USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 513 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 8 LYS NZ :NH3+ -120:sc= 0.216 (180deg=-0.0815) USER MOD Set 1.2: A 41 GLN : amide:sc=-0.00406 K(o=0.21,f=-1.3) USER MOD Set 2.1: A 24 LYS NZ :NH3+ -179:sc= 0.148 (180deg=0.143) USER MOD Set 2.2: A 64 MET CE :methyl 168:sc=-0.000739 (180deg=-0.079) USER MOD Set 3.1: A 7 MET CE :methyl -153:sc= -0.494 (180deg=-0.948) USER MOD Set 3.2: A 47 TYR OH : rot 49:sc= 1.23 USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.0161 (180deg=-0.195) USER MOD Single : A 18 THR OG1 : rot -31:sc= 0.125 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 120:sc= 0.197 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0.1) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.579 K(o=-0.58,f=-0.0057) USER MOD Single : A 50 HIS : no HE2:sc= 1.09 K(o=1.1,f=-3.3!) USER MOD Single : A 53 SER OG : rot 79:sc= 1.27 USER MOD Single : A 57 MET CE :methyl 166:sc= -1.43 (180deg=-2.9!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 1.26 (180deg=1.26) USER MOD Single : A 59 LYS NZ :NH3+ 156:sc= 1.28 (180deg=1.1) USER MOD Single : A 60 GLN : amide:sc= -0.135 K(o=-0.13,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 3 -4.534 7.168 8.423 1.00 0.00 N ATOM 26 CA VAL A 3 -3.141 7.589 8.404 1.00 0.00 C ATOM 27 C VAL A 3 -2.586 7.364 7.005 1.00 0.00 C ATOM 28 O VAL A 3 -2.654 6.244 6.499 1.00 0.00 O ATOM 29 CB VAL A 3 -2.329 6.753 9.405 1.00 0.00 C ATOM 30 CG1 VAL A 3 -0.837 7.100 9.319 1.00 0.00 C ATOM 31 CG2 VAL A 3 -2.824 6.955 10.837 1.00 0.00 C ATOM 0 HA VAL A 3 -3.072 8.642 8.677 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.468 5.705 9.139 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.281 6.496 10.036 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.473 6.894 8.312 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.695 8.156 9.547 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.227 6.348 11.517 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.729 8.006 11.110 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.870 6.655 10.906 1.00 0.00 H new ATOM 41 N VAL A 4 -2.008 8.410 6.408 1.00 0.00 N ATOM 42 CA VAL A 4 -1.305 8.353 5.148 1.00 0.00 C ATOM 43 C VAL A 4 0.086 7.776 5.424 1.00 0.00 C ATOM 44 O VAL A 4 0.837 8.346 6.213 1.00 0.00 O ATOM 45 CB VAL A 4 -1.226 9.783 4.590 1.00 0.00 C ATOM 46 CG1 VAL A 4 -0.464 9.777 3.272 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.618 10.383 4.348 1.00 0.00 C ATOM 0 H VAL A 4 -2.024 9.346 6.812 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.808 7.723 4.415 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.712 10.394 5.332 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.410 10.792 2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.544 9.397 3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.980 9.138 2.556 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.515 11.394 3.954 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.160 9.767 3.630 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.169 10.415 5.288 1.00 0.00 H new ATOM 57 N LEU A 5 0.427 6.650 4.795 1.00 0.00 N ATOM 58 CA LEU A 5 1.682 5.943 4.992 1.00 0.00 C ATOM 59 C LEU A 5 2.391 5.785 3.640 1.00 0.00 C ATOM 60 O LEU A 5 1.740 5.849 2.596 1.00 0.00 O ATOM 61 CB LEU A 5 1.390 4.680 5.808 1.00 0.00 C ATOM 62 CG LEU A 5 1.286 3.326 5.104 1.00 0.00 C ATOM 63 CD1 LEU A 5 0.182 3.309 4.060 1.00 0.00 C ATOM 64 CD2 LEU A 5 2.636 2.912 4.530 1.00 0.00 C ATOM 0 H LEU A 5 -0.184 6.196 4.116 1.00 0.00 H new ATOM 0 HA LEU A 5 2.413 6.488 5.589 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.170 4.594 6.564 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.451 4.844 6.336 1.00 0.00 H new ATOM 0 HG LEU A 5 1.005 2.582 5.849 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.145 2.328 3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.775 3.517 4.539 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.383 4.069 3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.540 1.946 4.034 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.969 3.659 3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.366 2.834 5.336 1.00 0.00 H new ATOM 76 N LYS A 6 3.722 5.621 3.636 1.00 0.00 N ATOM 77 CA LYS A 6 4.503 5.412 2.419 1.00 0.00 C ATOM 78 C LYS A 6 4.872 3.924 2.278 1.00 0.00 C ATOM 79 O LYS A 6 5.490 3.348 3.177 1.00 0.00 O ATOM 80 CB LYS A 6 5.753 6.305 2.442 1.00 0.00 C ATOM 81 CG LYS A 6 6.264 6.588 1.020 1.00 0.00 C ATOM 82 CD LYS A 6 5.660 7.868 0.409 1.00 0.00 C ATOM 83 CE LYS A 6 6.721 8.943 0.117 1.00 0.00 C ATOM 84 NZ LYS A 6 7.504 9.317 1.311 1.00 0.00 N ATOM 0 H LYS A 6 4.286 5.631 4.486 1.00 0.00 H new ATOM 0 HA LYS A 6 3.907 5.690 1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.521 7.246 2.941 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.538 5.821 3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.350 6.679 1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.028 5.739 0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.141 7.615 -0.515 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.914 8.275 1.092 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.398 8.578 -0.655 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.231 9.831 -0.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.962 10.237 1.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.872 9.383 2.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.231 8.595 1.490 1.00 0.00 H new ATOM 98 N MET A 7 4.490 3.307 1.158 1.00 0.00 N ATOM 99 CA MET A 7 4.855 1.942 0.796 1.00 0.00 C ATOM 100 C MET A 7 5.906 1.984 -0.313 1.00 0.00 C ATOM 101 O MET A 7 5.990 2.959 -1.058 1.00 0.00 O ATOM 102 CB MET A 7 3.623 1.185 0.283 1.00 0.00 C ATOM 103 CG MET A 7 2.595 0.787 1.341 1.00 0.00 C ATOM 104 SD MET A 7 3.141 -0.380 2.601 1.00 0.00 S ATOM 105 CE MET A 7 1.577 -0.632 3.469 1.00 0.00 C ATOM 0 H MET A 7 3.901 3.760 0.459 1.00 0.00 H new ATOM 0 HA MET A 7 5.251 1.433 1.675 1.00 0.00 H new ATOM 0 HB2 MET A 7 3.126 1.804 -0.464 1.00 0.00 H new ATOM 0 HB3 MET A 7 3.961 0.282 -0.225 1.00 0.00 H new ATOM 0 HG2 MET A 7 2.254 1.693 1.841 1.00 0.00 H new ATOM 0 HG3 MET A 7 1.731 0.359 0.832 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.776 -0.907 4.505 1.00 0.00 H new ATOM 0 HE2 MET A 7 0.994 0.289 3.444 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.016 -1.430 2.983 1.00 0.00 H new ATOM 115 N LYS A 8 6.666 0.894 -0.434 1.00 0.00 N ATOM 116 CA LYS A 8 7.557 0.604 -1.544 1.00 0.00 C ATOM 117 C LYS A 8 6.926 -0.554 -2.311 1.00 0.00 C ATOM 118 O LYS A 8 6.602 -1.576 -1.705 1.00 0.00 O ATOM 119 CB LYS A 8 8.937 0.203 -0.999 1.00 0.00 C ATOM 120 CG LYS A 8 10.040 1.183 -1.405 1.00 0.00 C ATOM 121 CD LYS A 8 10.316 1.182 -2.923 1.00 0.00 C ATOM 122 CE LYS A 8 11.826 1.304 -3.203 1.00 0.00 C ATOM 123 NZ LYS A 8 12.162 1.316 -4.646 1.00 0.00 N ATOM 0 H LYS A 8 6.673 0.160 0.274 1.00 0.00 H new ATOM 0 HA LYS A 8 7.693 1.469 -2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.891 0.145 0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.191 -0.793 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.758 2.189 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.958 0.930 -0.874 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.932 0.263 -3.367 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.786 2.010 -3.394 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.200 2.219 -2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.344 0.473 -2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.786 0.513 -4.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.289 1.238 -5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.646 2.205 -4.882 1.00 0.00 H new ATOM 137 N VAL A 9 6.746 -0.391 -3.622 1.00 0.00 N ATOM 138 CA VAL A 9 6.145 -1.396 -4.487 1.00 0.00 C ATOM 139 C VAL A 9 7.233 -1.828 -5.467 1.00 0.00 C ATOM 140 O VAL A 9 7.254 -1.425 -6.627 1.00 0.00 O ATOM 141 CB VAL A 9 4.869 -0.821 -5.133 1.00 0.00 C ATOM 142 CG1 VAL A 9 4.180 -1.844 -6.042 1.00 0.00 C ATOM 143 CG2 VAL A 9 3.879 -0.426 -4.028 1.00 0.00 C ATOM 0 H VAL A 9 7.019 0.458 -4.117 1.00 0.00 H new ATOM 0 HA VAL A 9 5.806 -2.285 -3.955 1.00 0.00 H new ATOM 0 HB VAL A 9 5.162 0.041 -5.733 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.285 -1.399 -6.478 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.862 -2.141 -6.839 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.902 -2.721 -5.457 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.974 -0.018 -4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.625 -1.305 -3.436 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.334 0.326 -3.384 1.00 0.00 H new ATOM 153 N GLU A 10 8.187 -2.602 -4.944 1.00 0.00 N ATOM 154 CA GLU A 10 9.359 -3.026 -5.688 1.00 0.00 C ATOM 155 C GLU A 10 9.024 -4.121 -6.698 1.00 0.00 C ATOM 156 O GLU A 10 7.929 -4.686 -6.700 1.00 0.00 O ATOM 157 CB GLU A 10 10.467 -3.487 -4.719 1.00 0.00 C ATOM 158 CG GLU A 10 11.558 -2.428 -4.560 1.00 0.00 C ATOM 159 CD GLU A 10 12.157 -2.028 -5.900 1.00 0.00 C ATOM 160 OE1 GLU A 10 12.117 -2.863 -6.832 1.00 0.00 O ATOM 161 OE2 GLU A 10 12.571 -0.848 -5.963 1.00 0.00 O ATOM 0 H GLU A 10 8.161 -2.950 -3.986 1.00 0.00 H new ATOM 0 HA GLU A 10 9.724 -2.170 -6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.030 -3.708 -3.745 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.910 -4.413 -5.087 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.141 -1.548 -4.071 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.345 -2.811 -3.910 1.00 0.00 H new ATOM 168 N GLY A 11 9.982 -4.430 -7.573 1.00 0.00 N ATOM 169 CA GLY A 11 9.883 -5.555 -8.496 1.00 0.00 C ATOM 170 C GLY A 11 8.984 -5.281 -9.708 1.00 0.00 C ATOM 171 O GLY A 11 9.335 -5.692 -10.816 1.00 0.00 O ATOM 0 H GLY A 11 10.851 -3.903 -7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.882 -5.815 -8.847 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.499 -6.422 -7.958 1.00 0.00 H new ATOM 256 N THR A 18 0.044 -1.217 -11.474 1.00 0.00 N ATOM 257 CA THR A 18 -0.242 -0.243 -10.438 1.00 0.00 C ATOM 258 C THR A 18 -1.752 -0.164 -10.262 1.00 0.00 C ATOM 259 O THR A 18 -2.272 -0.661 -9.274 1.00 0.00 O ATOM 260 CB THR A 18 0.342 1.115 -10.857 1.00 0.00 C ATOM 261 OG1 THR A 18 -0.101 1.438 -12.166 1.00 0.00 O ATOM 262 CG2 THR A 18 1.867 1.048 -10.894 1.00 0.00 C ATOM 0 HA THR A 18 0.210 -0.531 -9.489 1.00 0.00 H new ATOM 0 HB THR A 18 0.014 1.864 -10.136 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.223 0.614 -12.683 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.267 2.017 -11.192 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.244 0.789 -9.905 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.181 0.290 -11.612 1.00 0.00 H new ATOM 270 N SER A 19 -2.466 0.387 -11.245 1.00 0.00 N ATOM 271 CA SER A 19 -3.894 0.666 -11.127 1.00 0.00 C ATOM 272 C SER A 19 -4.698 -0.552 -10.699 1.00 0.00 C ATOM 273 O SER A 19 -5.571 -0.464 -9.837 1.00 0.00 O ATOM 274 CB SER A 19 -4.411 1.355 -12.394 1.00 0.00 C ATOM 275 OG SER A 19 -5.780 1.687 -12.271 1.00 0.00 O ATOM 0 H SER A 19 -2.068 0.652 -12.146 1.00 0.00 H new ATOM 0 HA SER A 19 -4.040 1.373 -10.310 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.830 2.258 -12.583 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.269 0.699 -13.252 1.00 0.00 H new ATOM 0 HG SER A 19 -6.085 2.127 -13.092 1.00 0.00 H new ATOM 281 N THR A 20 -4.328 -1.709 -11.232 1.00 0.00 N ATOM 282 CA THR A 20 -4.766 -2.987 -10.727 1.00 0.00 C ATOM 283 C THR A 20 -4.668 -3.081 -9.199 1.00 0.00 C ATOM 284 O THR A 20 -5.669 -3.297 -8.515 1.00 0.00 O ATOM 285 CB THR A 20 -3.906 -4.044 -11.423 1.00 0.00 C ATOM 286 OG1 THR A 20 -4.109 -3.946 -12.817 1.00 0.00 O ATOM 287 CG2 THR A 20 -4.283 -5.425 -10.915 1.00 0.00 C ATOM 0 H THR A 20 -3.707 -1.778 -12.038 1.00 0.00 H new ATOM 0 HA THR A 20 -5.823 -3.139 -10.944 1.00 0.00 H new ATOM 0 HB THR A 20 -2.851 -3.879 -11.204 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.562 -4.617 -13.275 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.669 -6.176 -11.412 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.116 -5.475 -9.839 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.335 -5.617 -11.129 1.00 0.00 H new ATOM 295 N ILE A 21 -3.451 -2.952 -8.668 1.00 0.00 N ATOM 296 CA ILE A 21 -3.173 -2.982 -7.248 1.00 0.00 C ATOM 297 C ILE A 21 -3.999 -1.898 -6.557 1.00 0.00 C ATOM 298 O ILE A 21 -4.673 -2.200 -5.584 1.00 0.00 O ATOM 299 CB ILE A 21 -1.647 -2.859 -7.031 1.00 0.00 C ATOM 300 CG1 ILE A 21 -0.938 -4.200 -7.288 1.00 0.00 C ATOM 301 CG2 ILE A 21 -1.241 -2.363 -5.644 1.00 0.00 C ATOM 302 CD1 ILE A 21 -0.565 -4.380 -8.756 1.00 0.00 C ATOM 0 H ILE A 21 -2.615 -2.821 -9.237 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.470 -3.928 -6.794 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.334 -2.105 -7.753 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.038 -4.257 -6.676 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.587 -5.018 -6.976 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.154 -2.307 -5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.665 -1.374 -5.473 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.613 -3.054 -4.887 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.067 -5.340 -8.890 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.467 -4.351 -9.367 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.106 -3.578 -9.062 1.00 0.00 H new ATOM 314 N GLU A 22 -3.983 -0.663 -7.060 1.00 0.00 N ATOM 315 CA GLU A 22 -4.661 0.473 -6.451 1.00 0.00 C ATOM 316 C GLU A 22 -6.152 0.150 -6.288 1.00 0.00 C ATOM 317 O GLU A 22 -6.666 -0.005 -5.182 1.00 0.00 O ATOM 318 CB GLU A 22 -4.400 1.737 -7.295 1.00 0.00 C ATOM 319 CG GLU A 22 -2.897 2.062 -7.360 1.00 0.00 C ATOM 320 CD GLU A 22 -2.538 3.168 -8.342 1.00 0.00 C ATOM 321 OE1 GLU A 22 -2.316 2.838 -9.525 1.00 0.00 O ATOM 322 OE2 GLU A 22 -2.415 4.317 -7.869 1.00 0.00 O ATOM 0 H GLU A 22 -3.488 -0.424 -7.919 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.270 0.671 -5.453 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.787 1.591 -8.303 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.939 2.582 -6.866 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.556 2.350 -6.366 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.353 1.158 -7.634 1.00 0.00 H new ATOM 329 N GLY A 23 -6.840 0.001 -7.412 1.00 0.00 N ATOM 330 CA GLY A 23 -8.241 -0.383 -7.493 1.00 0.00 C ATOM 331 C GLY A 23 -8.572 -1.581 -6.601 1.00 0.00 C ATOM 332 O GLY A 23 -9.502 -1.510 -5.800 1.00 0.00 O ATOM 0 H GLY A 23 -6.419 0.151 -8.329 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.864 0.464 -7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.489 -0.624 -8.527 1.00 0.00 H new ATOM 336 N LYS A 24 -7.825 -2.683 -6.732 1.00 0.00 N ATOM 337 CA LYS A 24 -8.067 -3.885 -5.941 1.00 0.00 C ATOM 338 C LYS A 24 -7.973 -3.564 -4.449 1.00 0.00 C ATOM 339 O LYS A 24 -8.900 -3.827 -3.685 1.00 0.00 O ATOM 340 CB LYS A 24 -7.074 -4.983 -6.355 1.00 0.00 C ATOM 341 CG LYS A 24 -7.320 -6.313 -5.629 1.00 0.00 C ATOM 342 CD LYS A 24 -6.383 -7.390 -6.196 1.00 0.00 C ATOM 343 CE LYS A 24 -6.625 -8.746 -5.516 1.00 0.00 C ATOM 344 NZ LYS A 24 -5.784 -9.818 -6.095 1.00 0.00 N ATOM 0 H LYS A 24 -7.044 -2.763 -7.384 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.075 -4.254 -6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.145 -5.143 -7.431 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.059 -4.644 -6.149 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.147 -6.193 -4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.359 -6.619 -5.752 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.541 -7.485 -7.270 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.346 -7.087 -6.052 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.417 -8.659 -4.450 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.676 -9.018 -5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.992 -10.718 -5.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.988 -9.909 -7.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.780 -9.581 -5.964 1.00 0.00 H new ATOM 358 N ILE A 25 -6.846 -2.998 -4.028 1.00 0.00 N ATOM 359 CA ILE A 25 -6.579 -2.668 -2.645 1.00 0.00 C ATOM 360 C ILE A 25 -7.609 -1.670 -2.115 1.00 0.00 C ATOM 361 O ILE A 25 -7.962 -1.724 -0.941 1.00 0.00 O ATOM 362 CB ILE A 25 -5.129 -2.183 -2.536 1.00 0.00 C ATOM 363 CG1 ILE A 25 -4.094 -3.288 -2.786 1.00 0.00 C ATOM 364 CG2 ILE A 25 -4.855 -1.389 -1.267 1.00 0.00 C ATOM 365 CD1 ILE A 25 -4.134 -4.361 -1.714 1.00 0.00 C ATOM 0 H ILE A 25 -6.081 -2.754 -4.657 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.683 -3.546 -2.007 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.004 -1.478 -3.358 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.277 -3.742 -3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -3.097 -2.849 -2.822 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.811 -1.076 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -5.498 -0.509 -1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.059 -2.012 -0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.385 -5.122 -1.933 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.924 -3.913 -0.743 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.122 -4.820 -1.695 1.00 0.00 H new ATOM 377 N GLY A 26 -8.147 -0.812 -2.981 1.00 0.00 N ATOM 378 CA GLY A 26 -9.254 0.074 -2.663 1.00 0.00 C ATOM 379 C GLY A 26 -10.475 -0.639 -2.068 1.00 0.00 C ATOM 380 O GLY A 26 -11.305 0.022 -1.451 1.00 0.00 O ATOM 0 H GLY A 26 -7.815 -0.715 -3.941 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.909 0.831 -1.958 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.558 0.598 -3.569 1.00 0.00 H new ATOM 384 N LYS A 27 -10.624 -1.961 -2.240 1.00 0.00 N ATOM 385 CA LYS A 27 -11.721 -2.706 -1.659 1.00 0.00 C ATOM 386 C LYS A 27 -11.354 -3.242 -0.273 1.00 0.00 C ATOM 387 O LYS A 27 -12.237 -3.713 0.442 1.00 0.00 O ATOM 388 CB LYS A 27 -12.096 -3.834 -2.619 1.00 0.00 C ATOM 389 CG LYS A 27 -12.932 -3.306 -3.796 1.00 0.00 C ATOM 390 CD LYS A 27 -14.331 -3.941 -3.776 1.00 0.00 C ATOM 391 CE LYS A 27 -15.226 -3.344 -4.871 1.00 0.00 C ATOM 392 NZ LYS A 27 -16.389 -4.209 -5.167 1.00 0.00 N ATOM 0 H LYS A 27 -9.981 -2.532 -2.788 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.580 -2.050 -1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.191 -4.310 -2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.659 -4.599 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.016 -2.221 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.434 -3.535 -4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -14.247 -5.018 -3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.791 -3.784 -2.800 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -15.576 -2.360 -4.557 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -14.641 -3.200 -5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -16.968 -3.770 -5.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -16.056 -5.140 -5.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -16.962 -4.326 -4.307 1.00 0.00 H new ATOM 406 N LEU A 28 -10.073 -3.226 0.111 1.00 0.00 N ATOM 407 CA LEU A 28 -9.647 -3.838 1.342 1.00 0.00 C ATOM 408 C LEU A 28 -10.199 -3.086 2.546 1.00 0.00 C ATOM 409 O LEU A 28 -10.108 -1.863 2.661 1.00 0.00 O ATOM 410 CB LEU A 28 -8.125 -3.879 1.439 1.00 0.00 C ATOM 411 CG LEU A 28 -7.363 -4.786 0.461 1.00 0.00 C ATOM 412 CD1 LEU A 28 -6.727 -5.912 1.262 1.00 0.00 C ATOM 413 CD2 LEU A 28 -8.209 -5.443 -0.626 1.00 0.00 C ATOM 0 H LEU A 28 -9.323 -2.791 -0.425 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.034 -4.857 1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.755 -2.862 1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.863 -4.186 2.452 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.652 -4.134 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.179 -6.572 0.590 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.041 -5.493 1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.505 -6.479 1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.572 -6.060 -1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.975 -6.066 -0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.685 -4.672 -1.232 1.00 0.00 H new ATOM 425 N GLN A 29 -10.718 -3.874 3.479 1.00 0.00 N ATOM 426 CA GLN A 29 -11.234 -3.402 4.748 1.00 0.00 C ATOM 427 C GLN A 29 -10.159 -2.598 5.488 1.00 0.00 C ATOM 428 O GLN A 29 -9.149 -3.150 5.918 1.00 0.00 O ATOM 429 CB GLN A 29 -11.802 -4.590 5.533 1.00 0.00 C ATOM 430 CG GLN A 29 -10.712 -5.596 5.917 1.00 0.00 C ATOM 431 CD GLN A 29 -11.213 -7.036 5.985 1.00 0.00 C ATOM 432 OE1 GLN A 29 -12.400 -7.291 6.156 1.00 0.00 O ATOM 433 NE2 GLN A 29 -10.309 -7.997 5.819 1.00 0.00 N ATOM 0 H GLN A 29 -10.791 -4.885 3.366 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.062 -2.708 4.605 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.295 -4.227 6.435 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.563 -5.090 4.934 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.900 -5.535 5.192 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.296 -5.318 6.885 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.328 -7.756 5.679 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.597 -8.976 5.832 1.00 0.00 H new ATOM 442 N GLY A 30 -10.363 -1.284 5.609 1.00 0.00 N ATOM 443 CA GLY A 30 -9.474 -0.393 6.339 1.00 0.00 C ATOM 444 C GLY A 30 -8.866 0.672 5.447 1.00 0.00 C ATOM 445 O GLY A 30 -8.486 1.728 5.950 1.00 0.00 O ATOM 0 H GLY A 30 -11.164 -0.807 5.194 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.027 0.086 7.147 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.677 -0.976 6.800 1.00 0.00 H new ATOM 449 N VAL A 31 -8.751 0.412 4.143 1.00 0.00 N ATOM 450 CA VAL A 31 -8.145 1.355 3.238 1.00 0.00 C ATOM 451 C VAL A 31 -9.176 2.416 2.860 1.00 0.00 C ATOM 452 O VAL A 31 -10.325 2.095 2.564 1.00 0.00 O ATOM 453 CB VAL A 31 -7.618 0.568 2.027 1.00 0.00 C ATOM 454 CG1 VAL A 31 -7.424 1.450 0.798 1.00 0.00 C ATOM 455 CG2 VAL A 31 -6.295 -0.116 2.385 1.00 0.00 C ATOM 0 H VAL A 31 -9.074 -0.449 3.702 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.305 1.881 3.692 1.00 0.00 H new ATOM 0 HB VAL A 31 -8.371 -0.180 1.777 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.051 0.845 -0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.377 1.898 0.518 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.705 2.237 1.025 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.928 -0.672 1.522 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.561 0.638 2.670 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.453 -0.802 3.217 1.00 0.00 H new ATOM 465 N GLN A 32 -8.743 3.676 2.862 1.00 0.00 N ATOM 466 CA GLN A 32 -9.517 4.819 2.411 1.00 0.00 C ATOM 467 C GLN A 32 -9.070 5.240 1.009 1.00 0.00 C ATOM 468 O GLN A 32 -9.914 5.528 0.164 1.00 0.00 O ATOM 469 CB GLN A 32 -9.432 5.942 3.444 1.00 0.00 C ATOM 470 CG GLN A 32 -10.612 5.908 4.422 1.00 0.00 C ATOM 471 CD GLN A 32 -11.818 6.661 3.869 1.00 0.00 C ATOM 472 OE1 GLN A 32 -12.599 6.115 3.096 1.00 0.00 O ATOM 473 NE2 GLN A 32 -11.988 7.920 4.257 1.00 0.00 N ATOM 0 H GLN A 32 -7.812 3.932 3.190 1.00 0.00 H new ATOM 0 HA GLN A 32 -10.571 4.552 2.327 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.498 5.855 3.999 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.411 6.905 2.933 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -10.889 4.873 4.624 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -10.311 6.349 5.372 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.323 8.349 4.901 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -12.783 8.457 3.911 1.00 0.00 H new ATOM 482 N ARG A 33 -7.759 5.277 0.732 1.00 0.00 N ATOM 483 CA ARG A 33 -7.272 5.650 -0.590 1.00 0.00 C ATOM 484 C ARG A 33 -5.903 5.020 -0.839 1.00 0.00 C ATOM 485 O ARG A 33 -5.228 4.612 0.108 1.00 0.00 O ATOM 486 CB ARG A 33 -7.247 7.188 -0.703 1.00 0.00 C ATOM 487 CG ARG A 33 -7.636 7.708 -2.094 1.00 0.00 C ATOM 488 CD ARG A 33 -8.241 9.112 -1.950 1.00 0.00 C ATOM 489 NE ARG A 33 -8.655 9.665 -3.250 1.00 0.00 N ATOM 490 CZ ARG A 33 -7.886 10.396 -4.072 1.00 0.00 C ATOM 491 NH1 ARG A 33 -6.605 10.624 -3.764 1.00 0.00 N ATOM 492 NH2 ARG A 33 -8.404 10.895 -5.201 1.00 0.00 N ATOM 0 H ARG A 33 -7.026 5.054 1.405 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.939 5.271 -1.364 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.928 7.609 0.037 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.247 7.546 -0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.761 7.740 -2.743 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.354 7.034 -2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.101 9.070 -1.282 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.511 9.777 -1.488 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.611 9.476 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.212 10.242 -2.904 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.021 11.180 -4.389 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.381 10.719 -5.435 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.822 11.451 -5.827 1.00 0.00 H new ATOM 506 N ILE A 34 -5.508 4.946 -2.114 1.00 0.00 N ATOM 507 CA ILE A 34 -4.239 4.393 -2.553 1.00 0.00 C ATOM 508 C ILE A 34 -3.782 5.108 -3.823 1.00 0.00 C ATOM 509 O ILE A 34 -4.608 5.415 -4.680 1.00 0.00 O ATOM 510 CB ILE A 34 -4.334 2.865 -2.727 1.00 0.00 C ATOM 511 CG1 ILE A 34 -2.991 2.331 -3.249 1.00 0.00 C ATOM 512 CG2 ILE A 34 -5.492 2.397 -3.621 1.00 0.00 C ATOM 513 CD1 ILE A 34 -2.741 0.867 -2.896 1.00 0.00 C ATOM 0 H ILE A 34 -6.085 5.281 -2.886 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.481 4.563 -1.788 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.555 2.452 -1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.959 2.446 -4.332 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.184 2.938 -2.840 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.483 1.309 -3.688 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.439 2.727 -3.193 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.377 2.823 -4.618 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.776 0.556 -3.295 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.740 0.749 -1.812 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.528 0.249 -3.328 1.00 0.00 H new ATOM 525 N LYS A 35 -2.479 5.395 -3.907 1.00 0.00 N ATOM 526 CA LYS A 35 -1.802 5.965 -5.056 1.00 0.00 C ATOM 527 C LYS A 35 -0.457 5.238 -5.177 1.00 0.00 C ATOM 528 O LYS A 35 0.371 5.360 -4.275 1.00 0.00 O ATOM 529 CB LYS A 35 -1.668 7.471 -4.795 1.00 0.00 C ATOM 530 CG LYS A 35 -0.669 8.213 -5.695 1.00 0.00 C ATOM 531 CD LYS A 35 0.572 8.600 -4.877 1.00 0.00 C ATOM 532 CE LYS A 35 1.465 9.585 -5.641 1.00 0.00 C ATOM 533 NZ LYS A 35 2.565 10.093 -4.794 1.00 0.00 N ATOM 0 H LYS A 35 -1.842 5.223 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.333 5.843 -6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.649 7.931 -4.914 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.372 7.617 -3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.381 7.580 -6.535 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.134 9.106 -6.113 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.261 9.046 -3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.143 7.704 -4.634 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.880 9.093 -6.521 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.863 10.421 -5.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.148 10.756 -5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.168 10.584 -3.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.153 9.297 -4.475 1.00 0.00 H new ATOM 547 N VAL A 36 -0.239 4.476 -6.252 1.00 0.00 N ATOM 548 CA VAL A 36 0.977 3.698 -6.497 1.00 0.00 C ATOM 549 C VAL A 36 1.704 4.276 -7.715 1.00 0.00 C ATOM 550 O VAL A 36 1.109 4.415 -8.780 1.00 0.00 O ATOM 551 CB VAL A 36 0.627 2.211 -6.704 1.00 0.00 C ATOM 552 CG1 VAL A 36 1.858 1.377 -7.076 1.00 0.00 C ATOM 553 CG2 VAL A 36 0.017 1.585 -5.446 1.00 0.00 C ATOM 0 H VAL A 36 -0.926 4.381 -6.999 1.00 0.00 H new ATOM 0 HA VAL A 36 1.638 3.761 -5.633 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.096 2.197 -7.520 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.565 0.336 -7.212 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.288 1.757 -8.003 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.598 1.444 -6.278 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.214 0.537 -5.637 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.728 1.656 -4.623 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.897 2.116 -5.182 1.00 0.00 H new ATOM 563 N SER A 37 2.992 4.615 -7.574 1.00 0.00 N ATOM 564 CA SER A 37 3.808 5.026 -8.707 1.00 0.00 C ATOM 565 C SER A 37 4.381 3.802 -9.421 1.00 0.00 C ATOM 566 O SER A 37 4.303 2.678 -8.932 1.00 0.00 O ATOM 567 CB SER A 37 4.951 5.936 -8.248 1.00 0.00 C ATOM 568 OG SER A 37 5.606 6.538 -9.358 1.00 0.00 O ATOM 0 H SER A 37 3.486 4.610 -6.681 1.00 0.00 H new ATOM 0 HA SER A 37 3.173 5.580 -9.399 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.560 6.711 -7.589 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.670 5.357 -7.668 1.00 0.00 H new ATOM 0 HG SER A 37 5.536 7.513 -9.290 1.00 0.00 H new ATOM 574 N LEU A 38 5.011 4.065 -10.562 1.00 0.00 N ATOM 575 CA LEU A 38 5.803 3.115 -11.321 1.00 0.00 C ATOM 576 C LEU A 38 7.234 3.632 -11.318 1.00 0.00 C ATOM 577 O LEU A 38 8.115 3.022 -10.716 1.00 0.00 O ATOM 578 CB LEU A 38 5.226 2.980 -12.741 1.00 0.00 C ATOM 579 CG LEU A 38 4.759 1.548 -13.008 1.00 0.00 C ATOM 580 CD1 LEU A 38 3.790 1.552 -14.186 1.00 0.00 C ATOM 581 CD2 LEU A 38 5.955 0.615 -13.232 1.00 0.00 C ATOM 0 H LEU A 38 4.979 4.987 -10.998 1.00 0.00 H new ATOM 0 HA LEU A 38 5.781 2.117 -10.883 1.00 0.00 H new ATOM 0 HB2 LEU A 38 4.390 3.668 -12.865 1.00 0.00 H new ATOM 0 HB3 LEU A 38 5.982 3.262 -13.473 1.00 0.00 H new ATOM 0 HG LEU A 38 4.232 1.161 -12.136 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.452 0.534 -14.383 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.931 2.180 -13.949 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.293 1.945 -15.070 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.597 -0.397 -13.420 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.531 0.961 -14.090 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.589 0.617 -12.345 1.00 0.00 H new ATOM 593 N ASP A 39 7.437 4.809 -11.918 1.00 0.00 N ATOM 594 CA ASP A 39 8.737 5.457 -12.036 1.00 0.00 C ATOM 595 C ASP A 39 9.375 5.552 -10.667 1.00 0.00 C ATOM 596 O ASP A 39 10.537 5.204 -10.470 1.00 0.00 O ATOM 597 CB ASP A 39 8.583 6.890 -12.556 1.00 0.00 C ATOM 598 CG ASP A 39 7.946 6.960 -13.934 1.00 0.00 C ATOM 599 OD1 ASP A 39 8.420 6.221 -14.822 1.00 0.00 O ATOM 600 OD2 ASP A 39 6.973 7.732 -14.059 1.00 0.00 O ATOM 0 H ASP A 39 6.681 5.346 -12.343 1.00 0.00 H new ATOM 0 HA ASP A 39 9.344 4.868 -12.723 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.977 7.462 -11.853 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.564 7.365 -12.591 1.00 0.00 H new ATOM 605 N ASN A 40 8.588 6.064 -9.718 1.00 0.00 N ATOM 606 CA ASN A 40 9.100 6.359 -8.399 1.00 0.00 C ATOM 607 C ASN A 40 9.271 5.065 -7.593 1.00 0.00 C ATOM 608 O ASN A 40 9.933 5.065 -6.562 1.00 0.00 O ATOM 609 CB ASN A 40 8.169 7.354 -7.693 1.00 0.00 C ATOM 610 CG ASN A 40 8.902 8.335 -6.781 1.00 0.00 C ATOM 611 OD1 ASN A 40 9.957 8.047 -6.233 1.00 0.00 O ATOM 612 ND2 ASN A 40 8.342 9.533 -6.619 1.00 0.00 N ATOM 0 H ASN A 40 7.599 6.278 -9.848 1.00 0.00 H new ATOM 0 HA ASN A 40 10.083 6.821 -8.483 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.613 7.915 -8.444 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.438 6.800 -7.104 1.00 0.00 H new ATOM 0 HD21 ASN A 40 8.794 10.231 -6.028 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.462 9.752 -7.086 1.00 0.00 H new ATOM 619 N GLN A 41 8.612 3.971 -8.022 1.00 0.00 N ATOM 620 CA GLN A 41 8.566 2.662 -7.351 1.00 0.00 C ATOM 621 C GLN A 41 7.910 2.715 -5.964 1.00 0.00 C ATOM 622 O GLN A 41 7.893 1.733 -5.215 1.00 0.00 O ATOM 623 CB GLN A 41 9.973 2.083 -7.240 1.00 0.00 C ATOM 624 CG GLN A 41 10.762 2.284 -8.525 1.00 0.00 C ATOM 625 CD GLN A 41 12.125 1.618 -8.429 1.00 0.00 C ATOM 626 OE1 GLN A 41 12.838 1.817 -7.446 1.00 0.00 O ATOM 627 NE2 GLN A 41 12.492 0.822 -9.430 1.00 0.00 N ATOM 0 H GLN A 41 8.072 3.979 -8.887 1.00 0.00 H new ATOM 0 HA GLN A 41 7.942 2.016 -7.968 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.498 2.558 -6.411 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.913 1.019 -7.012 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.208 1.869 -9.367 1.00 0.00 H new ATOM 0 HG3 GLN A 41 10.885 3.350 -8.719 1.00 0.00 H new ATOM 0 HE21 GLN A 41 11.870 0.685 -10.227 1.00 0.00 H new ATOM 0 HE22 GLN A 41 13.395 0.349 -9.401 1.00 0.00 H new ATOM 636 N GLU A 42 7.403 3.896 -5.630 1.00 0.00 N ATOM 637 CA GLU A 42 6.919 4.282 -4.318 1.00 0.00 C ATOM 638 C GLU A 42 5.395 4.364 -4.382 1.00 0.00 C ATOM 639 O GLU A 42 4.829 4.631 -5.446 1.00 0.00 O ATOM 640 CB GLU A 42 7.547 5.635 -3.946 1.00 0.00 C ATOM 641 CG GLU A 42 7.548 5.925 -2.434 1.00 0.00 C ATOM 642 CD GLU A 42 8.631 5.190 -1.643 1.00 0.00 C ATOM 643 OE1 GLU A 42 9.277 4.290 -2.220 1.00 0.00 O ATOM 644 OE2 GLU A 42 8.808 5.567 -0.462 1.00 0.00 O ATOM 0 H GLU A 42 7.315 4.651 -6.310 1.00 0.00 H new ATOM 0 HA GLU A 42 7.197 3.557 -3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.573 5.662 -4.312 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.005 6.430 -4.459 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.672 6.997 -2.284 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.574 5.657 -2.026 1.00 0.00 H new ATOM 651 N ALA A 43 4.722 4.155 -3.254 1.00 0.00 N ATOM 652 CA ALA A 43 3.277 4.240 -3.157 1.00 0.00 C ATOM 653 C ALA A 43 2.886 4.936 -1.859 1.00 0.00 C ATOM 654 O ALA A 43 3.685 5.038 -0.928 1.00 0.00 O ATOM 655 CB ALA A 43 2.688 2.835 -3.243 1.00 0.00 C ATOM 0 H ALA A 43 5.176 3.919 -2.372 1.00 0.00 H new ATOM 0 HA ALA A 43 2.877 4.831 -3.981 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.602 2.891 -3.171 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.966 2.382 -4.195 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.075 2.227 -2.425 1.00 0.00 H new ATOM 661 N THR A 44 1.651 5.428 -1.803 1.00 0.00 N ATOM 662 CA THR A 44 1.088 6.142 -0.691 1.00 0.00 C ATOM 663 C THR A 44 -0.331 5.618 -0.513 1.00 0.00 C ATOM 664 O THR A 44 -1.139 5.731 -1.435 1.00 0.00 O ATOM 665 CB THR A 44 1.111 7.634 -1.030 1.00 0.00 C ATOM 666 OG1 THR A 44 2.448 8.092 -1.069 1.00 0.00 O ATOM 667 CG2 THR A 44 0.322 8.431 -0.001 1.00 0.00 C ATOM 0 H THR A 44 0.994 5.327 -2.577 1.00 0.00 H new ATOM 0 HA THR A 44 1.642 6.001 0.237 1.00 0.00 H new ATOM 0 HB THR A 44 0.648 7.777 -2.006 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.460 9.047 -1.288 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.351 9.489 -0.260 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.713 8.088 0.010 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.762 8.287 0.986 1.00 0.00 H new ATOM 675 N ILE A 45 -0.615 5.022 0.646 1.00 0.00 N ATOM 676 CA ILE A 45 -1.923 4.497 0.996 1.00 0.00 C ATOM 677 C ILE A 45 -2.407 5.216 2.252 1.00 0.00 C ATOM 678 O ILE A 45 -1.588 5.798 2.966 1.00 0.00 O ATOM 679 CB ILE A 45 -1.837 2.984 1.190 1.00 0.00 C ATOM 680 CG1 ILE A 45 -0.918 2.400 0.107 1.00 0.00 C ATOM 681 CG2 ILE A 45 -3.241 2.365 1.156 1.00 0.00 C ATOM 682 CD1 ILE A 45 -0.760 0.911 0.276 1.00 0.00 C ATOM 0 H ILE A 45 0.080 4.891 1.381 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.643 4.675 0.198 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.412 2.748 2.165 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -1.330 2.616 -0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.059 2.881 0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -3.167 1.286 1.295 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.847 2.793 1.955 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.708 2.575 0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.104 0.524 -0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.325 0.700 1.253 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.736 0.431 0.201 1.00 0.00 H new ATOM 694 N VAL A 46 -3.714 5.182 2.524 1.00 0.00 N ATOM 695 CA VAL A 46 -4.302 5.800 3.702 1.00 0.00 C ATOM 696 C VAL A 46 -5.216 4.796 4.417 1.00 0.00 C ATOM 697 O VAL A 46 -6.174 4.316 3.811 1.00 0.00 O ATOM 698 CB VAL A 46 -4.874 7.182 3.363 1.00 0.00 C ATOM 699 CG1 VAL A 46 -6.019 7.100 2.396 1.00 0.00 C ATOM 700 CG2 VAL A 46 -5.316 7.982 4.585 1.00 0.00 C ATOM 0 H VAL A 46 -4.396 4.719 1.923 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.550 6.037 4.455 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.041 7.711 2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.391 8.103 2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.680 6.638 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.819 6.500 2.829 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.709 8.947 4.265 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.092 7.433 5.118 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.463 8.138 5.246 1.00 0.00 H new ATOM 710 N TYR A 47 -4.863 4.393 5.648 1.00 0.00 N ATOM 711 CA TYR A 47 -5.585 3.375 6.423 1.00 0.00 C ATOM 712 C TYR A 47 -5.286 3.497 7.922 1.00 0.00 C ATOM 713 O TYR A 47 -4.502 4.357 8.317 1.00 0.00 O ATOM 714 CB TYR A 47 -5.278 1.964 5.902 1.00 0.00 C ATOM 715 CG TYR A 47 -3.837 1.513 6.000 1.00 0.00 C ATOM 716 CD1 TYR A 47 -3.330 1.014 7.212 1.00 0.00 C ATOM 717 CD2 TYR A 47 -3.061 1.426 4.832 1.00 0.00 C ATOM 718 CE1 TYR A 47 -2.038 0.476 7.263 1.00 0.00 C ATOM 719 CE2 TYR A 47 -1.788 0.842 4.876 1.00 0.00 C ATOM 720 CZ TYR A 47 -1.256 0.406 6.097 1.00 0.00 C ATOM 721 OH TYR A 47 0.017 -0.072 6.135 1.00 0.00 O ATOM 0 H TYR A 47 -4.054 4.773 6.140 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.652 3.552 6.290 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.897 1.254 6.451 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.583 1.911 4.857 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.937 1.045 8.105 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.446 1.810 3.899 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.642 0.114 8.200 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.216 0.728 3.967 1.00 0.00 H new ATOM 0 HH TYR A 47 0.031 -0.927 6.614 1.00 0.00 H new ATOM 731 N GLN A 48 -5.900 2.646 8.760 1.00 0.00 N ATOM 732 CA GLN A 48 -5.618 2.548 10.193 1.00 0.00 C ATOM 733 C GLN A 48 -5.478 1.099 10.684 1.00 0.00 C ATOM 734 O GLN A 48 -6.177 0.220 10.178 1.00 0.00 O ATOM 735 CB GLN A 48 -6.773 3.215 10.952 1.00 0.00 C ATOM 736 CG GLN A 48 -6.608 4.727 11.157 1.00 0.00 C ATOM 737 CD GLN A 48 -6.401 5.145 12.614 1.00 0.00 C ATOM 738 OE1 GLN A 48 -7.338 5.592 13.278 1.00 0.00 O ATOM 739 NE2 GLN A 48 -5.171 5.080 13.113 1.00 0.00 N ATOM 0 H GLN A 48 -6.621 1.995 8.449 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.664 3.041 10.377 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.701 3.033 10.410 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.875 2.738 11.927 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.758 5.071 10.568 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.491 5.233 10.768 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.410 4.706 12.546 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.988 5.404 14.063 1.00 0.00 H new ATOM 748 N PRO A 49 -4.640 0.858 11.716 1.00 0.00 N ATOM 749 CA PRO A 49 -4.539 -0.417 12.414 1.00 0.00 C ATOM 750 C PRO A 49 -5.818 -0.679 13.214 1.00 0.00 C ATOM 751 O PRO A 49 -5.845 -0.542 14.436 1.00 0.00 O ATOM 752 CB PRO A 49 -3.313 -0.299 13.329 1.00 0.00 C ATOM 753 CG PRO A 49 -3.264 1.191 13.650 1.00 0.00 C ATOM 754 CD PRO A 49 -3.766 1.832 12.358 1.00 0.00 C ATOM 0 HA PRO A 49 -4.426 -1.256 11.727 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.423 -0.902 14.230 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -2.404 -0.634 12.830 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -3.899 1.443 14.500 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -2.254 1.518 13.898 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.305 2.755 12.569 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -2.932 2.092 11.706 1.00 0.00 H new ATOM 762 N HIS A 50 -6.887 -1.043 12.512 1.00 0.00 N ATOM 763 CA HIS A 50 -8.137 -1.516 13.089 1.00 0.00 C ATOM 764 C HIS A 50 -8.673 -2.624 12.194 1.00 0.00 C ATOM 765 O HIS A 50 -8.820 -3.762 12.630 1.00 0.00 O ATOM 766 CB HIS A 50 -9.147 -0.363 13.230 1.00 0.00 C ATOM 767 CG HIS A 50 -9.262 0.171 14.639 1.00 0.00 C ATOM 768 ND1 HIS A 50 -8.221 0.381 15.513 1.00 0.00 N ATOM 769 CD2 HIS A 50 -10.425 0.446 15.309 1.00 0.00 C ATOM 770 CE1 HIS A 50 -8.747 0.784 16.681 1.00 0.00 C ATOM 771 NE2 HIS A 50 -10.087 0.856 16.604 1.00 0.00 N ATOM 0 H HIS A 50 -6.906 -1.015 11.493 1.00 0.00 H new ATOM 0 HA HIS A 50 -7.969 -1.905 14.093 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -8.854 0.449 12.565 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -10.127 -0.707 12.900 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -7.229 0.254 15.311 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -11.425 0.361 14.909 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -8.171 1.019 17.564 1.00 0.00 H new ATOM 779 N LEU A 51 -8.958 -2.286 10.935 1.00 0.00 N ATOM 780 CA LEU A 51 -9.482 -3.250 9.982 1.00 0.00 C ATOM 781 C LEU A 51 -8.348 -4.029 9.305 1.00 0.00 C ATOM 782 O LEU A 51 -8.601 -5.114 8.790 1.00 0.00 O ATOM 783 CB LEU A 51 -10.379 -2.539 8.967 1.00 0.00 C ATOM 784 CG LEU A 51 -11.723 -2.097 9.567 1.00 0.00 C ATOM 785 CD1 LEU A 51 -12.365 -1.029 8.676 1.00 0.00 C ATOM 786 CD2 LEU A 51 -12.697 -3.275 9.712 1.00 0.00 C ATOM 0 H LEU A 51 -8.832 -1.347 10.557 1.00 0.00 H new ATOM 0 HA LEU A 51 -10.089 -3.983 10.513 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -9.856 -1.666 8.576 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.564 -3.204 8.124 1.00 0.00 H new ATOM 0 HG LEU A 51 -11.521 -1.693 10.559 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.317 -0.720 9.107 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.702 -0.167 8.606 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.533 -1.439 7.680 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -13.635 -2.921 10.140 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -12.887 -3.713 8.732 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -12.261 -4.029 10.368 1.00 0.00 H new ATOM 798 N ILE A 52 -7.115 -3.500 9.304 1.00 0.00 N ATOM 799 CA ILE A 52 -5.967 -4.147 8.699 1.00 0.00 C ATOM 800 C ILE A 52 -4.878 -4.311 9.753 1.00 0.00 C ATOM 801 O ILE A 52 -4.729 -3.430 10.598 1.00 0.00 O ATOM 802 CB ILE A 52 -5.557 -3.331 7.469 1.00 0.00 C ATOM 803 CG1 ILE A 52 -4.620 -4.093 6.536 1.00 0.00 C ATOM 804 CG2 ILE A 52 -4.899 -2.020 7.861 1.00 0.00 C ATOM 805 CD1 ILE A 52 -5.316 -5.322 5.967 1.00 0.00 C ATOM 0 H ILE A 52 -6.897 -2.600 9.731 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.187 -5.154 8.345 1.00 0.00 H new ATOM 0 HB ILE A 52 -6.485 -3.130 6.934 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.298 -3.442 5.724 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -3.723 -4.394 7.078 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.622 -1.469 6.962 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.596 -1.425 8.451 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.006 -2.224 8.451 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.633 -5.853 5.304 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -5.616 -5.981 6.782 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.199 -5.014 5.407 1.00 0.00 H new ATOM 817 N SER A 53 -4.064 -5.372 9.696 1.00 0.00 N ATOM 818 CA SER A 53 -3.045 -5.636 10.712 1.00 0.00 C ATOM 819 C SER A 53 -1.790 -4.796 10.517 1.00 0.00 C ATOM 820 O SER A 53 -0.690 -5.209 10.877 1.00 0.00 O ATOM 821 CB SER A 53 -2.685 -7.111 10.743 1.00 0.00 C ATOM 822 OG SER A 53 -3.816 -7.902 11.046 1.00 0.00 O ATOM 0 H SER A 53 -4.094 -6.066 8.949 1.00 0.00 H new ATOM 0 HA SER A 53 -3.480 -5.350 11.670 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.276 -7.410 9.778 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.906 -7.283 11.486 1.00 0.00 H new ATOM 0 HG SER A 53 -4.368 -8.004 10.243 1.00 0.00 H new ATOM 828 N VAL A 54 -1.953 -3.633 9.899 1.00 0.00 N ATOM 829 CA VAL A 54 -0.950 -2.639 9.595 1.00 0.00 C ATOM 830 C VAL A 54 -0.053 -3.106 8.458 1.00 0.00 C ATOM 831 O VAL A 54 0.072 -2.421 7.445 1.00 0.00 O ATOM 832 CB VAL A 54 -0.262 -2.120 10.874 1.00 0.00 C ATOM 833 CG1 VAL A 54 1.221 -2.466 10.955 1.00 0.00 C ATOM 834 CG2 VAL A 54 -0.404 -0.598 10.911 1.00 0.00 C ATOM 0 H VAL A 54 -2.875 -3.343 9.572 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.416 -1.739 9.195 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.749 -2.606 11.719 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.637 -2.069 11.881 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.343 -3.549 10.937 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.744 -2.028 10.105 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.076 -0.209 11.809 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.071 -0.167 10.030 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.461 -0.331 10.921 1.00 0.00 H new ATOM 844 N GLU A 55 0.535 -4.287 8.609 1.00 0.00 N ATOM 845 CA GLU A 55 1.430 -4.863 7.636 1.00 0.00 C ATOM 846 C GLU A 55 0.667 -5.679 6.600 1.00 0.00 C ATOM 847 O GLU A 55 1.094 -5.724 5.446 1.00 0.00 O ATOM 848 CB GLU A 55 2.486 -5.699 8.342 1.00 0.00 C ATOM 849 CG GLU A 55 3.734 -5.717 7.440 1.00 0.00 C ATOM 850 CD GLU A 55 4.932 -6.479 7.980 1.00 0.00 C ATOM 851 OE1 GLU A 55 4.729 -7.319 8.879 1.00 0.00 O ATOM 852 OE2 GLU A 55 6.023 -6.252 7.406 1.00 0.00 O ATOM 0 H GLU A 55 0.394 -4.875 9.430 1.00 0.00 H new ATOM 0 HA GLU A 55 1.931 -4.058 7.098 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.723 -5.275 9.318 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.122 -6.712 8.515 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.457 -6.148 6.478 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.038 -4.687 7.252 1.00 0.00 H new ATOM 859 N GLU A 56 -0.446 -6.321 7.000 1.00 0.00 N ATOM 860 CA GLU A 56 -1.259 -7.147 6.109 1.00 0.00 C ATOM 861 C GLU A 56 -1.396 -6.492 4.740 1.00 0.00 C ATOM 862 O GLU A 56 -1.126 -7.118 3.720 1.00 0.00 O ATOM 863 CB GLU A 56 -2.661 -7.314 6.686 1.00 0.00 C ATOM 864 CG GLU A 56 -2.937 -8.678 7.308 1.00 0.00 C ATOM 865 CD GLU A 56 -4.380 -8.678 7.788 1.00 0.00 C ATOM 866 OE1 GLU A 56 -4.686 -7.771 8.597 1.00 0.00 O ATOM 867 OE2 GLU A 56 -5.156 -9.510 7.277 1.00 0.00 O ATOM 0 H GLU A 56 -0.802 -6.277 7.955 1.00 0.00 H new ATOM 0 HA GLU A 56 -0.765 -8.113 6.011 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.821 -6.546 7.443 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.388 -7.138 5.894 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.776 -9.472 6.579 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.257 -8.865 8.139 1.00 0.00 H new ATOM 874 N MET A 57 -1.805 -5.221 4.754 1.00 0.00 N ATOM 875 CA MET A 57 -1.892 -4.353 3.596 1.00 0.00 C ATOM 876 C MET A 57 -0.721 -4.634 2.642 1.00 0.00 C ATOM 877 O MET A 57 -0.920 -5.109 1.528 1.00 0.00 O ATOM 878 CB MET A 57 -1.965 -2.888 4.090 1.00 0.00 C ATOM 879 CG MET A 57 -3.188 -2.134 3.548 1.00 0.00 C ATOM 880 SD MET A 57 -2.989 -1.207 2.016 1.00 0.00 S ATOM 881 CE MET A 57 -2.103 -2.344 0.947 1.00 0.00 C ATOM 0 H MET A 57 -2.095 -4.757 5.614 1.00 0.00 H new ATOM 0 HA MET A 57 -2.795 -4.545 3.017 1.00 0.00 H new ATOM 0 HB2 MET A 57 -1.992 -2.878 5.180 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.058 -2.363 3.789 1.00 0.00 H new ATOM 0 HG2 MET A 57 -3.990 -2.858 3.400 1.00 0.00 H new ATOM 0 HG3 MET A 57 -3.523 -1.440 4.319 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.145 -1.985 -0.081 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.063 -2.408 1.267 1.00 0.00 H new ATOM 0 HE3 MET A 57 -2.562 -3.331 1.005 1.00 0.00 H new ATOM 891 N LYS A 58 0.507 -4.381 3.090 1.00 0.00 N ATOM 892 CA LYS A 58 1.699 -4.612 2.290 1.00 0.00 C ATOM 893 C LYS A 58 1.849 -6.091 1.942 1.00 0.00 C ATOM 894 O LYS A 58 2.180 -6.432 0.808 1.00 0.00 O ATOM 895 CB LYS A 58 2.912 -4.084 3.066 1.00 0.00 C ATOM 896 CG LYS A 58 4.180 -4.024 2.209 1.00 0.00 C ATOM 897 CD LYS A 58 5.108 -5.218 2.459 1.00 0.00 C ATOM 898 CE LYS A 58 5.879 -5.148 3.783 1.00 0.00 C ATOM 899 NZ LYS A 58 7.046 -6.054 3.776 1.00 0.00 N ATOM 0 H LYS A 58 0.700 -4.009 4.020 1.00 0.00 H new ATOM 0 HA LYS A 58 1.620 -4.079 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.689 -3.088 3.448 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.092 -4.723 3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.903 -3.997 1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.716 -3.099 2.422 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.516 -6.133 2.444 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.822 -5.287 1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.212 -4.125 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.216 -5.413 4.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.546 -5.983 4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.725 -7.033 3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.690 -5.785 3.005 1.00 0.00 H new ATOM 913 N LYS A 59 1.633 -6.981 2.909 1.00 0.00 N ATOM 914 CA LYS A 59 1.788 -8.407 2.676 1.00 0.00 C ATOM 915 C LYS A 59 0.893 -8.922 1.552 1.00 0.00 C ATOM 916 O LYS A 59 1.297 -9.832 0.828 1.00 0.00 O ATOM 917 CB LYS A 59 1.604 -9.199 3.972 1.00 0.00 C ATOM 918 CG LYS A 59 2.606 -8.814 5.072 1.00 0.00 C ATOM 919 CD LYS A 59 4.028 -8.650 4.510 1.00 0.00 C ATOM 920 CE LYS A 59 5.120 -8.900 5.557 1.00 0.00 C ATOM 921 NZ LYS A 59 6.251 -9.653 4.981 1.00 0.00 N ATOM 0 H LYS A 59 1.351 -6.736 3.858 1.00 0.00 H new ATOM 0 HA LYS A 59 2.811 -8.566 2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.591 -9.043 4.343 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.704 -10.263 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.291 -7.883 5.543 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.607 -9.579 5.848 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.166 -9.341 3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.140 -7.642 4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.476 -7.947 5.949 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.702 -9.454 6.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 7.111 -9.466 5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 6.038 -10.671 5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 6.402 -9.353 3.997 1.00 0.00 H new ATOM 935 N GLN A 60 -0.286 -8.327 1.361 1.00 0.00 N ATOM 936 CA GLN A 60 -1.167 -8.695 0.272 1.00 0.00 C ATOM 937 C GLN A 60 -0.423 -8.451 -1.033 1.00 0.00 C ATOM 938 O GLN A 60 -0.351 -9.320 -1.895 1.00 0.00 O ATOM 939 CB GLN A 60 -2.457 -7.876 0.346 1.00 0.00 C ATOM 940 CG GLN A 60 -3.150 -8.018 1.713 1.00 0.00 C ATOM 941 CD GLN A 60 -4.544 -8.644 1.687 1.00 0.00 C ATOM 942 OE1 GLN A 60 -5.049 -9.060 0.649 1.00 0.00 O ATOM 943 NE2 GLN A 60 -5.188 -8.712 2.849 1.00 0.00 N ATOM 0 H GLN A 60 -0.647 -7.582 1.957 1.00 0.00 H new ATOM 0 HA GLN A 60 -1.448 -9.746 0.335 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.231 -6.826 0.161 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.138 -8.199 -0.441 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.514 -8.620 2.362 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.224 -7.030 2.167 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.747 -8.359 3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.123 -9.117 2.891 1.00 0.00 H new ATOM 952 N ILE A 61 0.174 -7.267 -1.142 1.00 0.00 N ATOM 953 CA ILE A 61 1.007 -6.915 -2.282 1.00 0.00 C ATOM 954 C ILE A 61 2.175 -7.896 -2.428 1.00 0.00 C ATOM 955 O ILE A 61 2.377 -8.398 -3.532 1.00 0.00 O ATOM 956 CB ILE A 61 1.427 -5.438 -2.262 1.00 0.00 C ATOM 957 CG1 ILE A 61 0.240 -4.517 -2.595 1.00 0.00 C ATOM 958 CG2 ILE A 61 2.467 -5.144 -3.348 1.00 0.00 C ATOM 959 CD1 ILE A 61 -0.507 -4.082 -1.347 1.00 0.00 C ATOM 0 H ILE A 61 0.093 -6.528 -0.443 1.00 0.00 H new ATOM 0 HA ILE A 61 0.409 -7.018 -3.187 1.00 0.00 H new ATOM 0 HB ILE A 61 1.818 -5.255 -1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.602 -3.637 -3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.445 -5.036 -3.266 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.745 -4.091 -3.310 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.351 -5.759 -3.181 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.045 -5.372 -4.327 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.337 -3.433 -1.627 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.892 -4.960 -0.829 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.171 -3.540 -0.688 1.00 0.00 H new ATOM 971 N GLU A 62 2.917 -8.200 -1.351 1.00 0.00 N ATOM 972 CA GLU A 62 4.044 -9.133 -1.444 1.00 0.00 C ATOM 973 C GLU A 62 3.553 -10.422 -2.106 1.00 0.00 C ATOM 974 O GLU A 62 4.109 -10.900 -3.098 1.00 0.00 O ATOM 975 CB GLU A 62 4.684 -9.434 -0.079 1.00 0.00 C ATOM 976 CG GLU A 62 5.197 -8.145 0.564 1.00 0.00 C ATOM 977 CD GLU A 62 6.417 -8.355 1.448 1.00 0.00 C ATOM 978 OE1 GLU A 62 7.512 -8.460 0.868 1.00 0.00 O ATOM 979 OE2 GLU A 62 6.268 -8.339 2.696 1.00 0.00 O ATOM 0 H GLU A 62 2.758 -7.818 -0.419 1.00 0.00 H new ATOM 0 HA GLU A 62 4.825 -8.667 -2.045 1.00 0.00 H new ATOM 0 HB2 GLU A 62 3.953 -9.909 0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 62 5.506 -10.139 -0.203 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.445 -7.430 -0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 62 4.398 -7.702 1.159 1.00 0.00 H new ATOM 986 N ALA A 63 2.450 -10.931 -1.552 1.00 0.00 N ATOM 987 CA ALA A 63 1.792 -12.163 -1.938 1.00 0.00 C ATOM 988 C ALA A 63 1.305 -12.182 -3.392 1.00 0.00 C ATOM 989 O ALA A 63 1.131 -13.268 -3.939 1.00 0.00 O ATOM 990 CB ALA A 63 0.645 -12.423 -0.961 1.00 0.00 C ATOM 0 H ALA A 63 1.973 -10.463 -0.781 1.00 0.00 H new ATOM 0 HA ALA A 63 2.529 -12.965 -1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 63 0.136 -13.347 -1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.042 -12.513 0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -0.062 -11.594 -1.001 1.00 0.00 H new ATOM 996 N MET A 64 1.103 -11.028 -4.046 1.00 0.00 N ATOM 997 CA MET A 64 0.808 -11.021 -5.477 1.00 0.00 C ATOM 998 C MET A 64 1.991 -11.591 -6.272 1.00 0.00 C ATOM 999 O MET A 64 1.800 -12.086 -7.379 1.00 0.00 O ATOM 1000 CB MET A 64 0.445 -9.613 -5.972 1.00 0.00 C ATOM 1001 CG MET A 64 -0.752 -8.996 -5.237 1.00 0.00 C ATOM 1002 SD MET A 64 -2.309 -9.933 -5.237 1.00 0.00 S ATOM 1003 CE MET A 64 -3.165 -9.102 -3.880 1.00 0.00 C ATOM 0 H MET A 64 1.139 -10.106 -3.612 1.00 0.00 H new ATOM 0 HA MET A 64 -0.061 -11.659 -5.641 1.00 0.00 H new ATOM 0 HB2 MET A 64 1.310 -8.960 -5.853 1.00 0.00 H new ATOM 0 HB3 MET A 64 0.223 -9.657 -7.038 1.00 0.00 H new ATOM 0 HG2 MET A 64 -0.460 -8.828 -4.200 1.00 0.00 H new ATOM 0 HG3 MET A 64 -0.948 -8.017 -5.675 1.00 0.00 H new ATOM 0 HE1 MET A 64 -4.213 -9.400 -3.874 1.00 0.00 H new ATOM 0 HE2 MET A 64 -2.703 -9.381 -2.933 1.00 0.00 H new ATOM 0 HE3 MET A 64 -3.096 -8.022 -4.013 1.00 0.00 H new ATOM 1013 N GLY A 65 3.199 -11.532 -5.700 1.00 0.00 N ATOM 1014 CA GLY A 65 4.388 -12.197 -6.221 1.00 0.00 C ATOM 1015 C GLY A 65 5.460 -11.189 -6.614 1.00 0.00 C ATOM 1016 O GLY A 65 6.127 -11.359 -7.631 1.00 0.00 O ATOM 0 H GLY A 65 3.376 -11.008 -4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.785 -12.878 -5.468 1.00 0.00 H new ATOM 0 HA3 GLY A 65 4.119 -12.801 -7.088 1.00 0.00 H new ATOM 1020 N PHE A 66 5.636 -10.150 -5.793 1.00 0.00 N ATOM 1021 CA PHE A 66 6.612 -9.088 -6.002 1.00 0.00 C ATOM 1022 C PHE A 66 7.047 -8.617 -4.620 1.00 0.00 C ATOM 1023 O PHE A 66 6.170 -8.233 -3.854 1.00 0.00 O ATOM 1024 CB PHE A 66 5.950 -7.913 -6.720 1.00 0.00 C ATOM 1025 CG PHE A 66 5.683 -8.169 -8.183 1.00 0.00 C ATOM 1026 CD1 PHE A 66 6.745 -8.081 -9.096 1.00 0.00 C ATOM 1027 CD2 PHE A 66 4.409 -8.569 -8.621 1.00 0.00 C ATOM 1028 CE1 PHE A 66 6.533 -8.375 -10.449 1.00 0.00 C ATOM 1029 CE2 PHE A 66 4.185 -8.817 -9.985 1.00 0.00 C ATOM 1030 CZ PHE A 66 5.248 -8.719 -10.902 1.00 0.00 C ATOM 0 H PHE A 66 5.086 -10.025 -4.943 1.00 0.00 H new ATOM 0 HA PHE A 66 7.451 -9.447 -6.598 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.008 -7.679 -6.223 1.00 0.00 H new ATOM 0 HB3 PHE A 66 6.588 -7.034 -6.624 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.727 -7.786 -8.755 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.604 -8.685 -7.910 1.00 0.00 H new ATOM 0 HE1 PHE A 66 7.358 -8.337 -11.145 1.00 0.00 H new ATOM 0 HE2 PHE A 66 3.197 -9.083 -10.330 1.00 0.00 H new ATOM 0 HZ PHE A 66 5.077 -8.908 -11.951 1.00 0.00 H new ATOM 1040 N PRO A 67 8.338 -8.633 -4.263 1.00 0.00 N ATOM 1041 CA PRO A 67 8.762 -8.209 -2.939 1.00 0.00 C ATOM 1042 C PRO A 67 8.436 -6.727 -2.761 1.00 0.00 C ATOM 1043 O PRO A 67 8.942 -5.900 -3.515 1.00 0.00 O ATOM 1044 CB PRO A 67 10.267 -8.493 -2.891 1.00 0.00 C ATOM 1045 CG PRO A 67 10.699 -8.417 -4.358 1.00 0.00 C ATOM 1046 CD PRO A 67 9.476 -8.940 -5.114 1.00 0.00 C ATOM 0 HA PRO A 67 8.255 -8.733 -2.128 1.00 0.00 H new ATOM 0 HB2 PRO A 67 10.793 -7.759 -2.280 1.00 0.00 H new ATOM 0 HB3 PRO A 67 10.476 -9.473 -2.463 1.00 0.00 H new ATOM 0 HG2 PRO A 67 10.947 -7.397 -4.652 1.00 0.00 H new ATOM 0 HG3 PRO A 67 11.581 -9.028 -4.549 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.380 -8.459 -6.087 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.554 -10.012 -5.295 1.00 0.00 H new ATOM 1054 N ALA A 68 7.581 -6.392 -1.790 1.00 0.00 N ATOM 1055 CA ALA A 68 7.196 -5.018 -1.508 1.00 0.00 C ATOM 1056 C ALA A 68 7.729 -4.625 -0.133 1.00 0.00 C ATOM 1057 O ALA A 68 8.494 -5.365 0.484 1.00 0.00 O ATOM 1058 CB ALA A 68 5.678 -4.893 -1.632 1.00 0.00 C ATOM 0 H ALA A 68 7.137 -7.076 -1.177 1.00 0.00 H new ATOM 0 HA ALA A 68 7.631 -4.323 -2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 68 5.379 -3.866 -1.422 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.372 -5.161 -2.643 1.00 0.00 H new ATOM 0 HB3 ALA A 68 5.198 -5.563 -0.919 1.00 0.00 H new ATOM 1064 N PHE A 69 7.329 -3.465 0.385 1.00 0.00 N ATOM 1065 CA PHE A 69 7.893 -2.942 1.615 1.00 0.00 C ATOM 1066 C PHE A 69 7.022 -1.840 2.194 1.00 0.00 C ATOM 1067 O PHE A 69 6.287 -1.167 1.475 1.00 0.00 O ATOM 1068 CB PHE A 69 9.352 -2.486 1.441 1.00 0.00 C ATOM 1069 CG PHE A 69 10.309 -3.166 2.402 1.00 0.00 C ATOM 1070 CD1 PHE A 69 10.429 -2.708 3.728 1.00 0.00 C ATOM 1071 CD2 PHE A 69 11.031 -4.301 1.988 1.00 0.00 C ATOM 1072 CE1 PHE A 69 11.242 -3.401 4.642 1.00 0.00 C ATOM 1073 CE2 PHE A 69 11.864 -4.978 2.895 1.00 0.00 C ATOM 1074 CZ PHE A 69 11.962 -4.534 4.225 1.00 0.00 C ATOM 0 H PHE A 69 6.613 -2.872 -0.035 1.00 0.00 H new ATOM 0 HA PHE A 69 7.910 -3.761 2.334 1.00 0.00 H new ATOM 0 HB2 PHE A 69 9.670 -2.688 0.418 1.00 0.00 H new ATOM 0 HB3 PHE A 69 9.408 -1.407 1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 69 9.896 -1.823 4.043 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.945 -4.653 0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.313 -3.063 5.665 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.429 -5.839 2.570 1.00 0.00 H new ATOM 0 HZ PHE A 69 12.590 -5.063 4.926 1.00 0.00 H new ATOM 1084 N VAL A 70 7.102 -1.704 3.516 1.00 0.00 N ATOM 1085 CA VAL A 70 6.357 -0.766 4.329 1.00 0.00 C ATOM 1086 C VAL A 70 7.388 0.136 4.999 1.00 0.00 C ATOM 1087 O VAL A 70 8.331 -0.375 5.600 1.00 0.00 O ATOM 1088 CB VAL A 70 5.411 -1.524 5.272 1.00 0.00 C ATOM 1089 CG1 VAL A 70 6.203 -2.327 6.282 1.00 0.00 C ATOM 1090 CG2 VAL A 70 4.435 -0.620 6.028 1.00 0.00 C ATOM 0 H VAL A 70 7.728 -2.284 4.074 1.00 0.00 H new ATOM 0 HA VAL A 70 5.687 -0.125 3.756 1.00 0.00 H new ATOM 0 HB VAL A 70 4.821 -2.176 4.628 1.00 0.00 H new ATOM 0 HG11 VAL A 70 5.518 -2.858 6.943 1.00 0.00 H new ATOM 0 HG12 VAL A 70 6.835 -3.046 5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 70 6.828 -1.656 6.871 1.00 0.00 H new ATOM 0 HG21 VAL A 70 3.801 -1.228 6.673 1.00 0.00 H new ATOM 0 HG22 VAL A 70 4.994 0.092 6.636 1.00 0.00 H new ATOM 0 HG23 VAL A 70 3.814 -0.078 5.315 1.00 0.00 H new