USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 358 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -52:sc= -0.983! USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0574 K(o=-0.057,f=-1.3!) USER MOD Single : A 20 HIS : no HD1:sc= 0.446 K(o=0.45,f=-2.3!) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.0427 (180deg=-0.482) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -0.059 (180deg=-0.531) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 157:sc= -0.116 (180deg=-0.813) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 -2.408 3.587 51.257 1.00 0.00 N ATOM 22 CA VAL A 3 -1.189 3.125 50.580 1.00 0.00 C ATOM 23 C VAL A 3 -1.299 3.327 49.072 1.00 0.00 C ATOM 24 O VAL A 3 -0.341 3.095 48.334 1.00 0.00 O ATOM 25 CB VAL A 3 -0.921 1.643 50.891 1.00 0.00 C ATOM 26 CG1 VAL A 3 -0.643 1.479 52.388 1.00 0.00 C ATOM 27 CG2 VAL A 3 -2.130 0.779 50.502 1.00 0.00 C ATOM 0 HA VAL A 3 -0.354 3.718 50.953 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.057 1.317 50.312 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.453 0.429 52.610 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.229 2.072 52.663 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.507 1.820 52.958 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.919 -0.266 50.730 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.005 1.104 51.064 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.325 0.885 49.435 1.00 0.00 H new ATOM 37 N GLU A 4 -2.471 3.762 48.619 1.00 0.00 N ATOM 38 CA GLU A 4 -2.684 3.992 47.191 1.00 0.00 C ATOM 39 C GLU A 4 -1.744 5.091 46.688 1.00 0.00 C ATOM 40 O GLU A 4 -1.221 5.004 45.578 1.00 0.00 O ATOM 41 CB GLU A 4 -4.157 4.351 46.898 1.00 0.00 C ATOM 42 CG GLU A 4 -4.363 4.553 45.391 1.00 0.00 C ATOM 43 CD GLU A 4 -4.074 3.256 44.640 1.00 0.00 C ATOM 44 OE1 GLU A 4 -4.121 2.209 45.266 1.00 0.00 O ATOM 45 OE2 GLU A 4 -3.811 3.329 43.451 1.00 0.00 O1- ATOM 0 H GLU A 4 -3.279 3.961 49.209 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.458 3.069 46.657 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.811 3.557 47.259 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.431 5.259 47.435 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.386 4.874 45.196 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.707 5.345 45.030 1.00 0.00 H new ATOM 52 N LYS A 5 -1.534 6.123 47.506 1.00 0.00 N ATOM 53 CA LYS A 5 -0.655 7.221 47.116 1.00 0.00 C ATOM 54 C LYS A 5 0.778 6.721 46.919 1.00 0.00 C ATOM 55 O LYS A 5 1.489 7.193 46.032 1.00 0.00 O ATOM 56 CB LYS A 5 -0.684 8.347 48.163 1.00 0.00 C ATOM 57 CG LYS A 5 -2.053 9.034 48.134 1.00 0.00 C ATOM 58 CD LYS A 5 -2.086 10.150 49.180 1.00 0.00 C ATOM 59 CE LYS A 5 -3.452 10.839 49.149 1.00 0.00 C ATOM 60 NZ LYS A 5 -3.487 11.918 50.177 1.00 0.00 N1+ ATOM 0 H LYS A 5 -1.955 6.220 48.430 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.019 7.621 46.170 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.490 7.941 49.156 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.103 9.072 47.956 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.245 9.444 47.143 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.840 8.308 48.336 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.897 9.739 50.172 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.297 10.875 48.979 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.638 11.258 48.160 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.242 10.113 49.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.415 12.387 50.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.328 11.506 51.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.742 12.615 49.974 1.00 0.00 H new ATOM 74 N LEU A 6 1.201 5.771 47.754 1.00 0.00 N ATOM 75 CA LEU A 6 2.557 5.229 47.652 1.00 0.00 C ATOM 76 C LEU A 6 2.762 4.525 46.307 1.00 0.00 C ATOM 77 O LEU A 6 3.830 4.639 45.708 1.00 0.00 O ATOM 78 CB LEU A 6 2.860 4.272 48.827 1.00 0.00 C ATOM 79 CG LEU A 6 4.284 3.709 48.709 1.00 0.00 C ATOM 80 CD1 LEU A 6 5.313 4.851 48.742 1.00 0.00 C ATOM 81 CD2 LEU A 6 4.537 2.758 49.884 1.00 0.00 C ATOM 0 H LEU A 6 0.634 5.365 48.498 1.00 0.00 H new ATOM 0 HA LEU A 6 3.258 6.062 47.708 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.749 4.802 49.773 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.139 3.455 48.833 1.00 0.00 H new ATOM 0 HG LEU A 6 4.385 3.175 47.764 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.318 4.438 48.658 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.129 5.531 47.910 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.222 5.395 49.682 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.546 2.351 49.812 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.432 3.303 50.822 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.814 1.943 49.855 1.00 0.00 H new ATOM 93 N THR A 7 1.742 3.801 45.840 1.00 0.00 N ATOM 94 CA THR A 7 1.836 3.085 44.561 1.00 0.00 C ATOM 95 C THR A 7 3.054 2.160 44.542 1.00 0.00 C ATOM 96 O THR A 7 2.927 0.952 44.736 1.00 0.00 O ATOM 97 CB THR A 7 1.927 4.082 43.402 1.00 0.00 C ATOM 98 OG1 THR A 7 3.171 4.764 43.453 1.00 0.00 O ATOM 99 CG2 THR A 7 0.784 5.093 43.504 1.00 0.00 C ATOM 0 H THR A 7 0.849 3.694 46.321 1.00 0.00 H new ATOM 0 HA THR A 7 0.937 2.479 44.446 1.00 0.00 H new ATOM 0 HB THR A 7 1.851 3.543 42.458 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.298 5.146 44.346 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.850 5.802 42.678 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.171 4.569 43.457 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.856 5.630 44.450 1.00 0.00 H new ATOM 107 N ALA A 8 4.229 2.736 44.308 1.00 0.00 N ATOM 108 CA ALA A 8 5.461 1.945 44.270 1.00 0.00 C ATOM 109 C ALA A 8 5.335 0.800 43.268 1.00 0.00 C ATOM 110 O ALA A 8 5.916 -0.267 43.457 1.00 0.00 O ATOM 111 CB ALA A 8 5.757 1.377 45.659 1.00 0.00 C ATOM 0 H ALA A 8 4.357 3.734 44.143 1.00 0.00 H new ATOM 0 HA ALA A 8 6.278 2.596 43.959 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.675 0.790 45.624 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.877 2.195 46.369 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.931 0.740 45.975 1.00 0.00 H new ATOM 117 N ASP A 9 4.571 1.029 42.201 1.00 0.00 N ATOM 118 CA ASP A 9 4.375 0.009 41.174 1.00 0.00 C ATOM 119 C ASP A 9 5.490 0.073 40.132 1.00 0.00 C ATOM 120 O ASP A 9 5.476 -0.666 39.148 1.00 0.00 O ATOM 121 CB ASP A 9 3.024 0.220 40.487 1.00 0.00 C ATOM 122 CG ASP A 9 3.019 1.548 39.736 1.00 0.00 C ATOM 123 OD1 ASP A 9 4.037 2.222 39.758 1.00 0.00 O ATOM 124 OD2 ASP A 9 2.001 1.871 39.149 1.00 0.00 O1- ATOM 0 H ASP A 9 4.081 1.906 42.026 1.00 0.00 H new ATOM 0 HA ASP A 9 4.396 -0.971 41.652 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.828 -0.599 39.795 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.225 0.210 41.228 1.00 0.00 H new ATOM 129 N ALA A 10 6.449 0.962 40.353 1.00 0.00 N ATOM 130 CA ALA A 10 7.564 1.114 39.419 1.00 0.00 C ATOM 131 C ALA A 10 8.379 -0.178 39.319 1.00 0.00 C ATOM 132 O ALA A 10 8.855 -0.532 38.241 1.00 0.00 O ATOM 133 CB ALA A 10 8.479 2.287 39.823 1.00 0.00 C ATOM 0 H ALA A 10 6.481 1.584 41.161 1.00 0.00 H new ATOM 0 HA ALA A 10 7.138 1.333 38.440 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.298 2.373 39.108 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.903 3.213 39.828 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.884 2.106 40.819 1.00 0.00 H new ATOM 139 N GLU A 11 8.547 -0.876 40.445 1.00 0.00 N ATOM 140 CA GLU A 11 9.320 -2.115 40.450 1.00 0.00 C ATOM 141 C GLU A 11 8.636 -3.196 39.614 1.00 0.00 C ATOM 142 O GLU A 11 9.296 -4.102 39.104 1.00 0.00 O ATOM 143 CB GLU A 11 9.506 -2.608 41.888 1.00 0.00 C ATOM 144 CG GLU A 11 8.148 -2.967 42.496 1.00 0.00 C ATOM 145 CD GLU A 11 8.320 -3.350 43.961 1.00 0.00 C ATOM 146 OE1 GLU A 11 9.446 -3.329 44.429 1.00 0.00 O ATOM 147 OE2 GLU A 11 7.322 -3.657 44.595 1.00 0.00 O1- ATOM 0 H GLU A 11 8.163 -0.608 41.351 1.00 0.00 H new ATOM 0 HA GLU A 11 10.295 -1.909 40.007 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.162 -3.479 41.901 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.989 -1.836 42.487 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.466 -2.121 42.410 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.700 -3.794 41.945 1.00 0.00 H new ATOM 154 N LEU A 12 7.319 -3.098 39.476 1.00 0.00 N ATOM 155 CA LEU A 12 6.574 -4.085 38.694 1.00 0.00 C ATOM 156 C LEU A 12 6.978 -4.018 37.219 1.00 0.00 C ATOM 157 O LEU A 12 7.051 -5.045 36.544 1.00 0.00 O ATOM 158 CB LEU A 12 5.052 -3.888 38.839 1.00 0.00 C ATOM 159 CG LEU A 12 4.594 -4.273 40.258 1.00 0.00 C ATOM 160 CD1 LEU A 12 3.134 -3.838 40.446 1.00 0.00 C ATOM 161 CD2 LEU A 12 4.708 -5.799 40.470 1.00 0.00 C ATOM 0 H LEU A 12 6.750 -2.358 39.887 1.00 0.00 H new ATOM 0 HA LEU A 12 6.824 -5.071 39.085 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.792 -2.849 38.635 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.528 -4.498 38.103 1.00 0.00 H new ATOM 0 HG LEU A 12 5.232 -3.773 40.986 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.801 -4.107 41.448 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.056 -2.759 40.315 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.507 -4.339 39.709 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.380 -6.052 41.478 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.080 -6.315 39.744 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.745 -6.108 40.338 1.00 0.00 H new ATOM 173 N GLN A 13 7.239 -2.809 36.723 1.00 0.00 N ATOM 174 CA GLN A 13 7.630 -2.638 35.325 1.00 0.00 C ATOM 175 C GLN A 13 8.959 -3.343 35.039 1.00 0.00 C ATOM 176 O GLN A 13 9.150 -3.900 33.958 1.00 0.00 O ATOM 177 CB GLN A 13 7.723 -1.148 34.948 1.00 0.00 C ATOM 178 CG GLN A 13 8.009 -1.022 33.451 1.00 0.00 C ATOM 179 CD GLN A 13 8.007 0.446 33.041 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.777 1.324 33.874 1.00 0.00 O ATOM 181 NE2 GLN A 13 8.247 0.768 31.800 1.00 0.00 N ATOM 0 H GLN A 13 7.188 -1.944 37.261 1.00 0.00 H new ATOM 0 HA GLN A 13 6.855 -3.096 34.710 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.791 -0.640 35.196 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.513 -0.664 35.523 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.974 -1.472 33.218 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.257 -1.568 32.882 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.437 0.040 31.112 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.244 1.748 31.518 1.00 0.00 H new ATOM 190 N ARG A 14 9.877 -3.315 36.006 1.00 0.00 N ATOM 191 CA ARG A 14 11.180 -3.956 35.823 1.00 0.00 C ATOM 192 C ARG A 14 11.018 -5.459 35.585 1.00 0.00 C ATOM 193 O ARG A 14 11.751 -6.046 34.790 1.00 0.00 O ATOM 194 CB ARG A 14 12.104 -3.696 37.031 1.00 0.00 C ATOM 195 CG ARG A 14 13.487 -4.295 36.757 1.00 0.00 C ATOM 196 CD ARG A 14 14.399 -4.038 37.958 1.00 0.00 C ATOM 197 NE ARG A 14 14.596 -2.604 38.146 1.00 0.00 N ATOM 198 CZ ARG A 14 15.502 -1.934 37.442 1.00 0.00 C ATOM 199 NH1 ARG A 14 15.658 -0.652 37.632 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 16.236 -2.558 36.562 1.00 0.00 N ATOM 0 H ARG A 14 9.746 -2.863 36.911 1.00 0.00 H new ATOM 0 HA ARG A 14 11.646 -3.516 34.941 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.190 -2.625 37.212 1.00 0.00 H new ATOM 0 HB3 ARG A 14 11.677 -4.138 37.931 1.00 0.00 H new ATOM 0 HG2 ARG A 14 13.402 -5.366 36.574 1.00 0.00 H new ATOM 0 HG3 ARG A 14 13.916 -3.851 35.859 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.960 -4.473 38.856 1.00 0.00 H new ATOM 0 HD3 ARG A 14 15.361 -4.527 37.804 1.00 0.00 H new ATOM 0 HE ARG A 14 14.027 -2.107 38.831 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.085 -0.165 38.321 1.00 0.00 H new ATOM 0 HH12 ARG A 14 16.353 -0.137 37.092 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.114 -3.560 36.415 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.932 -2.044 36.021 1.00 0.00 H new ATOM 214 N LEU A 15 10.065 -6.083 36.276 1.00 0.00 N ATOM 215 CA LEU A 15 9.846 -7.520 36.116 1.00 0.00 C ATOM 216 C LEU A 15 9.449 -7.846 34.674 1.00 0.00 C ATOM 217 O LEU A 15 9.884 -8.856 34.120 1.00 0.00 O ATOM 218 CB LEU A 15 8.780 -8.033 37.111 1.00 0.00 C ATOM 219 CG LEU A 15 8.556 -9.543 36.927 1.00 0.00 C ATOM 220 CD1 LEU A 15 9.863 -10.313 37.187 1.00 0.00 C ATOM 221 CD2 LEU A 15 7.481 -10.007 37.916 1.00 0.00 C ATOM 0 H LEU A 15 9.442 -5.626 36.941 1.00 0.00 H new ATOM 0 HA LEU A 15 10.782 -8.033 36.337 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.099 -7.828 38.133 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.843 -7.499 36.957 1.00 0.00 H new ATOM 0 HG LEU A 15 8.235 -9.739 35.904 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.689 -11.381 37.053 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.628 -9.979 36.486 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.199 -10.125 38.207 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.313 -11.077 37.795 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.812 -9.804 38.935 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.552 -9.470 37.723 1.00 0.00 H new ATOM 233 N LYS A 16 8.624 -6.994 34.064 1.00 0.00 N ATOM 234 CA LYS A 16 8.191 -7.223 32.689 1.00 0.00 C ATOM 235 C LYS A 16 9.346 -6.976 31.722 1.00 0.00 C ATOM 236 O LYS A 16 9.339 -7.467 30.593 1.00 0.00 O ATOM 237 CB LYS A 16 7.026 -6.288 32.335 1.00 0.00 C ATOM 238 CG LYS A 16 5.833 -6.507 33.282 1.00 0.00 C ATOM 239 CD LYS A 16 5.176 -7.873 33.032 1.00 0.00 C ATOM 240 CE LYS A 16 3.865 -7.950 33.819 1.00 0.00 C ATOM 241 NZ LYS A 16 3.224 -9.274 33.586 1.00 0.00 N1+ ATOM 0 H LYS A 16 8.247 -6.150 34.495 1.00 0.00 H new ATOM 0 HA LYS A 16 7.862 -8.259 32.602 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.357 -5.251 32.395 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.714 -6.464 31.305 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.169 -6.445 34.317 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.099 -5.714 33.137 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.984 -8.009 31.968 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.847 -8.675 33.340 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.058 -7.809 34.883 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.194 -7.149 33.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.333 -9.327 34.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.027 -9.391 32.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.864 -10.030 33.903 1.00 0.00 H new ATOM 255 N ASN A 17 10.339 -6.215 32.172 1.00 0.00 N ATOM 256 CA ASN A 17 11.498 -5.915 31.332 1.00 0.00 C ATOM 257 C ASN A 17 12.243 -7.197 30.961 1.00 0.00 C ATOM 258 O ASN A 17 12.768 -7.317 29.855 1.00 0.00 O ATOM 259 CB ASN A 17 12.452 -4.924 32.024 1.00 0.00 C ATOM 260 CG ASN A 17 13.501 -4.441 31.027 1.00 0.00 C ATOM 261 OD1 ASN A 17 13.209 -4.292 29.840 1.00 0.00 O ATOM 262 ND2 ASN A 17 14.712 -4.187 31.441 1.00 0.00 N ATOM 0 H ASN A 17 10.367 -5.798 33.102 1.00 0.00 H new ATOM 0 HA ASN A 17 11.130 -5.447 30.419 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.890 -4.076 32.415 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.937 -5.404 32.874 1.00 0.00 H new ATOM 0 HD21 ASN A 17 15.419 -3.864 30.781 1.00 0.00 H new ATOM 0 HD22 ASN A 17 14.951 -4.311 32.425 1.00 0.00 H new ATOM 269 N GLU A 18 12.289 -8.153 31.888 1.00 0.00 N ATOM 270 CA GLU A 18 12.979 -9.414 31.633 1.00 0.00 C ATOM 271 C GLU A 18 12.327 -10.160 30.468 1.00 0.00 C ATOM 272 O GLU A 18 13.013 -10.815 29.683 1.00 0.00 O ATOM 273 CB GLU A 18 12.991 -10.299 32.891 1.00 0.00 C ATOM 274 CG GLU A 18 13.914 -9.678 33.939 1.00 0.00 C ATOM 275 CD GLU A 18 13.819 -10.458 35.246 1.00 0.00 C ATOM 276 OE1 GLU A 18 12.926 -11.282 35.356 1.00 0.00 O ATOM 277 OE2 GLU A 18 14.639 -10.221 36.117 1.00 0.00 O1- ATOM 0 H GLU A 18 11.862 -8.079 32.811 1.00 0.00 H new ATOM 0 HA GLU A 18 14.010 -9.183 31.366 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.982 -10.396 33.291 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.332 -11.303 32.639 1.00 0.00 H new ATOM 0 HG2 GLU A 18 14.942 -9.682 33.578 1.00 0.00 H new ATOM 0 HG3 GLU A 18 13.639 -8.637 34.107 1.00 0.00 H new ATOM 284 N ARG A 19 11.000 -10.062 30.358 1.00 0.00 N ATOM 285 CA ARG A 19 10.280 -10.741 29.279 1.00 0.00 C ATOM 286 C ARG A 19 10.242 -9.864 28.031 1.00 0.00 C ATOM 287 O ARG A 19 9.528 -8.863 27.985 1.00 0.00 O ATOM 288 CB ARG A 19 8.844 -11.055 29.727 1.00 0.00 C ATOM 289 CG ARG A 19 8.098 -11.803 28.619 1.00 0.00 C ATOM 290 CD ARG A 19 6.695 -12.161 29.114 1.00 0.00 C ATOM 291 NE ARG A 19 5.937 -12.830 28.063 1.00 0.00 N ATOM 292 CZ ARG A 19 6.078 -14.131 27.831 1.00 0.00 C ATOM 293 NH1 ARG A 19 5.374 -14.707 26.896 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 6.924 -14.831 28.537 1.00 0.00 N ATOM 0 H ARG A 19 10.409 -9.526 30.994 1.00 0.00 H new ATOM 0 HA ARG A 19 10.801 -11.670 29.045 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.862 -11.658 30.635 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.320 -10.130 29.969 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.034 -11.184 27.724 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.642 -12.707 28.343 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.766 -12.809 29.988 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.172 -11.258 29.428 1.00 0.00 H new ATOM 0 HE ARG A 19 5.286 -12.289 27.495 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.715 -14.159 26.343 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.482 -15.705 26.718 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.476 -14.379 29.266 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.033 -15.830 28.360 1.00 0.00 H new ATOM 308 N HIS A 20 11.011 -10.253 27.013 1.00 0.00 N ATOM 309 CA HIS A 20 11.050 -9.498 25.763 1.00 0.00 C ATOM 310 C HIS A 20 9.879 -9.886 24.867 1.00 0.00 C ATOM 311 O HIS A 20 9.579 -9.203 23.889 1.00 0.00 O ATOM 312 CB HIS A 20 12.367 -9.767 25.032 1.00 0.00 C ATOM 313 CG HIS A 20 12.459 -11.226 24.678 1.00 0.00 C ATOM 314 ND1 HIS A 20 12.791 -12.194 25.612 1.00 0.00 N ATOM 315 CD2 HIS A 20 12.268 -11.896 23.494 1.00 0.00 C ATOM 316 CE1 HIS A 20 12.790 -13.383 24.982 1.00 0.00 C ATOM 317 NE2 HIS A 20 12.478 -13.258 23.689 1.00 0.00 N ATOM 0 H HIS A 20 11.610 -11.079 27.030 1.00 0.00 H new ATOM 0 HA HIS A 20 10.976 -8.436 25.998 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.424 -9.159 24.129 1.00 0.00 H new ATOM 0 HB3 HIS A 20 13.209 -9.482 25.662 1.00 0.00 H new ATOM 0 HD2 HIS A 20 11.996 -11.436 22.555 1.00 0.00 H new ATOM 0 HE1 HIS A 20 13.014 -14.324 25.463 1.00 0.00 H new ATOM 0 HE2 HIS A 20 12.409 -14.001 22.994 1.00 0.00 H new ATOM 325 N GLU A 21 9.220 -10.988 25.214 1.00 0.00 N ATOM 326 CA GLU A 21 8.076 -11.459 24.435 1.00 0.00 C ATOM 327 C GLU A 21 6.917 -10.468 24.522 1.00 0.00 C ATOM 328 O GLU A 21 6.179 -10.280 23.554 1.00 0.00 O ATOM 329 CB GLU A 21 7.628 -12.858 24.894 1.00 0.00 C ATOM 330 CG GLU A 21 8.674 -13.894 24.466 1.00 0.00 C ATOM 331 CD GLU A 21 8.352 -15.251 25.081 1.00 0.00 C ATOM 332 OE1 GLU A 21 7.534 -15.293 25.983 1.00 0.00 O ATOM 333 OE2 GLU A 21 8.930 -16.231 24.639 1.00 0.00 O1- ATOM 0 H GLU A 21 9.454 -11.567 26.020 1.00 0.00 H new ATOM 0 HA GLU A 21 8.390 -11.532 23.394 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.505 -12.875 25.977 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.659 -13.102 24.459 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.694 -13.974 23.379 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.667 -13.571 24.780 1.00 0.00 H new ATOM 340 N GLU A 22 6.758 -9.834 25.683 1.00 0.00 N ATOM 341 CA GLU A 22 5.678 -8.867 25.871 1.00 0.00 C ATOM 342 C GLU A 22 5.831 -7.698 24.894 1.00 0.00 C ATOM 343 O GLU A 22 4.839 -7.182 24.380 1.00 0.00 O ATOM 344 CB GLU A 22 5.633 -8.353 27.323 1.00 0.00 C ATOM 345 CG GLU A 22 4.449 -7.396 27.491 1.00 0.00 C ATOM 346 CD GLU A 22 4.359 -6.934 28.940 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.195 -7.348 29.726 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.455 -6.172 29.243 1.00 0.00 O1- ATOM 0 H GLU A 22 7.355 -9.970 26.498 1.00 0.00 H new ATOM 0 HA GLU A 22 4.735 -9.374 25.666 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.538 -9.191 28.014 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.564 -7.842 27.568 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.569 -6.536 26.832 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.524 -7.893 27.200 1.00 0.00 H new ATOM 355 N ALA A 23 7.071 -7.281 24.640 1.00 0.00 N ATOM 356 CA ALA A 23 7.311 -6.168 23.723 1.00 0.00 C ATOM 357 C ALA A 23 6.780 -6.500 22.327 1.00 0.00 C ATOM 358 O ALA A 23 6.254 -5.628 21.636 1.00 0.00 O ATOM 359 CB ALA A 23 8.808 -5.810 23.650 1.00 0.00 C ATOM 0 H ALA A 23 7.912 -7.689 25.049 1.00 0.00 H new ATOM 0 HA ALA A 23 6.776 -5.301 24.110 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.950 -4.979 22.959 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.162 -5.524 24.640 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.372 -6.674 23.299 1.00 0.00 H new ATOM 365 N GLU A 24 6.908 -7.762 21.916 1.00 0.00 N ATOM 366 CA GLU A 24 6.421 -8.171 20.600 1.00 0.00 C ATOM 367 C GLU A 24 4.903 -8.001 20.516 1.00 0.00 C ATOM 368 O GLU A 24 4.375 -7.634 19.467 1.00 0.00 O ATOM 369 CB GLU A 24 6.816 -9.625 20.283 1.00 0.00 C ATOM 370 CG GLU A 24 8.324 -9.705 20.024 1.00 0.00 C ATOM 371 CD GLU A 24 8.756 -11.163 19.906 1.00 0.00 C ATOM 372 OE1 GLU A 24 7.972 -12.024 20.273 1.00 0.00 O ATOM 373 OE2 GLU A 24 9.862 -11.398 19.450 1.00 0.00 O1- ATOM 0 H GLU A 24 7.337 -8.507 22.465 1.00 0.00 H new ATOM 0 HA GLU A 24 6.889 -7.527 19.856 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.545 -10.275 21.115 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.268 -9.979 19.410 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.573 -9.168 19.109 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.867 -9.221 20.836 1.00 0.00 H new ATOM 380 N LEU A 25 4.210 -8.266 21.623 1.00 0.00 N ATOM 381 CA LEU A 25 2.754 -8.129 21.651 1.00 0.00 C ATOM 382 C LEU A 25 2.348 -6.683 21.364 1.00 0.00 C ATOM 383 O LEU A 25 1.340 -6.435 20.699 1.00 0.00 O ATOM 384 CB LEU A 25 2.176 -8.603 23.003 1.00 0.00 C ATOM 385 CG LEU A 25 0.646 -8.451 23.015 1.00 0.00 C ATOM 386 CD1 LEU A 25 0.013 -9.297 21.898 1.00 0.00 C ATOM 387 CD2 LEU A 25 0.115 -8.917 24.375 1.00 0.00 C ATOM 0 H LEU A 25 4.627 -8.573 22.502 1.00 0.00 H new ATOM 0 HA LEU A 25 2.338 -8.766 20.870 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.446 -9.645 23.176 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.612 -8.022 23.816 1.00 0.00 H new ATOM 0 HG LEU A 25 0.386 -7.406 22.847 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.070 -9.178 21.921 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.394 -8.967 20.931 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.266 -10.347 22.049 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.970 -8.814 24.397 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.384 -9.962 24.532 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.553 -8.307 25.165 1.00 0.00 H new ATOM 399 N GLU A 26 3.129 -5.730 21.870 1.00 0.00 N ATOM 400 CA GLU A 26 2.827 -4.315 21.658 1.00 0.00 C ATOM 401 C GLU A 26 2.808 -3.987 20.164 1.00 0.00 C ATOM 402 O GLU A 26 2.017 -3.157 19.718 1.00 0.00 O ATOM 403 CB GLU A 26 3.841 -3.414 22.391 1.00 0.00 C ATOM 404 CG GLU A 26 3.444 -1.946 22.211 1.00 0.00 C ATOM 405 CD GLU A 26 4.403 -1.050 22.987 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.308 -1.581 23.609 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.218 0.155 22.948 1.00 0.00 O1- ATOM 0 H GLU A 26 3.967 -5.908 22.424 1.00 0.00 H new ATOM 0 HA GLU A 26 1.838 -4.119 22.072 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.868 -3.667 23.451 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.843 -3.582 21.997 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.462 -1.683 21.153 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.424 -1.791 22.561 1.00 0.00 H new ATOM 414 N ARG A 27 3.682 -4.632 19.394 1.00 0.00 N ATOM 415 CA ARG A 27 3.740 -4.378 17.954 1.00 0.00 C ATOM 416 C ARG A 27 2.387 -4.689 17.307 1.00 0.00 C ATOM 417 O ARG A 27 1.947 -3.968 16.410 1.00 0.00 O ATOM 418 CB ARG A 27 4.875 -5.204 17.296 1.00 0.00 C ATOM 419 CG ARG A 27 4.918 -4.998 15.767 1.00 0.00 C ATOM 420 CD ARG A 27 5.370 -3.574 15.422 1.00 0.00 C ATOM 421 NE ARG A 27 6.626 -3.266 16.098 1.00 0.00 N ATOM 422 CZ ARG A 27 7.788 -3.697 15.618 1.00 0.00 C ATOM 423 NH1 ARG A 27 8.900 -3.408 16.239 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 7.819 -4.415 14.527 1.00 0.00 N ATOM 0 H ARG A 27 4.350 -5.324 19.734 1.00 0.00 H new ATOM 0 HA ARG A 27 3.962 -3.323 17.795 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.833 -4.916 17.729 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.731 -6.262 17.517 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.600 -5.720 15.317 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.931 -5.184 15.343 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.495 -3.476 14.344 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.603 -2.859 15.720 1.00 0.00 H new ATOM 0 HE ARG A 27 6.612 -2.711 16.953 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.877 -2.851 17.093 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.791 -3.739 15.870 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.951 -4.645 14.043 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.711 -4.745 14.159 1.00 0.00 H new ATOM 438 N LEU A 28 1.725 -5.754 17.761 1.00 0.00 N ATOM 439 CA LEU A 28 0.424 -6.120 17.202 1.00 0.00 C ATOM 440 C LEU A 28 -0.602 -5.018 17.461 1.00 0.00 C ATOM 441 O LEU A 28 -1.462 -4.754 16.619 1.00 0.00 O ATOM 442 CB LEU A 28 -0.080 -7.456 17.780 1.00 0.00 C ATOM 443 CG LEU A 28 0.714 -8.618 17.171 1.00 0.00 C ATOM 444 CD1 LEU A 28 2.191 -8.508 17.566 1.00 0.00 C ATOM 445 CD2 LEU A 28 0.140 -9.942 17.685 1.00 0.00 C ATOM 0 H LEU A 28 2.061 -6.369 18.502 1.00 0.00 H new ATOM 0 HA LEU A 28 0.551 -6.241 16.126 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.029 -7.458 18.865 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.142 -7.578 17.566 1.00 0.00 H new ATOM 0 HG LEU A 28 0.636 -8.580 16.084 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.747 -9.337 17.129 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.597 -7.565 17.199 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.281 -8.543 18.652 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.700 -10.773 17.256 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.218 -9.975 18.772 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.907 -10.022 17.394 1.00 0.00 H new ATOM 457 N LYS A 29 -0.514 -4.375 18.625 1.00 0.00 N ATOM 458 CA LYS A 29 -1.452 -3.305 18.963 1.00 0.00 C ATOM 459 C LYS A 29 -1.347 -2.166 17.947 1.00 0.00 C ATOM 460 O LYS A 29 -2.357 -1.568 17.574 1.00 0.00 O ATOM 461 CB LYS A 29 -1.211 -2.783 20.395 1.00 0.00 C ATOM 462 CG LYS A 29 -2.238 -1.693 20.726 1.00 0.00 C ATOM 463 CD LYS A 29 -2.024 -1.214 22.163 1.00 0.00 C ATOM 464 CE LYS A 29 -3.012 -0.088 22.477 1.00 0.00 C ATOM 465 NZ LYS A 29 -4.405 -0.610 22.389 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.186 -4.572 19.340 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.462 -3.714 18.925 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.292 -3.602 21.110 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.201 -2.383 20.482 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.135 -0.858 20.033 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.249 -2.082 20.607 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.166 -2.041 22.858 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.001 -0.861 22.292 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.823 0.308 23.475 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.876 0.736 21.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.053 0.046 22.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.680 -0.698 21.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.456 -1.543 22.846 1.00 0.00 H new ATOM 479 N SER A 30 -0.127 -1.864 17.503 1.00 0.00 N ATOM 480 CA SER A 30 0.074 -0.792 16.533 1.00 0.00 C ATOM 481 C SER A 30 -0.653 -1.101 15.222 1.00 0.00 C ATOM 482 O SER A 30 -1.189 -0.203 14.578 1.00 0.00 O ATOM 483 CB SER A 30 1.570 -0.560 16.274 1.00 0.00 C ATOM 484 OG SER A 30 2.179 -0.078 17.465 1.00 0.00 O ATOM 0 H SER A 30 0.726 -2.341 17.796 1.00 0.00 H new ATOM 0 HA SER A 30 -0.347 0.122 16.953 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.045 -1.489 15.958 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.705 0.158 15.465 1.00 0.00 H new ATOM 0 HG SER A 30 3.135 0.071 17.307 1.00 0.00 H new ATOM 490 N GLU A 31 -0.666 -2.376 14.827 1.00 0.00 N ATOM 491 CA GLU A 31 -1.336 -2.767 13.588 1.00 0.00 C ATOM 492 C GLU A 31 -2.832 -2.443 13.671 1.00 0.00 C ATOM 493 O GLU A 31 -3.440 -2.036 12.681 1.00 0.00 O ATOM 494 CB GLU A 31 -1.125 -4.265 13.289 1.00 0.00 C ATOM 495 CG GLU A 31 -1.794 -4.638 11.958 1.00 0.00 C ATOM 496 CD GLU A 31 -1.143 -3.877 10.808 1.00 0.00 C ATOM 497 OE1 GLU A 31 -0.023 -3.426 10.979 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.775 -3.755 9.771 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.228 -3.143 15.338 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.896 -2.197 12.770 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.059 -4.488 13.244 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.543 -4.867 14.096 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.708 -5.711 11.788 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.858 -4.406 12.000 1.00 0.00 H new ATOM 505 N ALA A 32 -3.421 -2.637 14.853 1.00 0.00 N ATOM 506 CA ALA A 32 -4.848 -2.370 15.042 1.00 0.00 C ATOM 507 C ALA A 32 -5.163 -0.893 14.806 1.00 0.00 C ATOM 508 O ALA A 32 -6.303 -0.535 14.511 1.00 0.00 O ATOM 509 CB ALA A 32 -5.294 -2.767 16.457 1.00 0.00 C ATOM 0 H ALA A 32 -2.938 -2.974 15.686 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.394 -2.970 14.314 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.358 -2.560 16.575 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.112 -3.831 16.611 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.729 -2.193 17.191 1.00 0.00 H new ATOM 515 N ALA A 33 -4.151 -0.040 14.943 1.00 0.00 N ATOM 516 CA ALA A 33 -4.349 1.398 14.747 1.00 0.00 C ATOM 517 C ALA A 33 -4.826 1.691 13.326 1.00 0.00 C ATOM 518 O ALA A 33 -5.540 2.668 13.095 1.00 0.00 O ATOM 519 CB ALA A 33 -3.060 2.182 15.037 1.00 0.00 C ATOM 0 H ALA A 33 -3.198 -0.311 15.185 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.116 1.722 15.451 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.239 3.246 14.883 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.755 2.011 16.069 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.271 1.846 14.365 1.00 0.00 H new ATOM 525 N ASP A 34 -4.435 0.846 12.375 1.00 0.00 N ATOM 526 CA ASP A 34 -4.842 1.041 10.987 1.00 0.00 C ATOM 527 C ASP A 34 -6.364 0.979 10.863 1.00 0.00 C ATOM 528 O ASP A 34 -6.958 1.709 10.070 1.00 0.00 O ATOM 529 CB ASP A 34 -4.190 -0.008 10.067 1.00 0.00 C ATOM 530 CG ASP A 34 -2.699 0.279 9.927 1.00 0.00 C ATOM 531 OD1 ASP A 34 -2.284 1.361 10.310 1.00 0.00 O ATOM 532 OD2 ASP A 34 -1.993 -0.589 9.441 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.845 0.030 12.537 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.503 2.028 10.673 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.340 -1.007 10.477 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.666 0.009 9.087 1.00 0.00 H new ATOM 537 N HIS A 35 -6.994 0.109 11.652 1.00 0.00 N ATOM 538 CA HIS A 35 -8.448 -0.021 11.613 1.00 0.00 C ATOM 539 C HIS A 35 -9.120 1.299 11.994 1.00 0.00 C ATOM 540 O HIS A 35 -10.130 1.680 11.401 1.00 0.00 O ATOM 541 CB HIS A 35 -8.935 -1.156 12.534 1.00 0.00 C ATOM 542 CG HIS A 35 -10.437 -1.216 12.497 1.00 0.00 C ATOM 543 ND1 HIS A 35 -11.130 -1.685 11.393 1.00 0.00 N ATOM 544 CD2 HIS A 35 -11.391 -0.868 13.419 1.00 0.00 C ATOM 545 CE1 HIS A 35 -12.443 -1.610 11.677 1.00 0.00 C ATOM 546 NE2 HIS A 35 -12.658 -1.117 12.899 1.00 0.00 N ATOM 0 H HIS A 35 -6.527 -0.508 12.317 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.729 -0.273 10.590 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.513 -2.108 12.211 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.591 -0.985 13.554 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.190 -0.462 14.400 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -13.228 -1.912 10.999 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.557 -0.957 13.354 1.00 0.00 H new ATOM 554 N ASP A 36 -8.559 2.000 12.980 1.00 0.00 N ATOM 555 CA ASP A 36 -9.129 3.275 13.410 1.00 0.00 C ATOM 556 C ASP A 36 -9.122 4.283 12.259 1.00 0.00 C ATOM 557 O ASP A 36 -10.052 5.076 12.116 1.00 0.00 O ATOM 558 CB ASP A 36 -8.373 3.845 14.625 1.00 0.00 C ATOM 559 CG ASP A 36 -9.046 5.128 15.099 1.00 0.00 C ATOM 560 OD1 ASP A 36 -9.958 5.580 14.424 1.00 0.00 O ATOM 561 OD2 ASP A 36 -8.642 5.640 16.130 1.00 0.00 O1- ATOM 0 H ASP A 36 -7.723 1.712 13.489 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.161 3.093 13.710 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.358 3.112 15.432 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.336 4.046 14.358 1.00 0.00 H new ATOM 566 N LYS A 37 -8.071 4.249 11.440 1.00 0.00 N ATOM 567 CA LYS A 37 -7.969 5.171 10.312 1.00 0.00 C ATOM 568 C LYS A 37 -9.121 4.949 9.330 1.00 0.00 C ATOM 569 O LYS A 37 -9.634 5.901 8.743 1.00 0.00 O ATOM 570 CB LYS A 37 -6.619 5.010 9.595 1.00 0.00 C ATOM 571 CG LYS A 37 -5.500 5.524 10.503 1.00 0.00 C ATOM 572 CD LYS A 37 -4.153 5.362 9.798 1.00 0.00 C ATOM 573 CE LYS A 37 -3.040 5.917 10.689 1.00 0.00 C ATOM 574 NZ LYS A 37 -2.980 5.131 11.953 1.00 0.00 N1+ ATOM 0 H LYS A 37 -7.288 3.602 11.535 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.033 6.188 10.700 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.449 3.962 9.346 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.624 5.564 8.656 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.670 6.572 10.749 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.499 4.973 11.443 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.969 4.310 9.581 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.165 5.887 8.843 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.083 5.865 10.170 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.226 6.968 10.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.056 5.276 12.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.735 5.447 12.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.107 4.121 11.740 1.00 0.00 H new ATOM 588 N LYS A 38 -9.524 3.689 9.154 1.00 0.00 N ATOM 589 CA LYS A 38 -10.616 3.375 8.235 1.00 0.00 C ATOM 590 C LYS A 38 -11.924 3.993 8.726 1.00 0.00 C ATOM 591 O LYS A 38 -12.807 4.308 7.928 1.00 0.00 O ATOM 592 CB LYS A 38 -10.780 1.855 8.094 1.00 0.00 C ATOM 593 CG LYS A 38 -9.562 1.281 7.367 1.00 0.00 C ATOM 594 CD LYS A 38 -9.716 -0.236 7.227 1.00 0.00 C ATOM 595 CE LYS A 38 -8.499 -0.806 6.499 1.00 0.00 C ATOM 596 NZ LYS A 38 -8.644 -2.284 6.371 1.00 0.00 N1+ ATOM 0 H LYS A 38 -9.118 2.882 9.628 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.371 3.796 7.260 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.881 1.396 9.077 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.690 1.626 7.540 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.464 1.739 6.383 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.652 1.515 7.920 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.813 -0.695 8.211 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.626 -0.471 6.675 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.407 -0.352 5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.588 -0.565 7.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.816 -2.672 5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.712 -2.709 7.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.505 -2.503 5.830 1.00 0.00 H new ATOM 610 N GLU A 39 -12.044 4.167 10.039 1.00 0.00 N ATOM 611 CA GLU A 39 -13.255 4.753 10.611 1.00 0.00 C ATOM 612 C GLU A 39 -13.446 6.183 10.103 1.00 0.00 C ATOM 613 O GLU A 39 -14.572 6.609 9.846 1.00 0.00 O ATOM 614 CB GLU A 39 -13.216 4.725 12.152 1.00 0.00 C ATOM 615 CG GLU A 39 -14.527 5.291 12.706 1.00 0.00 C ATOM 616 CD GLU A 39 -14.532 5.197 14.228 1.00 0.00 C ATOM 617 OE1 GLU A 39 -13.555 4.713 14.776 1.00 0.00 O ATOM 618 OE2 GLU A 39 -15.512 5.612 14.825 1.00 0.00 O1- ATOM 0 H GLU A 39 -11.328 3.915 10.721 1.00 0.00 H new ATOM 0 HA GLU A 39 -14.105 4.151 10.289 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -13.071 3.704 12.504 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.372 5.311 12.516 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.644 6.330 12.397 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -15.373 4.739 12.296 1.00 0.00 H new ATOM 625 N ALA A 40 -12.346 6.925 9.962 1.00 0.00 N ATOM 626 CA ALA A 40 -12.429 8.305 9.485 1.00 0.00 C ATOM 627 C ALA A 40 -12.997 8.350 8.066 1.00 0.00 C ATOM 628 O ALA A 40 -13.594 9.347 7.662 1.00 0.00 O ATOM 629 CB ALA A 40 -11.050 8.984 9.512 1.00 0.00 C ATOM 0 H ALA A 40 -11.401 6.599 10.168 1.00 0.00 H new ATOM 0 HA ALA A 40 -13.097 8.847 10.155 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.142 10.009 9.152 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.668 8.991 10.533 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.361 8.435 8.870 1.00 0.00 H new ATOM 635 N GLU A 41 -12.810 7.266 7.316 1.00 0.00 N ATOM 636 CA GLU A 41 -13.315 7.208 5.945 1.00 0.00 C ATOM 637 C GLU A 41 -14.840 7.325 5.933 1.00 0.00 C ATOM 638 O GLU A 41 -15.410 7.964 5.049 1.00 0.00 O ATOM 639 CB GLU A 41 -12.866 5.913 5.236 1.00 0.00 C ATOM 640 CG GLU A 41 -13.363 5.924 3.789 1.00 0.00 C ATOM 641 CD GLU A 41 -12.867 4.680 3.060 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.183 3.885 3.685 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.179 4.538 1.890 1.00 0.00 O1- ATOM 0 H GLU A 41 -12.320 6.427 7.628 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.894 8.051 5.397 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.779 5.832 5.258 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -13.261 5.043 5.761 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.452 5.957 3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.008 6.820 3.280 1.00 0.00 H new ATOM 650 N ARG A 42 -15.500 6.708 6.913 1.00 0.00 N ATOM 651 CA ARG A 42 -16.957 6.763 6.984 1.00 0.00 C ATOM 652 C ARG A 42 -17.435 8.204 7.182 1.00 0.00 C ATOM 653 O ARG A 42 -18.470 8.599 6.646 1.00 0.00 O ATOM 654 CB ARG A 42 -17.485 5.867 8.116 1.00 0.00 C ATOM 655 CG ARG A 42 -17.264 4.399 7.745 1.00 0.00 C ATOM 656 CD ARG A 42 -17.774 3.504 8.875 1.00 0.00 C ATOM 657 NE ARG A 42 -17.553 2.100 8.542 1.00 0.00 N ATOM 658 CZ ARG A 42 -18.405 1.435 7.768 1.00 0.00 C ATOM 659 NH1 ARG A 42 -18.184 0.181 7.483 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -19.461 2.037 7.292 1.00 0.00 N ATOM 0 H ARG A 42 -15.055 6.172 7.658 1.00 0.00 H new ATOM 0 HA ARG A 42 -17.353 6.392 6.039 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.971 6.099 9.049 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -18.546 6.057 8.281 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -17.787 4.165 6.818 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -16.204 4.213 7.570 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -17.261 3.750 9.804 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -18.836 3.684 9.040 1.00 0.00 H new ATOM 0 HE ARG A 42 -16.731 1.621 8.909 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -17.358 -0.288 7.854 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -18.837 -0.330 6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -19.632 3.018 7.514 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -20.115 1.527 6.698 1.00 0.00 H new ATOM 674 N LYS A 43 -16.681 8.982 7.959 1.00 0.00 N ATOM 675 CA LYS A 43 -17.050 10.373 8.221 1.00 0.00 C ATOM 676 C LYS A 43 -16.902 11.219 6.958 1.00 0.00 C ATOM 677 O LYS A 43 -17.509 12.283 6.842 1.00 0.00 O ATOM 678 CB LYS A 43 -16.166 10.954 9.333 1.00 0.00 C ATOM 679 CG LYS A 43 -16.404 10.206 10.656 1.00 0.00 C ATOM 680 CD LYS A 43 -17.648 10.753 11.368 1.00 0.00 C ATOM 681 CE LYS A 43 -17.799 10.066 12.726 1.00 0.00 C ATOM 682 NZ LYS A 43 -16.616 10.377 13.577 1.00 0.00 N1+ ATOM 0 H LYS A 43 -15.820 8.677 8.414 1.00 0.00 H new ATOM 0 HA LYS A 43 -18.093 10.394 8.538 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -15.116 10.877 9.049 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -16.385 12.014 9.463 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -16.529 9.141 10.461 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -15.532 10.312 11.302 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -17.560 11.831 11.501 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -18.535 10.579 10.759 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -18.712 10.404 13.217 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -17.890 8.988 12.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -16.869 10.262 14.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -15.838 9.729 13.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -16.314 11.358 13.407 1.00 0.00 H new ATOM 696 N ALA A 44 -16.090 10.745 6.018 1.00 0.00 N ATOM 697 CA ALA A 44 -15.876 11.482 4.772 1.00 0.00 C ATOM 698 C ALA A 44 -17.190 11.634 4.012 1.00 0.00 C ATOM 699 O ALA A 44 -17.348 12.549 3.203 1.00 0.00 O ATOM 700 CB ALA A 44 -14.844 10.771 3.881 1.00 0.00 C ATOM 0 H ALA A 44 -15.575 9.867 6.090 1.00 0.00 H new ATOM 0 HA ALA A 44 -15.493 12.469 5.030 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -14.704 11.340 2.962 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -13.894 10.698 4.411 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -15.201 9.770 3.638 1.00 0.00 H new ATOM 706 N LEU A 45 -18.133 10.734 4.277 1.00 0.00 N ATOM 707 CA LEU A 45 -19.433 10.783 3.609 1.00 0.00 C ATOM 708 C LEU A 45 -20.162 12.084 3.953 1.00 0.00 C ATOM 709 O LEU A 45 -20.812 12.679 3.094 1.00 0.00 O ATOM 710 CB LEU A 45 -20.289 9.552 3.977 1.00 0.00 C ATOM 711 CG LEU A 45 -21.657 9.622 3.279 1.00 0.00 C ATOM 712 CD1 LEU A 45 -21.475 9.650 1.752 1.00 0.00 C ATOM 713 CD2 LEU A 45 -22.475 8.388 3.675 1.00 0.00 C ATOM 0 H LEU A 45 -18.025 9.969 4.943 1.00 0.00 H new ATOM 0 HA LEU A 45 -19.267 10.761 2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.770 8.639 3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -20.427 9.507 5.057 1.00 0.00 H new ATOM 0 HG LEU A 45 -22.175 10.531 3.585 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -22.451 9.700 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.887 10.524 1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.957 8.746 1.431 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -23.449 8.425 3.187 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -21.947 7.486 3.364 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -22.612 8.374 4.756 1.00 0.00 H new ATOM 725 N GLU A 46 -20.054 12.527 5.207 1.00 0.00 N ATOM 726 CA GLU A 46 -20.717 13.759 5.624 1.00 0.00 C ATOM 727 C GLU A 46 -20.167 14.954 4.843 1.00 0.00 C ATOM 728 O GLU A 46 -20.911 15.872 4.497 1.00 0.00 O ATOM 729 CB GLU A 46 -20.553 13.988 7.137 1.00 0.00 C ATOM 730 CG GLU A 46 -21.383 12.952 7.898 1.00 0.00 C ATOM 731 CD GLU A 46 -21.099 13.056 9.393 1.00 0.00 C ATOM 732 OE1 GLU A 46 -20.153 13.737 9.750 1.00 0.00 O ATOM 733 OE2 GLU A 46 -21.833 12.453 10.158 1.00 0.00 O1- ATOM 0 H GLU A 46 -19.522 12.058 5.940 1.00 0.00 H new ATOM 0 HA GLU A 46 -21.781 13.660 5.408 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -19.503 13.906 7.417 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -20.876 14.995 7.401 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -22.444 13.113 7.709 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -21.144 11.950 7.542 1.00 0.00 H new