USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 387 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 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 105 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 106 SER OG : rot 180:sc= 0 USER MOD Single : A 107 GLN : amide:sc=-0.000551 X(o=-0.00055,f=0) USER MOD Single : A 108 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 114 LYS NZ :NH3+ -156:sc= -0.121 (180deg=-0.539) USER MOD Single : A 121 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 124 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 125 ASN : amide:sc= -0.0428 X(o=-0.043,f=0) USER MOD Single : A 128 SER OG : rot 180:sc= 0 USER MOD Single : A 132 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 133 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N ASP A 89 12.284 9.047 0.896 1.00 0.00 N ATOM 21 CA ASP A 89 13.118 7.851 0.911 1.00 0.00 C ATOM 22 C ASP A 89 12.435 6.703 0.176 1.00 0.00 C ATOM 23 O ASP A 89 11.431 6.164 0.641 1.00 0.00 O ATOM 24 CB ASP A 89 13.429 7.438 2.350 1.00 0.00 C ATOM 25 CG ASP A 89 14.629 8.172 2.916 1.00 0.00 C ATOM 26 OD1 ASP A 89 14.895 9.308 2.470 1.00 0.00 O ATOM 27 OD2 ASP A 89 15.302 7.610 3.805 1.00 0.00 O ATOM 0 HA ASP A 89 14.051 8.083 0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 89 12.559 7.632 2.977 1.00 0.00 H new ATOM 0 HB3 ASP A 89 13.614 6.364 2.385 1.00 0.00 H new ATOM 32 N VAL A 90 12.985 6.334 -0.977 1.00 0.00 N ATOM 33 CA VAL A 90 12.428 5.249 -1.777 1.00 0.00 C ATOM 34 C VAL A 90 12.392 3.946 -0.987 1.00 0.00 C ATOM 35 O VAL A 90 11.448 3.164 -1.102 1.00 0.00 O ATOM 36 CB VAL A 90 13.239 5.032 -3.069 1.00 0.00 C ATOM 37 CG1 VAL A 90 12.604 3.943 -3.920 1.00 0.00 C ATOM 38 CG2 VAL A 90 13.355 6.332 -3.850 1.00 0.00 C ATOM 0 H VAL A 90 13.815 6.770 -1.378 1.00 0.00 H new ATOM 0 HA VAL A 90 11.411 5.539 -2.040 1.00 0.00 H new ATOM 0 HB VAL A 90 14.244 4.708 -2.797 1.00 0.00 H new ATOM 0 HG11 VAL A 90 13.190 3.803 -4.828 1.00 0.00 H new ATOM 0 HG12 VAL A 90 12.579 3.010 -3.357 1.00 0.00 H new ATOM 0 HG13 VAL A 90 11.588 4.235 -4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 90 13.931 6.160 -4.759 1.00 0.00 H new ATOM 0 HG22 VAL A 90 12.359 6.688 -4.113 1.00 0.00 H new ATOM 0 HG23 VAL A 90 13.858 7.080 -3.238 1.00 0.00 H new ATOM 48 N LEU A 91 13.426 3.718 -0.185 1.00 0.00 N ATOM 49 CA LEU A 91 13.513 2.509 0.627 1.00 0.00 C ATOM 50 C LEU A 91 12.311 2.390 1.556 1.00 0.00 C ATOM 51 O LEU A 91 11.717 1.319 1.686 1.00 0.00 O ATOM 52 CB LEU A 91 14.807 2.511 1.443 1.00 0.00 C ATOM 53 CG LEU A 91 15.168 1.195 2.131 1.00 0.00 C ATOM 54 CD1 LEU A 91 16.673 0.977 2.110 1.00 0.00 C ATOM 55 CD2 LEU A 91 14.644 1.178 3.560 1.00 0.00 C ATOM 0 H LEU A 91 14.216 4.354 -0.079 1.00 0.00 H new ATOM 0 HA LEU A 91 13.516 1.650 -0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 91 15.629 2.790 0.783 1.00 0.00 H new ATOM 0 HB3 LEU A 91 14.732 3.287 2.204 1.00 0.00 H new ATOM 0 HG LEU A 91 14.696 0.380 1.583 1.00 0.00 H new ATOM 0 HD11 LEU A 91 16.911 0.035 2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 91 17.021 0.943 1.078 1.00 0.00 H new ATOM 0 HD13 LEU A 91 17.167 1.796 2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 91 14.910 0.233 4.034 1.00 0.00 H new ATOM 0 HD22 LEU A 91 15.086 2.002 4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 91 13.559 1.286 3.551 1.00 0.00 H new ATOM 67 N ARG A 92 11.956 3.497 2.201 1.00 0.00 N ATOM 68 CA ARG A 92 10.823 3.516 3.119 1.00 0.00 C ATOM 69 C ARG A 92 9.520 3.226 2.381 1.00 0.00 C ATOM 70 O ARG A 92 8.684 2.456 2.854 1.00 0.00 O ATOM 71 CB ARG A 92 10.732 4.872 3.822 1.00 0.00 C ATOM 72 CG ARG A 92 10.665 4.769 5.337 1.00 0.00 C ATOM 73 CD ARG A 92 9.282 5.128 5.858 1.00 0.00 C ATOM 74 NE ARG A 92 9.202 6.522 6.285 1.00 0.00 N ATOM 75 CZ ARG A 92 8.167 7.032 6.941 1.00 0.00 C ATOM 76 NH1 ARG A 92 7.129 6.265 7.246 1.00 0.00 N ATOM 77 NH2 ARG A 92 8.168 8.311 7.295 1.00 0.00 N ATOM 0 H ARG A 92 12.436 4.392 2.105 1.00 0.00 H new ATOM 0 HA ARG A 92 10.979 2.737 3.865 1.00 0.00 H new ATOM 0 HB2 ARG A 92 11.597 5.474 3.545 1.00 0.00 H new ATOM 0 HB3 ARG A 92 9.848 5.400 3.463 1.00 0.00 H new ATOM 0 HG2 ARG A 92 10.920 3.755 5.646 1.00 0.00 H new ATOM 0 HG3 ARG A 92 11.406 5.433 5.781 1.00 0.00 H new ATOM 0 HD2 ARG A 92 8.542 4.945 5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 92 9.030 4.477 6.696 1.00 0.00 H new ATOM 0 HE ARG A 92 9.985 7.138 6.067 1.00 0.00 H new ATOM 0 HH11 ARG A 92 7.125 5.281 6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 92 6.335 6.659 7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 92 8.965 8.904 7.063 1.00 0.00 H new ATOM 0 HH22 ARG A 92 7.372 8.701 7.799 1.00 0.00 H new ATOM 91 N ALA A 93 9.353 3.848 1.217 1.00 0.00 N ATOM 92 CA ALA A 93 8.153 3.655 0.414 1.00 0.00 C ATOM 93 C ALA A 93 8.043 2.214 -0.071 1.00 0.00 C ATOM 94 O ALA A 93 6.944 1.677 -0.212 1.00 0.00 O ATOM 95 CB ALA A 93 8.150 4.614 -0.767 1.00 0.00 C ATOM 0 H ALA A 93 10.034 4.489 0.810 1.00 0.00 H new ATOM 0 HA ALA A 93 7.287 3.866 1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 93 7.248 4.459 -1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 93 8.173 5.641 -0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 93 9.027 4.430 -1.387 1.00 0.00 H new ATOM 101 N LYS A 94 9.189 1.592 -0.327 1.00 0.00 N ATOM 102 CA LYS A 94 9.223 0.212 -0.797 1.00 0.00 C ATOM 103 C LYS A 94 8.627 -0.732 0.243 1.00 0.00 C ATOM 104 O LYS A 94 7.702 -1.489 -0.050 1.00 0.00 O ATOM 105 CB LYS A 94 10.660 -0.205 -1.115 1.00 0.00 C ATOM 106 CG LYS A 94 10.821 -0.838 -2.488 1.00 0.00 C ATOM 107 CD LYS A 94 12.066 -0.329 -3.194 1.00 0.00 C ATOM 108 CE LYS A 94 13.236 -1.286 -3.018 1.00 0.00 C ATOM 109 NZ LYS A 94 14.266 -1.103 -4.079 1.00 0.00 N ATOM 0 H LYS A 94 10.107 2.022 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 94 8.624 0.149 -1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 94 11.306 0.670 -1.050 1.00 0.00 H new ATOM 0 HB3 LYS A 94 11.001 -0.910 -0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 94 10.877 -1.922 -2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 94 9.942 -0.620 -3.095 1.00 0.00 H new ATOM 0 HD2 LYS A 94 11.857 -0.200 -4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 94 12.334 0.652 -2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 94 13.690 -1.129 -2.040 1.00 0.00 H new ATOM 0 HE3 LYS A 94 12.872 -2.313 -3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 15.046 -1.773 -3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 13.839 -1.278 -5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 14.632 -0.130 -4.043 1.00 0.00 H new ATOM 123 N ALA A 95 9.162 -0.679 1.457 1.00 0.00 N ATOM 124 CA ALA A 95 8.680 -1.527 2.541 1.00 0.00 C ATOM 125 C ALA A 95 7.227 -1.212 2.879 1.00 0.00 C ATOM 126 O ALA A 95 6.493 -2.072 3.366 1.00 0.00 O ATOM 127 CB ALA A 95 9.559 -1.360 3.772 1.00 0.00 C ATOM 0 H ALA A 95 9.929 -0.058 1.716 1.00 0.00 H new ATOM 0 HA ALA A 95 8.732 -2.564 2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 95 9.188 -1.999 4.573 1.00 0.00 H new ATOM 0 HB2 ALA A 95 10.583 -1.642 3.528 1.00 0.00 H new ATOM 0 HB3 ALA A 95 9.536 -0.320 4.097 1.00 0.00 H new ATOM 133 N ALA A 96 6.818 0.025 2.620 1.00 0.00 N ATOM 134 CA ALA A 96 5.452 0.452 2.896 1.00 0.00 C ATOM 135 C ALA A 96 4.461 -0.248 1.972 1.00 0.00 C ATOM 136 O ALA A 96 3.363 -0.619 2.389 1.00 0.00 O ATOM 137 CB ALA A 96 5.333 1.962 2.754 1.00 0.00 C ATOM 0 H ALA A 96 7.413 0.750 2.219 1.00 0.00 H new ATOM 0 HA ALA A 96 5.210 0.174 3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 96 4.308 2.267 2.963 1.00 0.00 H new ATOM 0 HB2 ALA A 96 6.007 2.448 3.459 1.00 0.00 H new ATOM 0 HB3 ALA A 96 5.599 2.254 1.738 1.00 0.00 H new ATOM 143 N LYS A 97 4.854 -0.425 0.716 1.00 0.00 N ATOM 144 CA LYS A 97 4.001 -1.081 -0.267 1.00 0.00 C ATOM 145 C LYS A 97 3.909 -2.579 0.006 1.00 0.00 C ATOM 146 O LYS A 97 2.826 -3.162 -0.042 1.00 0.00 O ATOM 147 CB LYS A 97 4.538 -0.841 -1.680 1.00 0.00 C ATOM 148 CG LYS A 97 3.473 -0.930 -2.759 1.00 0.00 C ATOM 149 CD LYS A 97 3.267 -2.363 -3.222 1.00 0.00 C ATOM 150 CE LYS A 97 2.905 -2.425 -4.697 1.00 0.00 C ATOM 151 NZ LYS A 97 1.433 -2.506 -4.905 1.00 0.00 N ATOM 0 H LYS A 97 5.759 -0.123 0.354 1.00 0.00 H new ATOM 0 HA LYS A 97 3.002 -0.653 -0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 97 5.003 0.144 -1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 97 5.319 -1.571 -1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 97 2.533 -0.531 -2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 97 3.761 -0.310 -3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 97 4.176 -2.938 -3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 97 2.476 -2.827 -2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 97 3.295 -1.542 -5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 97 3.384 -3.292 -5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 1.228 -2.547 -5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 1.064 -3.362 -4.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 0.978 -1.667 -4.493 1.00 0.00 H new ATOM 165 N GLU A 98 5.051 -3.195 0.292 1.00 0.00 N ATOM 166 CA GLU A 98 5.098 -4.625 0.572 1.00 0.00 C ATOM 167 C GLU A 98 4.148 -4.987 1.710 1.00 0.00 C ATOM 168 O GLU A 98 3.398 -5.959 1.622 1.00 0.00 O ATOM 169 CB GLU A 98 6.523 -5.052 0.927 1.00 0.00 C ATOM 170 CG GLU A 98 7.186 -5.907 -0.139 1.00 0.00 C ATOM 171 CD GLU A 98 8.509 -6.490 0.319 1.00 0.00 C ATOM 172 OE1 GLU A 98 9.300 -5.749 0.939 1.00 0.00 O ATOM 173 OE2 GLU A 98 8.754 -7.686 0.057 1.00 0.00 O ATOM 0 H GLU A 98 5.956 -2.726 0.336 1.00 0.00 H new ATOM 0 HA GLU A 98 4.782 -5.156 -0.326 1.00 0.00 H new ATOM 0 HB2 GLU A 98 7.129 -4.162 1.095 1.00 0.00 H new ATOM 0 HB3 GLU A 98 6.504 -5.606 1.865 1.00 0.00 H new ATOM 0 HG2 GLU A 98 6.514 -6.718 -0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 98 7.349 -5.305 -1.033 1.00 0.00 H new ATOM 180 N ARG A 99 4.188 -4.199 2.779 1.00 0.00 N ATOM 181 CA ARG A 99 3.334 -4.437 3.936 1.00 0.00 C ATOM 182 C ARG A 99 1.865 -4.486 3.527 1.00 0.00 C ATOM 183 O ARG A 99 1.110 -5.342 3.986 1.00 0.00 O ATOM 184 CB ARG A 99 3.545 -3.345 4.986 1.00 0.00 C ATOM 185 CG ARG A 99 4.576 -3.707 6.043 1.00 0.00 C ATOM 186 CD ARG A 99 3.957 -3.755 7.431 1.00 0.00 C ATOM 187 NE ARG A 99 3.433 -2.456 7.843 1.00 0.00 N ATOM 188 CZ ARG A 99 2.750 -2.261 8.965 1.00 0.00 C ATOM 189 NH1 ARG A 99 2.510 -3.275 9.784 1.00 0.00 N ATOM 190 NH2 ARG A 99 2.305 -1.048 9.270 1.00 0.00 N ATOM 0 H ARG A 99 4.803 -3.390 2.868 1.00 0.00 H new ATOM 0 HA ARG A 99 3.607 -5.401 4.364 1.00 0.00 H new ATOM 0 HB2 ARG A 99 3.856 -2.428 4.486 1.00 0.00 H new ATOM 0 HB3 ARG A 99 2.594 -3.135 5.475 1.00 0.00 H new ATOM 0 HG2 ARG A 99 5.017 -4.675 5.806 1.00 0.00 H new ATOM 0 HG3 ARG A 99 5.385 -2.977 6.029 1.00 0.00 H new ATOM 0 HD2 ARG A 99 3.153 -4.491 7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 99 4.705 -4.088 8.150 1.00 0.00 H new ATOM 0 HE ARG A 99 3.601 -1.654 7.235 1.00 0.00 H new ATOM 0 HH11 ARG A 99 2.850 -4.208 9.553 1.00 0.00 H new ATOM 0 HH12 ARG A 99 1.985 -3.122 10.645 1.00 0.00 H new ATOM 0 HH21 ARG A 99 2.488 -0.265 8.642 1.00 0.00 H new ATOM 0 HH22 ARG A 99 1.780 -0.899 10.132 1.00 0.00 H new ATOM 204 N ALA A 100 1.466 -3.560 2.660 1.00 0.00 N ATOM 205 CA ALA A 100 0.089 -3.499 2.187 1.00 0.00 C ATOM 206 C ALA A 100 -0.293 -4.773 1.442 1.00 0.00 C ATOM 207 O ALA A 100 -1.335 -5.370 1.710 1.00 0.00 O ATOM 208 CB ALA A 100 -0.108 -2.284 1.293 1.00 0.00 C ATOM 0 H ALA A 100 2.078 -2.842 2.271 1.00 0.00 H new ATOM 0 HA ALA A 100 -0.563 -3.408 3.055 1.00 0.00 H new ATOM 0 HB1 ALA A 100 -1.141 -2.251 0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 100 0.115 -1.378 1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 100 0.560 -2.352 0.435 1.00 0.00 H new ATOM 214 N GLU A 101 0.557 -5.184 0.506 1.00 0.00 N ATOM 215 CA GLU A 101 0.306 -6.388 -0.277 1.00 0.00 C ATOM 216 C GLU A 101 0.050 -7.586 0.631 1.00 0.00 C ATOM 217 O GLU A 101 -0.831 -8.403 0.366 1.00 0.00 O ATOM 218 CB GLU A 101 1.491 -6.678 -1.201 1.00 0.00 C ATOM 219 CG GLU A 101 1.738 -5.591 -2.233 1.00 0.00 C ATOM 220 CD GLU A 101 2.576 -6.076 -3.400 1.00 0.00 C ATOM 221 OE1 GLU A 101 2.187 -7.081 -4.032 1.00 0.00 O ATOM 222 OE2 GLU A 101 3.619 -5.451 -3.683 1.00 0.00 O ATOM 0 H GLU A 101 1.425 -4.701 0.272 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.585 -6.217 -0.882 1.00 0.00 H new ATOM 0 HB2 GLU A 101 2.389 -6.805 -0.597 1.00 0.00 H new ATOM 0 HB3 GLU A 101 1.317 -7.623 -1.716 1.00 0.00 H new ATOM 0 HG2 GLU A 101 0.781 -5.224 -2.605 1.00 0.00 H new ATOM 0 HG3 GLU A 101 2.239 -4.749 -1.756 1.00 0.00 H new ATOM 229 N ARG A 102 0.828 -7.683 1.705 1.00 0.00 N ATOM 230 CA ARG A 102 0.687 -8.782 2.653 1.00 0.00 C ATOM 231 C ARG A 102 -0.682 -8.748 3.325 1.00 0.00 C ATOM 232 O ARG A 102 -1.323 -9.785 3.503 1.00 0.00 O ATOM 233 CB ARG A 102 1.789 -8.713 3.713 1.00 0.00 C ATOM 234 CG ARG A 102 2.802 -9.841 3.612 1.00 0.00 C ATOM 235 CD ARG A 102 3.680 -9.913 4.852 1.00 0.00 C ATOM 236 NE ARG A 102 4.472 -11.140 4.890 1.00 0.00 N ATOM 237 CZ ARG A 102 5.564 -11.333 4.160 1.00 0.00 C ATOM 238 NH1 ARG A 102 5.993 -10.384 3.338 1.00 0.00 N ATOM 239 NH2 ARG A 102 6.231 -12.476 4.251 1.00 0.00 N ATOM 0 H ARG A 102 1.562 -7.014 1.940 1.00 0.00 H new ATOM 0 HA ARG A 102 0.779 -9.718 2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 102 2.309 -7.759 3.623 1.00 0.00 H new ATOM 0 HB3 ARG A 102 1.332 -8.734 4.702 1.00 0.00 H new ATOM 0 HG2 ARG A 102 2.281 -10.789 3.478 1.00 0.00 H new ATOM 0 HG3 ARG A 102 3.426 -9.693 2.731 1.00 0.00 H new ATOM 0 HD2 ARG A 102 4.346 -9.050 4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 102 3.055 -9.857 5.743 1.00 0.00 H new ATOM 0 HE ARG A 102 4.169 -11.890 5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 102 5.484 -9.503 3.266 1.00 0.00 H new ATOM 0 HH12 ARG A 102 6.832 -10.535 2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 102 5.905 -13.208 4.882 1.00 0.00 H new ATOM 0 HH22 ARG A 102 7.070 -12.623 3.690 1.00 0.00 H new ATOM 253 N ARG A 103 -1.125 -7.552 3.697 1.00 0.00 N ATOM 254 CA ARG A 103 -2.417 -7.384 4.350 1.00 0.00 C ATOM 255 C ARG A 103 -3.558 -7.707 3.390 1.00 0.00 C ATOM 256 O ARG A 103 -4.584 -8.259 3.791 1.00 0.00 O ATOM 257 CB ARG A 103 -2.566 -5.954 4.873 1.00 0.00 C ATOM 258 CG ARG A 103 -1.944 -5.739 6.243 1.00 0.00 C ATOM 259 CD ARG A 103 -2.868 -6.208 7.355 1.00 0.00 C ATOM 260 NE ARG A 103 -2.549 -5.579 8.634 1.00 0.00 N ATOM 261 CZ ARG A 103 -2.797 -4.304 8.908 1.00 0.00 C ATOM 262 NH1 ARG A 103 -3.365 -3.525 7.998 1.00 0.00 N ATOM 263 NH2 ARG A 103 -2.478 -3.804 10.096 1.00 0.00 N ATOM 0 H ARG A 103 -0.608 -6.684 3.557 1.00 0.00 H new ATOM 0 HA ARG A 103 -2.464 -8.078 5.189 1.00 0.00 H new ATOM 0 HB2 ARG A 103 -2.107 -5.267 4.163 1.00 0.00 H new ATOM 0 HB3 ARG A 103 -3.625 -5.702 4.921 1.00 0.00 H new ATOM 0 HG2 ARG A 103 -0.998 -6.278 6.303 1.00 0.00 H new ATOM 0 HG3 ARG A 103 -1.717 -4.682 6.379 1.00 0.00 H new ATOM 0 HD2 ARG A 103 -3.900 -5.982 7.088 1.00 0.00 H new ATOM 0 HD3 ARG A 103 -2.794 -7.291 7.455 1.00 0.00 H new ATOM 0 HE ARG A 103 -2.112 -6.151 9.356 1.00 0.00 H new ATOM 0 HH11 ARG A 103 -3.613 -3.905 7.084 1.00 0.00 H new ATOM 0 HH12 ARG A 103 -3.554 -2.546 8.211 1.00 0.00 H new ATOM 0 HH21 ARG A 103 -2.042 -4.400 10.800 1.00 0.00 H new ATOM 0 HH22 ARG A 103 -2.669 -2.824 10.305 1.00 0.00 H new ATOM 277 N LEU A 104 -3.373 -7.358 2.122 1.00 0.00 N ATOM 278 CA LEU A 104 -4.387 -7.610 1.103 1.00 0.00 C ATOM 279 C LEU A 104 -4.816 -9.074 1.113 1.00 0.00 C ATOM 280 O LEU A 104 -5.969 -9.394 0.824 1.00 0.00 O ATOM 281 CB LEU A 104 -3.854 -7.233 -0.279 1.00 0.00 C ATOM 282 CG LEU A 104 -4.903 -7.050 -1.376 1.00 0.00 C ATOM 283 CD1 LEU A 104 -4.491 -5.938 -2.328 1.00 0.00 C ATOM 284 CD2 LEU A 104 -5.116 -8.352 -2.134 1.00 0.00 C ATOM 0 H LEU A 104 -2.531 -6.900 1.774 1.00 0.00 H new ATOM 0 HA LEU A 104 -5.257 -6.994 1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -3.288 -6.306 -0.187 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -3.153 -8.004 -0.599 1.00 0.00 H new ATOM 0 HG LEU A 104 -5.846 -6.768 -0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -5.250 -5.822 -3.102 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -4.391 -5.004 -1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -3.536 -6.190 -2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -5.866 -8.202 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -4.177 -8.664 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -5.458 -9.123 -1.444 1.00 0.00 H new ATOM 296 N GLN A 105 -3.882 -9.957 1.449 1.00 0.00 N ATOM 297 CA GLN A 105 -4.165 -11.387 1.498 1.00 0.00 C ATOM 298 C GLN A 105 -5.297 -11.684 2.476 1.00 0.00 C ATOM 299 O GLN A 105 -6.192 -12.477 2.181 1.00 0.00 O ATOM 300 CB GLN A 105 -2.910 -12.163 1.901 1.00 0.00 C ATOM 301 CG GLN A 105 -2.870 -13.581 1.355 1.00 0.00 C ATOM 302 CD GLN A 105 -2.082 -13.687 0.064 1.00 0.00 C ATOM 303 OE1 GLN A 105 -2.427 -13.064 -0.940 1.00 0.00 O ATOM 304 NE2 GLN A 105 -1.016 -14.479 0.085 1.00 0.00 N ATOM 0 H GLN A 105 -2.923 -9.708 1.691 1.00 0.00 H new ATOM 0 HA GLN A 105 -4.476 -11.705 0.503 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -2.031 -11.623 1.550 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -2.849 -12.200 2.989 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -2.428 -14.241 2.101 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -3.889 -13.929 1.184 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -0.767 -14.976 0.940 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -0.446 -14.590 -0.754 1.00 0.00 H new ATOM 313 N SER A 106 -5.251 -11.044 3.640 1.00 0.00 N ATOM 314 CA SER A 106 -6.271 -11.243 4.662 1.00 0.00 C ATOM 315 C SER A 106 -7.633 -10.762 4.172 1.00 0.00 C ATOM 316 O SER A 106 -7.778 -9.624 3.728 1.00 0.00 O ATOM 317 CB SER A 106 -5.887 -10.503 5.946 1.00 0.00 C ATOM 318 OG SER A 106 -5.509 -11.412 6.964 1.00 0.00 O ATOM 0 H SER A 106 -4.518 -10.383 3.899 1.00 0.00 H new ATOM 0 HA SER A 106 -6.337 -12.311 4.872 1.00 0.00 H new ATOM 0 HB2 SER A 106 -5.064 -9.818 5.742 1.00 0.00 H new ATOM 0 HB3 SER A 106 -6.728 -9.899 6.287 1.00 0.00 H new ATOM 0 HG SER A 106 -5.267 -10.915 7.773 1.00 0.00 H new ATOM 324 N GLN A 107 -8.629 -11.639 4.258 1.00 0.00 N ATOM 325 CA GLN A 107 -9.979 -11.305 3.822 1.00 0.00 C ATOM 326 C GLN A 107 -10.888 -11.044 5.019 1.00 0.00 C ATOM 327 O GLN A 107 -11.859 -10.294 4.920 1.00 0.00 O ATOM 328 CB GLN A 107 -10.556 -12.433 2.965 1.00 0.00 C ATOM 329 CG GLN A 107 -10.441 -12.181 1.471 1.00 0.00 C ATOM 330 CD GLN A 107 -11.067 -13.286 0.643 1.00 0.00 C ATOM 331 OE1 GLN A 107 -12.249 -13.597 0.794 1.00 0.00 O ATOM 332 NE2 GLN A 107 -10.276 -13.886 -0.239 1.00 0.00 N ATOM 0 H GLN A 107 -8.526 -12.585 4.625 1.00 0.00 H new ATOM 0 HA GLN A 107 -9.925 -10.396 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 107 -10.042 -13.363 3.209 1.00 0.00 H new ATOM 0 HB3 GLN A 107 -11.606 -12.572 3.222 1.00 0.00 H new ATOM 0 HG2 GLN A 107 -10.922 -11.233 1.228 1.00 0.00 H new ATOM 0 HG3 GLN A 107 -9.389 -12.083 1.203 1.00 0.00 H new ATOM 0 HE21 GLN A 107 -9.302 -13.596 -0.331 1.00 0.00 H new ATOM 0 HE22 GLN A 107 -10.642 -14.637 -0.825 1.00 0.00 H new ATOM 341 N GLN A 108 -10.566 -11.669 6.147 1.00 0.00 N ATOM 342 CA GLN A 108 -11.355 -11.505 7.363 1.00 0.00 C ATOM 343 C GLN A 108 -11.436 -10.036 7.765 1.00 0.00 C ATOM 344 O GLN A 108 -12.425 -9.596 8.351 1.00 0.00 O ATOM 345 CB GLN A 108 -10.751 -12.326 8.503 1.00 0.00 C ATOM 346 CG GLN A 108 -11.278 -13.750 8.573 1.00 0.00 C ATOM 347 CD GLN A 108 -12.297 -13.941 9.679 1.00 0.00 C ATOM 348 OE1 GLN A 108 -13.480 -13.642 9.508 1.00 0.00 O ATOM 349 NE2 GLN A 108 -11.844 -14.442 10.822 1.00 0.00 N ATOM 0 H GLN A 108 -9.765 -12.293 6.244 1.00 0.00 H new ATOM 0 HA GLN A 108 -12.364 -11.864 7.162 1.00 0.00 H new ATOM 0 HB2 GLN A 108 -9.668 -12.354 8.385 1.00 0.00 H new ATOM 0 HB3 GLN A 108 -10.956 -11.825 9.449 1.00 0.00 H new ATOM 0 HG2 GLN A 108 -11.731 -14.013 7.617 1.00 0.00 H new ATOM 0 HG3 GLN A 108 -10.444 -14.435 8.730 1.00 0.00 H new ATOM 0 HE21 GLN A 108 -10.856 -14.676 10.920 1.00 0.00 H new ATOM 0 HE22 GLN A 108 -12.484 -14.593 11.602 1.00 0.00 H new ATOM 358 N ASP A 109 -10.389 -9.282 7.447 1.00 0.00 N ATOM 359 CA ASP A 109 -10.341 -7.862 7.774 1.00 0.00 C ATOM 360 C ASP A 109 -11.008 -7.030 6.684 1.00 0.00 C ATOM 361 O ASP A 109 -10.409 -6.099 6.146 1.00 0.00 O ATOM 362 CB ASP A 109 -8.893 -7.409 7.965 1.00 0.00 C ATOM 363 CG ASP A 109 -8.027 -7.714 6.759 1.00 0.00 C ATOM 364 OD1 ASP A 109 -8.586 -8.104 5.712 1.00 0.00 O ATOM 365 OD2 ASP A 109 -6.792 -7.563 6.861 1.00 0.00 O ATOM 0 H ASP A 109 -9.562 -9.631 6.963 1.00 0.00 H new ATOM 0 HA ASP A 109 -10.886 -7.711 8.706 1.00 0.00 H new ATOM 0 HB2 ASP A 109 -8.874 -6.337 8.161 1.00 0.00 H new ATOM 0 HB3 ASP A 109 -8.474 -7.901 8.843 1.00 0.00 H new ATOM 370 N ASP A 110 -12.251 -7.372 6.362 1.00 0.00 N ATOM 371 CA ASP A 110 -12.999 -6.657 5.335 1.00 0.00 C ATOM 372 C ASP A 110 -13.040 -5.162 5.635 1.00 0.00 C ATOM 373 O ASP A 110 -13.091 -4.337 4.722 1.00 0.00 O ATOM 374 CB ASP A 110 -14.422 -7.208 5.234 1.00 0.00 C ATOM 375 CG ASP A 110 -14.452 -8.654 4.777 1.00 0.00 C ATOM 376 OD1 ASP A 110 -13.859 -8.955 3.720 1.00 0.00 O ATOM 377 OD2 ASP A 110 -15.067 -9.484 5.478 1.00 0.00 O ATOM 0 H ASP A 110 -12.762 -8.140 6.798 1.00 0.00 H new ATOM 0 HA ASP A 110 -12.492 -6.805 4.382 1.00 0.00 H new ATOM 0 HB2 ASP A 110 -14.910 -7.127 6.205 1.00 0.00 H new ATOM 0 HB3 ASP A 110 -14.996 -6.598 4.537 1.00 0.00 H new ATOM 382 N ILE A 111 -13.017 -4.820 6.919 1.00 0.00 N ATOM 383 CA ILE A 111 -13.052 -3.424 7.338 1.00 0.00 C ATOM 384 C ILE A 111 -11.721 -2.734 7.058 1.00 0.00 C ATOM 385 O ILE A 111 -11.680 -1.539 6.765 1.00 0.00 O ATOM 386 CB ILE A 111 -13.380 -3.295 8.837 1.00 0.00 C ATOM 387 CG1 ILE A 111 -14.655 -4.072 9.172 1.00 0.00 C ATOM 388 CG2 ILE A 111 -13.529 -1.831 9.221 1.00 0.00 C ATOM 389 CD1 ILE A 111 -14.395 -5.388 9.870 1.00 0.00 C ATOM 0 H ILE A 111 -12.974 -5.490 7.687 1.00 0.00 H new ATOM 0 HA ILE A 111 -13.839 -2.939 6.760 1.00 0.00 H new ATOM 0 HB ILE A 111 -12.557 -3.720 9.412 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -15.292 -3.454 9.805 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -15.208 -4.261 8.252 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -13.761 -1.755 10.283 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -12.598 -1.304 9.014 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -14.336 -1.383 8.641 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -15.343 -5.884 10.077 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -13.784 -6.025 9.230 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -13.870 -5.205 10.807 1.00 0.00 H new ATOM 401 N ASP A 112 -10.636 -3.494 7.150 1.00 0.00 N ATOM 402 CA ASP A 112 -9.303 -2.956 6.904 1.00 0.00 C ATOM 403 C ASP A 112 -9.000 -2.916 5.409 1.00 0.00 C ATOM 404 O ASP A 112 -8.228 -2.078 4.944 1.00 0.00 O ATOM 405 CB ASP A 112 -8.249 -3.795 7.628 1.00 0.00 C ATOM 406 CG ASP A 112 -6.944 -3.048 7.818 1.00 0.00 C ATOM 407 OD1 ASP A 112 -6.160 -2.967 6.848 1.00 0.00 O ATOM 408 OD2 ASP A 112 -6.705 -2.544 8.935 1.00 0.00 O ATOM 0 H ASP A 112 -10.653 -4.484 7.393 1.00 0.00 H new ATOM 0 HA ASP A 112 -9.273 -1.937 7.290 1.00 0.00 H new ATOM 0 HB2 ASP A 112 -8.636 -4.098 8.601 1.00 0.00 H new ATOM 0 HB3 ASP A 112 -8.063 -4.707 7.061 1.00 0.00 H new ATOM 413 N PHE A 113 -9.613 -3.828 4.663 1.00 0.00 N ATOM 414 CA PHE A 113 -9.407 -3.899 3.221 1.00 0.00 C ATOM 415 C PHE A 113 -9.694 -2.552 2.563 1.00 0.00 C ATOM 416 O PHE A 113 -9.028 -2.161 1.604 1.00 0.00 O ATOM 417 CB PHE A 113 -10.303 -4.978 2.609 1.00 0.00 C ATOM 418 CG PHE A 113 -9.675 -5.690 1.444 1.00 0.00 C ATOM 419 CD1 PHE A 113 -9.451 -5.026 0.249 1.00 0.00 C ATOM 420 CD2 PHE A 113 -9.308 -7.022 1.546 1.00 0.00 C ATOM 421 CE1 PHE A 113 -8.872 -5.677 -0.823 1.00 0.00 C ATOM 422 CE2 PHE A 113 -8.729 -7.678 0.476 1.00 0.00 C ATOM 423 CZ PHE A 113 -8.512 -7.006 -0.710 1.00 0.00 C ATOM 0 H PHE A 113 -10.256 -4.528 5.032 1.00 0.00 H new ATOM 0 HA PHE A 113 -8.363 -4.157 3.041 1.00 0.00 H new ATOM 0 HB2 PHE A 113 -10.555 -5.708 3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 113 -11.238 -4.521 2.284 1.00 0.00 H new ATOM 0 HD1 PHE A 113 -9.732 -3.988 0.154 1.00 0.00 H new ATOM 0 HD2 PHE A 113 -9.476 -7.553 2.471 1.00 0.00 H new ATOM 0 HE1 PHE A 113 -8.701 -5.148 -1.749 1.00 0.00 H new ATOM 0 HE2 PHE A 113 -8.446 -8.716 0.568 1.00 0.00 H new ATOM 0 HZ PHE A 113 -8.062 -7.518 -1.548 1.00 0.00 H new ATOM 433 N LYS A 114 -10.691 -1.846 3.087 1.00 0.00 N ATOM 434 CA LYS A 114 -11.068 -0.542 2.553 1.00 0.00 C ATOM 435 C LYS A 114 -9.928 0.459 2.708 1.00 0.00 C ATOM 436 O LYS A 114 -9.469 1.048 1.729 1.00 0.00 O ATOM 437 CB LYS A 114 -12.319 -0.020 3.263 1.00 0.00 C ATOM 438 CG LYS A 114 -13.540 -0.903 3.071 1.00 0.00 C ATOM 439 CD LYS A 114 -14.153 -0.715 1.693 1.00 0.00 C ATOM 440 CE LYS A 114 -15.035 -1.893 1.311 1.00 0.00 C ATOM 441 NZ LYS A 114 -14.248 -3.148 1.156 1.00 0.00 N ATOM 0 H LYS A 114 -11.252 -2.155 3.881 1.00 0.00 H new ATOM 0 HA LYS A 114 -11.283 -0.660 1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 114 -12.110 0.071 4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 114 -12.544 0.981 2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 114 -13.260 -1.948 3.206 1.00 0.00 H new ATOM 0 HG3 LYS A 114 -14.282 -0.671 3.835 1.00 0.00 H new ATOM 0 HD2 LYS A 114 -14.742 0.202 1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 114 -13.361 -0.597 0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 114 -15.800 -2.036 2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 114 -15.553 -1.671 0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 114 -14.758 -3.802 0.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 114 -13.319 -2.927 0.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 114 -14.117 -3.593 2.087 1.00 0.00 H new ATOM 455 N ARG A 115 -9.473 0.646 3.943 1.00 0.00 N ATOM 456 CA ARG A 115 -8.386 1.575 4.225 1.00 0.00 C ATOM 457 C ARG A 115 -7.138 1.211 3.427 1.00 0.00 C ATOM 458 O ARG A 115 -6.490 2.077 2.840 1.00 0.00 O ATOM 459 CB ARG A 115 -8.065 1.579 5.721 1.00 0.00 C ATOM 460 CG ARG A 115 -8.612 2.790 6.459 1.00 0.00 C ATOM 461 CD ARG A 115 -8.515 2.615 7.966 1.00 0.00 C ATOM 462 NE ARG A 115 -7.363 3.318 8.526 1.00 0.00 N ATOM 463 CZ ARG A 115 -7.310 4.636 8.678 1.00 0.00 C ATOM 464 NH1 ARG A 115 -8.338 5.391 8.316 1.00 0.00 N ATOM 465 NH2 ARG A 115 -6.226 5.202 9.194 1.00 0.00 N ATOM 0 H ARG A 115 -9.841 0.166 4.764 1.00 0.00 H new ATOM 0 HA ARG A 115 -8.708 2.573 3.927 1.00 0.00 H new ATOM 0 HB2 ARG A 115 -8.471 0.674 6.173 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -6.983 1.543 5.852 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -8.060 3.680 6.159 1.00 0.00 H new ATOM 0 HG3 ARG A 115 -9.653 2.950 6.177 1.00 0.00 H new ATOM 0 HD2 ARG A 115 -9.428 2.985 8.433 1.00 0.00 H new ATOM 0 HD3 ARG A 115 -8.443 1.554 8.204 1.00 0.00 H new ATOM 0 HE ARG A 115 -6.556 2.766 8.816 1.00 0.00 H new ATOM 0 HH11 ARG A 115 -9.173 4.960 7.919 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -8.294 6.403 8.434 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -5.433 4.624 9.474 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -6.186 6.215 9.311 1.00 0.00 H new ATOM 479 N ALA A 116 -6.808 -0.076 3.411 1.00 0.00 N ATOM 480 CA ALA A 116 -5.639 -0.555 2.683 1.00 0.00 C ATOM 481 C ALA A 116 -5.719 -0.181 1.208 1.00 0.00 C ATOM 482 O ALA A 116 -4.696 -0.018 0.543 1.00 0.00 O ATOM 483 CB ALA A 116 -5.500 -2.062 2.841 1.00 0.00 C ATOM 0 H ALA A 116 -7.333 -0.805 3.893 1.00 0.00 H new ATOM 0 HA ALA A 116 -4.757 -0.073 3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 116 -4.623 -2.406 2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 116 -5.387 -2.308 3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 116 -6.390 -2.553 2.447 1.00 0.00 H new ATOM 489 N GLU A 117 -6.941 -0.049 0.700 1.00 0.00 N ATOM 490 CA GLU A 117 -7.153 0.304 -0.697 1.00 0.00 C ATOM 491 C GLU A 117 -6.817 1.772 -0.945 1.00 0.00 C ATOM 492 O GLU A 117 -6.042 2.100 -1.844 1.00 0.00 O ATOM 493 CB GLU A 117 -8.602 0.025 -1.102 1.00 0.00 C ATOM 494 CG GLU A 117 -8.731 -0.826 -2.354 1.00 0.00 C ATOM 495 CD GLU A 117 -9.985 -1.678 -2.355 1.00 0.00 C ATOM 496 OE1 GLU A 117 -10.991 -1.252 -1.747 1.00 0.00 O ATOM 497 OE2 GLU A 117 -9.962 -2.769 -2.960 1.00 0.00 O ATOM 0 H GLU A 117 -7.798 -0.182 1.236 1.00 0.00 H new ATOM 0 HA GLU A 117 -6.489 -0.310 -1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 117 -9.111 -0.476 -0.278 1.00 0.00 H new ATOM 0 HB3 GLU A 117 -9.114 0.973 -1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 117 -8.736 -0.178 -3.230 1.00 0.00 H new ATOM 0 HG3 GLU A 117 -7.857 -1.472 -2.441 1.00 0.00 H new ATOM 504 N LEU A 118 -7.408 2.651 -0.143 1.00 0.00 N ATOM 505 CA LEU A 118 -7.173 4.085 -0.274 1.00 0.00 C ATOM 506 C LEU A 118 -5.702 4.419 -0.043 1.00 0.00 C ATOM 507 O LEU A 118 -5.113 5.211 -0.777 1.00 0.00 O ATOM 508 CB LEU A 118 -8.045 4.857 0.717 1.00 0.00 C ATOM 509 CG LEU A 118 -8.736 6.107 0.171 1.00 0.00 C ATOM 510 CD1 LEU A 118 -9.972 5.727 -0.628 1.00 0.00 C ATOM 511 CD2 LEU A 118 -9.103 7.052 1.305 1.00 0.00 C ATOM 0 H LEU A 118 -8.053 2.396 0.605 1.00 0.00 H new ATOM 0 HA LEU A 118 -7.439 4.381 -1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 118 -8.810 4.181 1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 118 -7.425 5.150 1.564 1.00 0.00 H new ATOM 0 HG LEU A 118 -8.042 6.621 -0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 118 -10.451 6.629 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 118 -9.683 5.089 -1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 118 -10.670 5.190 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 118 -9.594 7.936 0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 118 -9.779 6.547 1.995 1.00 0.00 H new ATOM 0 HD23 LEU A 118 -8.199 7.351 1.836 1.00 0.00 H new ATOM 523 N ALA A 119 -5.115 3.808 0.980 1.00 0.00 N ATOM 524 CA ALA A 119 -3.713 4.037 1.304 1.00 0.00 C ATOM 525 C ALA A 119 -2.808 3.627 0.149 1.00 0.00 C ATOM 526 O ALA A 119 -1.883 4.354 -0.217 1.00 0.00 O ATOM 527 CB ALA A 119 -3.333 3.280 2.569 1.00 0.00 C ATOM 0 H ALA A 119 -5.589 3.150 1.599 1.00 0.00 H new ATOM 0 HA ALA A 119 -3.576 5.104 1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 119 -2.283 3.460 2.799 1.00 0.00 H new ATOM 0 HB2 ALA A 119 -3.951 3.624 3.398 1.00 0.00 H new ATOM 0 HB3 ALA A 119 -3.493 2.213 2.416 1.00 0.00 H new ATOM 533 N LEU A 120 -3.078 2.458 -0.422 1.00 0.00 N ATOM 534 CA LEU A 120 -2.287 1.951 -1.537 1.00 0.00 C ATOM 535 C LEU A 120 -2.357 2.898 -2.731 1.00 0.00 C ATOM 536 O LEU A 120 -1.356 3.140 -3.405 1.00 0.00 O ATOM 537 CB LEU A 120 -2.778 0.561 -1.946 1.00 0.00 C ATOM 538 CG LEU A 120 -2.157 -0.618 -1.197 1.00 0.00 C ATOM 539 CD1 LEU A 120 -2.956 -1.888 -1.443 1.00 0.00 C ATOM 540 CD2 LEU A 120 -0.706 -0.810 -1.614 1.00 0.00 C ATOM 0 H LEU A 120 -3.839 1.844 -0.131 1.00 0.00 H new ATOM 0 HA LEU A 120 -1.249 1.883 -1.211 1.00 0.00 H new ATOM 0 HB2 LEU A 120 -3.859 0.524 -1.808 1.00 0.00 H new ATOM 0 HB3 LEU A 120 -2.588 0.429 -3.011 1.00 0.00 H new ATOM 0 HG LEU A 120 -2.182 -0.399 -0.130 1.00 0.00 H new ATOM 0 HD11 LEU A 120 -2.499 -2.716 -0.902 1.00 0.00 H new ATOM 0 HD12 LEU A 120 -3.979 -1.747 -1.094 1.00 0.00 H new ATOM 0 HD13 LEU A 120 -2.964 -2.112 -2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 120 -0.280 -1.654 -1.071 1.00 0.00 H new ATOM 0 HD22 LEU A 120 -0.658 -1.007 -2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 120 -0.139 0.092 -1.385 1.00 0.00 H new ATOM 552 N LYS A 121 -3.546 3.435 -2.984 1.00 0.00 N ATOM 553 CA LYS A 121 -3.747 4.359 -4.093 1.00 0.00 C ATOM 554 C LYS A 121 -2.937 5.636 -3.893 1.00 0.00 C ATOM 555 O LYS A 121 -2.362 6.174 -4.839 1.00 0.00 O ATOM 556 CB LYS A 121 -5.232 4.702 -4.235 1.00 0.00 C ATOM 557 CG LYS A 121 -5.611 5.205 -5.618 1.00 0.00 C ATOM 558 CD LYS A 121 -6.977 4.692 -6.042 1.00 0.00 C ATOM 559 CE LYS A 121 -6.871 3.734 -7.219 1.00 0.00 C ATOM 560 NZ LYS A 121 -6.680 4.457 -8.508 1.00 0.00 N ATOM 0 H LYS A 121 -4.385 3.246 -2.436 1.00 0.00 H new ATOM 0 HA LYS A 121 -3.403 3.871 -5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 121 -5.824 3.816 -4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 121 -5.493 5.461 -3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 121 -5.613 6.295 -5.622 1.00 0.00 H new ATOM 0 HG3 LYS A 121 -4.861 4.885 -6.341 1.00 0.00 H new ATOM 0 HD2 LYS A 121 -7.454 4.187 -5.202 1.00 0.00 H new ATOM 0 HD3 LYS A 121 -7.615 5.533 -6.312 1.00 0.00 H new ATOM 0 HE2 LYS A 121 -6.036 3.052 -7.058 1.00 0.00 H new ATOM 0 HE3 LYS A 121 -7.774 3.125 -7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 -6.612 3.769 -9.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 -7.489 5.089 -8.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 -5.805 5.018 -8.465 1.00 0.00 H new ATOM 574 N ARG A 122 -2.893 6.114 -2.653 1.00 0.00 N ATOM 575 CA ARG A 122 -2.153 7.327 -2.328 1.00 0.00 C ATOM 576 C ARG A 122 -0.649 7.095 -2.446 1.00 0.00 C ATOM 577 O ARG A 122 0.069 7.901 -3.034 1.00 0.00 O ATOM 578 CB ARG A 122 -2.497 7.797 -0.913 1.00 0.00 C ATOM 579 CG ARG A 122 -2.865 9.270 -0.833 1.00 0.00 C ATOM 580 CD ARG A 122 -2.254 9.931 0.391 1.00 0.00 C ATOM 581 NE ARG A 122 -2.129 11.377 0.229 1.00 0.00 N ATOM 582 CZ ARG A 122 -1.345 12.137 0.984 1.00 0.00 C ATOM 583 NH1 ARG A 122 -0.619 11.591 1.950 1.00 0.00 N ATOM 584 NH2 ARG A 122 -1.285 13.446 0.774 1.00 0.00 N ATOM 0 H ARG A 122 -3.361 5.680 -1.858 1.00 0.00 H new ATOM 0 HA ARG A 122 -2.442 8.100 -3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 122 -3.328 7.202 -0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 122 -1.645 7.608 -0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 122 -2.523 9.781 -1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 122 -3.950 9.374 -0.801 1.00 0.00 H new ATOM 0 HD2 ARG A 122 -2.870 9.716 1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 122 -1.270 9.502 0.582 1.00 0.00 H new ATOM 0 HE ARG A 122 -2.675 11.828 -0.505 1.00 0.00 H new ATOM 0 HH11 ARG A 122 -0.662 10.585 2.114 1.00 0.00 H new ATOM 0 HH12 ARG A 122 -0.017 12.177 2.529 1.00 0.00 H new ATOM 0 HH21 ARG A 122 -1.842 13.869 0.032 1.00 0.00 H new ATOM 0 HH22 ARG A 122 -0.682 14.029 1.355 1.00 0.00 H new ATOM 598 N ALA A 123 -0.182 5.986 -1.881 1.00 0.00 N ATOM 599 CA ALA A 123 1.235 5.646 -1.925 1.00 0.00 C ATOM 600 C ALA A 123 1.708 5.447 -3.361 1.00 0.00 C ATOM 601 O ALA A 123 2.718 6.015 -3.775 1.00 0.00 O ATOM 602 CB ALA A 123 1.504 4.396 -1.100 1.00 0.00 C ATOM 0 H ALA A 123 -0.764 5.309 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 123 1.796 6.477 -1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 123 2.566 4.154 -1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 123 1.213 4.574 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 123 0.926 3.564 -1.502 1.00 0.00 H new ATOM 608 N MET A 124 0.973 4.636 -4.114 1.00 0.00 N ATOM 609 CA MET A 124 1.318 4.363 -5.504 1.00 0.00 C ATOM 610 C MET A 124 1.441 5.659 -6.299 1.00 0.00 C ATOM 611 O MET A 124 2.367 5.826 -7.092 1.00 0.00 O ATOM 612 CB MET A 124 0.265 3.456 -6.145 1.00 0.00 C ATOM 613 CG MET A 124 0.764 2.724 -7.379 1.00 0.00 C ATOM 614 SD MET A 124 -0.579 2.089 -8.401 1.00 0.00 S ATOM 615 CE MET A 124 0.338 1.169 -9.633 1.00 0.00 C ATOM 0 H MET A 124 0.135 4.156 -3.785 1.00 0.00 H new ATOM 0 HA MET A 124 2.282 3.855 -5.519 1.00 0.00 H new ATOM 0 HB2 MET A 124 -0.069 2.725 -5.409 1.00 0.00 H new ATOM 0 HB3 MET A 124 -0.604 4.056 -6.415 1.00 0.00 H new ATOM 0 HG2 MET A 124 1.379 3.400 -7.973 1.00 0.00 H new ATOM 0 HG3 MET A 124 1.404 1.897 -7.072 1.00 0.00 H new ATOM 0 HE1 MET A 124 -0.357 0.715 -10.340 1.00 0.00 H new ATOM 0 HE2 MET A 124 1.009 1.843 -10.165 1.00 0.00 H new ATOM 0 HE3 MET A 124 0.920 0.388 -9.145 1.00 0.00 H new ATOM 625 N ASN A 125 0.500 6.573 -6.081 1.00 0.00 N ATOM 626 CA ASN A 125 0.504 7.854 -6.779 1.00 0.00 C ATOM 627 C ASN A 125 1.782 8.632 -6.481 1.00 0.00 C ATOM 628 O ASN A 125 2.478 9.074 -7.395 1.00 0.00 O ATOM 629 CB ASN A 125 -0.717 8.682 -6.373 1.00 0.00 C ATOM 630 CG ASN A 125 -1.296 9.466 -7.534 1.00 0.00 C ATOM 631 OD1 ASN A 125 -1.282 10.697 -7.535 1.00 0.00 O ATOM 632 ND2 ASN A 125 -1.809 8.755 -8.531 1.00 0.00 N ATOM 0 H ASN A 125 -0.274 6.451 -5.428 1.00 0.00 H new ATOM 0 HA ASN A 125 0.462 7.657 -7.850 1.00 0.00 H new ATOM 0 HB2 ASN A 125 -1.482 8.021 -5.967 1.00 0.00 H new ATOM 0 HB3 ASN A 125 -0.437 9.371 -5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 125 -2.213 9.228 -9.340 1.00 0.00 H new ATOM 0 HD22 ASN A 125 -1.799 7.736 -8.488 1.00 0.00 H new ATOM 639 N ARG A 126 2.084 8.795 -5.197 1.00 0.00 N ATOM 640 CA ARG A 126 3.277 9.519 -4.779 1.00 0.00 C ATOM 641 C ARG A 126 4.539 8.831 -5.291 1.00 0.00 C ATOM 642 O ARG A 126 5.567 9.474 -5.504 1.00 0.00 O ATOM 643 CB ARG A 126 3.326 9.628 -3.253 1.00 0.00 C ATOM 644 CG ARG A 126 2.114 10.322 -2.653 1.00 0.00 C ATOM 645 CD ARG A 126 2.042 10.115 -1.149 1.00 0.00 C ATOM 646 NE ARG A 126 3.314 10.408 -0.495 1.00 0.00 N ATOM 647 CZ ARG A 126 3.528 10.237 0.805 1.00 0.00 C ATOM 648 NH1 ARG A 126 2.560 9.777 1.585 1.00 0.00 N ATOM 649 NH2 ARG A 126 4.713 10.526 1.326 1.00 0.00 N ATOM 0 H ARG A 126 1.518 8.435 -4.428 1.00 0.00 H new ATOM 0 HA ARG A 126 3.231 10.521 -5.207 1.00 0.00 H new ATOM 0 HB2 ARG A 126 3.409 8.628 -2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 126 4.225 10.172 -2.965 1.00 0.00 H new ATOM 0 HG2 ARG A 126 2.158 11.389 -2.873 1.00 0.00 H new ATOM 0 HG3 ARG A 126 1.206 9.938 -3.118 1.00 0.00 H new ATOM 0 HD2 ARG A 126 1.264 10.755 -0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 126 1.755 9.085 -0.938 1.00 0.00 H new ATOM 0 HE ARG A 126 4.080 10.763 -1.067 1.00 0.00 H new ATOM 0 HH11 ARG A 126 1.648 9.553 1.187 1.00 0.00 H new ATOM 0 HH12 ARG A 126 2.727 9.647 2.583 1.00 0.00 H new ATOM 0 HH21 ARG A 126 5.460 10.880 0.729 1.00 0.00 H new ATOM 0 HH22 ARG A 126 4.877 10.395 2.324 1.00 0.00 H new ATOM 663 N LEU A 127 4.453 7.519 -5.484 1.00 0.00 N ATOM 664 CA LEU A 127 5.588 6.742 -5.971 1.00 0.00 C ATOM 665 C LEU A 127 5.871 7.051 -7.437 1.00 0.00 C ATOM 666 O LEU A 127 7.027 7.111 -7.857 1.00 0.00 O ATOM 667 CB LEU A 127 5.320 5.246 -5.796 1.00 0.00 C ATOM 668 CG LEU A 127 6.372 4.463 -5.011 1.00 0.00 C ATOM 669 CD1 LEU A 127 5.813 4.012 -3.670 1.00 0.00 C ATOM 670 CD2 LEU A 127 6.858 3.267 -5.817 1.00 0.00 C ATOM 0 H LEU A 127 3.610 6.971 -5.311 1.00 0.00 H new ATOM 0 HA LEU A 127 6.464 7.019 -5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 127 4.359 5.126 -5.296 1.00 0.00 H new ATOM 0 HB3 LEU A 127 5.224 4.796 -6.784 1.00 0.00 H new ATOM 0 HG LEU A 127 7.221 5.120 -4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 127 6.577 3.456 -3.126 1.00 0.00 H new ATOM 0 HD12 LEU A 127 5.515 4.884 -3.088 1.00 0.00 H new ATOM 0 HD13 LEU A 127 4.946 3.372 -3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 127 7.607 2.721 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 127 6.017 2.609 -6.035 1.00 0.00 H new ATOM 0 HD23 LEU A 127 7.299 3.613 -6.752 1.00 0.00 H new ATOM 682 N SER A 128 4.809 7.249 -8.211 1.00 0.00 N ATOM 683 CA SER A 128 4.943 7.550 -9.631 1.00 0.00 C ATOM 684 C SER A 128 5.553 8.934 -9.837 1.00 0.00 C ATOM 685 O SER A 128 6.504 9.098 -10.602 1.00 0.00 O ATOM 686 CB SER A 128 3.580 7.473 -10.322 1.00 0.00 C ATOM 687 OG SER A 128 3.607 6.559 -11.404 1.00 0.00 O ATOM 0 H SER A 128 3.846 7.206 -7.878 1.00 0.00 H new ATOM 0 HA SER A 128 5.608 6.808 -10.073 1.00 0.00 H new ATOM 0 HB2 SER A 128 2.821 7.167 -9.602 1.00 0.00 H new ATOM 0 HB3 SER A 128 3.296 8.461 -10.684 1.00 0.00 H new ATOM 0 HG SER A 128 2.724 6.527 -11.827 1.00 0.00 H new ATOM 693 N VAL A 129 4.998 9.927 -9.150 1.00 0.00 N ATOM 694 CA VAL A 129 5.486 11.296 -9.256 1.00 0.00 C ATOM 695 C VAL A 129 6.935 11.400 -8.792 1.00 0.00 C ATOM 696 O VAL A 129 7.716 12.181 -9.336 1.00 0.00 O ATOM 697 CB VAL A 129 4.623 12.265 -8.426 1.00 0.00 C ATOM 698 CG1 VAL A 129 4.634 11.868 -6.958 1.00 0.00 C ATOM 699 CG2 VAL A 129 5.109 13.696 -8.603 1.00 0.00 C ATOM 0 H VAL A 129 4.210 9.809 -8.514 1.00 0.00 H new ATOM 0 HA VAL A 129 5.423 11.574 -10.308 1.00 0.00 H new ATOM 0 HB VAL A 129 3.596 12.207 -8.785 1.00 0.00 H new ATOM 0 HG11 VAL A 129 4.019 12.564 -6.388 1.00 0.00 H new ATOM 0 HG12 VAL A 129 4.235 10.859 -6.851 1.00 0.00 H new ATOM 0 HG13 VAL A 129 5.657 11.895 -6.581 1.00 0.00 H new ATOM 0 HG21 VAL A 129 4.488 14.367 -8.010 1.00 0.00 H new ATOM 0 HG22 VAL A 129 6.145 13.772 -8.272 1.00 0.00 H new ATOM 0 HG23 VAL A 129 5.043 13.975 -9.655 1.00 0.00 H new ATOM 709 N ALA A 130 7.287 10.607 -7.786 1.00 0.00 N ATOM 710 CA ALA A 130 8.644 10.608 -7.252 1.00 0.00 C ATOM 711 C ALA A 130 9.663 10.288 -8.341 1.00 0.00 C ATOM 712 O ALA A 130 10.604 11.048 -8.564 1.00 0.00 O ATOM 713 CB ALA A 130 8.761 9.612 -6.108 1.00 0.00 C ATOM 0 H ALA A 130 6.652 9.956 -7.324 1.00 0.00 H new ATOM 0 HA ALA A 130 8.858 11.607 -6.873 1.00 0.00 H new ATOM 0 HB1 ALA A 130 9.779 9.623 -5.719 1.00 0.00 H new ATOM 0 HB2 ALA A 130 8.066 9.886 -5.314 1.00 0.00 H new ATOM 0 HB3 ALA A 130 8.522 8.612 -6.470 1.00 0.00 H new ATOM 719 N GLU A 131 9.468 9.158 -9.013 1.00 0.00 N ATOM 720 CA GLU A 131 10.373 8.738 -10.077 1.00 0.00 C ATOM 721 C GLU A 131 10.577 9.859 -11.091 1.00 0.00 C ATOM 722 O GLU A 131 11.691 10.349 -11.275 1.00 0.00 O ATOM 723 CB GLU A 131 9.826 7.493 -10.779 1.00 0.00 C ATOM 724 CG GLU A 131 10.908 6.597 -11.358 1.00 0.00 C ATOM 725 CD GLU A 131 11.497 7.146 -12.642 1.00 0.00 C ATOM 726 OE1 GLU A 131 10.857 8.025 -13.259 1.00 0.00 O ATOM 727 OE2 GLU A 131 12.595 6.699 -13.031 1.00 0.00 O ATOM 0 H GLU A 131 8.693 8.518 -8.840 1.00 0.00 H new ATOM 0 HA GLU A 131 11.337 8.499 -9.627 1.00 0.00 H new ATOM 0 HB2 GLU A 131 9.231 6.918 -10.070 1.00 0.00 H new ATOM 0 HB3 GLU A 131 9.155 7.803 -11.580 1.00 0.00 H new ATOM 0 HG2 GLU A 131 11.703 6.472 -10.623 1.00 0.00 H new ATOM 0 HG3 GLU A 131 10.492 5.608 -11.548 1.00 0.00 H new ATOM 734 N MET A 132 9.494 10.261 -11.748 1.00 0.00 N ATOM 735 CA MET A 132 9.554 11.325 -12.744 1.00 0.00 C ATOM 736 C MET A 132 9.264 12.681 -12.108 1.00 0.00 C ATOM 737 O MET A 132 8.541 13.502 -12.673 1.00 0.00 O ATOM 738 CB MET A 132 8.556 11.054 -13.871 1.00 0.00 C ATOM 739 CG MET A 132 7.119 10.924 -13.394 1.00 0.00 C ATOM 740 SD MET A 132 6.329 9.410 -13.973 1.00 0.00 S ATOM 741 CE MET A 132 4.600 9.826 -13.754 1.00 0.00 C ATOM 0 H MET A 132 8.564 9.866 -11.609 1.00 0.00 H new ATOM 0 HA MET A 132 10.562 11.345 -13.158 1.00 0.00 H new ATOM 0 HB2 MET A 132 8.616 11.862 -14.600 1.00 0.00 H new ATOM 0 HB3 MET A 132 8.843 10.137 -14.386 1.00 0.00 H new ATOM 0 HG2 MET A 132 7.099 10.946 -12.304 1.00 0.00 H new ATOM 0 HG3 MET A 132 6.546 11.784 -13.741 1.00 0.00 H new ATOM 0 HE1 MET A 132 3.981 8.986 -14.070 1.00 0.00 H new ATOM 0 HE2 MET A 132 4.408 10.043 -12.703 1.00 0.00 H new ATOM 0 HE3 MET A 132 4.357 10.702 -14.356 1.00 0.00 H new ATOM 751 N LYS A 133 9.833 12.910 -10.929 1.00 0.00 N ATOM 752 CA LYS A 133 9.637 14.167 -10.216 1.00 0.00 C ATOM 753 C LYS A 133 10.379 15.306 -10.908 1.00 0.00 C ATOM 754 O LYS A 133 11.463 15.704 -10.481 1.00 0.00 O ATOM 755 CB LYS A 133 10.117 14.036 -8.769 1.00 0.00 C ATOM 756 CG LYS A 133 9.931 15.302 -7.950 1.00 0.00 C ATOM 757 CD LYS A 133 10.771 15.275 -6.684 1.00 0.00 C ATOM 758 CE LYS A 133 11.929 16.258 -6.762 1.00 0.00 C ATOM 759 NZ LYS A 133 13.217 15.632 -6.351 1.00 0.00 N ATOM 0 H LYS A 133 10.434 12.241 -10.447 1.00 0.00 H new ATOM 0 HA LYS A 133 8.571 14.396 -10.220 1.00 0.00 H new ATOM 0 HB2 LYS A 133 9.578 13.220 -8.288 1.00 0.00 H new ATOM 0 HB3 LYS A 133 11.173 13.764 -8.768 1.00 0.00 H new ATOM 0 HG2 LYS A 133 10.205 16.169 -8.551 1.00 0.00 H new ATOM 0 HG3 LYS A 133 8.879 15.416 -7.688 1.00 0.00 H new ATOM 0 HD2 LYS A 133 10.145 15.517 -5.825 1.00 0.00 H new ATOM 0 HD3 LYS A 133 11.157 14.268 -6.524 1.00 0.00 H new ATOM 0 HE2 LYS A 133 12.017 16.635 -7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 133 11.721 17.115 -6.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 133 13.981 16.334 -6.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 133 13.142 15.295 -5.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 133 13.428 14.829 -6.978 1.00 0.00 H new