USER MOD reduce.3.24.130724 H: found=0, std=0, add=631, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 632 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: B 7 ASN :FLIP amide:sc= -1.29 F(o=-5!,f=-1.4) USER MOD Set 1.2: B 9 ASN :FLIP amide:sc= -0.111 F(o=-1.9,f=-1.4) USER MOD Set 2.1: A 57 HIS : no HD1:sc= 0 X(o=0.12,f=0.084) USER MOD Set 2.2: A 61 SER OG : rot 86:sc= 0.123 USER MOD Set 3.1: A 58 MET CE :methyl -150:sc= -1.27 (180deg=-4.36!) USER MOD Set 3.2: A 68 LYS NZ :NH3+ -111:sc= 0.497 (180deg=0) USER MOD Set 4.1: A 8 THR OG1 : rot 140:sc= 0 USER MOD Set 4.2: A 11 MET CE :methyl 145:sc= -2.35! (180deg=-5.33!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -53:sc= 0.0458 USER MOD Single : A 20 GLN :FLIP amide:sc= -6.97! C(o=-12!,f=-7!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0311 X(o=-0.031,f=0) USER MOD Single : A 23 MET CE :methyl -128:sc= -4.93! (180deg=-10.4!) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.0177 F(o=-0.7,f=-0.018) USER MOD Single : A 35 MET CE :methyl -168:sc= -4.76! (180deg=-5.62!) USER MOD Single : A 36 HIS : no HD1:sc= -2.74! C(o=-2.7!,f=-4.2!) USER MOD Single : A 38 THR OG1 : rot 120:sc= -0.297 USER MOD Single : A 42 LYS NZ :NH3+ 137:sc= 0.0535 (180deg=-0.357) USER MOD Single : A 44 THR OG1 : rot 180:sc= -1.49 USER MOD Single : A 46 MET CE :methyl -177:sc= -0.661 (180deg=-0.711) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.493 F(o=-1.1,f=-0.49) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 77 GLN : amide:sc= -0.0667 X(o=-0.067,f=-0.23) USER MOD Single : A 79 HIS : no HD1:sc=-0.00222 X(o=-0.0022,f=0) USER MOD Single : B 5 ASN : amide:sc= -0.111 X(o=-0.11,f=-0.55) USER MOD Single : B 11 LYS NZ :NH3+ -159:sc= 0.931 (180deg=0.258) USER MOD Single : B 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 19 TYR OH : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 94 N THR A 8 -8.448 -6.836 -5.314 1.00 0.00 N ATOM 95 CA THR A 8 -8.949 -5.689 -4.570 1.00 0.00 C ATOM 96 C THR A 8 -9.949 -4.904 -5.405 1.00 0.00 C ATOM 97 O THR A 8 -10.903 -4.339 -4.873 1.00 0.00 O ATOM 98 CB THR A 8 -7.791 -4.780 -4.146 1.00 0.00 C ATOM 99 OG1 THR A 8 -8.251 -3.757 -3.280 1.00 0.00 O ATOM 100 CG2 THR A 8 -7.086 -4.115 -5.310 1.00 0.00 C ATOM 0 HA THR A 8 -9.454 -6.056 -3.676 1.00 0.00 H new ATOM 0 HB THR A 8 -7.080 -5.436 -3.644 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.597 -3.616 -2.564 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.278 -3.487 -4.935 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.675 -4.878 -5.971 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.797 -3.501 -5.863 1.00 0.00 H new ATOM 108 N ALA A 9 -9.738 -4.889 -6.720 1.00 0.00 N ATOM 109 CA ALA A 9 -10.659 -4.217 -7.625 1.00 0.00 C ATOM 110 C ALA A 9 -12.048 -4.820 -7.481 1.00 0.00 C ATOM 111 O ALA A 9 -13.060 -4.124 -7.580 1.00 0.00 O ATOM 112 CB ALA A 9 -10.172 -4.327 -9.063 1.00 0.00 C ATOM 0 H ALA A 9 -8.941 -5.333 -7.177 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.704 -3.159 -7.365 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.873 -3.819 -9.725 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.189 -3.863 -9.151 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.104 -5.378 -9.345 1.00 0.00 H new ATOM 118 N SER A 10 -12.082 -6.121 -7.205 1.00 0.00 N ATOM 119 CA SER A 10 -13.335 -6.823 -6.985 1.00 0.00 C ATOM 120 C SER A 10 -13.901 -6.456 -5.621 1.00 0.00 C ATOM 121 O SER A 10 -15.112 -6.311 -5.461 1.00 0.00 O ATOM 122 CB SER A 10 -13.126 -8.335 -7.081 1.00 0.00 C ATOM 123 OG SER A 10 -14.365 -9.022 -7.103 1.00 0.00 O ATOM 0 H SER A 10 -11.252 -6.708 -7.129 1.00 0.00 H new ATOM 0 HA SER A 10 -14.044 -6.524 -7.757 1.00 0.00 H new ATOM 0 HB2 SER A 10 -12.560 -8.570 -7.983 1.00 0.00 H new ATOM 0 HB3 SER A 10 -12.532 -8.677 -6.234 1.00 0.00 H new ATOM 0 HG SER A 10 -14.203 -9.986 -7.166 1.00 0.00 H new ATOM 129 N MET A 11 -13.011 -6.267 -4.646 1.00 0.00 N ATOM 130 CA MET A 11 -13.437 -5.868 -3.309 1.00 0.00 C ATOM 131 C MET A 11 -14.072 -4.489 -3.355 1.00 0.00 C ATOM 132 O MET A 11 -15.027 -4.211 -2.634 1.00 0.00 O ATOM 133 CB MET A 11 -12.261 -5.852 -2.334 1.00 0.00 C ATOM 134 CG MET A 11 -11.416 -7.115 -2.370 1.00 0.00 C ATOM 135 SD MET A 11 -10.784 -7.576 -0.746 1.00 0.00 S ATOM 136 CE MET A 11 -9.340 -6.523 -0.629 1.00 0.00 C ATOM 0 H MET A 11 -12.004 -6.383 -4.757 1.00 0.00 H new ATOM 0 HA MET A 11 -14.166 -6.599 -2.959 1.00 0.00 H new ATOM 0 HB2 MET A 11 -11.626 -4.995 -2.559 1.00 0.00 H new ATOM 0 HB3 MET A 11 -12.642 -5.710 -1.323 1.00 0.00 H new ATOM 0 HG2 MET A 11 -12.013 -7.935 -2.769 1.00 0.00 H new ATOM 0 HG3 MET A 11 -10.579 -6.968 -3.053 1.00 0.00 H new ATOM 0 HE1 MET A 11 -9.206 -6.202 0.404 1.00 0.00 H new ATOM 0 HE2 MET A 11 -8.459 -7.076 -0.954 1.00 0.00 H new ATOM 0 HE3 MET A 11 -9.475 -5.649 -1.266 1.00 0.00 H new ATOM 146 N LEU A 12 -13.527 -3.624 -4.208 1.00 0.00 N ATOM 147 CA LEU A 12 -14.052 -2.278 -4.370 1.00 0.00 C ATOM 148 C LEU A 12 -15.544 -2.335 -4.663 1.00 0.00 C ATOM 149 O LEU A 12 -16.352 -1.723 -3.965 1.00 0.00 O ATOM 150 CB LEU A 12 -13.313 -1.562 -5.504 1.00 0.00 C ATOM 151 CG LEU A 12 -11.798 -1.422 -5.314 1.00 0.00 C ATOM 152 CD1 LEU A 12 -11.204 -0.555 -6.411 1.00 0.00 C ATOM 153 CD2 LEU A 12 -11.473 -0.847 -3.942 1.00 0.00 C ATOM 0 H LEU A 12 -12.721 -3.836 -4.796 1.00 0.00 H new ATOM 0 HA LEU A 12 -13.898 -1.721 -3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -13.498 -2.101 -6.433 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -13.741 -0.567 -5.623 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.353 -2.415 -5.378 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.128 -0.466 -6.262 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -11.399 -1.012 -7.381 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.658 0.435 -6.378 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.392 -0.757 -3.832 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.931 0.137 -3.842 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.863 -1.509 -3.169 1.00 0.00 H new ATOM 165 N ALA A 13 -15.901 -3.103 -5.687 1.00 0.00 N ATOM 166 CA ALA A 13 -17.298 -3.298 -6.048 1.00 0.00 C ATOM 167 C ALA A 13 -18.036 -4.062 -4.952 1.00 0.00 C ATOM 168 O ALA A 13 -19.256 -3.956 -4.820 1.00 0.00 O ATOM 169 CB ALA A 13 -17.400 -4.040 -7.372 1.00 0.00 C ATOM 0 H ALA A 13 -15.239 -3.601 -6.282 1.00 0.00 H new ATOM 0 HA ALA A 13 -17.766 -2.320 -6.157 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -18.450 -4.180 -7.631 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -16.908 -3.460 -8.153 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -16.916 -5.013 -7.282 1.00 0.00 H new ATOM 175 N SER A 14 -17.286 -4.844 -4.177 1.00 0.00 N ATOM 176 CA SER A 14 -17.864 -5.652 -3.109 1.00 0.00 C ATOM 177 C SER A 14 -17.653 -5.011 -1.738 1.00 0.00 C ATOM 178 O SER A 14 -17.682 -5.693 -0.714 1.00 0.00 O ATOM 179 CB SER A 14 -17.255 -7.055 -3.122 1.00 0.00 C ATOM 180 OG SER A 14 -18.118 -7.995 -2.508 1.00 0.00 O ATOM 0 H SER A 14 -16.274 -4.934 -4.271 1.00 0.00 H new ATOM 0 HA SER A 14 -18.937 -5.717 -3.289 1.00 0.00 H new ATOM 0 HB2 SER A 14 -17.056 -7.358 -4.150 1.00 0.00 H new ATOM 0 HB3 SER A 14 -16.297 -7.043 -2.602 1.00 0.00 H new ATOM 0 HG SER A 14 -18.364 -7.678 -1.614 1.00 0.00 H new ATOM 186 N ALA A 15 -17.480 -3.693 -1.720 1.00 0.00 N ATOM 187 CA ALA A 15 -17.281 -2.966 -0.471 1.00 0.00 C ATOM 188 C ALA A 15 -18.150 -1.704 -0.428 1.00 0.00 C ATOM 189 O ALA A 15 -17.634 -0.591 -0.313 1.00 0.00 O ATOM 190 CB ALA A 15 -15.814 -2.604 -0.304 1.00 0.00 C ATOM 0 H ALA A 15 -17.474 -3.107 -2.555 1.00 0.00 H new ATOM 0 HA ALA A 15 -17.581 -3.612 0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -15.677 -2.062 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.214 -3.514 -0.287 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.497 -1.976 -1.137 1.00 0.00 H new ATOM 241 N GLU A 19 -16.030 0.267 3.933 1.00 0.00 N ATOM 242 CA GLU A 19 -15.078 -0.832 3.858 1.00 0.00 C ATOM 243 C GLU A 19 -13.741 -0.359 3.298 1.00 0.00 C ATOM 244 O GLU A 19 -12.851 -1.167 3.036 1.00 0.00 O ATOM 245 CB GLU A 19 -15.648 -1.945 2.976 1.00 0.00 C ATOM 246 CG GLU A 19 -15.082 -3.322 3.272 1.00 0.00 C ATOM 247 CD GLU A 19 -15.962 -4.128 4.207 1.00 0.00 C ATOM 248 OE1 GLU A 19 -16.921 -4.763 3.719 1.00 0.00 O ATOM 249 OE2 GLU A 19 -15.692 -4.127 5.426 1.00 0.00 O ATOM 0 HA GLU A 19 -14.909 -1.213 4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -16.730 -1.974 3.101 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -15.454 -1.701 1.931 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -14.957 -3.868 2.337 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -14.091 -3.216 3.714 1.00 0.00 H new ATOM 256 N GLN A 20 -13.613 0.953 3.111 1.00 0.00 N ATOM 257 CA GLN A 20 -12.393 1.539 2.554 1.00 0.00 C ATOM 258 C GLN A 20 -11.144 0.984 3.236 1.00 0.00 C ATOM 259 O GLN A 20 -10.254 0.446 2.578 1.00 0.00 O ATOM 260 CB GLN A 20 -12.405 3.072 2.672 1.00 0.00 C ATOM 261 CG GLN A 20 -13.442 3.631 3.637 1.00 0.00 C ATOM 262 CD GLN A 20 -13.193 3.216 5.074 1.00 0.00 C ATOM 263 OE1 GLN A 20 -12.045 3.612 5.614 1.00 0.00 O flip ATOM 264 NE2 GLN A 20 -14.021 2.548 5.692 1.00 0.00 N flip ATOM 0 H GLN A 20 -14.340 1.632 3.337 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.365 1.267 1.499 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.417 3.405 2.990 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -12.583 3.497 1.684 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -13.442 4.719 3.573 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.433 3.294 3.333 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -14.890 2.266 5.238 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.839 2.277 6.658 1.00 0.00 H new ATOM 273 N LYS A 21 -11.096 1.096 4.556 1.00 0.00 N ATOM 274 CA LYS A 21 -9.943 0.636 5.326 1.00 0.00 C ATOM 275 C LYS A 21 -9.634 -0.834 5.059 1.00 0.00 C ATOM 276 O LYS A 21 -8.495 -1.272 5.220 1.00 0.00 O ATOM 277 CB LYS A 21 -10.181 0.841 6.831 1.00 0.00 C ATOM 278 CG LYS A 21 -11.647 0.996 7.228 1.00 0.00 C ATOM 279 CD LYS A 21 -12.508 -0.151 6.714 1.00 0.00 C ATOM 280 CE LYS A 21 -12.718 -1.214 7.776 1.00 0.00 C ATOM 281 NZ LYS A 21 -14.044 -1.878 7.641 1.00 0.00 N ATOM 0 H LYS A 21 -11.843 1.502 5.120 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.087 1.231 5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.760 -0.007 7.371 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.635 1.727 7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.724 1.047 8.314 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.030 1.939 6.837 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.474 0.236 6.390 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.035 -0.598 5.840 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.928 -1.962 7.703 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.637 -0.761 8.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.149 -2.598 8.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.799 -1.169 7.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.111 -2.332 6.708 1.00 0.00 H new ATOM 295 N GLN A 22 -10.649 -1.597 4.673 1.00 0.00 N ATOM 296 CA GLN A 22 -10.471 -3.019 4.402 1.00 0.00 C ATOM 297 C GLN A 22 -9.707 -3.253 3.101 1.00 0.00 C ATOM 298 O GLN A 22 -8.530 -3.612 3.118 1.00 0.00 O ATOM 299 CB GLN A 22 -11.829 -3.724 4.341 1.00 0.00 C ATOM 300 CG GLN A 22 -11.736 -5.185 3.925 1.00 0.00 C ATOM 301 CD GLN A 22 -11.684 -6.128 5.110 1.00 0.00 C ATOM 302 OE1 GLN A 22 -10.682 -6.805 5.337 1.00 0.00 O ATOM 303 NE2 GLN A 22 -12.770 -6.178 5.874 1.00 0.00 N ATOM 0 H GLN A 22 -11.601 -1.257 4.541 1.00 0.00 H new ATOM 0 HA GLN A 22 -9.883 -3.437 5.219 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -12.306 -3.663 5.319 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -12.473 -3.195 3.639 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -12.595 -5.437 3.303 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.846 -5.328 3.312 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.579 -5.599 5.649 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.795 -6.795 6.686 1.00 0.00 H new ATOM 312 N MET A 23 -10.399 -3.086 1.978 1.00 0.00 N ATOM 313 CA MET A 23 -9.808 -3.344 0.667 1.00 0.00 C ATOM 314 C MET A 23 -8.732 -2.322 0.298 1.00 0.00 C ATOM 315 O MET A 23 -7.563 -2.480 0.652 1.00 0.00 O ATOM 316 CB MET A 23 -10.888 -3.385 -0.426 1.00 0.00 C ATOM 317 CG MET A 23 -12.235 -2.811 -0.006 1.00 0.00 C ATOM 318 SD MET A 23 -12.188 -1.025 0.233 1.00 0.00 S ATOM 319 CE MET A 23 -13.315 -0.476 -1.044 1.00 0.00 C ATOM 0 H MET A 23 -11.369 -2.773 1.948 1.00 0.00 H new ATOM 0 HA MET A 23 -9.327 -4.320 0.733 1.00 0.00 H new ATOM 0 HB2 MET A 23 -10.528 -2.835 -1.295 1.00 0.00 H new ATOM 0 HB3 MET A 23 -11.030 -4.419 -0.740 1.00 0.00 H new ATOM 0 HG2 MET A 23 -12.980 -3.052 -0.764 1.00 0.00 H new ATOM 0 HG3 MET A 23 -12.556 -3.289 0.920 1.00 0.00 H new ATOM 0 HE1 MET A 23 -12.832 0.290 -1.651 1.00 0.00 H new ATOM 0 HE2 MET A 23 -13.588 -1.321 -1.676 1.00 0.00 H new ATOM 0 HE3 MET A 23 -14.212 -0.062 -0.584 1.00 0.00 H new ATOM 329 N LEU A 24 -9.128 -1.307 -0.463 1.00 0.00 N ATOM 330 CA LEU A 24 -8.199 -0.308 -0.982 1.00 0.00 C ATOM 331 C LEU A 24 -7.491 0.490 0.106 1.00 0.00 C ATOM 332 O LEU A 24 -6.694 1.376 -0.205 1.00 0.00 O ATOM 333 CB LEU A 24 -8.940 0.670 -1.908 1.00 0.00 C ATOM 334 CG LEU A 24 -10.314 1.163 -1.427 1.00 0.00 C ATOM 335 CD1 LEU A 24 -10.226 1.787 -0.044 1.00 0.00 C ATOM 336 CD2 LEU A 24 -10.890 2.163 -2.417 1.00 0.00 C ATOM 0 H LEU A 24 -10.098 -1.153 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 24 -7.436 -0.863 -1.527 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.302 1.539 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.070 0.189 -2.878 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.976 0.299 -1.365 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.215 2.125 0.266 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.856 1.047 0.666 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.544 2.637 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.863 2.504 -2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.217 3.016 -2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.003 1.687 -3.391 1.00 0.00 H new ATOM 348 N GLY A 25 -7.807 0.236 1.369 1.00 0.00 N ATOM 349 CA GLY A 25 -7.245 1.069 2.411 1.00 0.00 C ATOM 350 C GLY A 25 -7.781 2.468 2.246 1.00 0.00 C ATOM 351 O GLY A 25 -8.988 2.687 2.317 1.00 0.00 O ATOM 0 H GLY A 25 -8.426 -0.511 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.508 0.676 3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.157 1.071 2.349 1.00 0.00 H new ATOM 355 N GLU A 26 -6.902 3.408 1.956 1.00 0.00 N ATOM 356 CA GLU A 26 -7.346 4.726 1.547 1.00 0.00 C ATOM 357 C GLU A 26 -7.822 4.626 0.098 1.00 0.00 C ATOM 358 O GLU A 26 -9.015 4.681 -0.197 1.00 0.00 O ATOM 359 CB GLU A 26 -6.222 5.753 1.682 1.00 0.00 C ATOM 360 CG GLU A 26 -6.467 6.781 2.775 1.00 0.00 C ATOM 361 CD GLU A 26 -6.358 6.195 4.170 1.00 0.00 C ATOM 362 OE1 GLU A 26 -6.044 4.993 4.287 1.00 0.00 O ATOM 363 OE2 GLU A 26 -6.589 6.940 5.145 1.00 0.00 O ATOM 0 H GLU A 26 -5.890 3.287 1.995 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.159 5.063 2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.287 5.232 1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -6.096 6.269 0.730 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.748 7.594 2.670 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -7.459 7.214 2.644 1.00 0.00 H new ATOM 370 N ARG A 27 -6.848 4.426 -0.785 1.00 0.00 N ATOM 371 CA ARG A 27 -7.075 4.200 -2.208 1.00 0.00 C ATOM 372 C ARG A 27 -5.831 3.525 -2.784 1.00 0.00 C ATOM 373 O ARG A 27 -5.657 3.412 -3.997 1.00 0.00 O ATOM 374 CB ARG A 27 -7.355 5.524 -2.929 1.00 0.00 C ATOM 375 CG ARG A 27 -7.731 5.372 -4.401 1.00 0.00 C ATOM 376 CD ARG A 27 -8.559 4.121 -4.650 1.00 0.00 C ATOM 377 NE ARG A 27 -8.889 3.953 -6.063 1.00 0.00 N ATOM 378 CZ ARG A 27 -9.845 3.141 -6.507 1.00 0.00 C ATOM 379 NH1 ARG A 27 -10.574 2.438 -5.653 1.00 0.00 N ATOM 380 NH2 ARG A 27 -10.080 3.042 -7.809 1.00 0.00 N ATOM 0 H ARG A 27 -5.861 4.416 -0.527 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.947 3.561 -2.350 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.163 6.042 -2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.471 6.158 -2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.292 6.249 -4.724 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.824 5.333 -5.005 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.009 3.247 -4.300 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.479 4.173 -4.067 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.356 4.489 -6.748 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.404 2.518 -4.651 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.306 1.817 -5.998 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -9.528 3.588 -8.470 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.813 2.419 -8.149 1.00 0.00 H new ATOM 394 N LEU A 28 -4.986 3.056 -1.872 1.00 0.00 N ATOM 395 CA LEU A 28 -3.687 2.489 -2.207 1.00 0.00 C ATOM 396 C LEU A 28 -3.768 1.312 -3.174 1.00 0.00 C ATOM 397 O LEU A 28 -3.406 1.436 -4.344 1.00 0.00 O ATOM 398 CB LEU A 28 -3.003 2.020 -0.916 1.00 0.00 C ATOM 399 CG LEU A 28 -2.062 3.023 -0.248 1.00 0.00 C ATOM 400 CD1 LEU A 28 -0.848 3.285 -1.124 1.00 0.00 C ATOM 401 CD2 LEU A 28 -2.796 4.315 0.068 1.00 0.00 C ATOM 0 H LEU A 28 -5.186 3.059 -0.872 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.118 3.273 -2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.776 1.746 -0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.438 1.115 -1.137 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.712 2.595 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.191 4.001 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.309 2.352 -1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.172 3.690 -2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.110 5.016 0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.179 4.751 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.626 4.106 0.743 1.00 0.00 H new ATOM 413 N PHE A 29 -4.165 0.157 -2.652 1.00 0.00 N ATOM 414 CA PHE A 29 -4.195 -1.087 -3.421 1.00 0.00 C ATOM 415 C PHE A 29 -4.625 -0.896 -4.882 1.00 0.00 C ATOM 416 O PHE A 29 -3.952 -1.393 -5.775 1.00 0.00 O ATOM 417 CB PHE A 29 -5.092 -2.120 -2.734 1.00 0.00 C ATOM 418 CG PHE A 29 -4.381 -3.408 -2.408 1.00 0.00 C ATOM 419 CD1 PHE A 29 -3.671 -4.093 -3.384 1.00 0.00 C ATOM 420 CD2 PHE A 29 -4.425 -3.933 -1.126 1.00 0.00 C ATOM 421 CE1 PHE A 29 -3.017 -5.272 -3.085 1.00 0.00 C ATOM 422 CE2 PHE A 29 -3.771 -5.113 -0.823 1.00 0.00 C ATOM 423 CZ PHE A 29 -3.073 -5.786 -1.806 1.00 0.00 C ATOM 0 H PHE A 29 -4.475 0.054 -1.686 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.168 -1.451 -3.448 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -5.490 -1.691 -1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.944 -2.337 -3.379 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.629 -3.700 -4.389 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.976 -3.415 -0.355 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.462 -5.791 -3.852 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.806 -5.508 0.182 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.571 -6.714 -1.574 1.00 0.00 H new ATOM 433 N PRO A 30 -5.744 -0.195 -5.159 1.00 0.00 N ATOM 434 CA PRO A 30 -6.237 -0.013 -6.535 1.00 0.00 C ATOM 435 C PRO A 30 -5.215 0.627 -7.472 1.00 0.00 C ATOM 436 O PRO A 30 -5.044 0.184 -8.611 1.00 0.00 O ATOM 437 CB PRO A 30 -7.443 0.909 -6.368 1.00 0.00 C ATOM 438 CG PRO A 30 -7.895 0.686 -4.970 1.00 0.00 C ATOM 439 CD PRO A 30 -6.648 0.423 -4.174 1.00 0.00 C ATOM 0 HA PRO A 30 -6.466 -0.974 -6.995 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.171 1.951 -6.535 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.230 0.666 -7.082 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.427 1.557 -4.587 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.582 -0.158 -4.911 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.230 1.343 -3.765 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.841 -0.242 -3.332 1.00 0.00 H new ATOM 447 N LEU A 31 -4.529 1.663 -6.998 1.00 0.00 N ATOM 448 CA LEU A 31 -3.554 2.357 -7.841 1.00 0.00 C ATOM 449 C LEU A 31 -2.338 1.476 -8.070 1.00 0.00 C ATOM 450 O LEU A 31 -1.885 1.296 -9.203 1.00 0.00 O ATOM 451 CB LEU A 31 -3.114 3.689 -7.221 1.00 0.00 C ATOM 452 CG LEU A 31 -3.924 4.157 -6.013 1.00 0.00 C ATOM 453 CD1 LEU A 31 -3.000 4.536 -4.866 1.00 0.00 C ATOM 454 CD2 LEU A 31 -4.821 5.325 -6.388 1.00 0.00 C ATOM 0 H LEU A 31 -4.625 2.037 -6.054 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.038 2.570 -8.794 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.069 3.602 -6.923 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.164 4.460 -7.990 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.558 3.333 -5.685 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.594 4.867 -4.014 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.404 3.670 -4.578 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.339 5.343 -5.183 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.389 5.643 -5.514 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.209 6.154 -6.744 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.509 5.017 -7.175 1.00 0.00 H new ATOM 466 N ILE A 32 -1.832 0.899 -6.994 1.00 0.00 N ATOM 467 CA ILE A 32 -0.688 0.018 -7.096 1.00 0.00 C ATOM 468 C ILE A 32 -1.102 -1.328 -7.669 1.00 0.00 C ATOM 469 O ILE A 32 -0.258 -2.130 -8.052 1.00 0.00 O ATOM 470 CB ILE A 32 0.001 -0.195 -5.739 1.00 0.00 C ATOM 471 CG1 ILE A 32 -0.390 0.915 -4.759 1.00 0.00 C ATOM 472 CG2 ILE A 32 1.507 -0.234 -5.932 1.00 0.00 C ATOM 473 CD1 ILE A 32 0.259 0.787 -3.400 1.00 0.00 C ATOM 0 H ILE A 32 -2.193 1.025 -6.048 1.00 0.00 H new ATOM 0 HA ILE A 32 0.025 0.500 -7.765 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.326 -1.146 -5.319 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.120 1.879 -5.190 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.473 0.913 -4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.994 -0.385 -4.968 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.767 -1.053 -6.602 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.843 0.709 -6.364 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.067 1.609 -2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.031 -0.161 -2.946 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.343 0.821 -3.510 1.00 0.00 H new ATOM 485 N GLN A 33 -2.409 -1.577 -7.719 1.00 0.00 N ATOM 486 CA GLN A 33 -2.916 -2.810 -8.309 1.00 0.00 C ATOM 487 C GLN A 33 -2.530 -2.838 -9.774 1.00 0.00 C ATOM 488 O GLN A 33 -2.108 -3.864 -10.306 1.00 0.00 O ATOM 489 CB GLN A 33 -4.433 -2.914 -8.147 1.00 0.00 C ATOM 490 CG GLN A 33 -5.059 -4.050 -8.941 1.00 0.00 C ATOM 491 CD GLN A 33 -4.491 -5.406 -8.570 1.00 0.00 C ATOM 492 OE1 GLN A 33 -4.527 -5.732 -7.284 1.00 0.00 O flip ATOM 493 NE2 GLN A 33 -4.026 -6.153 -9.431 1.00 0.00 N flip ATOM 0 H GLN A 33 -3.128 -0.948 -7.362 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.477 -3.665 -7.795 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.668 -3.049 -7.091 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.887 -1.973 -8.457 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -6.136 -4.054 -8.774 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.902 -3.874 -10.005 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -4.018 -5.862 -10.409 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.648 -7.063 -9.167 1.00 0.00 H new ATOM 502 N ALA A 34 -2.620 -1.676 -10.405 1.00 0.00 N ATOM 503 CA ALA A 34 -2.174 -1.530 -11.781 1.00 0.00 C ATOM 504 C ALA A 34 -0.659 -1.709 -11.829 1.00 0.00 C ATOM 505 O ALA A 34 -0.109 -2.249 -12.790 1.00 0.00 O ATOM 506 CB ALA A 34 -2.577 -0.174 -12.341 1.00 0.00 C ATOM 0 H ALA A 34 -2.996 -0.825 -9.988 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.650 -2.291 -12.399 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.232 -0.089 -13.371 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.662 -0.076 -12.312 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.126 0.616 -11.741 1.00 0.00 H new ATOM 512 N MET A 35 -0.006 -1.298 -10.742 1.00 0.00 N ATOM 513 CA MET A 35 1.443 -1.435 -10.602 1.00 0.00 C ATOM 514 C MET A 35 1.782 -2.639 -9.725 1.00 0.00 C ATOM 515 O MET A 35 2.816 -2.666 -9.058 1.00 0.00 O ATOM 516 CB MET A 35 2.026 -0.162 -9.982 1.00 0.00 C ATOM 517 CG MET A 35 1.395 1.105 -10.523 1.00 0.00 C ATOM 518 SD MET A 35 2.104 2.603 -9.819 1.00 0.00 S ATOM 519 CE MET A 35 0.619 3.562 -9.539 1.00 0.00 C ATOM 0 H MET A 35 -0.463 -0.864 -9.940 1.00 0.00 H new ATOM 0 HA MET A 35 1.877 -1.588 -11.590 1.00 0.00 H new ATOM 0 HB2 MET A 35 1.889 -0.196 -8.901 1.00 0.00 H new ATOM 0 HB3 MET A 35 3.100 -0.134 -10.167 1.00 0.00 H new ATOM 0 HG2 MET A 35 1.513 1.129 -11.606 1.00 0.00 H new ATOM 0 HG3 MET A 35 0.324 1.086 -10.319 1.00 0.00 H new ATOM 0 HE1 MET A 35 0.889 4.592 -9.307 1.00 0.00 H new ATOM 0 HE2 MET A 35 -0.001 3.542 -10.435 1.00 0.00 H new ATOM 0 HE3 MET A 35 0.063 3.136 -8.704 1.00 0.00 H new ATOM 529 N HIS A 36 0.883 -3.623 -9.718 1.00 0.00 N ATOM 530 CA HIS A 36 1.038 -4.809 -8.881 1.00 0.00 C ATOM 531 C HIS A 36 2.262 -5.658 -9.253 1.00 0.00 C ATOM 532 O HIS A 36 2.856 -6.272 -8.366 1.00 0.00 O ATOM 533 CB HIS A 36 -0.241 -5.655 -8.916 1.00 0.00 C ATOM 534 CG HIS A 36 -0.203 -6.804 -9.879 1.00 0.00 C ATOM 535 ND1 HIS A 36 -0.604 -6.660 -11.186 1.00 0.00 N ATOM 536 CD2 HIS A 36 0.178 -8.088 -9.671 1.00 0.00 C ATOM 537 CE1 HIS A 36 -0.449 -7.847 -11.745 1.00 0.00 C ATOM 538 NE2 HIS A 36 0.023 -8.742 -10.866 1.00 0.00 N ATOM 0 H HIS A 36 0.036 -3.620 -10.286 1.00 0.00 H new ATOM 0 HA HIS A 36 1.211 -4.455 -7.865 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -0.432 -6.043 -7.915 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.081 -5.010 -9.173 1.00 0.00 H new ATOM 0 HD2 HIS A 36 0.534 -8.513 -8.744 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -0.674 -8.068 -12.778 1.00 0.00 H new ATOM 0 HE2 HIS A 36 0.228 -9.724 -11.051 1.00 0.00 H new ATOM 546 N PRO A 37 2.663 -5.732 -10.551 1.00 0.00 N ATOM 547 CA PRO A 37 3.829 -6.518 -10.967 1.00 0.00 C ATOM 548 C PRO A 37 4.963 -6.458 -9.948 1.00 0.00 C ATOM 549 O PRO A 37 5.720 -7.416 -9.788 1.00 0.00 O ATOM 550 CB PRO A 37 4.237 -5.844 -12.272 1.00 0.00 C ATOM 551 CG PRO A 37 2.948 -5.389 -12.867 1.00 0.00 C ATOM 552 CD PRO A 37 2.033 -5.061 -11.711 1.00 0.00 C ATOM 0 HA PRO A 37 3.604 -7.580 -11.067 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.911 -5.006 -12.094 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.758 -6.537 -12.932 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.100 -4.515 -13.501 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.515 -6.167 -13.496 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.957 -3.985 -11.556 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.022 -5.431 -11.885 1.00 0.00 H new ATOM 560 N THR A 38 5.053 -5.336 -9.239 1.00 0.00 N ATOM 561 CA THR A 38 6.051 -5.167 -8.194 1.00 0.00 C ATOM 562 C THR A 38 5.616 -5.897 -6.925 1.00 0.00 C ATOM 563 O THR A 38 5.991 -7.050 -6.705 1.00 0.00 O ATOM 564 CB THR A 38 6.266 -3.679 -7.904 1.00 0.00 C ATOM 565 OG1 THR A 38 6.663 -2.995 -9.080 1.00 0.00 O ATOM 566 CG2 THR A 38 7.311 -3.414 -6.842 1.00 0.00 C ATOM 0 H THR A 38 4.443 -4.529 -9.372 1.00 0.00 H new ATOM 0 HA THR A 38 6.993 -5.595 -8.537 1.00 0.00 H new ATOM 0 HB THR A 38 5.306 -3.316 -7.537 1.00 0.00 H new ATOM 0 HG1 THR A 38 6.007 -2.298 -9.290 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.410 -2.339 -6.689 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.008 -3.887 -5.908 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.268 -3.824 -7.163 1.00 0.00 H new ATOM 574 N LEU A 39 4.805 -5.230 -6.103 1.00 0.00 N ATOM 575 CA LEU A 39 4.301 -5.831 -4.869 1.00 0.00 C ATOM 576 C LEU A 39 3.229 -4.953 -4.224 1.00 0.00 C ATOM 577 O LEU A 39 3.304 -4.654 -3.032 1.00 0.00 O ATOM 578 CB LEU A 39 5.449 -6.063 -3.882 1.00 0.00 C ATOM 579 CG LEU A 39 5.291 -7.291 -2.982 1.00 0.00 C ATOM 580 CD1 LEU A 39 5.299 -8.566 -3.812 1.00 0.00 C ATOM 581 CD2 LEU A 39 6.392 -7.330 -1.932 1.00 0.00 C ATOM 0 H LEU A 39 4.484 -4.276 -6.269 1.00 0.00 H new ATOM 0 HA LEU A 39 3.849 -6.790 -5.125 1.00 0.00 H new ATOM 0 HB2 LEU A 39 6.377 -6.161 -4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.550 -5.180 -3.251 1.00 0.00 H new ATOM 0 HG LEU A 39 4.331 -7.220 -2.470 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.186 -9.428 -3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.474 -8.542 -4.524 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.243 -8.643 -4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.263 -8.210 -1.302 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.363 -7.376 -2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.340 -6.432 -1.316 1.00 0.00 H new ATOM 593 N ALA A 40 2.226 -4.562 -5.015 1.00 0.00 N ATOM 594 CA ALA A 40 1.135 -3.710 -4.532 1.00 0.00 C ATOM 595 C ALA A 40 0.694 -4.096 -3.121 1.00 0.00 C ATOM 596 O ALA A 40 0.394 -3.231 -2.298 1.00 0.00 O ATOM 597 CB ALA A 40 -0.049 -3.773 -5.491 1.00 0.00 C ATOM 0 H ALA A 40 2.147 -4.823 -5.998 1.00 0.00 H new ATOM 0 HA ALA A 40 1.510 -2.687 -4.491 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.852 -3.136 -5.120 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.262 -3.428 -6.477 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.405 -4.801 -5.562 1.00 0.00 H new ATOM 603 N GLY A 41 0.676 -5.399 -2.849 1.00 0.00 N ATOM 604 CA GLY A 41 0.258 -5.892 -1.548 1.00 0.00 C ATOM 605 C GLY A 41 0.907 -5.176 -0.379 1.00 0.00 C ATOM 606 O GLY A 41 0.215 -4.700 0.518 1.00 0.00 O ATOM 0 H GLY A 41 0.946 -6.126 -3.512 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.824 -5.795 -1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.488 -6.955 -1.483 1.00 0.00 H new ATOM 610 N LYS A 42 2.234 -5.150 -0.347 1.00 0.00 N ATOM 611 CA LYS A 42 2.945 -4.509 0.755 1.00 0.00 C ATOM 612 C LYS A 42 2.963 -2.990 0.611 1.00 0.00 C ATOM 613 O LYS A 42 2.929 -2.270 1.608 1.00 0.00 O ATOM 614 CB LYS A 42 4.379 -5.046 0.874 1.00 0.00 C ATOM 615 CG LYS A 42 4.959 -5.022 2.292 1.00 0.00 C ATOM 616 CD LYS A 42 3.934 -4.640 3.358 1.00 0.00 C ATOM 617 CE LYS A 42 3.193 -5.857 3.885 1.00 0.00 C ATOM 618 NZ LYS A 42 4.048 -6.683 4.783 1.00 0.00 N ATOM 0 H LYS A 42 2.835 -5.560 -1.062 1.00 0.00 H new ATOM 0 HA LYS A 42 2.403 -4.754 1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.400 -6.072 0.506 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.027 -4.460 0.222 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.368 -6.005 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.788 -4.316 2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.437 -4.135 4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.219 -3.932 2.939 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.304 -5.534 4.426 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.853 -6.466 3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.495 -6.979 5.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.380 -7.524 4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.867 -6.123 5.095 1.00 0.00 H new ATOM 632 N ILE A 43 3.031 -2.505 -0.627 1.00 0.00 N ATOM 633 CA ILE A 43 3.074 -1.064 -0.876 1.00 0.00 C ATOM 634 C ILE A 43 1.907 -0.353 -0.204 1.00 0.00 C ATOM 635 O ILE A 43 2.106 0.574 0.582 1.00 0.00 O ATOM 636 CB ILE A 43 3.049 -0.727 -2.377 1.00 0.00 C ATOM 637 CG1 ILE A 43 3.800 -1.791 -3.189 1.00 0.00 C ATOM 638 CG2 ILE A 43 3.632 0.663 -2.596 1.00 0.00 C ATOM 639 CD1 ILE A 43 4.277 -1.317 -4.546 1.00 0.00 C ATOM 0 H ILE A 43 3.057 -3.082 -1.468 1.00 0.00 H new ATOM 0 HA ILE A 43 4.017 -0.717 -0.453 1.00 0.00 H new ATOM 0 HB ILE A 43 2.017 -0.727 -2.729 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.660 -2.131 -2.613 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.148 -2.653 -3.327 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.614 0.902 -3.659 1.00 0.00 H new ATOM 0 HG22 ILE A 43 3.039 1.396 -2.050 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.661 0.687 -2.236 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.797 -2.130 -5.053 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.421 -1.005 -5.144 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.957 -0.475 -4.419 1.00 0.00 H new ATOM 651 N THR A 44 0.690 -0.790 -0.522 1.00 0.00 N ATOM 652 CA THR A 44 -0.513 -0.199 0.048 1.00 0.00 C ATOM 653 C THR A 44 -0.369 -0.048 1.558 1.00 0.00 C ATOM 654 O THR A 44 -0.585 1.032 2.104 1.00 0.00 O ATOM 655 CB THR A 44 -1.730 -1.064 -0.285 1.00 0.00 C ATOM 656 OG1 THR A 44 -2.898 -0.554 0.329 1.00 0.00 O ATOM 657 CG2 THR A 44 -1.582 -2.502 0.150 1.00 0.00 C ATOM 0 H THR A 44 0.514 -1.554 -1.174 1.00 0.00 H new ATOM 0 HA THR A 44 -0.655 0.791 -0.385 1.00 0.00 H new ATOM 0 HB THR A 44 -1.809 -1.033 -1.372 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.663 -1.123 0.100 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.481 -3.057 -0.117 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.720 -2.946 -0.348 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.438 -2.543 1.230 1.00 0.00 H new ATOM 665 N GLY A 45 0.052 -1.126 2.213 1.00 0.00 N ATOM 666 CA GLY A 45 0.246 -1.101 3.652 1.00 0.00 C ATOM 667 C GLY A 45 1.084 0.075 4.114 1.00 0.00 C ATOM 668 O GLY A 45 0.695 0.806 5.026 1.00 0.00 O ATOM 0 H GLY A 45 0.263 -2.020 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.726 -1.064 4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.726 -2.028 3.965 1.00 0.00 H new ATOM 672 N MET A 46 2.247 0.246 3.493 1.00 0.00 N ATOM 673 CA MET A 46 3.160 1.330 3.845 1.00 0.00 C ATOM 674 C MET A 46 2.475 2.682 3.753 1.00 0.00 C ATOM 675 O MET A 46 2.276 3.368 4.755 1.00 0.00 O ATOM 676 CB MET A 46 4.365 1.330 2.904 1.00 0.00 C ATOM 677 CG MET A 46 4.845 -0.058 2.523 1.00 0.00 C ATOM 678 SD MET A 46 6.087 -0.702 3.661 1.00 0.00 S ATOM 679 CE MET A 46 7.571 -0.539 2.675 1.00 0.00 C ATOM 0 H MET A 46 2.581 -0.355 2.740 1.00 0.00 H new ATOM 0 HA MET A 46 3.483 1.164 4.873 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.106 1.876 1.997 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.184 1.870 3.378 1.00 0.00 H new ATOM 0 HG2 MET A 46 3.994 -0.738 2.498 1.00 0.00 H new ATOM 0 HG3 MET A 46 5.261 -0.030 1.516 1.00 0.00 H new ATOM 0 HE1 MET A 46 8.419 -0.947 3.224 1.00 0.00 H new ATOM 0 HE2 MET A 46 7.448 -1.085 1.740 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.751 0.514 2.459 1.00 0.00 H new ATOM 689 N LEU A 47 2.151 3.067 2.529 1.00 0.00 N ATOM 690 CA LEU A 47 1.540 4.356 2.257 1.00 0.00 C ATOM 691 C LEU A 47 0.073 4.387 2.683 1.00 0.00 C ATOM 692 O LEU A 47 -0.652 5.327 2.358 1.00 0.00 O ATOM 693 CB LEU A 47 1.667 4.669 0.765 1.00 0.00 C ATOM 694 CG LEU A 47 3.049 5.145 0.303 1.00 0.00 C ATOM 695 CD1 LEU A 47 3.478 6.382 1.072 1.00 0.00 C ATOM 696 CD2 LEU A 47 4.080 4.034 0.454 1.00 0.00 C ATOM 0 H LEU A 47 2.304 2.495 1.698 1.00 0.00 H new ATOM 0 HA LEU A 47 2.062 5.115 2.840 1.00 0.00 H new ATOM 0 HB2 LEU A 47 1.403 3.774 0.201 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.935 5.435 0.509 1.00 0.00 H new ATOM 0 HG LEU A 47 2.982 5.407 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.461 6.702 0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.757 7.182 0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.524 6.151 2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.054 4.393 0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.142 3.735 1.500 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.783 3.177 -0.151 1.00 0.00 H new ATOM 708 N LEU A 48 -0.360 3.361 3.415 1.00 0.00 N ATOM 709 CA LEU A 48 -1.737 3.300 3.898 1.00 0.00 C ATOM 710 C LEU A 48 -1.993 4.413 4.909 1.00 0.00 C ATOM 711 O LEU A 48 -3.125 4.860 5.085 1.00 0.00 O ATOM 712 CB LEU A 48 -2.030 1.935 4.534 1.00 0.00 C ATOM 713 CG LEU A 48 -3.417 1.340 4.246 1.00 0.00 C ATOM 714 CD1 LEU A 48 -4.460 2.429 4.057 1.00 0.00 C ATOM 715 CD2 LEU A 48 -3.366 0.443 3.022 1.00 0.00 C ATOM 0 H LEU A 48 0.219 2.566 3.685 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.403 3.435 3.046 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.275 1.227 4.191 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.914 2.027 5.614 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.708 0.743 5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.429 1.973 3.855 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.524 3.032 4.963 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.175 3.064 3.218 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.357 0.030 2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.044 1.024 2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.661 -0.370 3.196 1.00 0.00 H new ATOM 727 N GLU A 49 -0.923 4.883 5.546 1.00 0.00 N ATOM 728 CA GLU A 49 -1.026 5.955 6.530 1.00 0.00 C ATOM 729 C GLU A 49 -1.256 7.303 5.848 1.00 0.00 C ATOM 730 O GLU A 49 -0.976 8.357 6.422 1.00 0.00 O ATOM 731 CB GLU A 49 0.242 6.012 7.383 1.00 0.00 C ATOM 732 CG GLU A 49 0.614 4.677 8.010 1.00 0.00 C ATOM 733 CD GLU A 49 0.730 4.752 9.520 1.00 0.00 C ATOM 734 OE1 GLU A 49 0.823 5.878 10.054 1.00 0.00 O ATOM 735 OE2 GLU A 49 0.726 3.686 10.169 1.00 0.00 O ATOM 0 H GLU A 49 0.025 4.537 5.397 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.881 5.744 7.172 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.071 6.357 6.765 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.105 6.750 8.174 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.137 3.933 7.744 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.562 4.336 7.593 1.00 0.00 H new ATOM 742 N ILE A 50 -1.774 7.261 4.623 1.00 0.00 N ATOM 743 CA ILE A 50 -2.045 8.471 3.859 1.00 0.00 C ATOM 744 C ILE A 50 -3.399 9.064 4.246 1.00 0.00 C ATOM 745 O ILE A 50 -4.201 8.417 4.919 1.00 0.00 O ATOM 746 CB ILE A 50 -2.006 8.187 2.340 1.00 0.00 C ATOM 747 CG1 ILE A 50 -1.418 9.379 1.586 1.00 0.00 C ATOM 748 CG2 ILE A 50 -3.391 7.851 1.807 1.00 0.00 C ATOM 749 CD1 ILE A 50 -0.878 9.016 0.219 1.00 0.00 C ATOM 0 H ILE A 50 -2.015 6.396 4.138 1.00 0.00 H new ATOM 0 HA ILE A 50 -1.265 9.195 4.096 1.00 0.00 H new ATOM 0 HB ILE A 50 -1.364 7.321 2.178 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.186 10.144 1.474 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.617 9.817 2.181 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -3.331 7.656 0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -3.772 6.966 2.316 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.063 8.690 1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -0.476 9.908 -0.262 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.087 8.273 0.326 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.682 8.605 -0.392 1.00 0.00 H new ATOM 761 N ASP A 51 -3.642 10.301 3.825 1.00 0.00 N ATOM 762 CA ASP A 51 -4.891 10.986 4.137 1.00 0.00 C ATOM 763 C ASP A 51 -6.062 10.384 3.371 1.00 0.00 C ATOM 764 O ASP A 51 -5.883 9.804 2.300 1.00 0.00 O ATOM 765 CB ASP A 51 -4.773 12.471 3.795 1.00 0.00 C ATOM 766 CG ASP A 51 -4.100 13.268 4.896 1.00 0.00 C ATOM 767 OD1 ASP A 51 -4.679 13.364 5.998 1.00 0.00 O ATOM 768 OD2 ASP A 51 -2.995 13.798 4.654 1.00 0.00 O ATOM 0 H ASP A 51 -2.989 10.850 3.266 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.078 10.865 5.204 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.206 12.584 2.871 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.767 12.879 3.611 1.00 0.00 H new ATOM 773 N ASN A 52 -7.265 10.549 3.915 1.00 0.00 N ATOM 774 CA ASN A 52 -8.471 10.058 3.262 1.00 0.00 C ATOM 775 C ASN A 52 -8.948 11.064 2.219 1.00 0.00 C ATOM 776 O ASN A 52 -9.542 10.696 1.207 1.00 0.00 O ATOM 777 CB ASN A 52 -9.575 9.795 4.291 1.00 0.00 C ATOM 778 CG ASN A 52 -9.523 8.385 4.848 1.00 0.00 C ATOM 779 OD1 ASN A 52 -10.153 7.446 4.150 1.00 0.00 O flip ATOM 780 ND2 ASN A 52 -8.925 8.141 5.896 1.00 0.00 N flip ATOM 0 H ASN A 52 -7.429 11.019 4.806 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.237 9.117 2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -9.483 10.509 5.109 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -10.547 9.964 3.828 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.454 8.892 6.401 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.900 7.188 6.259 1.00 0.00 H new ATOM 787 N SER A 53 -8.665 12.337 2.465 1.00 0.00 N ATOM 788 CA SER A 53 -9.019 13.387 1.522 1.00 0.00 C ATOM 789 C SER A 53 -8.081 13.339 0.322 1.00 0.00 C ATOM 790 O SER A 53 -8.474 13.641 -0.806 1.00 0.00 O ATOM 791 CB SER A 53 -8.947 14.759 2.195 1.00 0.00 C ATOM 792 OG SER A 53 -8.494 15.751 1.291 1.00 0.00 O ATOM 0 H SER A 53 -8.193 12.665 3.307 1.00 0.00 H new ATOM 0 HA SER A 53 -10.042 13.225 1.183 1.00 0.00 H new ATOM 0 HB2 SER A 53 -9.931 15.032 2.575 1.00 0.00 H new ATOM 0 HB3 SER A 53 -8.276 14.711 3.053 1.00 0.00 H new ATOM 0 HG SER A 53 -8.459 16.618 1.747 1.00 0.00 H new ATOM 798 N GLU A 54 -6.843 12.926 0.577 1.00 0.00 N ATOM 799 CA GLU A 54 -5.841 12.813 -0.471 1.00 0.00 C ATOM 800 C GLU A 54 -6.038 11.528 -1.269 1.00 0.00 C ATOM 801 O GLU A 54 -5.676 11.458 -2.443 1.00 0.00 O ATOM 802 CB GLU A 54 -4.436 12.845 0.131 1.00 0.00 C ATOM 803 CG GLU A 54 -4.058 14.196 0.718 1.00 0.00 C ATOM 804 CD GLU A 54 -2.677 14.653 0.293 1.00 0.00 C ATOM 805 OE1 GLU A 54 -1.874 13.799 -0.139 1.00 0.00 O ATOM 806 OE2 GLU A 54 -2.396 15.866 0.396 1.00 0.00 O ATOM 0 H GLU A 54 -6.511 12.664 1.505 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.956 13.662 -1.145 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.366 12.087 0.911 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.713 12.577 -0.640 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -4.793 14.940 0.410 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -4.099 14.139 1.806 1.00 0.00 H new ATOM 813 N LEU A 55 -6.618 10.515 -0.628 1.00 0.00 N ATOM 814 CA LEU A 55 -6.874 9.245 -1.297 1.00 0.00 C ATOM 815 C LEU A 55 -7.780 9.466 -2.501 1.00 0.00 C ATOM 816 O LEU A 55 -7.505 8.984 -3.601 1.00 0.00 O ATOM 817 CB LEU A 55 -7.487 8.226 -0.319 1.00 0.00 C ATOM 818 CG LEU A 55 -9.017 8.246 -0.163 1.00 0.00 C ATOM 819 CD1 LEU A 55 -9.704 7.515 -1.308 1.00 0.00 C ATOM 820 CD2 LEU A 55 -9.421 7.621 1.163 1.00 0.00 C ATOM 0 H LEU A 55 -6.917 10.550 0.347 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.927 8.835 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -7.192 7.227 -0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -7.044 8.389 0.663 1.00 0.00 H new ATOM 0 HG LEU A 55 -9.337 9.288 -0.184 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.784 7.549 -1.165 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -9.447 7.995 -2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -9.373 6.477 -1.327 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.507 7.642 1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -9.074 6.589 1.199 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -8.973 8.184 1.982 1.00 0.00 H new ATOM 832 N LEU A 56 -8.845 10.228 -2.286 1.00 0.00 N ATOM 833 CA LEU A 56 -9.793 10.537 -3.345 1.00 0.00 C ATOM 834 C LEU A 56 -9.107 11.292 -4.477 1.00 0.00 C ATOM 835 O LEU A 56 -9.292 10.972 -5.652 1.00 0.00 O ATOM 836 CB LEU A 56 -10.946 11.369 -2.785 1.00 0.00 C ATOM 837 CG LEU A 56 -12.328 11.035 -3.348 1.00 0.00 C ATOM 838 CD1 LEU A 56 -13.407 11.708 -2.516 1.00 0.00 C ATOM 839 CD2 LEU A 56 -12.432 11.458 -4.805 1.00 0.00 C ATOM 0 H LEU A 56 -9.073 10.644 -1.383 1.00 0.00 H new ATOM 0 HA LEU A 56 -10.186 9.601 -3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -10.972 11.241 -1.703 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.739 12.422 -2.976 1.00 0.00 H new ATOM 0 HG LEU A 56 -12.472 9.956 -3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -14.387 11.464 -2.925 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -13.346 11.355 -1.486 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -13.263 12.788 -2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -13.423 11.211 -5.186 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -12.270 12.533 -4.884 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -11.677 10.933 -5.391 1.00 0.00 H new ATOM 851 N HIS A 57 -8.294 12.280 -4.112 1.00 0.00 N ATOM 852 CA HIS A 57 -7.569 13.079 -5.095 1.00 0.00 C ATOM 853 C HIS A 57 -6.701 12.195 -5.988 1.00 0.00 C ATOM 854 O HIS A 57 -6.617 12.410 -7.197 1.00 0.00 O ATOM 855 CB HIS A 57 -6.698 14.121 -4.390 1.00 0.00 C ATOM 856 CG HIS A 57 -6.371 15.306 -5.245 1.00 0.00 C ATOM 857 ND1 HIS A 57 -7.350 16.164 -5.688 1.00 0.00 N ATOM 858 CD2 HIS A 57 -5.169 15.730 -5.707 1.00 0.00 C ATOM 859 CE1 HIS A 57 -6.727 17.084 -6.404 1.00 0.00 C ATOM 860 NE2 HIS A 57 -5.406 16.860 -6.443 1.00 0.00 N ATOM 0 H HIS A 57 -8.121 12.546 -3.143 1.00 0.00 H new ATOM 0 HA HIS A 57 -8.301 13.588 -5.723 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -7.211 14.463 -3.491 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -5.770 13.649 -4.068 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -4.210 15.266 -5.529 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -7.219 17.910 -6.895 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -4.709 17.425 -6.929 1.00 0.00 H new ATOM 868 N MET A 58 -6.064 11.194 -5.384 1.00 0.00 N ATOM 869 CA MET A 58 -5.215 10.262 -6.122 1.00 0.00 C ATOM 870 C MET A 58 -6.014 9.552 -7.208 1.00 0.00 C ATOM 871 O MET A 58 -5.544 9.386 -8.334 1.00 0.00 O ATOM 872 CB MET A 58 -4.611 9.230 -5.164 1.00 0.00 C ATOM 873 CG MET A 58 -3.525 9.782 -4.246 1.00 0.00 C ATOM 874 SD MET A 58 -3.352 11.577 -4.336 1.00 0.00 S ATOM 875 CE MET A 58 -1.853 11.728 -5.305 1.00 0.00 C ATOM 0 H MET A 58 -6.120 11.007 -4.383 1.00 0.00 H new ATOM 0 HA MET A 58 -4.412 10.828 -6.594 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.409 8.810 -4.551 1.00 0.00 H new ATOM 0 HB3 MET A 58 -4.193 8.410 -5.749 1.00 0.00 H new ATOM 0 HG2 MET A 58 -3.750 9.497 -3.218 1.00 0.00 H new ATOM 0 HG3 MET A 58 -2.572 9.319 -4.504 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.327 12.640 -5.022 1.00 0.00 H new ATOM 0 HE2 MET A 58 -1.211 10.867 -5.119 1.00 0.00 H new ATOM 0 HE3 MET A 58 -2.107 11.769 -6.364 1.00 0.00 H new ATOM 885 N LEU A 59 -7.229 9.144 -6.861 1.00 0.00 N ATOM 886 CA LEU A 59 -8.103 8.452 -7.799 1.00 0.00 C ATOM 887 C LEU A 59 -8.472 9.353 -8.970 1.00 0.00 C ATOM 888 O LEU A 59 -8.796 8.873 -10.056 1.00 0.00 O ATOM 889 CB LEU A 59 -9.371 7.982 -7.076 1.00 0.00 C ATOM 890 CG LEU A 59 -10.278 7.046 -7.876 1.00 0.00 C ATOM 891 CD1 LEU A 59 -10.980 6.069 -6.945 1.00 0.00 C ATOM 892 CD2 LEU A 59 -11.298 7.841 -8.678 1.00 0.00 C ATOM 0 H LEU A 59 -7.632 9.281 -5.934 1.00 0.00 H new ATOM 0 HA LEU A 59 -7.569 7.587 -8.193 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -9.077 7.476 -6.156 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -9.949 8.859 -6.786 1.00 0.00 H new ATOM 0 HG LEU A 59 -9.660 6.481 -8.574 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.622 5.409 -7.528 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.237 5.475 -6.413 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -11.585 6.622 -6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -11.933 7.156 -9.240 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -11.913 8.432 -8.000 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.779 8.505 -9.370 1.00 0.00 H new ATOM 904 N GLU A 60 -8.415 10.661 -8.748 1.00 0.00 N ATOM 905 CA GLU A 60 -8.766 11.623 -9.781 1.00 0.00 C ATOM 906 C GLU A 60 -7.524 12.287 -10.366 1.00 0.00 C ATOM 907 O GLU A 60 -7.623 13.165 -11.223 1.00 0.00 O ATOM 908 CB GLU A 60 -9.701 12.685 -9.206 1.00 0.00 C ATOM 909 CG GLU A 60 -10.716 12.127 -8.226 1.00 0.00 C ATOM 910 CD GLU A 60 -11.713 13.169 -7.758 1.00 0.00 C ATOM 911 OE1 GLU A 60 -11.293 14.313 -7.485 1.00 0.00 O ATOM 912 OE2 GLU A 60 -12.915 12.839 -7.665 1.00 0.00 O ATOM 0 H GLU A 60 -8.129 11.078 -7.862 1.00 0.00 H new ATOM 0 HA GLU A 60 -9.272 11.087 -10.584 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.107 13.450 -8.706 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.228 13.176 -10.024 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -11.252 11.302 -8.695 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -10.193 11.717 -7.362 1.00 0.00 H new ATOM 919 N SER A 61 -6.355 11.857 -9.904 1.00 0.00 N ATOM 920 CA SER A 61 -5.094 12.412 -10.379 1.00 0.00 C ATOM 921 C SER A 61 -4.204 11.313 -10.954 1.00 0.00 C ATOM 922 O SER A 61 -3.273 10.855 -10.299 1.00 0.00 O ATOM 923 CB SER A 61 -4.366 13.128 -9.239 1.00 0.00 C ATOM 924 OG SER A 61 -5.023 14.333 -8.888 1.00 0.00 O ATOM 0 H SER A 61 -6.255 11.125 -9.201 1.00 0.00 H new ATOM 0 HA SER A 61 -5.314 13.131 -11.168 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.313 12.473 -8.369 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.340 13.344 -9.538 1.00 0.00 H new ATOM 0 HG SER A 61 -5.728 14.143 -8.235 1.00 0.00 H new ATOM 930 N PRO A 62 -4.482 10.868 -12.192 1.00 0.00 N ATOM 931 CA PRO A 62 -3.694 9.816 -12.843 1.00 0.00 C ATOM 932 C PRO A 62 -2.218 10.188 -12.951 1.00 0.00 C ATOM 933 O PRO A 62 -1.343 9.327 -12.857 1.00 0.00 O ATOM 934 CB PRO A 62 -4.322 9.693 -14.238 1.00 0.00 C ATOM 935 CG PRO A 62 -5.112 10.944 -14.426 1.00 0.00 C ATOM 936 CD PRO A 62 -5.569 11.353 -13.056 1.00 0.00 C ATOM 0 HA PRO A 62 -3.716 8.885 -12.277 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.556 9.592 -15.007 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -4.959 8.811 -14.306 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -4.504 11.724 -14.884 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.962 10.773 -15.086 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -5.697 12.433 -12.978 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -6.525 10.899 -12.796 1.00 0.00 H new ATOM 944 N GLU A 63 -1.950 11.471 -13.160 1.00 0.00 N ATOM 945 CA GLU A 63 -0.581 11.960 -13.291 1.00 0.00 C ATOM 946 C GLU A 63 0.104 12.096 -11.931 1.00 0.00 C ATOM 947 O GLU A 63 1.253 11.685 -11.763 1.00 0.00 O ATOM 948 CB GLU A 63 -0.572 13.310 -14.010 1.00 0.00 C ATOM 949 CG GLU A 63 -1.403 13.329 -15.283 1.00 0.00 C ATOM 950 CD GLU A 63 -0.585 13.005 -16.518 1.00 0.00 C ATOM 951 OE1 GLU A 63 0.566 13.478 -16.609 1.00 0.00 O ATOM 952 OE2 GLU A 63 -1.098 12.276 -17.394 1.00 0.00 O ATOM 0 H GLU A 63 -2.664 12.194 -13.243 1.00 0.00 H new ATOM 0 HA GLU A 63 -0.025 11.228 -13.877 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -0.946 14.076 -13.331 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.457 13.575 -14.254 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -2.217 12.610 -15.192 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.858 14.312 -15.401 1.00 0.00 H new ATOM 959 N SER A 64 -0.594 12.704 -10.976 1.00 0.00 N ATOM 960 CA SER A 64 -0.030 12.938 -9.649 1.00 0.00 C ATOM 961 C SER A 64 0.065 11.648 -8.843 1.00 0.00 C ATOM 962 O SER A 64 1.127 11.304 -8.326 1.00 0.00 O ATOM 963 CB SER A 64 -0.883 13.957 -8.892 1.00 0.00 C ATOM 964 OG SER A 64 -1.131 15.105 -9.686 1.00 0.00 O ATOM 0 H SER A 64 -1.549 13.043 -11.095 1.00 0.00 H new ATOM 0 HA SER A 64 0.979 13.328 -9.781 1.00 0.00 H new ATOM 0 HB2 SER A 64 -1.829 13.500 -8.602 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.375 14.249 -7.973 1.00 0.00 H new ATOM 0 HG SER A 64 -1.680 15.740 -9.180 1.00 0.00 H new ATOM 970 N LEU A 65 -1.056 10.947 -8.735 1.00 0.00 N ATOM 971 CA LEU A 65 -1.125 9.711 -7.966 1.00 0.00 C ATOM 972 C LEU A 65 -0.120 8.683 -8.479 1.00 0.00 C ATOM 973 O LEU A 65 0.734 8.223 -7.722 1.00 0.00 O ATOM 974 CB LEU A 65 -2.565 9.165 -8.011 1.00 0.00 C ATOM 975 CG LEU A 65 -2.784 7.669 -7.714 1.00 0.00 C ATOM 976 CD1 LEU A 65 -2.722 6.862 -8.999 1.00 0.00 C ATOM 977 CD2 LEU A 65 -1.803 7.129 -6.682 1.00 0.00 C ATOM 0 H LEU A 65 -1.937 11.216 -9.174 1.00 0.00 H new ATOM 0 HA LEU A 65 -0.859 9.920 -6.930 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -3.161 9.737 -7.299 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -2.969 9.371 -9.002 1.00 0.00 H new ATOM 0 HG LEU A 65 -3.779 7.567 -7.280 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.878 5.807 -8.774 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.498 7.206 -9.683 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -1.745 6.993 -9.464 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.001 6.071 -6.510 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -0.784 7.252 -7.049 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.920 7.677 -5.747 1.00 0.00 H new ATOM 989 N ARG A 66 -0.226 8.308 -9.749 1.00 0.00 N ATOM 990 CA ARG A 66 0.669 7.303 -10.309 1.00 0.00 C ATOM 991 C ARG A 66 2.128 7.645 -10.021 1.00 0.00 C ATOM 992 O ARG A 66 2.941 6.759 -9.758 1.00 0.00 O ATOM 993 CB ARG A 66 0.450 7.154 -11.814 1.00 0.00 C ATOM 994 CG ARG A 66 0.548 5.716 -12.297 1.00 0.00 C ATOM 995 CD ARG A 66 -0.740 5.263 -12.966 1.00 0.00 C ATOM 996 NE ARG A 66 -1.838 5.130 -12.010 1.00 0.00 N ATOM 997 CZ ARG A 66 -2.717 4.132 -12.030 1.00 0.00 C ATOM 998 NH1 ARG A 66 -2.627 3.181 -12.951 1.00 0.00 N ATOM 999 NH2 ARG A 66 -3.686 4.083 -11.127 1.00 0.00 N ATOM 0 H ARG A 66 -0.914 8.680 -10.403 1.00 0.00 H new ATOM 0 HA ARG A 66 0.437 6.352 -9.829 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -0.532 7.550 -12.072 1.00 0.00 H new ATOM 0 HB3 ARG A 66 1.187 7.759 -12.343 1.00 0.00 H new ATOM 0 HG2 ARG A 66 1.376 5.623 -13.000 1.00 0.00 H new ATOM 0 HG3 ARG A 66 0.770 5.062 -11.454 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -1.018 5.979 -13.739 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -0.574 4.307 -13.462 1.00 0.00 H new ATOM 0 HE ARG A 66 -1.935 5.843 -11.287 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -1.882 3.214 -13.647 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -3.303 2.417 -12.963 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -3.758 4.811 -10.416 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.360 3.317 -11.143 1.00 0.00 H new ATOM 1013 N SER A 67 2.450 8.936 -10.045 1.00 0.00 N ATOM 1014 CA SER A 67 3.805 9.390 -9.749 1.00 0.00 C ATOM 1015 C SER A 67 4.122 9.181 -8.272 1.00 0.00 C ATOM 1016 O SER A 67 5.245 8.823 -7.906 1.00 0.00 O ATOM 1017 CB SER A 67 3.964 10.867 -10.114 1.00 0.00 C ATOM 1018 OG SER A 67 4.432 11.018 -11.442 1.00 0.00 O ATOM 0 H SER A 67 1.793 9.684 -10.266 1.00 0.00 H new ATOM 0 HA SER A 67 4.504 8.804 -10.346 1.00 0.00 H new ATOM 0 HB2 SER A 67 3.007 11.377 -10.002 1.00 0.00 H new ATOM 0 HB3 SER A 67 4.661 11.342 -9.424 1.00 0.00 H new ATOM 0 HG SER A 67 4.523 11.971 -11.650 1.00 0.00 H new ATOM 1024 N LYS A 68 3.114 9.379 -7.431 1.00 0.00 N ATOM 1025 CA LYS A 68 3.263 9.195 -5.996 1.00 0.00 C ATOM 1026 C LYS A 68 3.530 7.730 -5.677 1.00 0.00 C ATOM 1027 O LYS A 68 4.545 7.390 -5.071 1.00 0.00 O ATOM 1028 CB LYS A 68 2.001 9.668 -5.272 1.00 0.00 C ATOM 1029 CG LYS A 68 2.205 9.899 -3.785 1.00 0.00 C ATOM 1030 CD LYS A 68 1.482 11.149 -3.311 1.00 0.00 C ATOM 1031 CE LYS A 68 0.188 10.806 -2.594 1.00 0.00 C ATOM 1032 NZ LYS A 68 -0.635 12.017 -2.318 1.00 0.00 N ATOM 0 H LYS A 68 2.180 9.669 -7.722 1.00 0.00 H new ATOM 0 HA LYS A 68 4.111 9.788 -5.653 1.00 0.00 H new ATOM 0 HB2 LYS A 68 1.654 10.594 -5.731 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.213 8.928 -5.412 1.00 0.00 H new ATOM 0 HG2 LYS A 68 1.843 9.035 -3.228 1.00 0.00 H new ATOM 0 HG3 LYS A 68 3.270 9.991 -3.573 1.00 0.00 H new ATOM 0 HD2 LYS A 68 2.131 11.714 -2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 68 1.267 11.792 -4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -0.388 10.107 -3.200 1.00 0.00 H new ATOM 0 HE3 LYS A 68 0.416 10.301 -1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -0.651 12.200 -1.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -0.223 12.836 -2.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.606 11.862 -2.657 1.00 0.00 H new ATOM 1046 N VAL A 69 2.625 6.864 -6.121 1.00 0.00 N ATOM 1047 CA VAL A 69 2.777 5.431 -5.911 1.00 0.00 C ATOM 1048 C VAL A 69 3.998 4.911 -6.663 1.00 0.00 C ATOM 1049 O VAL A 69 4.553 3.869 -6.318 1.00 0.00 O ATOM 1050 CB VAL A 69 1.515 4.662 -6.352 1.00 0.00 C ATOM 1051 CG1 VAL A 69 1.794 3.173 -6.485 1.00 0.00 C ATOM 1052 CG2 VAL A 69 0.384 4.904 -5.367 1.00 0.00 C ATOM 0 H VAL A 69 1.781 7.130 -6.627 1.00 0.00 H new ATOM 0 HA VAL A 69 2.918 5.264 -4.843 1.00 0.00 H new ATOM 0 HB VAL A 69 1.217 5.034 -7.332 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.885 2.659 -6.797 1.00 0.00 H new ATOM 0 HG12 VAL A 69 2.574 3.014 -7.229 1.00 0.00 H new ATOM 0 HG13 VAL A 69 2.123 2.777 -5.524 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.502 4.356 -5.688 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.684 4.560 -4.377 1.00 0.00 H new ATOM 0 HG23 VAL A 69 0.157 5.969 -5.328 1.00 0.00 H new ATOM 1062 N ASP A 70 4.431 5.658 -7.674 1.00 0.00 N ATOM 1063 CA ASP A 70 5.622 5.289 -8.424 1.00 0.00 C ATOM 1064 C ASP A 70 6.783 5.081 -7.462 1.00 0.00 C ATOM 1065 O ASP A 70 7.463 4.055 -7.499 1.00 0.00 O ATOM 1066 CB ASP A 70 5.971 6.370 -9.447 1.00 0.00 C ATOM 1067 CG ASP A 70 7.004 5.904 -10.455 1.00 0.00 C ATOM 1068 OD1 ASP A 70 8.212 6.019 -10.162 1.00 0.00 O ATOM 1069 OD2 ASP A 70 6.604 5.426 -11.537 1.00 0.00 O ATOM 0 H ASP A 70 3.978 6.516 -7.989 1.00 0.00 H new ATOM 0 HA ASP A 70 5.428 4.361 -8.962 1.00 0.00 H new ATOM 0 HB2 ASP A 70 5.066 6.674 -9.973 1.00 0.00 H new ATOM 0 HB3 ASP A 70 6.348 7.250 -8.926 1.00 0.00 H new ATOM 1074 N GLU A 71 6.963 6.039 -6.556 1.00 0.00 N ATOM 1075 CA GLU A 71 7.994 5.930 -5.535 1.00 0.00 C ATOM 1076 C GLU A 71 7.630 4.825 -4.551 1.00 0.00 C ATOM 1077 O GLU A 71 8.501 4.137 -4.023 1.00 0.00 O ATOM 1078 CB GLU A 71 8.172 7.255 -4.795 1.00 0.00 C ATOM 1079 CG GLU A 71 9.484 7.344 -4.033 1.00 0.00 C ATOM 1080 CD GLU A 71 10.457 8.325 -4.656 1.00 0.00 C ATOM 1081 OE1 GLU A 71 10.750 8.186 -5.862 1.00 0.00 O ATOM 1082 OE2 GLU A 71 10.924 9.235 -3.938 1.00 0.00 O ATOM 0 H GLU A 71 6.410 6.895 -6.510 1.00 0.00 H new ATOM 0 HA GLU A 71 8.938 5.684 -6.022 1.00 0.00 H new ATOM 0 HB2 GLU A 71 8.120 8.074 -5.512 1.00 0.00 H new ATOM 0 HB3 GLU A 71 7.345 7.388 -4.098 1.00 0.00 H new ATOM 0 HG2 GLU A 71 9.282 7.642 -3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 71 9.945 6.357 -3.994 1.00 0.00 H new ATOM 1089 N ALA A 72 6.329 4.655 -4.325 1.00 0.00 N ATOM 1090 CA ALA A 72 5.830 3.604 -3.446 1.00 0.00 C ATOM 1091 C ALA A 72 6.344 2.244 -3.908 1.00 0.00 C ATOM 1092 O ALA A 72 6.792 1.426 -3.101 1.00 0.00 O ATOM 1093 CB ALA A 72 4.312 3.635 -3.407 1.00 0.00 C ATOM 0 H ALA A 72 5.600 5.235 -4.741 1.00 0.00 H new ATOM 0 HA ALA A 72 6.198 3.777 -2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 72 3.949 2.846 -2.748 1.00 0.00 H new ATOM 0 HB2 ALA A 72 3.977 4.603 -3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 72 3.919 3.478 -4.411 1.00 0.00 H new ATOM 1099 N VAL A 73 6.322 2.027 -5.220 1.00 0.00 N ATOM 1100 CA VAL A 73 6.850 0.801 -5.801 1.00 0.00 C ATOM 1101 C VAL A 73 8.333 0.679 -5.473 1.00 0.00 C ATOM 1102 O VAL A 73 8.857 -0.421 -5.294 1.00 0.00 O ATOM 1103 CB VAL A 73 6.651 0.777 -7.336 1.00 0.00 C ATOM 1104 CG1 VAL A 73 7.531 -0.277 -7.990 1.00 0.00 C ATOM 1105 CG2 VAL A 73 5.184 0.551 -7.685 1.00 0.00 C ATOM 0 H VAL A 73 5.943 2.686 -5.900 1.00 0.00 H new ATOM 0 HA VAL A 73 6.306 -0.042 -5.375 1.00 0.00 H new ATOM 0 HB VAL A 73 6.951 1.749 -7.728 1.00 0.00 H new ATOM 0 HG11 VAL A 73 7.368 -0.269 -9.068 1.00 0.00 H new ATOM 0 HG12 VAL A 73 8.578 -0.059 -7.779 1.00 0.00 H new ATOM 0 HG13 VAL A 73 7.278 -1.260 -7.592 1.00 0.00 H new ATOM 0 HG21 VAL A 73 5.066 0.538 -8.768 1.00 0.00 H new ATOM 0 HG22 VAL A 73 4.854 -0.402 -7.272 1.00 0.00 H new ATOM 0 HG23 VAL A 73 4.582 1.356 -7.264 1.00 0.00 H new ATOM 1115 N ALA A 74 8.994 1.827 -5.367 1.00 0.00 N ATOM 1116 CA ALA A 74 10.416 1.868 -5.052 1.00 0.00 C ATOM 1117 C ALA A 74 10.677 1.528 -3.588 1.00 0.00 C ATOM 1118 O ALA A 74 11.681 0.890 -3.267 1.00 0.00 O ATOM 1119 CB ALA A 74 10.995 3.233 -5.392 1.00 0.00 C ATOM 0 H ALA A 74 8.565 2.744 -5.495 1.00 0.00 H new ATOM 0 HA ALA A 74 10.912 1.112 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 74 12.058 3.248 -5.151 1.00 0.00 H new ATOM 0 HB2 ALA A 74 10.861 3.430 -6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 74 10.481 4.001 -4.813 1.00 0.00 H new ATOM 1125 N VAL A 75 9.784 1.963 -2.701 1.00 0.00 N ATOM 1126 CA VAL A 75 9.944 1.684 -1.276 1.00 0.00 C ATOM 1127 C VAL A 75 10.020 0.178 -1.042 1.00 0.00 C ATOM 1128 O VAL A 75 10.670 -0.284 -0.104 1.00 0.00 O ATOM 1129 CB VAL A 75 8.810 2.305 -0.420 1.00 0.00 C ATOM 1130 CG1 VAL A 75 8.321 3.607 -1.035 1.00 0.00 C ATOM 1131 CG2 VAL A 75 7.650 1.339 -0.233 1.00 0.00 C ATOM 0 H VAL A 75 8.952 2.503 -2.940 1.00 0.00 H new ATOM 0 HA VAL A 75 10.876 2.150 -0.958 1.00 0.00 H new ATOM 0 HB VAL A 75 9.227 2.517 0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 75 7.526 4.025 -0.418 1.00 0.00 H new ATOM 0 HG12 VAL A 75 9.147 4.316 -1.091 1.00 0.00 H new ATOM 0 HG13 VAL A 75 7.939 3.415 -2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.877 1.812 0.372 1.00 0.00 H new ATOM 0 HG22 VAL A 75 7.237 1.073 -1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 75 8.004 0.439 0.269 1.00 0.00 H new ATOM 1141 N LEU A 76 9.382 -0.579 -1.931 1.00 0.00 N ATOM 1142 CA LEU A 76 9.398 -2.036 -1.854 1.00 0.00 C ATOM 1143 C LEU A 76 10.767 -2.574 -2.229 1.00 0.00 C ATOM 1144 O LEU A 76 11.380 -3.330 -1.474 1.00 0.00 O ATOM 1145 CB LEU A 76 8.345 -2.628 -2.790 1.00 0.00 C ATOM 1146 CG LEU A 76 6.945 -2.748 -2.194 1.00 0.00 C ATOM 1147 CD1 LEU A 76 6.870 -3.932 -1.244 1.00 0.00 C ATOM 1148 CD2 LEU A 76 6.558 -1.462 -1.483 1.00 0.00 C ATOM 0 H LEU A 76 8.846 -0.206 -2.715 1.00 0.00 H new ATOM 0 HA LEU A 76 9.171 -2.325 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 76 8.290 -2.011 -3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 76 8.676 -3.618 -3.104 1.00 0.00 H new ATOM 0 HG LEU A 76 6.237 -2.916 -3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 76 5.865 -4.002 -0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 76 7.103 -4.849 -1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 76 7.588 -3.796 -0.435 1.00 0.00 H new ATOM 0 HD21 LEU A 76 5.557 -1.565 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 76 7.268 -1.262 -0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 76 6.571 -0.635 -2.193 1.00 0.00 H new ATOM 1160 N GLN A 77 11.236 -2.177 -3.406 1.00 0.00 N ATOM 1161 CA GLN A 77 12.541 -2.603 -3.893 1.00 0.00 C ATOM 1162 C GLN A 77 13.612 -2.352 -2.836 1.00 0.00 C ATOM 1163 O GLN A 77 14.556 -3.129 -2.695 1.00 0.00 O ATOM 1164 CB GLN A 77 12.890 -1.858 -5.184 1.00 0.00 C ATOM 1165 CG GLN A 77 12.209 -2.427 -6.418 1.00 0.00 C ATOM 1166 CD GLN A 77 12.792 -3.761 -6.842 1.00 0.00 C ATOM 1167 OE1 GLN A 77 12.328 -4.818 -6.414 1.00 0.00 O ATOM 1168 NE2 GLN A 77 13.813 -3.718 -7.689 1.00 0.00 N ATOM 0 H GLN A 77 10.730 -1.560 -4.041 1.00 0.00 H new ATOM 0 HA GLN A 77 12.502 -3.672 -4.101 1.00 0.00 H new ATOM 0 HB2 GLN A 77 12.611 -0.810 -5.076 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.970 -1.887 -5.330 1.00 0.00 H new ATOM 0 HG2 GLN A 77 11.144 -2.547 -6.218 1.00 0.00 H new ATOM 0 HG3 GLN A 77 12.301 -1.717 -7.240 1.00 0.00 H new ATOM 0 HE21 GLN A 77 14.165 -2.819 -8.018 1.00 0.00 H new ATOM 0 HE22 GLN A 77 14.245 -4.584 -8.011 1.00 0.00 H new ATOM 1177 N ALA A 78 13.442 -1.268 -2.085 1.00 0.00 N ATOM 1178 CA ALA A 78 14.369 -0.922 -1.015 1.00 0.00 C ATOM 1179 C ALA A 78 14.058 -1.717 0.251 1.00 0.00 C ATOM 1180 O ALA A 78 14.950 -2.025 1.038 1.00 0.00 O ATOM 1181 CB ALA A 78 14.315 0.570 -0.731 1.00 0.00 C ATOM 0 H ALA A 78 12.668 -0.613 -2.199 1.00 0.00 H new ATOM 0 HA ALA A 78 15.377 -1.180 -1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 78 15.013 0.813 0.070 1.00 0.00 H new ATOM 0 HB2 ALA A 78 14.589 1.122 -1.630 1.00 0.00 H new ATOM 0 HB3 ALA A 78 13.305 0.847 -0.429 1.00 0.00 H new ATOM 1187 N HIS A 79 12.782 -2.041 0.441 1.00 0.00 N ATOM 1188 CA HIS A 79 12.346 -2.795 1.612 1.00 0.00 C ATOM 1189 C HIS A 79 12.943 -4.200 1.614 1.00 0.00 C ATOM 1190 O HIS A 79 13.173 -4.784 2.670 1.00 0.00 O ATOM 1191 CB HIS A 79 10.815 -2.876 1.652 1.00 0.00 C ATOM 1192 CG HIS A 79 10.274 -3.491 2.907 1.00 0.00 C ATOM 1193 ND1 HIS A 79 9.141 -4.269 2.891 1.00 0.00 N ATOM 1194 CD2 HIS A 79 10.736 -3.409 4.180 1.00 0.00 C ATOM 1195 CE1 HIS A 79 8.941 -4.644 4.142 1.00 0.00 C ATOM 1196 NE2 HIS A 79 9.883 -4.149 4.956 1.00 0.00 N ATOM 0 H HIS A 79 12.031 -1.792 -0.202 1.00 0.00 H new ATOM 0 HA HIS A 79 12.700 -2.272 2.500 1.00 0.00 H new ATOM 0 HB2 HIS A 79 10.405 -1.872 1.544 1.00 0.00 H new ATOM 0 HB3 HIS A 79 10.469 -3.455 0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 79 11.607 -2.866 4.516 1.00 0.00 H new ATOM 0 HE1 HIS A 79 8.123 -5.270 4.467 1.00 0.00 H new ATOM 0 HE2 HIS A 79 9.952 -4.295 5.963 1.00 0.00 H new ATOM 1538 N ASN B 5 9.934 7.247 1.823 1.00 0.00 N ATOM 1539 CA ASN B 5 10.053 8.545 1.168 1.00 0.00 C ATOM 1540 C ASN B 5 8.804 9.392 1.397 1.00 0.00 C ATOM 1541 O ASN B 5 8.860 10.425 2.065 1.00 0.00 O ATOM 1542 CB ASN B 5 10.294 8.362 -0.330 1.00 0.00 C ATOM 1543 CG ASN B 5 11.132 9.478 -0.922 1.00 0.00 C ATOM 1544 OD1 ASN B 5 10.604 10.424 -1.507 1.00 0.00 O ATOM 1545 ND2 ASN B 5 12.447 9.372 -0.774 1.00 0.00 N ATOM 0 HA ASN B 5 10.904 9.067 1.605 1.00 0.00 H new ATOM 0 HB2 ASN B 5 10.792 7.408 -0.501 1.00 0.00 H new ATOM 0 HB3 ASN B 5 9.335 8.318 -0.847 1.00 0.00 H new ATOM 0 HD21 ASN B 5 13.062 10.092 -1.152 1.00 0.00 H new ATOM 0 HD22 ASN B 5 12.842 8.571 -0.282 1.00 0.00 H new ATOM 1552 N LEU B 6 7.682 8.955 0.833 1.00 0.00 N ATOM 1553 CA LEU B 6 6.423 9.677 0.977 1.00 0.00 C ATOM 1554 C LEU B 6 5.965 9.682 2.434 1.00 0.00 C ATOM 1555 O LEU B 6 6.288 10.600 3.189 1.00 0.00 O ATOM 1556 CB LEU B 6 5.347 9.057 0.085 1.00 0.00 C ATOM 1557 CG LEU B 6 5.608 9.171 -1.417 1.00 0.00 C ATOM 1558 CD1 LEU B 6 4.887 8.063 -2.166 1.00 0.00 C ATOM 1559 CD2 LEU B 6 5.177 10.535 -1.932 1.00 0.00 C ATOM 0 H LEU B 6 7.619 8.105 0.273 1.00 0.00 H new ATOM 0 HA LEU B 6 6.584 10.709 0.664 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.247 8.002 0.342 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.392 9.532 0.310 1.00 0.00 H new ATOM 0 HG LEU B 6 6.679 9.063 -1.591 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.083 8.158 -3.234 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.245 7.095 -1.816 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.815 8.140 -1.986 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.371 10.597 -3.003 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.112 10.674 -1.747 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.739 11.313 -1.416 1.00 0.00 H new ATOM 1571 N ASN B 7 5.229 8.646 2.831 1.00 0.00 N ATOM 1572 CA ASN B 7 4.751 8.537 4.204 1.00 0.00 C ATOM 1573 C ASN B 7 5.889 8.147 5.142 1.00 0.00 C ATOM 1574 O ASN B 7 6.548 7.129 4.934 1.00 0.00 O ATOM 1575 CB ASN B 7 3.637 7.498 4.303 1.00 0.00 C ATOM 1576 CG ASN B 7 2.536 7.918 5.255 1.00 0.00 C ATOM 1577 OD1 ASN B 7 2.814 7.842 6.551 1.00 0.00 O flip ATOM 1578 ND2 ASN B 7 1.447 8.308 4.831 1.00 0.00 N flip ATOM 0 H ASN B 7 4.953 7.875 2.224 1.00 0.00 H new ATOM 0 HA ASN B 7 4.362 9.511 4.500 1.00 0.00 H new ATOM 0 HB2 ASN B 7 3.213 7.329 3.313 1.00 0.00 H new ATOM 0 HB3 ASN B 7 4.058 6.549 4.635 1.00 0.00 H new ATOM 0 HD21 ASN B 7 1.276 8.350 3.826 1.00 0.00 H new ATOM 0 HD22 ASN B 7 0.716 8.588 5.485 1.00 0.00 H new ATOM 1585 N PRO B 8 6.128 8.940 6.200 1.00 0.00 N ATOM 1586 CA PRO B 8 7.188 8.653 7.164 1.00 0.00 C ATOM 1587 C PRO B 8 6.779 7.577 8.163 1.00 0.00 C ATOM 1588 O PRO B 8 7.520 7.267 9.096 1.00 0.00 O ATOM 1589 CB PRO B 8 7.385 9.994 7.866 1.00 0.00 C ATOM 1590 CG PRO B 8 6.041 10.636 7.822 1.00 0.00 C ATOM 1591 CD PRO B 8 5.394 10.177 6.540 1.00 0.00 C ATOM 0 HA PRO B 8 8.090 8.268 6.689 1.00 0.00 H new ATOM 0 HB2 PRO B 8 7.727 9.859 8.892 1.00 0.00 H new ATOM 0 HB3 PRO B 8 8.133 10.603 7.358 1.00 0.00 H new ATOM 0 HG2 PRO B 8 5.443 10.345 8.685 1.00 0.00 H new ATOM 0 HG3 PRO B 8 6.128 11.722 7.846 1.00 0.00 H new ATOM 0 HD2 PRO B 8 4.329 9.987 6.675 1.00 0.00 H new ATOM 0 HD3 PRO B 8 5.487 10.926 5.754 1.00 0.00 H new ATOM 1599 N ASN B 9 5.588 7.021 7.964 1.00 0.00 N ATOM 1600 CA ASN B 9 5.073 5.977 8.842 1.00 0.00 C ATOM 1601 C ASN B 9 4.725 4.722 8.049 1.00 0.00 C ATOM 1602 O ASN B 9 3.657 4.140 8.226 1.00 0.00 O ATOM 1603 CB ASN B 9 3.841 6.477 9.597 1.00 0.00 C ATOM 1604 CG ASN B 9 4.102 7.778 10.330 1.00 0.00 C ATOM 1605 OD1 ASN B 9 3.740 8.893 9.706 1.00 0.00 O flip ATOM 1606 ND2 ASN B 9 4.626 7.782 11.444 1.00 0.00 N flip ATOM 0 H ASN B 9 4.961 7.277 7.201 1.00 0.00 H new ATOM 0 HA ASN B 9 5.852 5.725 9.561 1.00 0.00 H new ATOM 0 HB2 ASN B 9 3.020 6.617 8.894 1.00 0.00 H new ATOM 0 HB3 ASN B 9 3.523 5.718 10.312 1.00 0.00 H new ATOM 0 HD21 ASN B 9 4.889 6.902 11.887 1.00 0.00 H new ATOM 0 HD22 ASN B 9 4.798 8.666 11.924 1.00 0.00 H new ATOM 1613 N ALA B 10 5.615 4.338 7.142 1.00 0.00 N ATOM 1614 CA ALA B 10 5.411 3.149 6.321 1.00 0.00 C ATOM 1615 C ALA B 10 5.295 1.889 7.179 1.00 0.00 C ATOM 1616 O ALA B 10 6.305 1.309 7.581 1.00 0.00 O ATOM 1617 CB ALA B 10 6.543 3.005 5.317 1.00 0.00 C ATOM 0 H ALA B 10 6.487 4.833 6.956 1.00 0.00 H new ATOM 0 HA ALA B 10 4.471 3.270 5.783 1.00 0.00 H new ATOM 0 HB1 ALA B 10 6.380 2.114 4.710 1.00 0.00 H new ATOM 0 HB2 ALA B 10 6.571 3.883 4.672 1.00 0.00 H new ATOM 0 HB3 ALA B 10 7.491 2.914 5.848 1.00 0.00 H new ATOM 1623 N LYS B 11 4.063 1.460 7.441 1.00 0.00 N ATOM 1624 CA LYS B 11 3.823 0.252 8.230 1.00 0.00 C ATOM 1625 C LYS B 11 3.000 -0.755 7.434 1.00 0.00 C ATOM 1626 O LYS B 11 2.646 -0.505 6.285 1.00 0.00 O ATOM 1627 CB LYS B 11 3.099 0.589 9.535 1.00 0.00 C ATOM 1628 CG LYS B 11 3.406 1.978 10.068 1.00 0.00 C ATOM 1629 CD LYS B 11 4.043 1.921 11.446 1.00 0.00 C ATOM 1630 CE LYS B 11 3.019 2.154 12.546 1.00 0.00 C ATOM 1631 NZ LYS B 11 2.355 3.480 12.414 1.00 0.00 N ATOM 0 H LYS B 11 3.216 1.929 7.120 1.00 0.00 H new ATOM 0 HA LYS B 11 4.791 -0.188 8.468 1.00 0.00 H new ATOM 0 HB2 LYS B 11 2.024 0.501 9.376 1.00 0.00 H new ATOM 0 HB3 LYS B 11 3.371 -0.148 10.291 1.00 0.00 H new ATOM 0 HG2 LYS B 11 4.075 2.493 9.379 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.486 2.561 10.116 1.00 0.00 H new ATOM 0 HD2 LYS B 11 4.517 0.950 11.589 1.00 0.00 H new ATOM 0 HD3 LYS B 11 4.830 2.672 11.515 1.00 0.00 H new ATOM 0 HE2 LYS B 11 2.266 1.366 12.514 1.00 0.00 H new ATOM 0 HE3 LYS B 11 3.508 2.088 13.518 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 1.949 3.758 13.330 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 3.054 4.190 12.115 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.598 3.420 11.704 1.00 0.00 H new ATOM 1645 N GLU B 12 2.705 -1.897 8.049 1.00 0.00 N ATOM 1646 CA GLU B 12 1.906 -2.930 7.398 1.00 0.00 C ATOM 1647 C GLU B 12 0.464 -2.466 7.216 1.00 0.00 C ATOM 1648 O GLU B 12 0.072 -1.416 7.728 1.00 0.00 O ATOM 1649 CB GLU B 12 1.941 -4.223 8.216 1.00 0.00 C ATOM 1650 CG GLU B 12 2.195 -5.466 7.379 1.00 0.00 C ATOM 1651 CD GLU B 12 2.875 -6.570 8.165 1.00 0.00 C ATOM 1652 OE1 GLU B 12 2.353 -6.945 9.235 1.00 0.00 O ATOM 1653 OE2 GLU B 12 3.930 -7.059 7.709 1.00 0.00 O ATOM 0 H GLU B 12 3.007 -2.130 8.995 1.00 0.00 H new ATOM 0 HA GLU B 12 2.334 -3.121 6.414 1.00 0.00 H new ATOM 0 HB2 GLU B 12 2.718 -4.142 8.976 1.00 0.00 H new ATOM 0 HB3 GLU B 12 0.993 -4.336 8.741 1.00 0.00 H new ATOM 0 HG2 GLU B 12 1.247 -5.835 6.987 1.00 0.00 H new ATOM 0 HG3 GLU B 12 2.814 -5.202 6.521 1.00 0.00 H new ATOM 1660 N PHE B 13 -0.326 -3.256 6.492 1.00 0.00 N ATOM 1661 CA PHE B 13 -1.729 -2.923 6.257 1.00 0.00 C ATOM 1662 C PHE B 13 -2.640 -3.725 7.177 1.00 0.00 C ATOM 1663 O PHE B 13 -2.838 -4.925 6.984 1.00 0.00 O ATOM 1664 CB PHE B 13 -2.104 -3.179 4.790 1.00 0.00 C ATOM 1665 CG PHE B 13 -3.471 -2.677 4.388 1.00 0.00 C ATOM 1666 CD1 PHE B 13 -4.260 -1.939 5.264 1.00 0.00 C ATOM 1667 CD2 PHE B 13 -3.961 -2.939 3.117 1.00 0.00 C ATOM 1668 CE1 PHE B 13 -5.508 -1.486 4.881 1.00 0.00 C ATOM 1669 CE2 PHE B 13 -5.208 -2.484 2.730 1.00 0.00 C ATOM 1670 CZ PHE B 13 -5.982 -1.760 3.614 1.00 0.00 C ATOM 0 H PHE B 13 -0.020 -4.128 6.060 1.00 0.00 H new ATOM 0 HA PHE B 13 -1.865 -1.864 6.476 1.00 0.00 H new ATOM 0 HB2 PHE B 13 -1.357 -2.708 4.151 1.00 0.00 H new ATOM 0 HB3 PHE B 13 -2.056 -4.251 4.599 1.00 0.00 H new ATOM 0 HD1 PHE B 13 -3.893 -1.717 6.255 1.00 0.00 H new ATOM 0 HD2 PHE B 13 -3.361 -3.506 2.421 1.00 0.00 H new ATOM 0 HE1 PHE B 13 -6.112 -0.918 5.573 1.00 0.00 H new ATOM 0 HE2 PHE B 13 -5.576 -2.695 1.737 1.00 0.00 H new ATOM 0 HZ PHE B 13 -6.958 -1.408 3.315 1.00 0.00 H new ATOM 1733 N LYS B 18 -9.462 2.686 9.883 1.00 0.00 N ATOM 1734 CA LYS B 18 -9.013 3.649 8.884 1.00 0.00 C ATOM 1735 C LYS B 18 -7.572 4.069 9.147 1.00 0.00 C ATOM 1736 O LYS B 18 -7.307 4.926 9.990 1.00 0.00 O ATOM 1737 CB LYS B 18 -9.920 4.881 8.886 1.00 0.00 C ATOM 1738 CG LYS B 18 -11.381 4.561 8.618 1.00 0.00 C ATOM 1739 CD LYS B 18 -12.100 5.739 7.978 1.00 0.00 C ATOM 1740 CE LYS B 18 -13.464 5.970 8.609 1.00 0.00 C ATOM 1741 NZ LYS B 18 -14.431 6.557 7.640 1.00 0.00 N ATOM 0 HA LYS B 18 -9.064 3.170 7.906 1.00 0.00 H new ATOM 0 HB2 LYS B 18 -9.837 5.381 9.851 1.00 0.00 H new ATOM 0 HB3 LYS B 18 -9.566 5.584 8.131 1.00 0.00 H new ATOM 0 HG2 LYS B 18 -11.450 3.692 7.964 1.00 0.00 H new ATOM 0 HG3 LYS B 18 -11.874 4.296 9.553 1.00 0.00 H new ATOM 0 HD2 LYS B 18 -11.493 6.638 8.083 1.00 0.00 H new ATOM 0 HD3 LYS B 18 -12.218 5.557 6.910 1.00 0.00 H new ATOM 0 HE2 LYS B 18 -13.855 5.025 8.985 1.00 0.00 H new ATOM 0 HE3 LYS B 18 -13.360 6.635 9.466 1.00 0.00 H new ATOM 0 HZ1 LYS B 18 -15.349 6.699 8.108 1.00 0.00 H new ATOM 0 HZ2 LYS B 18 -14.070 7.471 7.300 1.00 0.00 H new ATOM 0 HZ3 LYS B 18 -14.550 5.911 6.834 1.00 0.00 H new ATOM 1755 N TYR B 19 -6.643 3.458 8.418 1.00 0.00 N ATOM 1756 CA TYR B 19 -5.228 3.770 8.571 1.00 0.00 C ATOM 1757 C TYR B 19 -4.902 5.129 7.963 1.00 0.00 C ATOM 1758 O TYR B 19 -5.080 5.343 6.765 1.00 0.00 O ATOM 1759 CB TYR B 19 -4.374 2.684 7.910 1.00 0.00 C ATOM 1760 CG TYR B 19 -3.284 2.131 8.805 1.00 0.00 C ATOM 1761 CD1 TYR B 19 -3.519 1.883 10.153 1.00 0.00 C ATOM 1762 CD2 TYR B 19 -2.022 1.848 8.297 1.00 0.00 C ATOM 1763 CE1 TYR B 19 -2.524 1.378 10.969 1.00 0.00 C ATOM 1764 CE2 TYR B 19 -1.024 1.339 9.107 1.00 0.00 C ATOM 1765 CZ TYR B 19 -1.280 1.106 10.442 1.00 0.00 C ATOM 1766 OH TYR B 19 -0.288 0.601 11.252 1.00 0.00 O ATOM 0 H TYR B 19 -6.845 2.745 7.717 1.00 0.00 H new ATOM 0 HA TYR B 19 -5.001 3.806 9.636 1.00 0.00 H new ATOM 0 HB2 TYR B 19 -5.023 1.866 7.596 1.00 0.00 H new ATOM 0 HB3 TYR B 19 -3.918 3.093 7.008 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -4.494 2.088 10.569 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -1.817 2.029 7.252 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.721 1.197 12.015 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -0.048 1.125 8.696 1.00 0.00 H new ATOM 0 HH TYR B 19 0.313 0.038 10.721 1.00 0.00 H new