N ATOM 551 CA GLU A 36 -7.166 -6.279 4.427 1.00 0.50 C ATOM 552 C GLU A 36 -6.694 -5.517 3.195 1.00 0.41 C ATOM 553 O GLU A 36 -6.131 -6.123 2.284 1.00 0.54 O ATOM 554 CB GLU A 36 -7.846 -7.568 3.961 1.00 0.53 C ATOM 555 CG GLU A 36 -9.285 -7.757 4.428 1.00 0.65 C ATOM 556 CD GLU A 36 -9.826 -9.128 4.075 1.00 1.34 C ATOM 557 OE1 GLU A 36 -9.787 -9.488 2.881 1.00 2.09 O ATOM 558 OE2 GLU A 36 -10.284 -9.843 4.993 1.00 1.76 O ATOM 0 H GLU A 36 -8.701 -4.894 4.818 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.289 -6.494 5.037 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -7.830 -7.593 2.871 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.255 -8.416 4.308 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.336 -7.615 5.507 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.916 -6.992 3.975 1.00 0.65 H new ATOM 565 N TRP A 37 -6.886 -4.217 3.150 1.00 0.43 N ATOM 566 CA TRP A 37 -6.420 -3.474 1.991 1.00 0.45 C ATOM 567 C TRP A 37 -4.902 -3.611 1.908 1.00 0.52 C ATOM 568 O TRP A 37 -4.198 -3.264 2.853 1.00 0.93 O ATOM 569 CB TRP A 37 -6.849 -2.019 2.048 1.00 0.82 C ATOM 570 CG TRP A 37 -6.029 -1.125 2.919 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.956 -0.386 2.524 1.00 0.78 C ATOM 572 CD2 TRP A 37 -6.210 -0.857 4.317 1.00 0.85 C ATOM 573 NE1 TRP A 37 -4.462 0.331 3.590 1.00 1.38 N ATOM 574 CE2 TRP A 37 -5.214 0.051 4.698 1.00 1.36 C ATOM 575 CE3 TRP A 37 -7.116 -1.295 5.286 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -5.100 0.526 5.999 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -7.001 -0.820 6.577 1.00 1.44 C ATOM 578 CH2 TRP A 37 -5.999 0.082 6.921 1.00 1.83 C ATOM 0 H TRP A 37 -7.345 -3.664 3.874 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.872 -3.887 1.089 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.835 -1.617 1.035 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -7.882 -1.979 2.392 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.552 -0.365 1.523 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -3.665 0.967 3.559 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -7.896 -1.996 5.028 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -4.323 1.225 6.271 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -7.699 -1.153 7.331 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -5.933 0.437 7.939 1.00 1.83 H new ATOM 589 N VAL A 38 -4.407 -4.150 0.798 1.00 0.44 N ATOM 590 CA VAL A 38 -2.998 -4.367 0.613 1.00 0.55 C ATOM 591 C VAL A 38 -2.543 -3.758 -0.711 1.00 0.56 C ATOM 592 O VAL A 38 -3.317 -3.716 -1.650 1.00 1.64 O ATOM 593 CB VAL A 38 -2.670 -5.864 0.613 1.00 0.99 C ATOM 594 CG1 VAL A 38 -2.899 -6.489 1.986 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.494 -6.572 -0.444 1.00 1.37 C ATOM 0 H VAL A 38 -4.981 -4.445 0.008 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.474 -3.889 1.440 1.00 0.55 H new ATOM 0 HB VAL A 38 -1.612 -5.981 0.377 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -2.656 -7.551 1.947 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -2.261 -5.997 2.721 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -3.944 -6.366 2.272 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -3.256 -7.636 -0.439 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -4.554 -6.436 -0.230 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -3.265 -6.154 -1.424 1.00 1.37 H new ATOM 605 N LYS A 39 -1.293 -3.307 -0.796 1.00 0.48 N ATOM 606 CA LYS A 39 -0.774 -2.719 -2.027 1.00 0.37 C ATOM 607 C LYS A 39 -1.651 -1.590 -2.556 1.00 0.42 C ATOM 608 O LYS A 39 -2.874 -1.597 -2.437 1.00 1.01 O ATOM 609 CB LYS A 39 -0.646 -3.803 -3.086 1.00 0.93 C ATOM 610 CG LYS A 39 0.298 -4.926 -2.700 1.00 1.70 C ATOM 611 CD LYS A 39 1.662 -4.385 -2.322 1.00 2.26 C ATOM 612 CE LYS A 39 2.309 -3.644 -3.480 1.00 2.93 C ATOM 613 NZ LYS A 39 2.525 -4.531 -4.656 1.00 3.46 N ATOM 0 H LYS A 39 -0.623 -3.338 -0.028 1.00 0.48 H new ATOM 0 HA LYS A 39 0.200 -2.288 -1.797 1.00 0.37 H new ATOM 0 HB2 LYS A 39 -1.632 -4.222 -3.285 1.00 0.93 H new ATOM 0 HB3 LYS A 39 -0.298 -3.351 -4.015 1.00 0.93 H new ATOM 0 HG2 LYS A 39 -0.120 -5.485 -1.863 1.00 1.70 H new ATOM 0 HG3 LYS A 39 0.398 -5.624 -3.531 1.00 1.70 H new ATOM 0 HD2 LYS A 39 1.564 -3.714 -1.469 1.00 2.26 H new ATOM 0 HD3 LYS A 39 2.306 -5.207 -2.009 1.00 2.26 H new ATOM 0 HE2 LYS A 39 1.679 -2.803 -3.770 1.00 2.93 H new ATOM 0 HE3 LYS A 39 3.264 -3.230 -3.157 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 3.102 -4.034 -5.364 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 3.017 -5.396 -4.353 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 1.607 -4.784 -5.073 1.00 3.46 H new ATOM 627 N GLY A 40 -1.008 -0.620 -3.160 1.00 0.34 N ATOM 628 CA GLY A 40 -1.726 0.490 -3.721 1.00 0.25 C ATOM 629 C GLY A 40 -1.232 0.773 -5.115 1.00 0.40 C ATOM 630 O GLY A 40 -2.015 0.857 -6.057 1.00 0.49 O ATOM 0 H GLY A 40 0.005 -0.580 -3.273 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.793 0.270 -3.743 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.595 1.372 -3.094 1.00 0.25 H new ATOM 634 N VAL A 41 0.091 0.876 -5.257 1.00 0.54 N ATOM 635 CA VAL A 41 0.701 1.108 -6.560 1.00 0.73 C ATOM 636 C VAL A 41 0.175 0.070 -7.535 1.00 0.78 C ATOM 637 O VAL A 41 -0.161 0.375 -8.679 1.00 0.95 O ATOM 638 CB VAL A 41 2.237 1.021 -6.501 1.00 0.90 C ATOM 639 CG1 VAL A 41 2.679 -0.358 -6.039 1.00 1.46 C ATOM 640 CG2 VAL A 41 2.841 1.356 -7.858 1.00 1.53 C ATOM 0 H VAL A 41 0.755 0.802 -4.486 1.00 0.54 H new ATOM 0 HA VAL A 41 0.441 2.115 -6.885 1.00 0.73 H new ATOM 0 HB VAL A 41 2.596 1.752 -5.776 1.00 0.90 H new ATOM 0 HG11 VAL A 41 3.768 -0.398 -6.004 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.277 -0.555 -5.045 1.00 1.46 H new ATOM 0 HG13 VAL A 41 2.310 -1.111 -6.736 1.00 1.46 H new ATOM 0 HG21 VAL A 41 3.927 1.290 -7.799 1.00 1.53 H new ATOM 0 HG22 VAL A 41 2.474 0.650 -8.604 1.00 1.53 H new ATOM 0 HG23 VAL A 41 2.554 2.368 -8.144 1.00 1.53 H new ATOM 650 N HIS A 42 0.066 -1.155 -7.038 1.00 0.68 N ATOM 651 CA HIS A 42 -0.466 -2.253 -7.810 1.00 0.76 C ATOM 652 C HIS A 42 -1.989 -2.128 -7.840 1.00 0.71 C ATOM 653 O HIS A 42 -2.637 -2.481 -8.826 1.00 0.84 O ATOM 654 CB HIS A 42 0.019 -3.584 -7.196 1.00 0.78 C ATOM 655 CG HIS A 42 -1.014 -4.667 -7.089 1.00 1.62 C ATOM 656 ND1 HIS A 42 -1.648 -5.225 -8.179 1.00 2.42 N ATOM 657 CD2 HIS A 42 -1.524 -5.284 -5.997 1.00 2.23 C ATOM 658 CE1 HIS A 42 -2.505 -6.142 -7.764 1.00 3.43 C ATOM 659 NE2 HIS A 42 -2.447 -6.197 -6.445 1.00 3.33 N ATOM 0 H HIS A 42 0.345 -1.408 -6.090 1.00 0.68 H new ATOM 0 HA HIS A 42 -0.112 -2.231 -8.841 1.00 0.76 H new ATOM 0 HB2 HIS A 42 0.849 -3.958 -7.795 1.00 0.78 H new ATOM 0 HB3 HIS A 42 0.411 -3.381 -6.199 1.00 0.78 H new ATOM 0 HD2 HIS A 42 -1.256 -5.094 -4.968 1.00 2.23 H new ATOM 0 HE1 HIS A 42 -3.143 -6.743 -8.395 1.00 3.43 H new ATOM 0 HE2 HIS A 42 -2.999 -6.818 -5.854 1.00 3.33 H new ATOM 668 N VAL A 43 -2.547 -1.616 -6.743 1.00 0.57 N ATOM 669 CA VAL A 43 -3.988 -1.433 -6.635 1.00 0.58 C ATOM 670 C VAL A 43 -4.404 0.022 -6.882 1.00 0.56 C ATOM 671 O VAL A 43 -5.247 0.563 -6.168 1.00 0.55 O ATOM 672 CB VAL A 43 -4.531 -1.896 -5.260 1.00 0.53 C ATOM 673 CG1 VAL A 43 -6.046 -1.812 -5.273 1.00 0.62 C ATOM 674 CG2 VAL A 43 -4.076 -3.317 -4.961 1.00 0.56 C ATOM 0 H VAL A 43 -2.021 -1.322 -5.920 1.00 0.57 H new ATOM 0 HA VAL A 43 -4.426 -2.058 -7.413 1.00 0.58 H new ATOM 0 HB VAL A 43 -4.140 -1.247 -4.476 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -6.437 -2.136 -4.308 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -6.352 -0.783 -5.461 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -6.439 -2.457 -6.059 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -4.466 -3.627 -3.992 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -4.449 -3.989 -5.734 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.987 -3.354 -4.943 1.00 0.56 H new ATOM 684 N ALA A 44 -3.819 0.659 -7.900 1.00 0.62 N ATOM 685 CA ALA A 44 -4.162 2.045 -8.217 1.00 0.63 C ATOM 686 C ALA A 44 -3.935 2.936 -7.008 1.00 0.50 C ATOM 687 O ALA A 44 -4.883 3.366 -6.352 1.00 0.51 O ATOM 688 CB ALA A 44 -5.606 2.131 -8.682 1.00 0.75 C ATOM 0 H ALA A 44 -3.115 0.243 -8.510 1.00 0.62 H new ATOM 0 HA ALA A 44 -3.516 2.392 -9.023 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -5.852 3.167 -8.916 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -5.739 1.517 -9.573 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -6.265 1.771 -7.892 1.00 0.75 H new ATOM 694 N GLU A 45 -2.670 3.176 -6.697 1.00 0.46 N ATOM 695 CA GLU A 45 -2.317 3.978 -5.535 1.00 0.37 C ATOM 696 C GLU A 45 -2.857 5.399 -5.625 1.00 0.35 C ATOM 697 O GLU A 45 -3.629 5.837 -4.771 1.00 0.39 O ATOM 698 CB GLU A 45 -0.803 4.044 -5.351 1.00 0.48 C ATOM 699 CG GLU A 45 -0.382 4.750 -4.075 1.00 0.57 C ATOM 700 CD GLU A 45 1.114 4.994 -4.008 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.640 5.698 -4.895 1.00 1.28 O ATOM 702 OE2 GLU A 45 1.757 4.483 -3.067 1.00 1.21 O ATOM 0 H GLU A 45 -1.873 2.828 -7.231 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.776 3.484 -4.679 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.400 3.031 -5.347 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.363 4.559 -6.205 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -0.905 5.703 -4.002 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -0.688 4.153 -3.216 1.00 0.57 H new ATOM 709 N ASP A 46 -2.429 6.127 -6.653 1.00 0.38 N ATOM 710 CA ASP A 46 -2.854 7.511 -6.842 1.00 0.43 C ATOM 711 C ASP A 46 -4.179 7.607 -7.596 1.00 0.45 C ATOM 712 O ASP A 46 -4.476 8.632 -8.207 1.00 0.67 O ATOM 713 CB ASP A 46 -1.774 8.292 -7.592 1.00 0.57 C ATOM 714 CG ASP A 46 -0.461 8.337 -6.836 1.00 1.40 C ATOM 715 OD1 ASP A 46 0.095 7.256 -6.549 1.00 2.14 O ATOM 716 OD2 ASP A 46 0.011 9.452 -6.530 1.00 2.07 O ATOM 0 H ASP A 46 -1.788 5.782 -7.368 1.00 0.38 H new ATOM 0 HA ASP A 46 -3.004 7.944 -5.853 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -1.612 7.836 -8.569 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -2.123 9.309 -7.769 1.00 0.57 H new ATOM 721 N VAL A 47 -4.978 6.545 -7.549 1.00 0.35 N ATOM 722 CA VAL A 47 -6.262 6.535 -8.227 1.00 0.41 C ATOM 723 C VAL A 47 -7.399 6.389 -7.230 1.00 0.41 C ATOM 724 O VAL A 47 -8.459 6.997 -7.389 1.00 0.51 O ATOM 725 CB VAL A 47 -6.343 5.383 -9.244 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.675 5.405 -9.980 1.00 0.59 C ATOM 727 CG2 VAL A 47 -5.182 5.451 -10.223 1.00 0.56 C ATOM 0 H VAL A 47 -4.756 5.684 -7.049 1.00 0.35 H new ATOM 0 HA VAL A 47 -6.356 7.486 -8.752 1.00 0.41 H new ATOM 0 HB VAL A 47 -6.274 4.441 -8.700 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.710 4.582 -10.694 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.489 5.298 -9.263 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.781 6.351 -10.511 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -5.257 4.628 -10.934 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -5.214 6.399 -10.760 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -4.241 5.375 -9.678 1.00 0.56 H new ATOM 737 N ALA A 48 -7.183 5.569 -6.209 1.00 0.38 N ATOM 738 CA ALA A 48 -8.208 5.338 -5.201 1.00 0.44 C ATOM 739 C ALA A 48 -8.138 6.359 -4.066 1.00 0.39 C ATOM 740 O ALA A 48 -9.160 6.699 -3.470 1.00 0.46 O ATOM 741 CB ALA A 48 -8.107 3.919 -4.670 1.00 0.52 C ATOM 0 H ALA A 48 -6.314 5.057 -6.058 1.00 0.38 H new ATOM 0 HA ALA A 48 -9.180 5.466 -5.677 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.878 3.757 -3.917 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -8.246 3.213 -5.489 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -7.125 3.767 -4.222 1.00 0.52 H new ATOM 747 N LYS A 49 -6.937 6.845 -3.760 1.00 0.35 N ATOM 748 CA LYS A 49 -6.767 7.822 -2.687 1.00 0.41 C ATOM 749 C LYS A 49 -7.666 9.022 -2.888 1.00 0.43 C ATOM 750 O LYS A 49 -8.596 9.248 -2.124 1.00 0.59 O ATOM 751 CB LYS A 49 -5.302 8.272 -2.592 1.00 0.49 C ATOM 752 CG LYS A 49 -5.076 9.449 -1.654 1.00 1.19 C ATOM 753 CD LYS A 49 -3.641 9.948 -1.715 1.00 1.51 C ATOM 754 CE LYS A 49 -2.652 8.853 -1.351 1.00 1.95 C ATOM 755 NZ LYS A 49 -2.875 8.337 0.028 1.00 2.65 N ATOM 0 H LYS A 49 -6.074 6.581 -4.235 1.00 0.35 H new ATOM 0 HA LYS A 49 -7.050 7.337 -1.752 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.695 7.431 -2.256 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.950 8.541 -3.588 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -5.755 10.260 -1.917 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.315 9.152 -0.633 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -3.425 10.315 -2.718 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -3.519 10.790 -1.034 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -2.740 8.033 -2.064 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -1.636 9.240 -1.434 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -2.092 7.705 0.293 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -2.917 9.134 0.694 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -3.771 7.810 0.061 1.00 2.65 H new ATOM 769 N ASP A 50 -7.377 9.797 -3.913 1.00 0.41 N ATOM 770 CA ASP A 50 -8.151 10.995 -4.201 1.00 0.50 C ATOM 771 C ASP A 50 -9.648 10.742 -4.106 1.00 0.51 C ATOM 772 O ASP A 50 -10.418 11.630 -3.742 1.00 0.68 O ATOM 773 CB ASP A 50 -7.787 11.543 -5.575 1.00 0.58 C ATOM 774 CG ASP A 50 -6.350 12.022 -5.646 1.00 1.27 C ATOM 775 OD1 ASP A 50 -5.638 11.919 -4.626 1.00 1.69 O ATOM 776 OD2 ASP A 50 -5.937 12.500 -6.724 1.00 1.96 O ATOM 0 H ASP A 50 -6.611 9.622 -4.564 1.00 0.41 H new ATOM 0 HA ASP A 50 -7.899 11.738 -3.444 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -7.946 10.769 -6.325 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.455 12.368 -5.822 1.00 0.58 H new ATOM 781 N TYR A 51 -10.049 9.529 -4.428 1.00 0.51 N ATOM 782 CA TYR A 51 -11.447 9.150 -4.377 1.00 0.57 C ATOM 783 C TYR A 51 -11.936 8.961 -2.943 1.00 0.52 C ATOM 784 O TYR A 51 -12.972 9.495 -2.548 1.00 0.58 O ATOM 785 CB TYR A 51 -11.640 7.848 -5.116 1.00 0.66 C ATOM 786 CG TYR A 51 -13.055 7.320 -5.022 1.00 0.68 C ATOM 787 CD1 TYR A 51 -14.062 7.801 -5.849 1.00 1.08 C ATOM 788 CD2 TYR A 51 -13.386 6.374 -4.066 1.00 0.72 C ATOM 789 CE1 TYR A 51 -15.361 7.343 -5.729 1.00 1.16 C ATOM 790 CE2 TYR A 51 -14.683 5.907 -3.941 1.00 0.78 C ATOM 791 CZ TYR A 51 -15.666 6.398 -4.773 1.00 0.86 C ATOM 792 OH TYR A 51 -16.958 5.940 -4.649 1.00 0.99 O ATOM 0 H TYR A 51 -9.422 8.784 -4.730 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.020 9.955 -4.837 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.380 7.990 -6.165 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.953 7.103 -4.715 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.827 8.544 -6.597 1.00 1.08 H new ATOM 0 HD2 TYR A 51 -12.619 5.994 -3.407 1.00 0.72 H new ATOM 0 HE1 TYR A 51 -16.133 7.724 -6.381 1.00 1.16 H new ATOM 0 HE2 TYR A 51 -14.923 5.163 -3.196 1.00 0.78 H new ATOM 0 HH TYR A 51 -17.002 5.277 -3.929 1.00 0.99 H new ATOM 802 N GLU A 52 -11.193 8.165 -2.186 1.00 0.49 N ATOM 803 CA GLU A 52 -11.549 7.856 -0.803 1.00 0.58 C ATOM 804 C GLU A 52 -11.076 8.952 0.127 1.00 0.57 C ATOM 805 O GLU A 52 -11.854 9.540 0.877 1.00 0.66 O ATOM 806 CB GLU A 52 -10.929 6.523 -0.392 1.00 0.78 C ATOM 807 CG GLU A 52 -11.949 5.454 -0.055 1.00 1.39 C ATOM 808 CD GLU A 52 -12.847 5.140 -1.227 1.00 2.19 C ATOM 809 OE1 GLU A 52 -12.484 4.258 -2.033 1.00 2.81 O ATOM 810 OE2 GLU A 52 -13.938 5.741 -1.317 1.00 2.76 O ATOM 0 H GLU A 52 -10.334 7.718 -2.507 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.634 7.785 -0.732 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -10.293 6.164 -1.201 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -10.285 6.683 0.473 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -11.433 4.547 0.260 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.556 5.785 0.788 1.00 1.39 H new ATOM 817 N ASP A 53 -9.784 9.213 0.049 1.00 0.57 N ATOM 818 CA ASP A 53 -9.119 10.235 0.845 1.00 0.66 C ATOM 819 C ASP A 53 -10.025 11.456 1.076 1.00 0.78 C ATOM 820 O ASP A 53 -9.946 12.105 2.119 1.00 0.99 O ATOM 821 CB ASP A 53 -7.808 10.634 0.148 1.00 0.69 C ATOM 822 CG ASP A 53 -7.992 11.582 -1.027 1.00 1.27 C ATOM 823 OD1 ASP A 53 -9.126 11.660 -1.548 1.00 2.12 O ATOM 824 OD2 ASP A 53 -7.027 12.275 -1.400 1.00 1.61 O ATOM 0 H ASP A 53 -9.154 8.714 -0.579 1.00 0.57 H new ATOM 0 HA ASP A 53 -8.895 9.827 1.831 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -7.149 11.102 0.879 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.306 9.732 -0.202 1.00 0.69 H new ATOM 829 N GLY A 54 -10.889 11.748 0.105 1.00 0.76 N ATOM 830 CA GLY A 54 -11.802 12.868 0.227 1.00 0.99 C ATOM 831 C GLY A 54 -13.167 12.452 0.748 1.00 1.06 C ATOM 832 O GLY A 54 -13.749 13.135 1.590 1.00 1.27 O ATOM 0 H GLY A 54 -10.971 11.225 -0.767 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -11.372 13.612 0.898 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.918 13.346 -0.746 1.00 0.99 H new ATOM 836 N LEU A 55 -13.682 11.325 0.249 1.00 0.96 N ATOM 837 CA LEU A 55 -14.983 10.824 0.672 1.00 1.08 C ATOM 838 C LEU A 55 -14.957 10.390 2.129 1.00 1.17 C ATOM 839 O LEU A 55 -15.493 11.072 3.002 1.00 1.46 O ATOM 840 CB LEU A 55 -15.403 9.652 -0.218 1.00 1.14 C ATOM 841 CG LEU A 55 -15.774 10.033 -1.652 1.00 1.50 C ATOM 842 CD1 LEU A 55 -16.244 8.810 -2.426 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.845 11.113 -1.654 1.00 2.04 C ATOM 0 H LEU A 55 -13.214 10.746 -0.448 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.709 11.631 0.573 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.589 8.928 -0.249 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.256 9.153 0.242 1.00 1.14 H new ATOM 0 HG LEU A 55 -14.886 10.428 -2.145 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -16.503 9.101 -3.444 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -15.446 8.068 -2.453 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -17.120 8.384 -1.936 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -17.098 11.373 -2.682 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -17.735 10.744 -1.144 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -16.471 11.997 -1.138 1.00 2.04 H new ATOM 855 N GLU A 56 -14.327 9.255 2.384 1.00 1.14 N ATOM 856 CA GLU A 56 -14.227 8.724 3.736 1.00 1.35 C ATOM 857 C GLU A 56 -12.934 9.182 4.398 1.00 1.40 C ATOM 858 O GLU A 56 -12.124 8.363 4.833 1.00 1.53 O ATOM 859 CB GLU A 56 -14.283 7.204 3.694 1.00 1.50 C ATOM 860 CG GLU A 56 -14.772 6.563 4.989 1.00 2.03 C ATOM 861 CD GLU A 56 -13.854 6.838 6.163 1.00 2.47 C ATOM 862 OE1 GLU A 56 -12.689 6.392 6.122 1.00 2.88 O ATOM 863 OE2 GLU A 56 -14.299 7.503 7.122 1.00 2.96 O ATOM 0 H GLU A 56 -13.876 8.681 1.671 1.00 1.14 H new ATOM 0 HA GLU A 56 -15.065 9.100 4.324 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -14.939 6.898 2.879 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -13.289 6.821 3.464 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -15.770 6.935 5.219 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -14.859 5.486 4.846 1.00 2.03 H new ATOM 870 N TYR A 57 -12.738 10.492 4.460 1.00 1.40 N ATOM 871 CA TYR A 57 -11.533 11.056 5.061 1.00 1.54 C ATOM 872 C TYR A 57 -11.270 10.443 6.434 1.00 1.86 C ATOM 873 O TYR A 57 -12.248 10.210 7.176 1.00 2.28 O ATOM 874 CB TYR A 57 -11.668 12.573 5.189 1.00 1.67 C ATOM 875 CG TYR A 57 -10.476 13.229 5.845 1.00 2.04 C ATOM 876 CD1 TYR A 57 -9.182 12.936 5.431 1.00 2.75 C ATOM 877 CD2 TYR A 57 -10.642 14.138 6.883 1.00 2.29 C ATOM 878 CE1 TYR A 57 -8.090 13.531 6.030 1.00 3.60 C ATOM 879 CE2 TYR A 57 -9.553 14.739 7.487 1.00 3.06 C ATOM 880 CZ TYR A 57 -8.281 14.431 7.058 1.00 3.70 C ATOM 881 OH TYR A 57 -7.193 15.026 7.656 1.00 4.67 O ATOM 882 OXT TYR A 57 -10.087 10.203 6.756 1.00 2.26 O ATOM 0 H TYR A 57 -13.396 11.185 4.103 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.690 10.823 4.411 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -11.809 13.003 4.197 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -12.563 12.803 5.767 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -9.028 12.231 4.627 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -11.638 14.379 7.224 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -7.091 13.293 5.696 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -9.699 15.446 8.290 1.00 3.06 H new ATOM 0 HH TYR A 57 -7.499 15.634 8.361 1.00 4.67 H new TER 892 TYR A 57