USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 467 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 67 CYS SG : rot 84:sc= 0.258 USER MOD Set 1.2: A 76 CYS SG : rot -175:sc= 0.425 USER MOD Set 1.3: A 112 CYS SG : rot -76:sc= 0.555 USER MOD Set 1.4: A 115 HIS : no HE2:sc= -0.222 X(o=1,f=0.59) USER MOD Set 2.1: A 68 CYS SG : rot 180:sc= -2.78! USER MOD Set 2.2: A 108 HIS : no HE2:sc= -5.08 K(o=-7.9,f=-10!) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 82 ASN : amide:sc= -0.0134 K(o=-0.013,f=-0.76) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 153:sc= -0.396 (180deg=-1.7!) USER MOD Single : A 90 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 91 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.121) USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.211 K(o=-0.21,f=-0.78) USER MOD Single : A 96 LYS NZ :NH3+ 158:sc= -0.442 (180deg=-0.803) USER MOD Single : A 97 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0161) USER MOD Single : A 99 LYS NZ :NH3+ -156:sc= -0.0115 (180deg=-0.547) USER MOD Single : A 104 LYS NZ :NH3+ 162:sc= -0.11 (180deg=-0.543) USER MOD Single : A 105 SER OG : rot -7:sc= 0.986 USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 116 LYS NZ :NH3+ 163:sc= -0.167 (180deg=-0.678) USER MOD Single : A 117 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 120 GLN : amide:sc= -0.729 K(o=-0.73,f=0) USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.869 -5.122 7.854 1.00 0.00 N ATOM 46 CA GLN A 65 -11.537 -5.128 6.435 1.00 0.00 C ATOM 47 C GLN A 65 -10.179 -5.764 6.167 1.00 0.00 C ATOM 48 O GLN A 65 -9.333 -5.855 7.056 1.00 0.00 O ATOM 49 CB GLN A 65 -11.528 -3.696 5.913 1.00 0.00 C ATOM 50 CG GLN A 65 -12.754 -2.894 6.306 1.00 0.00 C ATOM 51 CD GLN A 65 -12.409 -1.465 6.672 1.00 0.00 C ATOM 52 OE1 GLN A 65 -12.330 -0.595 5.808 1.00 0.00 O ATOM 53 NE2 GLN A 65 -12.202 -1.218 7.960 1.00 0.00 N ATOM 0 HA GLN A 65 -12.293 -5.722 5.921 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.638 -3.189 6.286 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.451 -3.716 4.826 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.466 -2.894 5.481 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -13.246 -3.375 7.151 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -12.278 -1.972 8.643 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -11.967 -0.274 8.267 1.00 0.00 H new ATOM 62 N LEU A 66 -9.978 -6.193 4.923 1.00 0.00 N ATOM 63 CA LEU A 66 -8.721 -6.804 4.514 1.00 0.00 C ATOM 64 C LEU A 66 -8.040 -5.947 3.449 1.00 0.00 C ATOM 65 O LEU A 66 -8.704 -5.232 2.696 1.00 0.00 O ATOM 66 CB LEU A 66 -8.957 -8.217 3.972 1.00 0.00 C ATOM 67 CG LEU A 66 -9.645 -9.179 4.942 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.682 -10.584 4.362 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.939 -9.176 6.289 1.00 0.00 C ATOM 0 H LEU A 66 -10.674 -6.127 4.180 1.00 0.00 H new ATOM 0 HA LEU A 66 -8.073 -6.870 5.388 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.560 -8.146 3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.996 -8.643 3.682 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.670 -8.841 5.092 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.175 -11.255 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.233 -10.575 3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.664 -10.930 4.182 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.443 -9.866 6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.903 -9.488 6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.964 -8.171 6.711 1.00 0.00 H new ATOM 81 N CYS A 67 -6.714 -6.022 3.392 1.00 0.00 N ATOM 82 CA CYS A 67 -5.935 -5.254 2.422 1.00 0.00 C ATOM 83 C CYS A 67 -6.533 -5.371 1.017 1.00 0.00 C ATOM 84 O CYS A 67 -7.202 -6.355 0.701 1.00 0.00 O ATOM 85 CB CYS A 67 -4.488 -5.741 2.432 1.00 0.00 C ATOM 86 SG CYS A 67 -3.430 -4.962 1.193 1.00 0.00 S ATOM 0 H CYS A 67 -6.153 -6.609 4.009 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.963 -4.202 2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.064 -5.561 3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.479 -6.819 2.273 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.988 -3.829 1.651 1.00 0.00 H new ATOM 91 N CYS A 68 -6.277 -4.367 0.172 1.00 0.00 N ATOM 92 CA CYS A 68 -6.820 -4.348 -1.188 1.00 0.00 C ATOM 93 C CYS A 68 -5.731 -4.261 -2.259 1.00 0.00 C ATOM 94 O CYS A 68 -5.922 -3.620 -3.292 1.00 0.00 O ATOM 95 CB CYS A 68 -7.792 -3.175 -1.339 1.00 0.00 C ATOM 96 SG CYS A 68 -9.373 -3.439 -0.502 1.00 0.00 S ATOM 0 H CYS A 68 -5.699 -3.560 0.406 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.342 -5.293 -1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -7.326 -2.273 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -7.976 -2.999 -2.399 1.00 0.00 H new ATOM 0 HG CYS A 68 -10.135 -2.401 -0.677 1.00 0.00 H new ATOM 102 N LEU A 69 -4.591 -4.895 -2.011 1.00 0.00 N ATOM 103 CA LEU A 69 -3.501 -4.907 -2.980 1.00 0.00 C ATOM 104 C LEU A 69 -3.143 -6.336 -3.367 1.00 0.00 C ATOM 105 O LEU A 69 -3.550 -7.291 -2.704 1.00 0.00 O ATOM 106 CB LEU A 69 -2.274 -4.197 -2.420 1.00 0.00 C ATOM 107 CG LEU A 69 -2.495 -2.729 -2.080 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.251 -2.135 -1.438 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.878 -1.947 -3.329 1.00 0.00 C ATOM 0 H LEU A 69 -4.397 -5.406 -1.150 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.836 -4.375 -3.871 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.946 -4.720 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.464 -4.271 -3.146 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.314 -2.660 -1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.429 -1.086 -1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -1.020 -2.678 -0.522 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.412 -2.215 -2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.033 -0.900 -3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.079 -2.024 -4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.798 -2.357 -3.747 1.00 0.00 H new ATOM 121 N ARG A 70 -2.380 -6.475 -4.444 1.00 0.00 N ATOM 122 CA ARG A 70 -1.968 -7.787 -4.920 1.00 0.00 C ATOM 123 C ARG A 70 -0.469 -7.829 -5.181 1.00 0.00 C ATOM 124 O ARG A 70 0.035 -7.124 -6.055 1.00 0.00 O ATOM 125 CB ARG A 70 -2.712 -8.148 -6.204 1.00 0.00 C ATOM 126 CG ARG A 70 -4.212 -7.936 -6.125 1.00 0.00 C ATOM 127 CD ARG A 70 -4.923 -8.624 -7.282 1.00 0.00 C ATOM 128 NE ARG A 70 -4.493 -10.014 -7.443 1.00 0.00 N ATOM 129 CZ ARG A 70 -4.401 -10.643 -8.619 1.00 0.00 C ATOM 130 NH1 ARG A 70 -4.726 -10.024 -9.749 1.00 0.00 N ATOM 131 NH2 ARG A 70 -3.986 -11.901 -8.661 1.00 0.00 N ATOM 0 H ARG A 70 -2.035 -5.695 -5.003 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.212 -8.511 -4.142 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.313 -7.551 -7.024 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.515 -9.192 -6.445 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.588 -8.326 -5.179 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.433 -6.869 -6.141 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -6.000 -8.595 -7.114 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.729 -8.076 -8.204 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.247 -10.537 -6.602 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.050 -9.057 -9.726 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -4.651 -10.516 -10.640 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.738 -12.385 -7.798 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.914 -12.385 -9.556 1.00 0.00 H new ATOM 145 N GLU A 71 0.241 -8.653 -4.422 1.00 0.00 N ATOM 146 CA GLU A 71 1.678 -8.789 -4.600 1.00 0.00 C ATOM 147 C GLU A 71 1.986 -10.060 -5.383 1.00 0.00 C ATOM 148 O GLU A 71 1.841 -11.170 -4.869 1.00 0.00 O ATOM 149 CB GLU A 71 2.398 -8.811 -3.252 1.00 0.00 C ATOM 150 CG GLU A 71 3.908 -8.690 -3.377 1.00 0.00 C ATOM 151 CD GLU A 71 4.614 -8.767 -2.038 1.00 0.00 C ATOM 152 OE1 GLU A 71 4.694 -7.729 -1.347 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.092 -9.864 -1.683 1.00 0.00 O ATOM 0 H GLU A 71 -0.153 -9.234 -3.682 1.00 0.00 H new ATOM 0 HA GLU A 71 2.038 -7.926 -5.161 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.025 -7.994 -2.635 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.156 -9.739 -2.733 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.280 -9.484 -4.025 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.154 -7.744 -3.859 1.00 0.00 H new ATOM 160 N ASP A 72 2.401 -9.887 -6.634 1.00 0.00 N ATOM 161 CA ASP A 72 2.713 -11.017 -7.502 1.00 0.00 C ATOM 162 C ASP A 72 1.527 -11.969 -7.596 1.00 0.00 C ATOM 163 O ASP A 72 1.694 -13.166 -7.834 1.00 0.00 O ATOM 164 CB ASP A 72 3.954 -11.759 -7.004 1.00 0.00 C ATOM 165 CG ASP A 72 5.240 -11.062 -7.406 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.387 -10.735 -8.603 1.00 0.00 O ATOM 167 OD2 ASP A 72 6.096 -10.839 -6.526 1.00 0.00 O ATOM 0 H ASP A 72 2.529 -8.974 -7.070 1.00 0.00 H new ATOM 0 HA ASP A 72 2.923 -10.628 -8.498 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.913 -11.843 -5.918 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.953 -12.773 -7.403 1.00 0.00 H new ATOM 172 N GLY A 73 0.327 -11.426 -7.408 1.00 0.00 N ATOM 173 CA GLY A 73 -0.875 -12.234 -7.489 1.00 0.00 C ATOM 174 C GLY A 73 -1.454 -12.591 -6.132 1.00 0.00 C ATOM 175 O GLY A 73 -2.526 -13.190 -6.054 1.00 0.00 O ATOM 0 H GLY A 73 0.167 -10.440 -7.201 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.627 -11.696 -8.067 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.651 -13.152 -8.033 1.00 0.00 H new ATOM 179 N GLU A 74 -0.759 -12.224 -5.058 1.00 0.00 N ATOM 180 CA GLU A 74 -1.237 -12.535 -3.714 1.00 0.00 C ATOM 181 C GLU A 74 -2.067 -11.399 -3.133 1.00 0.00 C ATOM 182 O GLU A 74 -1.597 -10.266 -3.025 1.00 0.00 O ATOM 183 CB GLU A 74 -0.066 -12.853 -2.779 1.00 0.00 C ATOM 184 CG GLU A 74 0.208 -14.339 -2.621 1.00 0.00 C ATOM 185 CD GLU A 74 -1.059 -15.145 -2.410 1.00 0.00 C ATOM 186 OE1 GLU A 74 -1.709 -14.971 -1.357 1.00 0.00 O ATOM 187 OE2 GLU A 74 -1.413 -15.935 -3.310 1.00 0.00 O ATOM 0 H GLU A 74 0.126 -11.717 -5.090 1.00 0.00 H new ATOM 0 HA GLU A 74 -1.876 -13.414 -3.798 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.832 -12.366 -3.159 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.270 -12.425 -1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.725 -14.706 -3.508 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.878 -14.494 -1.775 1.00 0.00 H new ATOM 194 N ARG A 75 -3.303 -11.716 -2.743 1.00 0.00 N ATOM 195 CA ARG A 75 -4.199 -10.719 -2.170 1.00 0.00 C ATOM 196 C ARG A 75 -3.877 -10.486 -0.696 1.00 0.00 C ATOM 197 O ARG A 75 -4.745 -10.622 0.161 1.00 0.00 O ATOM 198 CB ARG A 75 -5.653 -11.187 -2.291 1.00 0.00 C ATOM 199 CG ARG A 75 -6.129 -11.415 -3.721 1.00 0.00 C ATOM 200 CD ARG A 75 -6.359 -10.111 -4.476 1.00 0.00 C ATOM 201 NE ARG A 75 -6.512 -8.955 -3.583 1.00 0.00 N ATOM 202 CZ ARG A 75 -7.682 -8.508 -3.122 1.00 0.00 C ATOM 203 NH1 ARG A 75 -8.821 -9.096 -3.467 1.00 0.00 N ATOM 204 NH2 ARG A 75 -7.711 -7.463 -2.304 1.00 0.00 N ATOM 0 H ARG A 75 -3.702 -12.652 -2.814 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.062 -9.788 -2.719 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.770 -12.115 -1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.300 -10.446 -1.820 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.391 -12.014 -4.255 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.055 -11.990 -3.705 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.521 -9.935 -5.151 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.251 -10.207 -5.094 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.667 -8.461 -3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.810 -9.901 -4.093 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.707 -8.742 -3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -6.842 -7.005 -2.030 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.603 -7.118 -1.949 1.00 0.00 H new ATOM 218 N CYS A 76 -2.638 -10.079 -0.430 1.00 0.00 N ATOM 219 CA CYS A 76 -2.156 -9.799 0.927 1.00 0.00 C ATOM 220 C CYS A 76 -2.824 -10.678 2.005 1.00 0.00 C ATOM 221 O CYS A 76 -2.286 -11.724 2.373 1.00 0.00 O ATOM 222 CB CYS A 76 -2.332 -8.309 1.229 1.00 0.00 C ATOM 223 SG CYS A 76 -1.391 -7.721 2.655 1.00 0.00 S ATOM 0 H CYS A 76 -1.933 -9.932 -1.152 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.097 -10.056 0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.035 -7.735 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.390 -8.107 1.399 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.685 -6.476 2.885 1.00 0.00 H new ATOM 228 N GLY A 77 -3.987 -10.260 2.512 1.00 0.00 N ATOM 229 CA GLY A 77 -4.667 -11.035 3.537 1.00 0.00 C ATOM 230 C GLY A 77 -4.627 -10.363 4.896 1.00 0.00 C ATOM 231 O GLY A 77 -5.446 -10.659 5.768 1.00 0.00 O ATOM 0 H GLY A 77 -4.466 -9.404 2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -5.705 -11.190 3.242 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -4.206 -12.020 3.609 1.00 0.00 H new ATOM 235 N ARG A 78 -3.669 -9.460 5.080 1.00 0.00 N ATOM 236 CA ARG A 78 -3.526 -8.740 6.340 1.00 0.00 C ATOM 237 C ARG A 78 -4.651 -7.721 6.506 1.00 0.00 C ATOM 238 O ARG A 78 -5.139 -7.156 5.529 1.00 0.00 O ATOM 239 CB ARG A 78 -2.167 -8.038 6.397 1.00 0.00 C ATOM 240 CG ARG A 78 -1.933 -7.266 7.684 1.00 0.00 C ATOM 241 CD ARG A 78 -0.715 -6.365 7.577 1.00 0.00 C ATOM 242 NE ARG A 78 -0.645 -5.406 8.682 1.00 0.00 N ATOM 243 CZ ARG A 78 0.172 -5.513 9.734 1.00 0.00 C ATOM 244 NH1 ARG A 78 0.992 -6.551 9.868 1.00 0.00 N ATOM 245 NH2 ARG A 78 0.160 -4.573 10.669 1.00 0.00 N ATOM 0 H ARG A 78 -2.979 -9.209 4.371 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.586 -9.459 7.157 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.379 -8.782 6.281 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -2.086 -7.353 5.553 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.813 -6.665 7.914 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.799 -7.965 8.510 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.188 -6.975 7.568 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.744 -5.826 6.630 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.265 -4.597 8.646 1.00 0.00 H new ATOM 0 HH11 ARG A 78 1.005 -7.285 9.160 1.00 0.00 H new ATOM 0 HH12 ARG A 78 1.608 -6.613 10.679 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -0.470 -3.775 10.582 1.00 0.00 H new ATOM 0 HH22 ARG A 78 0.781 -4.647 11.475 1.00 0.00 H new ATOM 259 N ALA A 79 -5.056 -7.491 7.751 1.00 0.00 N ATOM 260 CA ALA A 79 -6.132 -6.549 8.045 1.00 0.00 C ATOM 261 C ALA A 79 -5.799 -5.141 7.561 1.00 0.00 C ATOM 262 O ALA A 79 -4.636 -4.736 7.548 1.00 0.00 O ATOM 263 CB ALA A 79 -6.419 -6.534 9.539 1.00 0.00 C ATOM 0 H ALA A 79 -4.656 -7.944 8.573 1.00 0.00 H new ATOM 0 HA ALA A 79 -7.020 -6.882 7.508 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.223 -5.828 9.748 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.718 -7.531 9.862 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.522 -6.232 10.079 1.00 0.00 H new ATOM 269 N ALA A 80 -6.831 -4.402 7.160 1.00 0.00 N ATOM 270 CA ALA A 80 -6.656 -3.032 6.693 1.00 0.00 C ATOM 271 C ALA A 80 -6.301 -2.121 7.862 1.00 0.00 C ATOM 272 O ALA A 80 -6.711 -2.373 8.996 1.00 0.00 O ATOM 273 CB ALA A 80 -7.915 -2.542 5.993 1.00 0.00 C ATOM 0 H ALA A 80 -7.797 -4.730 7.150 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.837 -3.009 5.974 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.766 -1.518 5.651 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.128 -3.183 5.137 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.754 -2.574 6.688 1.00 0.00 H new ATOM 279 N GLY A 81 -5.549 -1.061 7.587 1.00 0.00 N ATOM 280 CA GLY A 81 -5.140 -0.158 8.645 1.00 0.00 C ATOM 281 C GLY A 81 -5.808 1.204 8.587 1.00 0.00 C ATOM 282 O GLY A 81 -7.027 1.308 8.439 1.00 0.00 O ATOM 0 H GLY A 81 -5.217 -0.812 6.655 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.361 -0.619 9.608 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -4.059 -0.024 8.596 1.00 0.00 H new ATOM 286 N ASN A 82 -4.993 2.250 8.705 1.00 0.00 N ATOM 287 CA ASN A 82 -5.488 3.622 8.703 1.00 0.00 C ATOM 288 C ASN A 82 -4.972 4.409 7.499 1.00 0.00 C ATOM 289 O ASN A 82 -5.009 5.639 7.496 1.00 0.00 O ATOM 290 CB ASN A 82 -5.043 4.319 9.989 1.00 0.00 C ATOM 291 CG ASN A 82 -6.137 5.163 10.610 1.00 0.00 C ATOM 292 OD1 ASN A 82 -7.056 5.611 9.926 1.00 0.00 O ATOM 293 ND2 ASN A 82 -6.038 5.387 11.915 1.00 0.00 N ATOM 0 H ASN A 82 -3.981 2.171 8.804 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.576 3.588 8.642 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.717 3.569 10.709 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -4.181 4.951 9.775 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -6.742 5.951 12.390 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.258 4.995 12.442 1.00 0.00 H new ATOM 300 N ALA A 83 -4.499 3.705 6.478 1.00 0.00 N ATOM 301 CA ALA A 83 -3.972 4.363 5.288 1.00 0.00 C ATOM 302 C ALA A 83 -4.860 4.128 4.072 1.00 0.00 C ATOM 303 O ALA A 83 -5.714 3.242 4.071 1.00 0.00 O ATOM 304 CB ALA A 83 -2.556 3.885 5.006 1.00 0.00 C ATOM 0 H ALA A 83 -4.469 2.686 6.449 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.957 5.435 5.483 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -2.174 4.384 4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.916 4.121 5.856 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.561 2.807 4.844 1.00 0.00 H new ATOM 310 N SER A 84 -4.648 4.936 3.039 1.00 0.00 N ATOM 311 CA SER A 84 -5.414 4.820 1.806 1.00 0.00 C ATOM 312 C SER A 84 -4.482 4.763 0.604 1.00 0.00 C ATOM 313 O SER A 84 -3.336 5.209 0.671 1.00 0.00 O ATOM 314 CB SER A 84 -6.373 6.002 1.655 1.00 0.00 C ATOM 315 OG SER A 84 -5.699 7.140 1.143 1.00 0.00 O ATOM 0 H SER A 84 -3.950 5.680 3.032 1.00 0.00 H new ATOM 0 HA SER A 84 -5.993 3.898 1.853 1.00 0.00 H new ATOM 0 HB2 SER A 84 -7.191 5.729 0.988 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.816 6.241 2.622 1.00 0.00 H new ATOM 0 HG SER A 84 -6.332 7.882 1.053 1.00 0.00 H new ATOM 321 N PHE A 85 -4.978 4.211 -0.493 1.00 0.00 N ATOM 322 CA PHE A 85 -4.199 4.109 -1.718 1.00 0.00 C ATOM 323 C PHE A 85 -4.309 5.408 -2.506 1.00 0.00 C ATOM 324 O PHE A 85 -5.375 5.743 -3.024 1.00 0.00 O ATOM 325 CB PHE A 85 -4.701 2.930 -2.546 1.00 0.00 C ATOM 326 CG PHE A 85 -3.913 2.658 -3.796 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.703 1.983 -3.744 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.412 3.040 -5.029 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.009 1.692 -4.905 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.721 2.762 -6.187 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.523 2.084 -6.128 1.00 0.00 C ATOM 0 H PHE A 85 -5.920 3.825 -0.560 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.150 3.941 -1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.689 2.035 -1.923 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.740 3.113 -2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.299 1.682 -2.789 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.355 3.563 -5.084 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.070 1.161 -4.857 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.118 3.075 -7.141 1.00 0.00 H new ATOM 0 HZ PHE A 85 -1.985 1.859 -7.037 1.00 0.00 H new ATOM 341 N SER A 86 -3.206 6.139 -2.587 1.00 0.00 N ATOM 342 CA SER A 86 -3.184 7.416 -3.286 1.00 0.00 C ATOM 343 C SER A 86 -2.299 7.361 -4.532 1.00 0.00 C ATOM 344 O SER A 86 -1.868 6.291 -4.957 1.00 0.00 O ATOM 345 CB SER A 86 -2.688 8.507 -2.334 1.00 0.00 C ATOM 346 OG SER A 86 -1.429 8.163 -1.780 1.00 0.00 O ATOM 0 H SER A 86 -2.312 5.868 -2.176 1.00 0.00 H new ATOM 0 HA SER A 86 -4.198 7.645 -3.614 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.608 9.453 -2.869 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.414 8.654 -1.534 1.00 0.00 H new ATOM 0 HG SER A 86 -1.131 8.876 -1.177 1.00 0.00 H new ATOM 352 N LYS A 87 -2.080 8.526 -5.133 1.00 0.00 N ATOM 353 CA LYS A 87 -1.237 8.647 -6.324 1.00 0.00 C ATOM 354 C LYS A 87 0.245 8.595 -5.957 1.00 0.00 C ATOM 355 O LYS A 87 1.043 7.945 -6.634 1.00 0.00 O ATOM 356 CB LYS A 87 -1.545 9.946 -7.084 1.00 0.00 C ATOM 357 CG LYS A 87 -1.956 11.110 -6.192 1.00 0.00 C ATOM 358 CD LYS A 87 -3.470 11.168 -6.021 1.00 0.00 C ATOM 359 CE LYS A 87 -3.884 11.317 -4.561 1.00 0.00 C ATOM 360 NZ LYS A 87 -2.910 12.121 -3.775 1.00 0.00 N ATOM 0 H LYS A 87 -2.478 9.409 -4.813 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.462 7.801 -6.973 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -0.664 10.236 -7.657 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -2.343 9.753 -7.801 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -1.481 11.009 -5.216 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -1.600 12.045 -6.624 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -3.866 12.005 -6.596 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -3.914 10.261 -6.431 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -4.865 11.789 -4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -3.982 10.329 -4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -3.399 12.577 -2.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -2.160 11.499 -3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -2.489 12.850 -4.386 1.00 0.00 H new ATOM 374 N ARG A 88 0.603 9.285 -4.880 1.00 0.00 N ATOM 375 CA ARG A 88 1.982 9.320 -4.404 1.00 0.00 C ATOM 376 C ARG A 88 2.522 7.906 -4.261 1.00 0.00 C ATOM 377 O ARG A 88 3.670 7.626 -4.606 1.00 0.00 O ATOM 378 CB ARG A 88 2.029 10.040 -3.053 1.00 0.00 C ATOM 379 CG ARG A 88 3.341 9.891 -2.294 1.00 0.00 C ATOM 380 CD ARG A 88 3.104 9.446 -0.857 1.00 0.00 C ATOM 381 NE ARG A 88 2.049 10.228 -0.209 1.00 0.00 N ATOM 382 CZ ARG A 88 2.008 10.501 1.095 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.962 10.072 1.910 1.00 0.00 N ATOM 384 NH2 ARG A 88 1.001 11.211 1.586 1.00 0.00 N ATOM 0 H ARG A 88 -0.048 9.832 -4.316 1.00 0.00 H new ATOM 0 HA ARG A 88 2.601 9.856 -5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.838 11.101 -3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.219 9.663 -2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.976 9.165 -2.801 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.876 10.841 -2.299 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.833 8.390 -0.844 1.00 0.00 H new ATOM 0 HD3 ARG A 88 4.029 9.545 -0.289 1.00 0.00 H new ATOM 0 HE ARG A 88 1.295 10.588 -0.795 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.740 9.526 1.541 1.00 0.00 H new ATOM 0 HH12 ARG A 88 2.918 10.289 2.906 1.00 0.00 H new ATOM 0 HH21 ARG A 88 0.263 11.545 0.966 1.00 0.00 H new ATOM 0 HH22 ARG A 88 0.965 11.423 2.583 1.00 0.00 H new ATOM 398 N ILE A 89 1.683 7.023 -3.745 1.00 0.00 N ATOM 399 CA ILE A 89 2.059 5.635 -3.562 1.00 0.00 C ATOM 400 C ILE A 89 2.147 4.931 -4.911 1.00 0.00 C ATOM 401 O ILE A 89 3.034 4.110 -5.135 1.00 0.00 O ATOM 402 CB ILE A 89 1.055 4.911 -2.646 1.00 0.00 C ATOM 403 CG1 ILE A 89 1.026 5.589 -1.275 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.416 3.439 -2.510 1.00 0.00 C ATOM 405 CD1 ILE A 89 0.006 5.002 -0.325 1.00 0.00 C ATOM 0 H ILE A 89 0.734 7.246 -3.445 1.00 0.00 H new ATOM 0 HA ILE A 89 3.038 5.606 -3.084 1.00 0.00 H new ATOM 0 HB ILE A 89 0.062 4.973 -3.092 1.00 0.00 H new ATOM 0 HG12 ILE A 89 2.015 5.515 -0.823 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.815 6.650 -1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.694 2.946 -1.859 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.399 2.968 -3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.414 3.347 -2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.045 5.534 0.625 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.991 5.100 -0.755 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.227 3.948 -0.159 1.00 0.00 H new ATOM 417 N GLN A 90 1.227 5.267 -5.810 1.00 0.00 N ATOM 418 CA GLN A 90 1.220 4.681 -7.144 1.00 0.00 C ATOM 419 C GLN A 90 2.530 5.003 -7.852 1.00 0.00 C ATOM 420 O GLN A 90 3.124 4.154 -8.515 1.00 0.00 O ATOM 421 CB GLN A 90 0.042 5.219 -7.960 1.00 0.00 C ATOM 422 CG GLN A 90 -0.182 4.478 -9.268 1.00 0.00 C ATOM 423 CD GLN A 90 -0.214 5.405 -10.470 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.815 5.669 -11.091 1.00 0.00 O ATOM 425 NE2 GLN A 90 -1.400 5.902 -10.802 1.00 0.00 N ATOM 0 H GLN A 90 0.480 5.940 -5.639 1.00 0.00 H new ATOM 0 HA GLN A 90 1.114 3.600 -7.052 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.864 5.158 -7.358 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.211 6.274 -8.174 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.610 3.742 -9.404 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.122 3.929 -9.213 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -2.227 5.655 -10.258 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -1.484 6.530 -11.601 1.00 0.00 H new ATOM 434 N LYS A 91 2.969 6.247 -7.693 1.00 0.00 N ATOM 435 CA LYS A 91 4.207 6.710 -8.296 1.00 0.00 C ATOM 436 C LYS A 91 5.404 6.074 -7.594 1.00 0.00 C ATOM 437 O LYS A 91 6.249 5.445 -8.232 1.00 0.00 O ATOM 438 CB LYS A 91 4.268 8.237 -8.214 1.00 0.00 C ATOM 439 CG LYS A 91 4.508 8.914 -9.556 1.00 0.00 C ATOM 440 CD LYS A 91 5.967 8.847 -9.977 1.00 0.00 C ATOM 441 CE LYS A 91 6.640 10.204 -9.852 1.00 0.00 C ATOM 442 NZ LYS A 91 6.560 10.737 -8.465 1.00 0.00 N ATOM 0 H LYS A 91 2.479 6.955 -7.147 1.00 0.00 H new ATOM 0 HA LYS A 91 4.239 6.414 -9.344 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.333 8.607 -7.793 1.00 0.00 H new ATOM 0 HB3 LYS A 91 5.063 8.523 -7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 91 3.889 8.439 -10.317 1.00 0.00 H new ATOM 0 HG3 LYS A 91 4.196 9.957 -9.497 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.493 8.119 -9.359 1.00 0.00 H new ATOM 0 HD3 LYS A 91 6.035 8.498 -11.008 1.00 0.00 H new ATOM 0 HE2 LYS A 91 7.685 10.120 -10.149 1.00 0.00 H new ATOM 0 HE3 LYS A 91 6.169 10.907 -10.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 7.233 11.522 -8.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 5.596 11.079 -8.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 6.795 9.982 -7.789 1.00 0.00 H new ATOM 456 N SER A 92 5.462 6.229 -6.273 1.00 0.00 N ATOM 457 CA SER A 92 6.547 5.652 -5.485 1.00 0.00 C ATOM 458 C SER A 92 6.699 4.170 -5.816 1.00 0.00 C ATOM 459 O SER A 92 7.797 3.619 -5.770 1.00 0.00 O ATOM 460 CB SER A 92 6.274 5.836 -3.990 1.00 0.00 C ATOM 461 OG SER A 92 7.400 5.464 -3.213 1.00 0.00 O ATOM 0 H SER A 92 4.773 6.747 -5.728 1.00 0.00 H new ATOM 0 HA SER A 92 7.475 6.167 -5.733 1.00 0.00 H new ATOM 0 HB2 SER A 92 6.019 6.877 -3.790 1.00 0.00 H new ATOM 0 HB3 SER A 92 5.413 5.235 -3.698 1.00 0.00 H new ATOM 0 HG SER A 92 7.199 5.593 -2.263 1.00 0.00 H new ATOM 467 N ILE A 93 5.579 3.538 -6.154 1.00 0.00 N ATOM 468 CA ILE A 93 5.568 2.127 -6.522 1.00 0.00 C ATOM 469 C ILE A 93 6.170 1.946 -7.915 1.00 0.00 C ATOM 470 O ILE A 93 7.113 1.177 -8.104 1.00 0.00 O ATOM 471 CB ILE A 93 4.118 1.560 -6.489 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.665 1.350 -5.044 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.994 0.251 -7.266 1.00 0.00 C ATOM 474 CD1 ILE A 93 2.183 1.068 -4.916 1.00 0.00 C ATOM 0 H ILE A 93 4.662 3.985 -6.180 1.00 0.00 H new ATOM 0 HA ILE A 93 6.169 1.577 -5.798 1.00 0.00 H new ATOM 0 HB ILE A 93 3.473 2.294 -6.973 1.00 0.00 H new ATOM 0 HG12 ILE A 93 4.224 0.520 -4.612 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.911 2.238 -4.461 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.966 -0.106 -7.215 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.269 0.419 -8.307 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.659 -0.495 -6.831 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.929 0.929 -3.865 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.617 1.908 -5.318 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.935 0.164 -5.472 1.00 0.00 H new ATOM 486 N SER A 94 5.612 2.664 -8.882 1.00 0.00 N ATOM 487 CA SER A 94 6.072 2.587 -10.262 1.00 0.00 C ATOM 488 C SER A 94 7.583 2.787 -10.351 1.00 0.00 C ATOM 489 O SER A 94 8.235 2.246 -11.243 1.00 0.00 O ATOM 490 CB SER A 94 5.350 3.629 -11.117 1.00 0.00 C ATOM 491 OG SER A 94 5.269 3.212 -12.469 1.00 0.00 O ATOM 0 H SER A 94 4.836 3.309 -8.734 1.00 0.00 H new ATOM 0 HA SER A 94 5.840 1.592 -10.641 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.347 3.795 -10.724 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.877 4.581 -11.058 1.00 0.00 H new ATOM 0 HG SER A 94 4.802 3.895 -12.994 1.00 0.00 H new ATOM 497 N GLN A 95 8.135 3.570 -9.427 1.00 0.00 N ATOM 498 CA GLN A 95 9.572 3.821 -9.412 1.00 0.00 C ATOM 499 C GLN A 95 10.291 2.688 -8.687 1.00 0.00 C ATOM 500 O GLN A 95 11.422 2.337 -9.026 1.00 0.00 O ATOM 501 CB GLN A 95 9.883 5.161 -8.745 1.00 0.00 C ATOM 502 CG GLN A 95 11.156 5.810 -9.265 1.00 0.00 C ATOM 503 CD GLN A 95 11.001 6.347 -10.676 1.00 0.00 C ATOM 504 OE1 GLN A 95 11.168 5.618 -11.654 1.00 0.00 O ATOM 505 NE2 GLN A 95 10.689 7.634 -10.788 1.00 0.00 N ATOM 0 H GLN A 95 7.614 4.037 -8.685 1.00 0.00 H new ATOM 0 HA GLN A 95 9.926 3.865 -10.442 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.046 5.841 -8.903 1.00 0.00 H new ATOM 0 HB3 GLN A 95 9.973 5.011 -7.669 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.443 6.624 -8.599 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.966 5.081 -9.244 1.00 0.00 H new ATOM 0 HE21 GLN A 95 10.560 8.202 -9.951 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.579 8.054 -11.711 1.00 0.00 H new ATOM 514 N LYS A 96 9.626 2.124 -7.684 1.00 0.00 N ATOM 515 CA LYS A 96 10.185 1.009 -6.928 1.00 0.00 C ATOM 516 C LYS A 96 10.398 -0.192 -7.843 1.00 0.00 C ATOM 517 O LYS A 96 11.251 -1.041 -7.585 1.00 0.00 O ATOM 518 CB LYS A 96 9.247 0.611 -5.783 1.00 0.00 C ATOM 519 CG LYS A 96 9.452 1.409 -4.507 1.00 0.00 C ATOM 520 CD LYS A 96 8.486 0.974 -3.415 1.00 0.00 C ATOM 521 CE LYS A 96 8.647 -0.501 -3.086 1.00 0.00 C ATOM 522 NZ LYS A 96 10.078 -0.913 -3.065 1.00 0.00 N ATOM 0 H LYS A 96 8.700 2.420 -7.376 1.00 0.00 H new ATOM 0 HA LYS A 96 11.142 1.325 -6.513 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.216 0.733 -6.113 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.388 -0.447 -5.563 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.477 1.283 -4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.314 2.470 -4.714 1.00 0.00 H new ATOM 0 HD2 LYS A 96 8.657 1.569 -2.518 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.462 1.167 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 96 8.196 -0.708 -2.116 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.108 -1.098 -3.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 10.182 -1.777 -2.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 10.400 -1.098 -4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 10.652 -0.153 -2.648 1.00 0.00 H new ATOM 536 N LYS A 97 9.615 -0.247 -8.918 1.00 0.00 N ATOM 537 CA LYS A 97 9.689 -1.348 -9.866 1.00 0.00 C ATOM 538 C LYS A 97 9.192 -2.625 -9.203 1.00 0.00 C ATOM 539 O LYS A 97 9.942 -3.583 -9.023 1.00 0.00 O ATOM 540 CB LYS A 97 11.120 -1.532 -10.383 1.00 0.00 C ATOM 541 CG LYS A 97 11.202 -1.697 -11.893 1.00 0.00 C ATOM 542 CD LYS A 97 11.277 -0.352 -12.599 1.00 0.00 C ATOM 543 CE LYS A 97 12.667 0.257 -12.492 1.00 0.00 C ATOM 544 NZ LYS A 97 13.637 -0.401 -13.413 1.00 0.00 N ATOM 0 H LYS A 97 8.921 0.463 -9.152 1.00 0.00 H new ATOM 0 HA LYS A 97 9.054 -1.117 -10.722 1.00 0.00 H new ATOM 0 HB2 LYS A 97 11.719 -0.671 -10.086 1.00 0.00 H new ATOM 0 HB3 LYS A 97 11.561 -2.407 -9.905 1.00 0.00 H new ATOM 0 HG2 LYS A 97 12.079 -2.292 -12.148 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.330 -2.247 -12.248 1.00 0.00 H new ATOM 0 HD2 LYS A 97 11.013 -0.476 -13.649 1.00 0.00 H new ATOM 0 HD3 LYS A 97 10.546 0.329 -12.165 1.00 0.00 H new ATOM 0 HE2 LYS A 97 12.615 1.322 -12.720 1.00 0.00 H new ATOM 0 HE3 LYS A 97 13.024 0.168 -11.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 14.533 0.128 -13.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 13.809 -1.376 -13.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 13.247 -0.414 -14.377 1.00 0.00 H new ATOM 558 N VAL A 98 7.917 -2.618 -8.828 1.00 0.00 N ATOM 559 CA VAL A 98 7.301 -3.762 -8.169 1.00 0.00 C ATOM 560 C VAL A 98 5.957 -4.102 -8.805 1.00 0.00 C ATOM 561 O VAL A 98 5.351 -3.269 -9.480 1.00 0.00 O ATOM 562 CB VAL A 98 7.096 -3.489 -6.667 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.423 -3.164 -5.998 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.103 -2.358 -6.462 1.00 0.00 C ATOM 0 H VAL A 98 7.288 -1.828 -8.971 1.00 0.00 H new ATOM 0 HA VAL A 98 7.978 -4.608 -8.290 1.00 0.00 H new ATOM 0 HB VAL A 98 6.691 -4.389 -6.205 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.259 -2.974 -4.937 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.105 -4.006 -6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.857 -2.279 -6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 98 5.971 -2.179 -5.395 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.480 -1.453 -6.938 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.145 -2.630 -6.906 1.00 0.00 H new ATOM 574 N LYS A 99 5.492 -5.329 -8.583 1.00 0.00 N ATOM 575 CA LYS A 99 4.222 -5.773 -9.146 1.00 0.00 C ATOM 576 C LYS A 99 3.079 -5.605 -8.151 1.00 0.00 C ATOM 577 O LYS A 99 2.540 -6.586 -7.639 1.00 0.00 O ATOM 578 CB LYS A 99 4.310 -7.237 -9.580 1.00 0.00 C ATOM 579 CG LYS A 99 5.482 -7.535 -10.499 1.00 0.00 C ATOM 580 CD LYS A 99 5.024 -8.198 -11.788 1.00 0.00 C ATOM 581 CE LYS A 99 6.036 -9.222 -12.274 1.00 0.00 C ATOM 582 NZ LYS A 99 7.431 -8.712 -12.186 1.00 0.00 N ATOM 0 H LYS A 99 5.974 -6.030 -8.020 1.00 0.00 H new ATOM 0 HA LYS A 99 4.016 -5.148 -10.015 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.387 -7.865 -8.693 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.385 -7.512 -10.086 1.00 0.00 H new ATOM 0 HG2 LYS A 99 6.008 -6.609 -10.732 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.192 -8.185 -9.987 1.00 0.00 H new ATOM 0 HD2 LYS A 99 4.061 -8.683 -11.627 1.00 0.00 H new ATOM 0 HD3 LYS A 99 4.874 -7.439 -12.556 1.00 0.00 H new ATOM 0 HE2 LYS A 99 5.945 -10.132 -11.681 1.00 0.00 H new ATOM 0 HE3 LYS A 99 5.813 -9.491 -13.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 8.031 -9.222 -12.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 7.444 -7.696 -12.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 7.795 -8.861 -11.223 1.00 0.00 H new ATOM 596 N ILE A 100 2.718 -4.359 -7.876 1.00 0.00 N ATOM 597 CA ILE A 100 1.628 -4.069 -6.956 1.00 0.00 C ATOM 598 C ILE A 100 0.606 -3.154 -7.617 1.00 0.00 C ATOM 599 O ILE A 100 0.871 -1.974 -7.841 1.00 0.00 O ATOM 600 CB ILE A 100 2.130 -3.413 -5.652 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.127 -4.331 -4.942 1.00 0.00 C ATOM 602 CG2 ILE A 100 0.962 -3.086 -4.731 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.571 -3.811 -3.592 1.00 0.00 C ATOM 0 H ILE A 100 3.164 -3.534 -8.277 1.00 0.00 H new ATOM 0 HA ILE A 100 1.164 -5.022 -6.701 1.00 0.00 H new ATOM 0 HB ILE A 100 2.636 -2.482 -5.909 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.675 -5.314 -4.813 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.003 -4.464 -5.577 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.337 -2.624 -3.818 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.284 -2.397 -5.234 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.428 -4.003 -4.481 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.277 -4.512 -3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.052 -2.841 -3.716 1.00 0.00 H new ATOM 0 HD13 ILE A 100 2.704 -3.705 -2.940 1.00 0.00 H new ATOM 615 N GLU A 101 -0.555 -3.708 -7.941 1.00 0.00 N ATOM 616 CA GLU A 101 -1.610 -2.931 -8.573 1.00 0.00 C ATOM 617 C GLU A 101 -2.870 -2.949 -7.723 1.00 0.00 C ATOM 618 O GLU A 101 -2.997 -3.749 -6.796 1.00 0.00 O ATOM 619 CB GLU A 101 -1.916 -3.464 -9.975 1.00 0.00 C ATOM 620 CG GLU A 101 -2.635 -4.804 -9.987 1.00 0.00 C ATOM 621 CD GLU A 101 -3.715 -4.866 -11.049 1.00 0.00 C ATOM 622 OE1 GLU A 101 -3.765 -3.952 -11.900 1.00 0.00 O ATOM 623 OE2 GLU A 101 -4.513 -5.827 -11.031 1.00 0.00 O ATOM 0 H GLU A 101 -0.788 -4.687 -7.777 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.261 -1.902 -8.662 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.525 -2.732 -10.505 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.981 -3.560 -10.527 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.912 -5.601 -10.160 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.080 -4.984 -9.008 1.00 0.00 H new ATOM 630 N LEU A 102 -3.802 -2.069 -8.047 1.00 0.00 N ATOM 631 CA LEU A 102 -5.044 -1.984 -7.305 1.00 0.00 C ATOM 632 C LEU A 102 -6.118 -2.900 -7.892 1.00 0.00 C ATOM 633 O LEU A 102 -6.221 -3.065 -9.108 1.00 0.00 O ATOM 634 CB LEU A 102 -5.554 -0.542 -7.275 1.00 0.00 C ATOM 635 CG LEU A 102 -6.994 -0.404 -6.798 1.00 0.00 C ATOM 636 CD1 LEU A 102 -7.157 -0.971 -5.400 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.457 1.027 -6.829 1.00 0.00 C ATOM 0 H LEU A 102 -3.721 -1.406 -8.817 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.836 -2.315 -6.287 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.908 0.047 -6.624 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.471 -0.117 -8.275 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.616 -0.975 -7.487 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -8.194 -0.861 -5.081 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.888 -2.027 -5.402 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.506 -0.433 -4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.489 1.083 -6.482 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -6.822 1.629 -6.179 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.396 1.407 -7.849 1.00 0.00 H new ATOM 649 N ASP A 103 -6.917 -3.478 -7.006 1.00 0.00 N ATOM 650 CA ASP A 103 -8.016 -4.347 -7.404 1.00 0.00 C ATOM 651 C ASP A 103 -9.316 -3.561 -7.309 1.00 0.00 C ATOM 652 O ASP A 103 -9.533 -2.835 -6.340 1.00 0.00 O ATOM 653 CB ASP A 103 -8.084 -5.579 -6.502 1.00 0.00 C ATOM 654 CG ASP A 103 -9.181 -6.545 -6.916 1.00 0.00 C ATOM 655 OD1 ASP A 103 -8.997 -7.260 -7.925 1.00 0.00 O ATOM 656 OD2 ASP A 103 -10.226 -6.587 -6.232 1.00 0.00 O ATOM 0 H ASP A 103 -6.823 -3.359 -5.997 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.857 -4.686 -8.428 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -7.124 -6.094 -6.524 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.253 -5.263 -5.473 1.00 0.00 H new ATOM 661 N LYS A 104 -10.177 -3.697 -8.307 1.00 0.00 N ATOM 662 CA LYS A 104 -11.438 -2.961 -8.317 1.00 0.00 C ATOM 663 C LYS A 104 -12.576 -3.762 -7.696 1.00 0.00 C ATOM 664 O LYS A 104 -13.574 -3.192 -7.255 1.00 0.00 O ATOM 665 CB LYS A 104 -11.797 -2.557 -9.744 1.00 0.00 C ATOM 666 CG LYS A 104 -10.795 -1.603 -10.371 1.00 0.00 C ATOM 667 CD LYS A 104 -11.447 -0.283 -10.751 1.00 0.00 C ATOM 668 CE LYS A 104 -10.474 0.625 -11.482 1.00 0.00 C ATOM 669 NZ LYS A 104 -9.894 -0.038 -12.683 1.00 0.00 N ATOM 0 H LYS A 104 -10.030 -4.303 -9.114 1.00 0.00 H new ATOM 0 HA LYS A 104 -11.300 -2.067 -7.709 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.869 -3.453 -10.360 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -12.782 -2.090 -9.745 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -9.979 -1.419 -9.672 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -10.358 -2.063 -11.257 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -12.315 -0.473 -11.383 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -11.810 0.217 -9.853 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -10.986 1.539 -11.783 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -9.671 0.918 -10.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -9.488 0.682 -13.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -9.148 -0.700 -12.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -10.640 -0.559 -13.186 1.00 0.00 H new ATOM 683 N SER A 105 -12.424 -5.080 -7.649 1.00 0.00 N ATOM 684 CA SER A 105 -13.452 -5.945 -7.074 1.00 0.00 C ATOM 685 C SER A 105 -13.221 -6.154 -5.579 1.00 0.00 C ATOM 686 O SER A 105 -13.696 -7.131 -5.002 1.00 0.00 O ATOM 687 CB SER A 105 -13.460 -7.298 -7.787 1.00 0.00 C ATOM 688 OG SER A 105 -12.241 -7.991 -7.579 1.00 0.00 O ATOM 0 H SER A 105 -11.603 -5.573 -8.000 1.00 0.00 H new ATOM 0 HA SER A 105 -14.417 -5.457 -7.210 1.00 0.00 H new ATOM 0 HB2 SER A 105 -14.292 -7.900 -7.421 1.00 0.00 H new ATOM 0 HB3 SER A 105 -13.620 -7.149 -8.855 1.00 0.00 H new ATOM 0 HG SER A 105 -11.606 -7.404 -7.118 1.00 0.00 H new ATOM 694 N ALA A 106 -12.505 -5.223 -4.953 1.00 0.00 N ATOM 695 CA ALA A 106 -12.195 -5.322 -3.535 1.00 0.00 C ATOM 696 C ALA A 106 -13.381 -4.948 -2.645 1.00 0.00 C ATOM 697 O ALA A 106 -14.202 -5.798 -2.303 1.00 0.00 O ATOM 698 CB ALA A 106 -10.995 -4.451 -3.198 1.00 0.00 C ATOM 0 H ALA A 106 -12.130 -4.391 -5.409 1.00 0.00 H new ATOM 0 HA ALA A 106 -11.960 -6.367 -3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -10.773 -4.534 -2.134 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.132 -4.782 -3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -11.219 -3.413 -3.442 1.00 0.00 H new ATOM 704 N ARG A 107 -13.481 -3.666 -2.298 1.00 0.00 N ATOM 705 CA ARG A 107 -14.533 -3.193 -1.404 1.00 0.00 C ATOM 706 C ARG A 107 -14.331 -1.718 -1.061 1.00 0.00 C ATOM 707 O ARG A 107 -15.288 -1.003 -0.763 1.00 0.00 O ATOM 708 CB ARG A 107 -14.518 -4.020 -0.116 1.00 0.00 C ATOM 709 CG ARG A 107 -15.892 -4.442 0.373 1.00 0.00 C ATOM 710 CD ARG A 107 -15.808 -5.741 1.156 1.00 0.00 C ATOM 711 NE ARG A 107 -15.253 -6.821 0.336 1.00 0.00 N ATOM 712 CZ ARG A 107 -14.325 -7.693 0.743 1.00 0.00 C ATOM 713 NH1 ARG A 107 -13.848 -7.665 1.984 1.00 0.00 N ATOM 714 NH2 ARG A 107 -13.879 -8.613 -0.100 1.00 0.00 N ATOM 0 H ARG A 107 -12.846 -2.937 -2.623 1.00 0.00 H new ATOM 0 HA ARG A 107 -15.493 -3.305 -1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -13.913 -4.912 -0.278 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -14.029 -3.441 0.667 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -16.316 -3.659 1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -16.563 -4.567 -0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -15.187 -5.596 2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -16.801 -6.021 1.507 1.00 0.00 H new ATOM 0 HE ARG A 107 -15.601 -6.915 -0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -14.190 -6.969 2.646 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -13.140 -8.340 2.274 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -14.244 -8.652 -1.052 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -13.171 -9.282 0.203 1.00 0.00 H new ATOM 728 N HIS A 108 -13.077 -1.274 -1.092 1.00 0.00 N ATOM 729 CA HIS A 108 -12.741 0.108 -0.778 1.00 0.00 C ATOM 730 C HIS A 108 -11.287 0.399 -1.141 1.00 0.00 C ATOM 731 O HIS A 108 -10.636 -0.396 -1.820 1.00 0.00 O ATOM 732 CB HIS A 108 -12.963 0.343 0.715 1.00 0.00 C ATOM 733 CG HIS A 108 -12.398 -0.757 1.555 1.00 0.00 C ATOM 734 ND1 HIS A 108 -11.052 -0.910 1.787 1.00 0.00 N ATOM 735 CD2 HIS A 108 -13.004 -1.781 2.191 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.853 -1.983 2.530 1.00 0.00 C ATOM 737 NE2 HIS A 108 -12.025 -2.533 2.791 1.00 0.00 N ATOM 0 H HIS A 108 -12.275 -1.856 -1.333 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.378 0.776 -1.357 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.504 1.289 1.003 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.031 0.434 0.911 1.00 0.00 H new ATOM 0 HD1 HIS A 108 -10.320 -0.291 1.439 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -14.066 -1.974 2.222 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.894 -2.349 2.867 1.00 0.00 H new ATOM 746 N LEU A 109 -10.788 1.549 -0.701 1.00 0.00 N ATOM 747 CA LEU A 109 -9.405 1.931 -0.953 1.00 0.00 C ATOM 748 C LEU A 109 -8.658 2.082 0.367 1.00 0.00 C ATOM 749 O LEU A 109 -8.310 3.189 0.778 1.00 0.00 O ATOM 750 CB LEU A 109 -9.349 3.234 -1.749 1.00 0.00 C ATOM 751 CG LEU A 109 -9.997 3.170 -3.134 1.00 0.00 C ATOM 752 CD1 LEU A 109 -10.338 4.568 -3.626 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.077 2.467 -4.121 1.00 0.00 C ATOM 0 H LEU A 109 -11.323 2.234 -0.167 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.925 1.148 -1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.838 4.018 -1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.306 3.528 -1.865 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.921 2.597 -3.057 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -10.798 4.505 -4.612 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -11.033 5.039 -2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -9.428 5.164 -3.688 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.554 2.431 -5.100 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.137 3.014 -4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -8.880 1.452 -3.775 1.00 0.00 H new ATOM 765 N TYR A 110 -8.421 0.953 1.026 1.00 0.00 N ATOM 766 CA TYR A 110 -7.724 0.935 2.306 1.00 0.00 C ATOM 767 C TYR A 110 -6.698 -0.186 2.330 1.00 0.00 C ATOM 768 O TYR A 110 -7.034 -1.353 2.126 1.00 0.00 O ATOM 769 CB TYR A 110 -8.713 0.749 3.463 1.00 0.00 C ATOM 770 CG TYR A 110 -9.476 2.001 3.833 1.00 0.00 C ATOM 771 CD1 TYR A 110 -8.947 2.922 4.729 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.729 2.259 3.293 1.00 0.00 C ATOM 773 CE1 TYR A 110 -9.644 4.065 5.074 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.433 3.399 3.633 1.00 0.00 C ATOM 775 CZ TYR A 110 -10.886 4.299 4.524 1.00 0.00 C ATOM 776 OH TYR A 110 -11.585 5.433 4.866 1.00 0.00 O ATOM 0 H TYR A 110 -8.704 0.032 0.691 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.217 1.892 2.428 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.425 -0.031 3.195 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.168 0.397 4.339 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -7.975 2.742 5.163 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.161 1.557 2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -9.217 4.771 5.771 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.406 3.584 3.203 1.00 0.00 H new ATOM 0 HH TYR A 110 -12.441 5.446 4.389 1.00 0.00 H new ATOM 786 N ILE A 111 -5.446 0.172 2.574 1.00 0.00 N ATOM 787 CA ILE A 111 -4.375 -0.808 2.620 1.00 0.00 C ATOM 788 C ILE A 111 -3.940 -1.072 4.055 1.00 0.00 C ATOM 789 O ILE A 111 -4.217 -0.281 4.956 1.00 0.00 O ATOM 790 CB ILE A 111 -3.154 -0.344 1.805 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.561 0.926 2.418 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.547 -0.108 0.355 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.322 1.419 1.702 1.00 0.00 C ATOM 0 H ILE A 111 -5.149 1.133 2.743 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.766 -1.727 2.183 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.395 -1.126 1.832 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.315 1.713 2.406 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.316 0.736 3.463 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.674 0.220 -0.210 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.930 -1.034 -0.074 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.319 0.660 0.308 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.955 2.322 2.190 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.551 0.649 1.737 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.566 1.641 0.663 1.00 0.00 H new ATOM 805 N CYS A 112 -3.264 -2.193 4.260 1.00 0.00 N ATOM 806 CA CYS A 112 -2.782 -2.560 5.583 1.00 0.00 C ATOM 807 C CYS A 112 -1.566 -1.721 5.959 1.00 0.00 C ATOM 808 O CYS A 112 -1.034 -0.980 5.132 1.00 0.00 O ATOM 809 CB CYS A 112 -2.428 -4.046 5.622 1.00 0.00 C ATOM 810 SG CYS A 112 -1.351 -4.582 4.271 1.00 0.00 S ATOM 0 H CYS A 112 -3.037 -2.864 3.526 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.574 -2.367 6.306 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.941 -4.268 6.571 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.348 -4.629 5.592 1.00 0.00 H new ATOM 0 HG CYS A 112 -2.045 -4.682 3.176 1.00 0.00 H new ATOM 815 N ASP A 113 -1.133 -1.834 7.210 1.00 0.00 N ATOM 816 CA ASP A 113 0.025 -1.085 7.682 1.00 0.00 C ATOM 817 C ASP A 113 1.303 -1.624 7.049 1.00 0.00 C ATOM 818 O ASP A 113 2.221 -0.869 6.730 1.00 0.00 O ATOM 819 CB ASP A 113 0.127 -1.163 9.207 1.00 0.00 C ATOM 820 CG ASP A 113 -1.058 -0.520 9.902 1.00 0.00 C ATOM 821 OD1 ASP A 113 -1.406 0.625 9.544 1.00 0.00 O ATOM 822 OD2 ASP A 113 -1.639 -1.162 10.802 1.00 0.00 O ATOM 0 H ASP A 113 -1.565 -2.434 7.913 1.00 0.00 H new ATOM 0 HA ASP A 113 -0.100 -0.042 7.390 1.00 0.00 H new ATOM 0 HB2 ASP A 113 0.199 -2.208 9.510 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.045 -0.673 9.532 1.00 0.00 H new ATOM 827 N TYR A 114 1.343 -2.939 6.861 1.00 0.00 N ATOM 828 CA TYR A 114 2.498 -3.601 6.266 1.00 0.00 C ATOM 829 C TYR A 114 2.941 -2.898 4.983 1.00 0.00 C ATOM 830 O TYR A 114 4.060 -2.393 4.897 1.00 0.00 O ATOM 831 CB TYR A 114 2.154 -5.072 5.984 1.00 0.00 C ATOM 832 CG TYR A 114 3.105 -5.772 5.033 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.449 -5.924 5.345 1.00 0.00 C ATOM 834 CD2 TYR A 114 2.650 -6.280 3.823 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.314 -6.564 4.477 1.00 0.00 C ATOM 836 CE2 TYR A 114 3.508 -6.921 2.950 1.00 0.00 C ATOM 837 CZ TYR A 114 4.838 -7.060 3.281 1.00 0.00 C ATOM 838 OH TYR A 114 5.696 -7.698 2.415 1.00 0.00 O ATOM 0 H TYR A 114 0.583 -3.571 7.114 1.00 0.00 H new ATOM 0 HA TYR A 114 3.329 -3.551 6.970 1.00 0.00 H new ATOM 0 HB2 TYR A 114 2.140 -5.616 6.929 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.146 -5.123 5.572 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.825 -5.536 6.280 1.00 0.00 H new ATOM 0 HD2 TYR A 114 1.608 -6.172 3.560 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.357 -6.675 4.734 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.138 -7.311 2.013 1.00 0.00 H new ATOM 0 HH TYR A 114 5.202 -7.988 1.620 1.00 0.00 H new ATOM 848 N HIS A 115 2.057 -2.864 3.994 1.00 0.00 N ATOM 849 CA HIS A 115 2.370 -2.239 2.714 1.00 0.00 C ATOM 850 C HIS A 115 2.650 -0.745 2.867 1.00 0.00 C ATOM 851 O HIS A 115 3.408 -0.171 2.088 1.00 0.00 O ATOM 852 CB HIS A 115 1.234 -2.470 1.715 1.00 0.00 C ATOM 853 CG HIS A 115 1.215 -3.860 1.151 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.063 -4.608 1.115 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.227 -4.582 0.611 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.395 -5.760 0.558 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.697 -5.791 0.237 1.00 0.00 N ATOM 0 H HIS A 115 1.119 -3.261 4.053 1.00 0.00 H new ATOM 0 HA HIS A 115 3.278 -2.707 2.333 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.281 -2.271 2.206 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.327 -1.755 0.898 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.860 -4.331 1.450 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.254 -4.266 0.497 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.294 -6.573 0.384 1.00 0.00 H new ATOM 865 N LYS A 116 2.045 -0.117 3.872 1.00 0.00 N ATOM 866 CA LYS A 116 2.256 1.309 4.103 1.00 0.00 C ATOM 867 C LYS A 116 3.710 1.585 4.470 1.00 0.00 C ATOM 868 O LYS A 116 4.373 2.418 3.851 1.00 0.00 O ATOM 869 CB LYS A 116 1.344 1.823 5.219 1.00 0.00 C ATOM 870 CG LYS A 116 1.504 3.313 5.484 1.00 0.00 C ATOM 871 CD LYS A 116 0.858 3.728 6.797 1.00 0.00 C ATOM 872 CE LYS A 116 1.571 3.112 7.990 1.00 0.00 C ATOM 873 NZ LYS A 116 3.046 3.307 7.918 1.00 0.00 N ATOM 0 H LYS A 116 1.412 -0.567 4.533 1.00 0.00 H new ATOM 0 HA LYS A 116 2.013 1.833 3.178 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.307 1.616 4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.556 1.272 6.136 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.564 3.566 5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 116 1.057 3.877 4.665 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.874 4.814 6.884 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.189 3.423 6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.191 3.557 8.909 1.00 0.00 H new ATOM 0 HE3 LYS A 116 1.348 2.046 8.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.464 3.141 8.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.452 2.637 7.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.253 4.280 7.614 1.00 0.00 H new ATOM 887 N ASN A 117 4.197 0.874 5.480 1.00 0.00 N ATOM 888 CA ASN A 117 5.569 1.035 5.947 1.00 0.00 C ATOM 889 C ASN A 117 6.568 0.560 4.897 1.00 0.00 C ATOM 890 O ASN A 117 7.655 1.122 4.758 1.00 0.00 O ATOM 891 CB ASN A 117 5.769 0.248 7.245 1.00 0.00 C ATOM 892 CG ASN A 117 7.163 0.412 7.818 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.766 1.481 7.719 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.683 -0.650 8.421 1.00 0.00 N ATOM 0 H ASN A 117 3.659 0.177 5.994 1.00 0.00 H new ATOM 0 HA ASN A 117 5.745 2.095 6.129 1.00 0.00 H new ATOM 0 HB2 ASN A 117 5.036 0.578 7.982 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.579 -0.809 7.058 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.618 -0.600 8.825 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.147 -1.516 8.480 1.00 0.00 H new ATOM 901 N LEU A 118 6.188 -0.472 4.156 1.00 0.00 N ATOM 902 CA LEU A 118 7.047 -1.045 3.127 1.00 0.00 C ATOM 903 C LEU A 118 7.257 -0.085 1.955 1.00 0.00 C ATOM 904 O LEU A 118 8.389 0.172 1.548 1.00 0.00 O ATOM 905 CB LEU A 118 6.436 -2.358 2.624 1.00 0.00 C ATOM 906 CG LEU A 118 7.330 -3.200 1.707 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.791 -4.618 1.602 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.432 -2.569 0.327 1.00 0.00 C ATOM 0 H LEU A 118 5.283 -0.933 4.249 1.00 0.00 H new ATOM 0 HA LEU A 118 8.024 -1.234 3.573 1.00 0.00 H new ATOM 0 HB2 LEU A 118 6.161 -2.963 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.514 -2.127 2.090 1.00 0.00 H new ATOM 0 HG LEU A 118 8.329 -3.236 2.141 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.436 -5.205 0.948 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.768 -5.073 2.592 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.782 -4.594 1.191 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.071 -3.183 -0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.439 -2.501 -0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 118 7.860 -1.570 0.414 1.00 0.00 H new ATOM 920 N ILE A 119 6.163 0.451 1.430 1.00 0.00 N ATOM 921 CA ILE A 119 6.220 1.352 0.280 1.00 0.00 C ATOM 922 C ILE A 119 6.745 2.742 0.632 1.00 0.00 C ATOM 923 O ILE A 119 7.614 3.275 -0.056 1.00 0.00 O ATOM 924 CB ILE A 119 4.828 1.491 -0.363 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.312 0.112 -0.761 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.875 2.418 -1.568 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.920 0.130 -1.353 1.00 0.00 C ATOM 0 H ILE A 119 5.221 0.278 1.782 1.00 0.00 H new ATOM 0 HA ILE A 119 6.922 0.902 -0.422 1.00 0.00 H new ATOM 0 HB ILE A 119 4.145 1.931 0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.999 -0.328 -1.484 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.315 -0.534 0.117 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.879 2.499 -2.004 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.215 3.405 -1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.564 2.015 -2.310 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.621 -0.886 -1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.220 0.540 -0.625 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.914 0.749 -2.250 1.00 0.00 H new ATOM 939 N GLN A 120 6.215 3.323 1.695 1.00 0.00 N ATOM 940 CA GLN A 120 6.612 4.665 2.107 1.00 0.00 C ATOM 941 C GLN A 120 8.104 4.790 2.413 1.00 0.00 C ATOM 942 O GLN A 120 8.740 5.767 2.017 1.00 0.00 O ATOM 943 CB GLN A 120 5.822 5.096 3.344 1.00 0.00 C ATOM 944 CG GLN A 120 4.517 5.795 3.027 1.00 0.00 C ATOM 945 CD GLN A 120 4.104 6.770 4.113 1.00 0.00 C ATOM 946 OE1 GLN A 120 4.517 7.929 4.108 1.00 0.00 O ATOM 947 NE2 GLN A 120 3.283 6.307 5.049 1.00 0.00 N ATOM 0 H GLN A 120 5.509 2.890 2.290 1.00 0.00 H new ATOM 0 HA GLN A 120 6.393 5.314 1.259 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.613 4.217 3.954 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.442 5.761 3.945 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.614 6.329 2.081 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.732 5.050 2.894 1.00 0.00 H new ATOM 0 HE21 GLN A 120 2.965 5.338 5.015 1.00 0.00 H new ATOM 0 HE22 GLN A 120 2.971 6.920 5.802 1.00 0.00 H new ATOM 956 N SER A 121 8.663 3.799 3.099 1.00 0.00 N ATOM 957 CA SER A 121 10.052 3.860 3.519 1.00 0.00 C ATOM 958 C SER A 121 11.031 3.113 2.607 1.00 0.00 C ATOM 959 O SER A 121 11.675 2.157 3.037 1.00 0.00 O ATOM 960 CB SER A 121 10.138 3.307 4.929 1.00 0.00 C ATOM 961 OG SER A 121 9.325 4.054 5.818 1.00 0.00 O ATOM 0 H SER A 121 8.174 2.947 3.374 1.00 0.00 H new ATOM 0 HA SER A 121 10.357 4.905 3.466 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.824 2.263 4.934 1.00 0.00 H new ATOM 0 HB3 SER A 121 11.173 3.330 5.270 1.00 0.00 H new ATOM 0 HG SER A 121 9.395 3.678 6.720 1.00 0.00 H new