USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 337 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 18 MET CE :methyl -128:sc= -3.47! (180deg=-3.48!) USER MOD Set 1.2: A 21 MET CE :methyl -177:sc= -3.46 (180deg=-3.54) USER MOD Single : A 14 SER OG : rot -109:sc=-0.00249 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.194 F(o=-3.8!,f=-0.19) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0599 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.571 K(o=-0.57,f=-3.3!) USER MOD Single : A 36 THR OG1 : rot 77:sc= 0.845 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -0.0742 X(o=-0.074,f=-0.058) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 55:sc= -0.538 USER MOD Single : A 49 GLN : amide:sc= -0.0194 X(o=-0.019,f=-0.35) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 7 2.152 -14.530 -2.897 1.00 44.11 N ATOM 75 CA ALA A 7 1.253 -15.620 -3.253 1.00 53.14 C ATOM 76 C ALA A 7 0.814 -16.396 -2.016 1.00 71.24 C ATOM 77 O ALA A 7 1.154 -16.033 -0.891 1.00 3.55 O ATOM 78 CB ALA A 7 1.922 -16.551 -4.253 1.00 71.24 C ATOM 0 HA ALA A 7 0.364 -15.189 -3.713 1.00 53.14 H new ATOM 0 HB1 ALA A 7 1.239 -17.361 -4.510 1.00 71.24 H new ATOM 0 HB2 ALA A 7 2.179 -15.993 -5.154 1.00 71.24 H new ATOM 0 HB3 ALA A 7 2.828 -16.967 -3.813 1.00 71.24 H new ATOM 84 N ASP A 8 0.057 -17.466 -2.233 1.00 15.11 N ATOM 85 CA ASP A 8 -0.429 -18.294 -1.135 1.00 63.10 C ATOM 86 C ASP A 8 -0.031 -19.753 -1.338 1.00 14.10 C ATOM 87 O ASP A 8 0.282 -20.188 -2.446 1.00 74.13 O ATOM 88 CB ASP A 8 -1.949 -18.179 -1.014 1.00 51.34 C ATOM 89 CG ASP A 8 -2.377 -17.461 0.251 1.00 44.13 C ATOM 90 OD1 ASP A 8 -1.899 -16.331 0.482 1.00 44.25 O ATOM 91 OD2 ASP A 8 -3.189 -18.030 1.010 1.00 4.25 O ATOM 0 H ASP A 8 -0.233 -17.780 -3.159 1.00 15.11 H new ATOM 0 HA ASP A 8 0.028 -17.936 -0.213 1.00 63.10 H new ATOM 0 HB2 ASP A 8 -2.340 -17.646 -1.881 1.00 51.34 H new ATOM 0 HB3 ASP A 8 -2.388 -19.177 -1.028 1.00 51.34 H new ATOM 96 N PRO A 9 -0.042 -20.527 -0.243 1.00 35.40 N ATOM 97 CA PRO A 9 0.315 -21.949 -0.275 1.00 53.30 C ATOM 98 C PRO A 9 -0.727 -22.792 -1.002 1.00 34.14 C ATOM 99 O PRO A 9 -0.395 -23.785 -1.649 1.00 4.01 O ATOM 100 CB PRO A 9 0.376 -22.333 1.205 1.00 14.35 C ATOM 101 CG PRO A 9 -0.522 -21.358 1.887 1.00 44.12 C ATOM 102 CD PRO A 9 -0.405 -20.075 1.111 1.00 70.32 C ATOM 0 HA PRO A 9 1.247 -22.123 -0.813 1.00 53.30 H new ATOM 0 HB2 PRO A 9 0.040 -23.358 1.362 1.00 14.35 H new ATOM 0 HB3 PRO A 9 1.394 -22.269 1.589 1.00 14.35 H new ATOM 0 HG2 PRO A 9 -1.551 -21.716 1.896 1.00 44.12 H new ATOM 0 HG3 PRO A 9 -0.225 -21.214 2.926 1.00 44.12 H new ATOM 0 HD2 PRO A 9 -1.342 -19.518 1.111 1.00 70.32 H new ATOM 0 HD3 PRO A 9 0.356 -19.418 1.533 1.00 70.32 H new ATOM 110 N ARG A 10 -1.989 -22.390 -0.890 1.00 73.15 N ATOM 111 CA ARG A 10 -3.080 -23.110 -1.537 1.00 12.24 C ATOM 112 C ARG A 10 -3.321 -22.579 -2.947 1.00 34.51 C ATOM 113 O ARG A 10 -4.310 -22.930 -3.593 1.00 1.10 O ATOM 114 CB ARG A 10 -4.361 -22.988 -0.709 1.00 23.34 C ATOM 115 CG ARG A 10 -4.521 -24.086 0.331 1.00 45.04 C ATOM 116 CD ARG A 10 -3.495 -23.951 1.445 1.00 21.42 C ATOM 117 NE ARG A 10 -3.777 -24.852 2.560 1.00 2.20 N ATOM 118 CZ ARG A 10 -3.549 -26.160 2.524 1.00 72.03 C ATOM 119 NH1 ARG A 10 -3.039 -26.717 1.434 1.00 24.45 N ATOM 120 NH2 ARG A 10 -3.832 -26.913 3.579 1.00 70.43 N ATOM 0 H ARG A 10 -2.281 -21.570 -0.358 1.00 73.15 H new ATOM 0 HA ARG A 10 -2.798 -24.161 -1.606 1.00 12.24 H new ATOM 0 HB2 ARG A 10 -4.369 -22.020 -0.207 1.00 23.34 H new ATOM 0 HB3 ARG A 10 -5.220 -23.006 -1.380 1.00 23.34 H new ATOM 0 HG2 ARG A 10 -5.525 -24.046 0.753 1.00 45.04 H new ATOM 0 HG3 ARG A 10 -4.415 -25.060 -0.147 1.00 45.04 H new ATOM 0 HD2 ARG A 10 -2.501 -24.162 1.050 1.00 21.42 H new ATOM 0 HD3 ARG A 10 -3.483 -22.922 1.804 1.00 21.42 H new ATOM 0 HE ARG A 10 -4.171 -24.455 3.413 1.00 2.20 H new ATOM 0 HH11 ARG A 10 -2.821 -26.141 0.621 1.00 24.45 H new ATOM 0 HH12 ARG A 10 -2.865 -27.722 1.409 1.00 24.45 H new ATOM 0 HH21 ARG A 10 -4.225 -26.488 4.419 1.00 70.43 H new ATOM 0 HH22 ARG A 10 -3.657 -27.917 3.550 1.00 70.43 H new ATOM 134 N LEU A 11 -2.413 -21.733 -3.418 1.00 43.13 N ATOM 135 CA LEU A 11 -2.526 -21.153 -4.752 1.00 73.22 C ATOM 136 C LEU A 11 -1.345 -21.562 -5.626 1.00 2.00 C ATOM 137 O LEU A 11 -1.524 -22.015 -6.757 1.00 31.12 O ATOM 138 CB LEU A 11 -2.605 -19.628 -4.662 1.00 30.20 C ATOM 139 CG LEU A 11 -2.505 -18.871 -5.987 1.00 34.41 C ATOM 140 CD1 LEU A 11 -3.775 -19.056 -6.804 1.00 10.44 C ATOM 141 CD2 LEU A 11 -2.238 -17.394 -5.738 1.00 75.04 C ATOM 0 H LEU A 11 -1.590 -21.433 -2.896 1.00 43.13 H new ATOM 0 HA LEU A 11 -3.440 -21.531 -5.209 1.00 73.22 H new ATOM 0 HB2 LEU A 11 -3.547 -19.361 -4.184 1.00 30.20 H new ATOM 0 HB3 LEU A 11 -1.806 -19.281 -4.007 1.00 30.20 H new ATOM 0 HG LEU A 11 -1.669 -19.279 -6.556 1.00 34.41 H new ATOM 0 HD11 LEU A 11 -3.686 -18.510 -7.743 1.00 10.44 H new ATOM 0 HD12 LEU A 11 -3.922 -20.116 -7.012 1.00 10.44 H new ATOM 0 HD13 LEU A 11 -4.628 -18.675 -6.242 1.00 10.44 H new ATOM 0 HD21 LEU A 11 -2.170 -16.871 -6.692 1.00 75.04 H new ATOM 0 HD22 LEU A 11 -3.052 -16.971 -5.150 1.00 75.04 H new ATOM 0 HD23 LEU A 11 -1.300 -17.280 -5.194 1.00 75.04 H new ATOM 153 N ILE A 12 -0.138 -21.401 -5.094 1.00 11.44 N ATOM 154 CA ILE A 12 1.072 -21.756 -5.824 1.00 22.11 C ATOM 155 C ILE A 12 0.991 -23.180 -6.363 1.00 31.33 C ATOM 156 O ILE A 12 1.576 -23.497 -7.398 1.00 11.51 O ATOM 157 CB ILE A 12 2.324 -21.626 -4.936 1.00 40.32 C ATOM 158 CG1 ILE A 12 2.217 -22.556 -3.726 1.00 63.45 C ATOM 159 CG2 ILE A 12 2.507 -20.184 -4.487 1.00 42.34 C ATOM 160 CD1 ILE A 12 3.028 -23.826 -3.867 1.00 44.51 C ATOM 0 H ILE A 12 0.028 -21.027 -4.160 1.00 11.44 H new ATOM 0 HA ILE A 12 1.154 -21.058 -6.658 1.00 22.11 H new ATOM 0 HB ILE A 12 3.197 -21.919 -5.519 1.00 40.32 H new ATOM 0 HG12 ILE A 12 2.547 -22.020 -2.836 1.00 63.45 H new ATOM 0 HG13 ILE A 12 1.170 -22.818 -3.571 1.00 63.45 H new ATOM 0 HG21 ILE A 12 3.396 -20.108 -3.860 1.00 42.34 H new ATOM 0 HG22 ILE A 12 2.623 -19.543 -5.361 1.00 42.34 H new ATOM 0 HG23 ILE A 12 1.633 -19.867 -3.918 1.00 42.34 H new ATOM 0 HD11 ILE A 12 2.905 -24.437 -2.973 1.00 44.51 H new ATOM 0 HD12 ILE A 12 2.683 -24.383 -4.738 1.00 44.51 H new ATOM 0 HD13 ILE A 12 4.081 -23.573 -3.992 1.00 44.51 H new ATOM 172 N GLU A 13 0.260 -24.035 -5.653 1.00 50.25 N ATOM 173 CA GLU A 13 0.101 -25.426 -6.062 1.00 5.41 C ATOM 174 C GLU A 13 -0.395 -25.517 -7.502 1.00 13.51 C ATOM 175 O GLU A 13 0.078 -26.343 -8.282 1.00 51.20 O ATOM 176 CB GLU A 13 -0.873 -26.147 -5.128 1.00 40.41 C ATOM 177 CG GLU A 13 -2.234 -25.477 -5.034 1.00 4.15 C ATOM 178 CD GLU A 13 -3.271 -26.135 -5.923 1.00 44.31 C ATOM 179 OE1 GLU A 13 -2.878 -26.768 -6.925 1.00 41.00 O ATOM 180 OE2 GLU A 13 -4.476 -26.016 -5.616 1.00 45.14 O ATOM 0 H GLU A 13 -0.231 -23.789 -4.793 1.00 50.25 H new ATOM 0 HA GLU A 13 1.076 -25.909 -6.001 1.00 5.41 H new ATOM 0 HB2 GLU A 13 -1.005 -27.172 -5.475 1.00 40.41 H new ATOM 0 HB3 GLU A 13 -0.435 -26.202 -4.132 1.00 40.41 H new ATOM 0 HG2 GLU A 13 -2.578 -25.504 -4.000 1.00 4.15 H new ATOM 0 HG3 GLU A 13 -2.138 -24.427 -5.310 1.00 4.15 H new ATOM 187 N SER A 14 -1.353 -24.661 -7.846 1.00 61.54 N ATOM 188 CA SER A 14 -1.918 -24.647 -9.191 1.00 23.43 C ATOM 189 C SER A 14 -0.934 -24.041 -10.187 1.00 60.50 C ATOM 190 O SER A 14 -0.663 -24.620 -11.240 1.00 71.02 O ATOM 191 CB SER A 14 -3.229 -23.859 -9.208 1.00 22.33 C ATOM 192 OG SER A 14 -4.248 -24.549 -8.504 1.00 44.14 O ATOM 0 H SER A 14 -1.754 -23.969 -7.213 1.00 61.54 H new ATOM 0 HA SER A 14 -2.118 -25.677 -9.485 1.00 23.43 H new ATOM 0 HB2 SER A 14 -3.073 -22.878 -8.759 1.00 22.33 H new ATOM 0 HB3 SER A 14 -3.543 -23.692 -10.238 1.00 22.33 H new ATOM 0 HG SER A 14 -4.911 -24.890 -9.140 1.00 44.14 H new ATOM 198 N LEU A 15 -0.402 -22.873 -9.847 1.00 11.40 N ATOM 199 CA LEU A 15 0.552 -22.186 -10.711 1.00 24.14 C ATOM 200 C LEU A 15 1.668 -23.130 -11.148 1.00 1.03 C ATOM 201 O LEU A 15 2.078 -23.127 -12.308 1.00 61.13 O ATOM 202 CB LEU A 15 1.146 -20.976 -9.987 1.00 65.40 C ATOM 203 CG LEU A 15 0.208 -19.785 -9.789 1.00 21.53 C ATOM 204 CD1 LEU A 15 0.217 -19.335 -8.336 1.00 44.33 C ATOM 205 CD2 LEU A 15 0.601 -18.638 -10.708 1.00 21.02 C ATOM 0 H LEU A 15 -0.615 -22.381 -8.979 1.00 11.40 H new ATOM 0 HA LEU A 15 0.021 -21.845 -11.600 1.00 24.14 H new ATOM 0 HB2 LEU A 15 1.500 -21.301 -9.008 1.00 65.40 H new ATOM 0 HB3 LEU A 15 2.019 -20.637 -10.545 1.00 65.40 H new ATOM 0 HG LEU A 15 -0.805 -20.097 -10.045 1.00 21.53 H new ATOM 0 HD11 LEU A 15 -0.456 -18.486 -8.214 1.00 44.33 H new ATOM 0 HD12 LEU A 15 -0.114 -20.155 -7.699 1.00 44.33 H new ATOM 0 HD13 LEU A 15 1.227 -19.040 -8.053 1.00 44.33 H new ATOM 0 HD21 LEU A 15 -0.077 -17.799 -10.553 1.00 21.02 H new ATOM 0 HD22 LEU A 15 1.621 -18.326 -10.484 1.00 21.02 H new ATOM 0 HD23 LEU A 15 0.541 -18.966 -11.746 1.00 21.02 H new ATOM 217 N SER A 16 2.154 -23.938 -10.211 1.00 34.14 N ATOM 218 CA SER A 16 3.223 -24.887 -10.498 1.00 50.35 C ATOM 219 C SER A 16 2.877 -25.744 -11.712 1.00 53.22 C ATOM 220 O SER A 16 3.761 -26.184 -12.446 1.00 51.13 O ATOM 221 CB SER A 16 3.480 -25.782 -9.285 1.00 1.45 C ATOM 222 OG SER A 16 4.869 -25.966 -9.072 1.00 71.42 O ATOM 0 H SER A 16 1.824 -23.954 -9.246 1.00 34.14 H new ATOM 0 HA SER A 16 4.127 -24.320 -10.720 1.00 50.35 H new ATOM 0 HB2 SER A 16 3.029 -25.337 -8.398 1.00 1.45 H new ATOM 0 HB3 SER A 16 3.001 -26.749 -9.435 1.00 1.45 H new ATOM 0 HG SER A 16 5.007 -26.540 -8.290 1.00 71.42 H new ATOM 228 N GLN A 17 1.584 -25.976 -11.915 1.00 51.03 N ATOM 229 CA GLN A 17 1.120 -26.781 -13.039 1.00 42.11 C ATOM 230 C GLN A 17 0.965 -25.927 -14.293 1.00 54.20 C ATOM 231 O GLN A 17 1.275 -26.368 -15.399 1.00 22.41 O ATOM 232 CB GLN A 17 -0.211 -27.453 -12.697 1.00 64.44 C ATOM 233 CG GLN A 17 -0.252 -28.044 -11.297 1.00 63.55 C ATOM 234 CD GLN A 17 -0.638 -29.510 -11.294 1.00 64.51 C ATOM 235 OE1 GLN A 17 -1.655 -29.857 -12.074 1.00 73.10 O flip ATOM 236 NE2 GLN A 17 -0.028 -30.323 -10.598 1.00 11.11 N flip ATOM 0 H GLN A 17 0.840 -25.618 -11.316 1.00 51.03 H new ATOM 0 HA GLN A 17 1.867 -27.550 -13.236 1.00 42.11 H new ATOM 0 HB2 GLN A 17 -1.014 -26.723 -12.798 1.00 64.44 H new ATOM 0 HB3 GLN A 17 -0.406 -28.243 -13.422 1.00 64.44 H new ATOM 0 HG2 GLN A 17 0.726 -27.929 -10.829 1.00 63.55 H new ATOM 0 HG3 GLN A 17 -0.964 -27.484 -10.691 1.00 63.55 H new ATOM 0 HE21 GLN A 17 0.748 -30.013 -10.013 1.00 11.11 H new ATOM 0 HE22 GLN A 17 -0.299 -31.306 -10.607 1.00 11.11 H new ATOM 245 N MET A 18 0.481 -24.702 -14.112 1.00 45.14 N ATOM 246 CA MET A 18 0.286 -23.786 -15.230 1.00 14.31 C ATOM 247 C MET A 18 1.624 -23.354 -15.820 1.00 63.23 C ATOM 248 O MET A 18 1.893 -23.575 -17.002 1.00 23.12 O ATOM 249 CB MET A 18 -0.505 -22.557 -14.777 1.00 11.31 C ATOM 250 CG MET A 18 -1.783 -22.898 -14.028 1.00 72.43 C ATOM 251 SD MET A 18 -3.268 -22.460 -14.952 1.00 41.45 S ATOM 252 CE MET A 18 -2.882 -23.149 -16.560 1.00 40.41 C ATOM 0 H MET A 18 0.217 -24.321 -13.203 1.00 45.14 H new ATOM 0 HA MET A 18 -0.278 -24.310 -16.002 1.00 14.31 H new ATOM 0 HB2 MET A 18 0.129 -21.943 -14.137 1.00 11.31 H new ATOM 0 HB3 MET A 18 -0.755 -21.954 -15.650 1.00 11.31 H new ATOM 0 HG2 MET A 18 -1.798 -23.966 -13.810 1.00 72.43 H new ATOM 0 HG3 MET A 18 -1.789 -22.377 -13.071 1.00 72.43 H new ATOM 0 HE1 MET A 18 -3.018 -22.385 -17.325 1.00 40.41 H new ATOM 0 HE2 MET A 18 -1.848 -23.492 -16.570 1.00 40.41 H new ATOM 0 HE3 MET A 18 -3.545 -23.989 -16.764 1.00 40.41 H new ATOM 262 N LEU A 19 2.460 -22.738 -14.992 1.00 20.13 N ATOM 263 CA LEU A 19 3.771 -22.275 -15.432 1.00 65.21 C ATOM 264 C LEU A 19 4.582 -23.422 -16.027 1.00 61.13 C ATOM 265 O LEU A 19 5.402 -23.217 -16.922 1.00 72.04 O ATOM 266 CB LEU A 19 4.533 -21.651 -14.262 1.00 2.32 C ATOM 267 CG LEU A 19 3.762 -20.625 -13.430 1.00 63.01 C ATOM 268 CD1 LEU A 19 4.611 -20.134 -12.267 1.00 71.24 C ATOM 269 CD2 LEU A 19 3.319 -19.458 -14.300 1.00 4.52 C ATOM 0 H LEU A 19 2.253 -22.547 -14.012 1.00 20.13 H new ATOM 0 HA LEU A 19 3.622 -21.520 -16.204 1.00 65.21 H new ATOM 0 HB2 LEU A 19 4.862 -22.452 -13.600 1.00 2.32 H new ATOM 0 HB3 LEU A 19 5.430 -21.172 -14.653 1.00 2.32 H new ATOM 0 HG LEU A 19 2.873 -21.108 -13.025 1.00 63.01 H new ATOM 0 HD11 LEU A 19 4.046 -19.405 -11.686 1.00 71.24 H new ATOM 0 HD12 LEU A 19 4.878 -20.977 -11.630 1.00 71.24 H new ATOM 0 HD13 LEU A 19 5.519 -19.668 -12.650 1.00 71.24 H new ATOM 0 HD21 LEU A 19 2.772 -18.738 -13.692 1.00 4.52 H new ATOM 0 HD22 LEU A 19 4.194 -18.975 -14.735 1.00 4.52 H new ATOM 0 HD23 LEU A 19 2.673 -19.824 -15.098 1.00 4.52 H new ATOM 281 N SER A 20 4.346 -24.630 -15.525 1.00 52.12 N ATOM 282 CA SER A 20 5.055 -25.810 -16.006 1.00 40.20 C ATOM 283 C SER A 20 4.410 -26.350 -17.279 1.00 23.01 C ATOM 284 O SER A 20 5.073 -26.975 -18.106 1.00 43.44 O ATOM 285 CB SER A 20 5.071 -26.896 -14.928 1.00 41.44 C ATOM 286 OG SER A 20 5.867 -27.998 -15.327 1.00 61.12 O ATOM 0 H SER A 20 3.669 -24.817 -14.785 1.00 52.12 H new ATOM 0 HA SER A 20 6.081 -25.520 -16.234 1.00 40.20 H new ATOM 0 HB2 SER A 20 5.457 -26.483 -13.996 1.00 41.44 H new ATOM 0 HB3 SER A 20 4.053 -27.231 -14.730 1.00 41.44 H new ATOM 0 HG SER A 20 5.862 -28.678 -14.621 1.00 61.12 H new ATOM 292 N MET A 21 3.113 -26.104 -17.428 1.00 33.45 N ATOM 293 CA MET A 21 2.378 -26.565 -18.600 1.00 14.12 C ATOM 294 C MET A 21 2.677 -25.686 -19.810 1.00 5.54 C ATOM 295 O MET A 21 2.668 -26.154 -20.947 1.00 41.01 O ATOM 296 CB MET A 21 0.874 -26.568 -18.317 1.00 1.32 C ATOM 297 CG MET A 21 0.345 -27.916 -17.855 1.00 41.12 C ATOM 298 SD MET A 21 -1.448 -27.930 -17.662 1.00 45.41 S ATOM 299 CE MET A 21 -1.684 -26.507 -16.600 1.00 35.24 C ATOM 0 H MET A 21 2.549 -25.588 -16.752 1.00 33.45 H new ATOM 0 HA MET A 21 2.701 -27.582 -18.823 1.00 14.12 H new ATOM 0 HB2 MET A 21 0.655 -25.820 -17.555 1.00 1.32 H new ATOM 0 HB3 MET A 21 0.342 -26.268 -19.220 1.00 1.32 H new ATOM 0 HG2 MET A 21 0.635 -28.682 -18.575 1.00 41.12 H new ATOM 0 HG3 MET A 21 0.811 -28.178 -16.905 1.00 41.12 H new ATOM 0 HE1 MET A 21 -2.740 -26.414 -16.346 1.00 35.24 H new ATOM 0 HE2 MET A 21 -1.101 -26.633 -15.688 1.00 35.24 H new ATOM 0 HE3 MET A 21 -1.355 -25.607 -17.119 1.00 35.24 H new ATOM 309 N GLY A 22 2.943 -24.408 -19.556 1.00 1.42 N ATOM 310 CA GLY A 22 3.241 -23.484 -20.634 1.00 44.52 C ATOM 311 C GLY A 22 2.551 -22.146 -20.459 1.00 55.32 C ATOM 312 O GLY A 22 2.026 -21.579 -21.418 1.00 61.45 O ATOM 0 H GLY A 22 2.957 -23.997 -18.623 1.00 1.42 H new ATOM 0 HA2 GLY A 22 4.319 -23.329 -20.688 1.00 44.52 H new ATOM 0 HA3 GLY A 22 2.935 -23.926 -21.582 1.00 44.52 H new ATOM 316 N PHE A 23 2.548 -21.639 -19.231 1.00 31.23 N ATOM 317 CA PHE A 23 1.914 -20.360 -18.932 1.00 75.53 C ATOM 318 C PHE A 23 2.832 -19.482 -18.088 1.00 51.53 C ATOM 319 O PHE A 23 3.949 -19.875 -17.752 1.00 34.33 O ATOM 320 CB PHE A 23 0.588 -20.583 -18.201 1.00 2.11 C ATOM 321 CG PHE A 23 -0.446 -21.284 -19.034 1.00 52.13 C ATOM 322 CD1 PHE A 23 -1.275 -20.566 -19.881 1.00 74.32 C ATOM 323 CD2 PHE A 23 -0.590 -22.661 -18.970 1.00 43.45 C ATOM 324 CE1 PHE A 23 -2.228 -21.208 -20.650 1.00 30.32 C ATOM 325 CE2 PHE A 23 -1.540 -23.308 -19.737 1.00 71.10 C ATOM 326 CZ PHE A 23 -2.361 -22.581 -20.577 1.00 11.03 C ATOM 0 H PHE A 23 2.978 -22.095 -18.426 1.00 31.23 H new ATOM 0 HA PHE A 23 1.720 -19.850 -19.875 1.00 75.53 H new ATOM 0 HB2 PHE A 23 0.773 -21.167 -17.299 1.00 2.11 H new ATOM 0 HB3 PHE A 23 0.192 -19.619 -17.881 1.00 2.11 H new ATOM 0 HD1 PHE A 23 -1.176 -19.492 -19.941 1.00 74.32 H new ATOM 0 HD2 PHE A 23 0.047 -23.235 -18.313 1.00 43.45 H new ATOM 0 HE1 PHE A 23 -2.867 -20.637 -21.307 1.00 30.32 H new ATOM 0 HE2 PHE A 23 -1.641 -24.382 -19.680 1.00 71.10 H new ATOM 0 HZ PHE A 23 -3.105 -23.085 -21.175 1.00 11.03 H new ATOM 336 N SER A 24 2.353 -18.289 -17.750 1.00 40.55 N ATOM 337 CA SER A 24 3.132 -17.351 -16.950 1.00 34.13 C ATOM 338 C SER A 24 2.223 -16.526 -16.043 1.00 43.12 C ATOM 339 O SER A 24 1.034 -16.815 -15.908 1.00 23.42 O ATOM 340 CB SER A 24 3.944 -16.425 -17.857 1.00 14.42 C ATOM 341 OG SER A 24 4.592 -17.156 -18.883 1.00 40.41 O ATOM 0 H SER A 24 1.429 -17.949 -18.018 1.00 40.55 H new ATOM 0 HA SER A 24 3.816 -17.925 -16.325 1.00 34.13 H new ATOM 0 HB2 SER A 24 3.287 -15.676 -18.299 1.00 14.42 H new ATOM 0 HB3 SER A 24 4.685 -15.889 -17.264 1.00 14.42 H new ATOM 0 HG SER A 24 5.103 -16.541 -19.450 1.00 40.41 H new ATOM 347 N ASP A 25 2.792 -15.497 -15.425 1.00 22.12 N ATOM 348 CA ASP A 25 2.035 -14.628 -14.531 1.00 70.15 C ATOM 349 C ASP A 25 2.246 -13.161 -14.893 1.00 33.01 C ATOM 350 O ASP A 25 2.302 -12.299 -14.017 1.00 55.40 O ATOM 351 CB ASP A 25 2.446 -14.872 -13.079 1.00 34.35 C ATOM 352 CG ASP A 25 3.944 -14.761 -12.874 1.00 14.13 C ATOM 353 OD1 ASP A 25 4.557 -13.845 -13.461 1.00 54.13 O ATOM 354 OD2 ASP A 25 4.503 -15.589 -12.125 1.00 72.11 O ATOM 0 H ASP A 25 3.775 -15.244 -15.527 1.00 22.12 H new ATOM 0 HA ASP A 25 0.977 -14.864 -14.645 1.00 70.15 H new ATOM 0 HB2 ASP A 25 1.940 -14.152 -12.436 1.00 34.35 H new ATOM 0 HB3 ASP A 25 2.113 -15.863 -12.772 1.00 34.35 H new ATOM 359 N GLU A 26 2.363 -12.887 -16.188 1.00 50.24 N ATOM 360 CA GLU A 26 2.570 -11.524 -16.664 1.00 74.14 C ATOM 361 C GLU A 26 1.523 -10.579 -16.081 1.00 22.35 C ATOM 362 O GLU A 26 0.336 -10.685 -16.386 1.00 21.44 O ATOM 363 CB GLU A 26 2.516 -11.480 -18.193 1.00 32.51 C ATOM 364 CG GLU A 26 1.283 -12.149 -18.778 1.00 0.01 C ATOM 365 CD GLU A 26 1.338 -12.254 -20.290 1.00 2.14 C ATOM 366 OE1 GLU A 26 2.123 -13.082 -20.798 1.00 31.01 O ATOM 367 OE2 GLU A 26 0.598 -11.508 -20.964 1.00 74.41 O ATOM 0 H GLU A 26 2.318 -13.590 -16.926 1.00 50.24 H new ATOM 0 HA GLU A 26 3.555 -11.197 -16.332 1.00 74.14 H new ATOM 0 HB2 GLU A 26 2.544 -10.440 -18.519 1.00 32.51 H new ATOM 0 HB3 GLU A 26 3.406 -11.964 -18.594 1.00 32.51 H new ATOM 0 HG2 GLU A 26 1.179 -13.147 -18.352 1.00 0.01 H new ATOM 0 HG3 GLU A 26 0.396 -11.585 -18.489 1.00 0.01 H new ATOM 374 N GLY A 27 1.974 -9.655 -15.238 1.00 14.43 N ATOM 375 CA GLY A 27 1.064 -8.705 -14.624 1.00 4.15 C ATOM 376 C GLY A 27 0.356 -9.280 -13.413 1.00 2.21 C ATOM 377 O GLY A 27 0.411 -8.709 -12.324 1.00 74.42 O ATOM 0 H GLY A 27 2.952 -9.547 -14.969 1.00 14.43 H new ATOM 0 HA2 GLY A 27 1.619 -7.815 -14.328 1.00 4.15 H new ATOM 0 HA3 GLY A 27 0.323 -8.390 -15.358 1.00 4.15 H new ATOM 381 N GLY A 28 -0.312 -10.413 -13.603 1.00 75.30 N ATOM 382 CA GLY A 28 -1.027 -11.046 -12.509 1.00 44.33 C ATOM 383 C GLY A 28 -2.336 -11.666 -12.954 1.00 14.33 C ATOM 384 O GLY A 28 -3.376 -11.447 -12.333 1.00 15.05 O ATOM 0 H GLY A 28 -0.371 -10.905 -14.495 1.00 75.30 H new ATOM 0 HA2 GLY A 28 -0.397 -11.816 -12.064 1.00 44.33 H new ATOM 0 HA3 GLY A 28 -1.224 -10.307 -11.732 1.00 44.33 H new ATOM 388 N TRP A 29 -2.287 -12.439 -14.032 1.00 22.41 N ATOM 389 CA TRP A 29 -3.480 -13.092 -14.560 1.00 2.31 C ATOM 390 C TRP A 29 -3.613 -14.508 -14.012 1.00 72.33 C ATOM 391 O TRP A 29 -4.695 -15.096 -14.040 1.00 74.12 O ATOM 392 CB TRP A 29 -3.434 -13.125 -16.088 1.00 42.44 C ATOM 393 CG TRP A 29 -2.488 -14.152 -16.632 1.00 70.32 C ATOM 394 CD1 TRP A 29 -1.147 -14.002 -16.842 1.00 61.31 C ATOM 395 CD2 TRP A 29 -2.813 -15.487 -17.037 1.00 4.23 C ATOM 396 NE1 TRP A 29 -0.618 -15.163 -17.353 1.00 33.22 N ATOM 397 CE2 TRP A 29 -1.619 -16.089 -17.481 1.00 33.43 C ATOM 398 CE3 TRP A 29 -3.994 -16.232 -17.065 1.00 54.01 C ATOM 399 CZ2 TRP A 29 -1.577 -17.400 -17.948 1.00 22.31 C ATOM 400 CZ3 TRP A 29 -3.951 -17.533 -17.529 1.00 43.23 C ATOM 401 CH2 TRP A 29 -2.749 -18.107 -17.965 1.00 2.42 C ATOM 0 H TRP A 29 -1.434 -12.629 -14.558 1.00 22.41 H new ATOM 0 HA TRP A 29 -4.350 -12.517 -14.242 1.00 2.31 H new ATOM 0 HB2 TRP A 29 -4.435 -13.325 -16.470 1.00 42.44 H new ATOM 0 HB3 TRP A 29 -3.143 -12.142 -16.457 1.00 42.44 H new ATOM 0 HD1 TRP A 29 -0.585 -13.103 -16.637 1.00 61.31 H new ATOM 0 HE1 TRP A 29 0.361 -15.311 -17.597 1.00 33.22 H new ATOM 0 HE3 TRP A 29 -4.925 -15.799 -16.730 1.00 54.01 H new ATOM 0 HZ2 TRP A 29 -0.652 -17.844 -18.285 1.00 22.31 H new ATOM 0 HZ3 TRP A 29 -4.859 -18.117 -17.556 1.00 43.23 H new ATOM 0 HH2 TRP A 29 -2.747 -19.127 -18.321 1.00 2.42 H new ATOM 412 N LEU A 30 -2.508 -15.052 -13.515 1.00 30.04 N ATOM 413 CA LEU A 30 -2.502 -16.401 -12.960 1.00 30.23 C ATOM 414 C LEU A 30 -2.482 -16.363 -11.435 1.00 0.30 C ATOM 415 O LEU A 30 -2.424 -17.402 -10.777 1.00 34.10 O ATOM 416 CB LEU A 30 -1.293 -17.181 -13.477 1.00 65.55 C ATOM 417 CG LEU A 30 -1.381 -18.704 -13.373 1.00 33.42 C ATOM 418 CD1 LEU A 30 -2.527 -19.232 -14.223 1.00 24.01 C ATOM 419 CD2 LEU A 30 -0.066 -19.345 -13.790 1.00 63.31 C ATOM 0 H LEU A 30 -1.604 -14.580 -13.485 1.00 30.04 H new ATOM 0 HA LEU A 30 -3.415 -16.903 -13.281 1.00 30.23 H new ATOM 0 HB2 LEU A 30 -1.136 -16.917 -14.523 1.00 65.55 H new ATOM 0 HB3 LEU A 30 -0.411 -16.850 -12.929 1.00 65.55 H new ATOM 0 HG LEU A 30 -1.576 -18.967 -12.333 1.00 33.42 H new ATOM 0 HD11 LEU A 30 -2.574 -20.318 -14.136 1.00 24.01 H new ATOM 0 HD12 LEU A 30 -3.466 -18.799 -13.877 1.00 24.01 H new ATOM 0 HD13 LEU A 30 -2.363 -18.958 -15.265 1.00 24.01 H new ATOM 0 HD21 LEU A 30 -0.148 -20.429 -13.709 1.00 63.31 H new ATOM 0 HD22 LEU A 30 0.160 -19.074 -14.821 1.00 63.31 H new ATOM 0 HD23 LEU A 30 0.733 -18.992 -13.139 1.00 63.31 H new ATOM 431 N THR A 31 -2.532 -15.157 -10.878 1.00 1.43 N ATOM 432 CA THR A 31 -2.521 -14.982 -9.431 1.00 25.22 C ATOM 433 C THR A 31 -3.938 -14.927 -8.873 1.00 21.25 C ATOM 434 O THR A 31 -4.159 -15.179 -7.688 1.00 22.40 O ATOM 435 CB THR A 31 -1.771 -13.699 -9.026 1.00 12.24 C ATOM 436 OG1 THR A 31 -1.784 -13.553 -7.601 1.00 62.22 O ATOM 437 CG2 THR A 31 -2.405 -12.476 -9.671 1.00 45.42 C ATOM 0 H THR A 31 -2.581 -14.287 -11.408 1.00 1.43 H new ATOM 0 HA THR A 31 -2.002 -15.844 -9.012 1.00 25.22 H new ATOM 0 HB THR A 31 -0.741 -13.781 -9.373 1.00 12.24 H new ATOM 0 HG1 THR A 31 -1.304 -12.736 -7.351 1.00 62.22 H new ATOM 0 HG21 THR A 31 -1.859 -11.582 -9.371 1.00 45.42 H new ATOM 0 HG22 THR A 31 -2.368 -12.576 -10.756 1.00 45.42 H new ATOM 0 HG23 THR A 31 -3.443 -12.392 -9.349 1.00 45.42 H new ATOM 445 N ARG A 32 -4.895 -14.597 -9.733 1.00 14.41 N ATOM 446 CA ARG A 32 -6.292 -14.508 -9.325 1.00 32.24 C ATOM 447 C ARG A 32 -7.148 -15.512 -10.092 1.00 45.14 C ATOM 448 O ARG A 32 -8.187 -15.958 -9.606 1.00 35.12 O ATOM 449 CB ARG A 32 -6.823 -13.091 -9.551 1.00 30.45 C ATOM 450 CG ARG A 32 -6.007 -12.017 -8.851 1.00 12.41 C ATOM 451 CD ARG A 32 -6.655 -11.588 -7.543 1.00 63.53 C ATOM 452 NE ARG A 32 -6.921 -10.153 -7.509 1.00 12.04 N ATOM 453 CZ ARG A 32 -7.964 -9.584 -8.104 1.00 64.41 C ATOM 454 NH1 ARG A 32 -8.833 -10.326 -8.776 1.00 71.12 N ATOM 455 NH2 ARG A 32 -8.138 -8.271 -8.027 1.00 72.34 N ATOM 0 H ARG A 32 -4.729 -14.387 -10.717 1.00 14.41 H new ATOM 0 HA ARG A 32 -6.349 -14.745 -8.263 1.00 32.24 H new ATOM 0 HB2 ARG A 32 -6.839 -12.884 -10.621 1.00 30.45 H new ATOM 0 HB3 ARG A 32 -7.854 -13.038 -9.201 1.00 30.45 H new ATOM 0 HG2 ARG A 32 -5.002 -12.392 -8.655 1.00 12.41 H new ATOM 0 HG3 ARG A 32 -5.902 -11.153 -9.507 1.00 12.41 H new ATOM 0 HD2 ARG A 32 -7.589 -12.133 -7.405 1.00 63.53 H new ATOM 0 HD3 ARG A 32 -6.004 -11.856 -6.711 1.00 63.53 H new ATOM 0 HE ARG A 32 -6.270 -9.554 -7.001 1.00 12.04 H new ATOM 0 HH11 ARG A 32 -8.702 -11.336 -8.837 1.00 71.12 H new ATOM 0 HH12 ARG A 32 -9.633 -9.887 -9.232 1.00 71.12 H new ATOM 0 HH21 ARG A 32 -7.471 -7.698 -7.511 1.00 72.34 H new ATOM 0 HH22 ARG A 32 -8.939 -7.835 -8.484 1.00 72.34 H new ATOM 469 N LEU A 33 -6.703 -15.862 -11.294 1.00 74.33 N ATOM 470 CA LEU A 33 -7.428 -16.813 -12.130 1.00 71.15 C ATOM 471 C LEU A 33 -7.745 -18.089 -11.356 1.00 45.50 C ATOM 472 O LEU A 33 -8.889 -18.543 -11.328 1.00 12.43 O ATOM 473 CB LEU A 33 -6.611 -17.150 -13.379 1.00 31.30 C ATOM 474 CG LEU A 33 -6.999 -18.438 -14.107 1.00 5.00 C ATOM 475 CD1 LEU A 33 -8.477 -18.426 -14.463 1.00 10.21 C ATOM 476 CD2 LEU A 33 -6.149 -18.621 -15.356 1.00 42.21 C ATOM 0 H LEU A 33 -5.845 -15.502 -11.711 1.00 74.33 H new ATOM 0 HA LEU A 33 -8.368 -16.351 -12.431 1.00 71.15 H new ATOM 0 HB2 LEU A 33 -6.697 -16.320 -14.080 1.00 31.30 H new ATOM 0 HB3 LEU A 33 -5.561 -17.219 -13.094 1.00 31.30 H new ATOM 0 HG LEU A 33 -6.815 -19.280 -13.439 1.00 5.00 H new ATOM 0 HD11 LEU A 33 -8.734 -19.350 -14.980 1.00 10.21 H new ATOM 0 HD12 LEU A 33 -9.070 -18.343 -13.552 1.00 10.21 H new ATOM 0 HD13 LEU A 33 -8.688 -17.576 -15.112 1.00 10.21 H new ATOM 0 HD21 LEU A 33 -6.439 -19.542 -15.861 1.00 42.21 H new ATOM 0 HD22 LEU A 33 -6.302 -17.776 -16.027 1.00 42.21 H new ATOM 0 HD23 LEU A 33 -5.097 -18.676 -15.075 1.00 42.21 H new ATOM 488 N LEU A 34 -6.724 -18.661 -10.727 1.00 50.01 N ATOM 489 CA LEU A 34 -6.893 -19.884 -9.949 1.00 53.44 C ATOM 490 C LEU A 34 -7.861 -19.663 -8.791 1.00 50.42 C ATOM 491 O LEU A 34 -8.758 -20.472 -8.558 1.00 13.25 O ATOM 492 CB LEU A 34 -5.542 -20.363 -9.416 1.00 33.04 C ATOM 493 CG LEU A 34 -4.605 -21.003 -10.440 1.00 61.50 C ATOM 494 CD1 LEU A 34 -5.321 -22.108 -11.201 1.00 61.32 C ATOM 495 CD2 LEU A 34 -4.067 -19.953 -11.401 1.00 34.10 C ATOM 0 H LEU A 34 -5.771 -18.298 -10.740 1.00 50.01 H new ATOM 0 HA LEU A 34 -7.309 -20.649 -10.605 1.00 53.44 H new ATOM 0 HB2 LEU A 34 -5.029 -19.513 -8.966 1.00 33.04 H new ATOM 0 HB3 LEU A 34 -5.723 -21.084 -8.619 1.00 33.04 H new ATOM 0 HG LEU A 34 -3.763 -21.444 -9.907 1.00 61.50 H new ATOM 0 HD11 LEU A 34 -4.638 -22.552 -11.926 1.00 61.32 H new ATOM 0 HD12 LEU A 34 -5.656 -22.874 -10.501 1.00 61.32 H new ATOM 0 HD13 LEU A 34 -6.183 -21.691 -11.722 1.00 61.32 H new ATOM 0 HD21 LEU A 34 -3.402 -20.427 -12.123 1.00 34.10 H new ATOM 0 HD22 LEU A 34 -4.897 -19.482 -11.927 1.00 34.10 H new ATOM 0 HD23 LEU A 34 -3.516 -19.197 -10.842 1.00 34.10 H new ATOM 507 N GLN A 35 -7.673 -18.561 -8.072 1.00 20.14 N ATOM 508 CA GLN A 35 -8.531 -18.234 -6.939 1.00 3.41 C ATOM 509 C GLN A 35 -9.999 -18.228 -7.352 1.00 1.43 C ATOM 510 O GLN A 35 -10.875 -18.608 -6.575 1.00 34.41 O ATOM 511 CB GLN A 35 -8.146 -16.872 -6.358 1.00 54.31 C ATOM 512 CG GLN A 35 -6.785 -16.861 -5.681 1.00 74.11 C ATOM 513 CD GLN A 35 -6.281 -15.458 -5.407 1.00 64.13 C ATOM 514 OE1 GLN A 35 -6.765 -14.487 -5.990 1.00 24.14 O ATOM 515 NE2 GLN A 35 -5.302 -15.344 -4.517 1.00 13.03 N ATOM 0 H GLN A 35 -6.935 -17.880 -8.253 1.00 20.14 H new ATOM 0 HA GLN A 35 -8.391 -18.999 -6.176 1.00 3.41 H new ATOM 0 HB2 GLN A 35 -8.151 -16.131 -7.157 1.00 54.31 H new ATOM 0 HB3 GLN A 35 -8.904 -16.567 -5.636 1.00 54.31 H new ATOM 0 HG2 GLN A 35 -6.846 -17.411 -4.742 1.00 74.11 H new ATOM 0 HG3 GLN A 35 -6.066 -17.385 -6.311 1.00 74.11 H new ATOM 0 HE21 GLN A 35 -4.931 -16.176 -4.058 1.00 13.03 H new ATOM 0 HE22 GLN A 35 -4.921 -14.425 -4.293 1.00 13.03 H new ATOM 524 N THR A 36 -10.262 -17.792 -8.580 1.00 65.42 N ATOM 525 CA THR A 36 -11.623 -17.735 -9.096 1.00 34.11 C ATOM 526 C THR A 36 -12.120 -19.121 -9.493 1.00 2.23 C ATOM 527 O THR A 36 -13.324 -19.353 -9.602 1.00 0.22 O ATOM 528 CB THR A 36 -11.724 -16.798 -10.314 1.00 42.02 C ATOM 529 OG1 THR A 36 -10.415 -16.510 -10.820 1.00 15.22 O ATOM 530 CG2 THR A 36 -12.426 -15.501 -9.943 1.00 15.12 C ATOM 0 H THR A 36 -9.549 -17.473 -9.236 1.00 65.42 H new ATOM 0 HA THR A 36 -12.248 -17.344 -8.293 1.00 34.11 H new ATOM 0 HB THR A 36 -12.309 -17.301 -11.084 1.00 42.02 H new ATOM 0 HG1 THR A 36 -10.087 -17.277 -11.334 1.00 15.22 H new ATOM 0 HG21 THR A 36 -12.485 -14.856 -10.819 1.00 15.12 H new ATOM 0 HG22 THR A 36 -13.432 -15.721 -9.586 1.00 15.12 H new ATOM 0 HG23 THR A 36 -11.865 -14.995 -9.157 1.00 15.12 H new ATOM 538 N LYS A 37 -11.185 -20.040 -9.707 1.00 63.10 N ATOM 539 CA LYS A 37 -11.526 -21.405 -10.090 1.00 14.20 C ATOM 540 C LYS A 37 -11.301 -22.368 -8.929 1.00 71.31 C ATOM 541 O LYS A 37 -11.289 -23.585 -9.113 1.00 44.54 O ATOM 542 CB LYS A 37 -10.694 -21.841 -11.298 1.00 21.23 C ATOM 543 CG LYS A 37 -10.873 -20.949 -12.514 1.00 71.41 C ATOM 544 CD LYS A 37 -12.336 -20.833 -12.909 1.00 44.24 C ATOM 545 CE LYS A 37 -12.489 -20.484 -14.382 1.00 2.11 C ATOM 546 NZ LYS A 37 -13.762 -21.011 -14.947 1.00 43.22 N ATOM 0 H LYS A 37 -10.184 -19.864 -9.622 1.00 63.10 H new ATOM 0 HA LYS A 37 -12.582 -21.428 -10.358 1.00 14.20 H new ATOM 0 HB2 LYS A 37 -9.641 -21.852 -11.018 1.00 21.23 H new ATOM 0 HB3 LYS A 37 -10.964 -22.863 -11.565 1.00 21.23 H new ATOM 0 HG2 LYS A 37 -10.473 -19.958 -12.301 1.00 71.41 H new ATOM 0 HG3 LYS A 37 -10.300 -21.352 -13.349 1.00 71.41 H new ATOM 0 HD2 LYS A 37 -12.846 -21.774 -12.702 1.00 44.24 H new ATOM 0 HD3 LYS A 37 -12.819 -20.068 -12.301 1.00 44.24 H new ATOM 0 HE2 LYS A 37 -12.458 -19.401 -14.504 1.00 2.11 H new ATOM 0 HE3 LYS A 37 -11.647 -20.892 -14.941 1.00 2.11 H new ATOM 0 HZ1 LYS A 37 -13.829 -20.752 -15.952 1.00 43.22 H new ATOM 0 HZ2 LYS A 37 -13.781 -22.047 -14.854 1.00 43.22 H new ATOM 0 HZ3 LYS A 37 -14.567 -20.602 -14.430 1.00 43.22 H new ATOM 560 N ASN A 38 -11.125 -21.816 -7.733 1.00 42.22 N ATOM 561 CA ASN A 38 -10.901 -22.627 -6.542 1.00 70.00 C ATOM 562 C ASN A 38 -9.622 -23.448 -6.675 1.00 71.04 C ATOM 563 O ASN A 38 -9.585 -24.623 -6.310 1.00 75.32 O ATOM 564 CB ASN A 38 -12.093 -23.555 -6.300 1.00 52.02 C ATOM 565 CG ASN A 38 -13.422 -22.847 -6.479 1.00 74.33 C ATOM 566 OD1 ASN A 38 -13.826 -22.040 -5.642 1.00 50.45 O ATOM 567 ND2 ASN A 38 -14.110 -23.149 -7.575 1.00 10.53 N ATOM 0 H ASN A 38 -11.133 -20.810 -7.563 1.00 42.22 H new ATOM 0 HA ASN A 38 -10.793 -21.955 -5.691 1.00 70.00 H new ATOM 0 HB2 ASN A 38 -12.038 -24.399 -6.988 1.00 52.02 H new ATOM 0 HB3 ASN A 38 -12.034 -23.962 -5.291 1.00 52.02 H new ATOM 0 HD21 ASN A 38 -15.012 -22.706 -7.749 1.00 10.53 H new ATOM 0 HD22 ASN A 38 -13.736 -23.824 -8.242 1.00 10.53 H new ATOM 574 N TYR A 39 -8.575 -22.821 -7.200 1.00 53.02 N ATOM 575 CA TYR A 39 -7.295 -23.493 -7.384 1.00 24.43 C ATOM 576 C TYR A 39 -7.449 -24.729 -8.266 1.00 12.52 C ATOM 577 O TYR A 39 -7.055 -25.831 -7.884 1.00 55.13 O ATOM 578 CB TYR A 39 -6.705 -23.891 -6.029 1.00 42.34 C ATOM 579 CG TYR A 39 -6.831 -22.815 -4.975 1.00 1.42 C ATOM 580 CD1 TYR A 39 -6.352 -21.530 -5.204 1.00 73.42 C ATOM 581 CD2 TYR A 39 -7.428 -23.082 -3.749 1.00 4.10 C ATOM 582 CE1 TYR A 39 -6.465 -20.544 -4.243 1.00 64.05 C ATOM 583 CE2 TYR A 39 -7.546 -22.101 -2.783 1.00 65.50 C ATOM 584 CZ TYR A 39 -7.062 -20.834 -3.035 1.00 34.32 C ATOM 585 OH TYR A 39 -7.177 -19.855 -2.075 1.00 23.34 O ATOM 0 H TYR A 39 -8.588 -21.848 -7.506 1.00 53.02 H new ATOM 0 HA TYR A 39 -6.617 -22.798 -7.879 1.00 24.43 H new ATOM 0 HB2 TYR A 39 -7.203 -24.794 -5.676 1.00 42.34 H new ATOM 0 HB3 TYR A 39 -5.652 -24.139 -6.159 1.00 42.34 H new ATOM 0 HD1 TYR A 39 -5.884 -21.299 -6.149 1.00 73.42 H new ATOM 0 HD2 TYR A 39 -7.806 -24.073 -3.548 1.00 4.10 H new ATOM 0 HE1 TYR A 39 -6.087 -19.551 -4.437 1.00 64.05 H new ATOM 0 HE2 TYR A 39 -8.015 -22.325 -1.836 1.00 65.50 H new ATOM 0 HH TYR A 39 -7.622 -20.224 -1.284 1.00 23.34 H new ATOM 595 N ASP A 40 -8.025 -24.535 -9.447 1.00 62.13 N ATOM 596 CA ASP A 40 -8.231 -25.632 -10.386 1.00 42.22 C ATOM 597 C ASP A 40 -7.243 -25.547 -11.546 1.00 14.01 C ATOM 598 O ASP A 40 -6.830 -24.457 -11.943 1.00 60.33 O ATOM 599 CB ASP A 40 -9.665 -25.613 -10.918 1.00 64.34 C ATOM 600 CG ASP A 40 -10.553 -26.625 -10.223 1.00 34.42 C ATOM 601 OD1 ASP A 40 -10.067 -27.737 -9.927 1.00 13.35 O ATOM 602 OD2 ASP A 40 -11.736 -26.307 -9.976 1.00 5.35 O ATOM 0 H ASP A 40 -8.358 -23.629 -9.777 1.00 62.13 H new ATOM 0 HA ASP A 40 -8.061 -26.569 -9.856 1.00 42.22 H new ATOM 0 HB2 ASP A 40 -10.085 -24.616 -10.788 1.00 64.34 H new ATOM 0 HB3 ASP A 40 -9.655 -25.817 -11.989 1.00 64.34 H new ATOM 607 N ILE A 41 -6.869 -26.703 -12.083 1.00 71.13 N ATOM 608 CA ILE A 41 -5.930 -26.759 -13.197 1.00 55.10 C ATOM 609 C ILE A 41 -6.658 -26.979 -14.519 1.00 13.51 C ATOM 610 O ILE A 41 -6.205 -26.530 -15.571 1.00 72.11 O ATOM 611 CB ILE A 41 -4.893 -27.880 -13.003 1.00 24.21 C ATOM 612 CG1 ILE A 41 -4.492 -27.985 -11.530 1.00 2.40 C ATOM 613 CG2 ILE A 41 -3.671 -27.627 -13.873 1.00 62.44 C ATOM 614 CD1 ILE A 41 -3.961 -26.690 -10.955 1.00 31.00 C ATOM 0 H ILE A 41 -7.201 -27.613 -11.765 1.00 71.13 H new ATOM 0 HA ILE A 41 -5.415 -25.799 -13.224 1.00 55.10 H new ATOM 0 HB ILE A 41 -5.342 -28.826 -13.306 1.00 24.21 H new ATOM 0 HG12 ILE A 41 -5.357 -28.304 -10.948 1.00 2.40 H new ATOM 0 HG13 ILE A 41 -3.732 -28.759 -11.423 1.00 2.40 H new ATOM 0 HG21 ILE A 41 -2.947 -28.428 -13.725 1.00 62.44 H new ATOM 0 HG22 ILE A 41 -3.970 -27.597 -14.921 1.00 62.44 H new ATOM 0 HG23 ILE A 41 -3.219 -26.674 -13.598 1.00 62.44 H new ATOM 0 HD11 ILE A 41 -3.697 -26.838 -9.908 1.00 31.00 H new ATOM 0 HD12 ILE A 41 -3.077 -26.380 -11.512 1.00 31.00 H new ATOM 0 HD13 ILE A 41 -4.726 -25.918 -11.030 1.00 31.00 H new ATOM 626 N GLY A 42 -7.792 -27.671 -14.456 1.00 42.04 N ATOM 627 CA GLY A 42 -8.566 -27.937 -15.655 1.00 2.31 C ATOM 628 C GLY A 42 -9.476 -26.783 -16.025 1.00 12.42 C ATOM 629 O GLY A 42 -9.933 -26.684 -17.163 1.00 73.11 O ATOM 0 H GLY A 42 -8.188 -28.052 -13.597 1.00 42.04 H new ATOM 0 HA2 GLY A 42 -7.888 -28.141 -16.484 1.00 2.31 H new ATOM 0 HA3 GLY A 42 -9.166 -28.835 -15.505 1.00 2.31 H new ATOM 633 N ALA A 43 -9.742 -25.908 -15.060 1.00 42.22 N ATOM 634 CA ALA A 43 -10.603 -24.755 -15.290 1.00 54.15 C ATOM 635 C ALA A 43 -9.794 -23.548 -15.752 1.00 3.24 C ATOM 636 O ALA A 43 -10.258 -22.752 -16.568 1.00 23.41 O ATOM 637 CB ALA A 43 -11.384 -24.419 -14.028 1.00 44.43 C ATOM 0 H ALA A 43 -9.373 -25.976 -14.111 1.00 42.22 H new ATOM 0 HA ALA A 43 -11.307 -25.011 -16.082 1.00 54.15 H new ATOM 0 HB1 ALA A 43 -12.023 -23.556 -14.214 1.00 44.43 H new ATOM 0 HB2 ALA A 43 -12.000 -25.272 -13.744 1.00 44.43 H new ATOM 0 HB3 ALA A 43 -10.689 -24.188 -13.221 1.00 44.43 H new ATOM 643 N ALA A 44 -8.581 -23.417 -15.223 1.00 35.24 N ATOM 644 CA ALA A 44 -7.707 -22.308 -15.581 1.00 50.53 C ATOM 645 C ALA A 44 -7.041 -22.548 -16.932 1.00 12.30 C ATOM 646 O ALA A 44 -6.469 -21.632 -17.525 1.00 73.24 O ATOM 647 CB ALA A 44 -6.655 -22.094 -14.503 1.00 33.54 C ATOM 0 H ALA A 44 -8.182 -24.066 -14.545 1.00 35.24 H new ATOM 0 HA ALA A 44 -8.318 -21.409 -15.660 1.00 50.53 H new ATOM 0 HB1 ALA A 44 -6.009 -21.262 -14.785 1.00 33.54 H new ATOM 0 HB2 ALA A 44 -7.145 -21.868 -13.556 1.00 33.54 H new ATOM 0 HB3 ALA A 44 -6.056 -22.998 -14.395 1.00 33.54 H new ATOM 653 N LEU A 45 -7.118 -23.784 -17.413 1.00 11.33 N ATOM 654 CA LEU A 45 -6.522 -24.145 -18.694 1.00 41.42 C ATOM 655 C LEU A 45 -7.380 -23.647 -19.853 1.00 63.23 C ATOM 656 O LEU A 45 -6.881 -23.425 -20.957 1.00 13.02 O ATOM 657 CB LEU A 45 -6.347 -25.661 -18.788 1.00 61.45 C ATOM 658 CG LEU A 45 -5.020 -26.217 -18.271 1.00 20.43 C ATOM 659 CD1 LEU A 45 -5.078 -27.734 -18.174 1.00 13.15 C ATOM 660 CD2 LEU A 45 -3.872 -25.783 -19.170 1.00 52.53 C ATOM 0 H LEU A 45 -7.587 -24.553 -16.935 1.00 11.33 H new ATOM 0 HA LEU A 45 -5.544 -23.668 -18.759 1.00 41.42 H new ATOM 0 HB2 LEU A 45 -7.157 -26.135 -18.234 1.00 61.45 H new ATOM 0 HB3 LEU A 45 -6.459 -25.956 -19.831 1.00 61.45 H new ATOM 0 HG LEU A 45 -4.845 -25.815 -17.273 1.00 20.43 H new ATOM 0 HD11 LEU A 45 -4.125 -28.112 -17.804 1.00 13.15 H new ATOM 0 HD12 LEU A 45 -5.874 -28.025 -17.488 1.00 13.15 H new ATOM 0 HD13 LEU A 45 -5.277 -28.154 -19.160 1.00 13.15 H new ATOM 0 HD21 LEU A 45 -2.936 -26.188 -18.786 1.00 52.53 H new ATOM 0 HD22 LEU A 45 -4.041 -26.155 -20.181 1.00 52.53 H new ATOM 0 HD23 LEU A 45 -3.816 -24.695 -19.188 1.00 52.53 H new ATOM 672 N ASP A 46 -8.671 -23.473 -19.594 1.00 41.23 N ATOM 673 CA ASP A 46 -9.598 -22.998 -20.615 1.00 31.10 C ATOM 674 C ASP A 46 -9.977 -21.541 -20.370 1.00 1.14 C ATOM 675 O ASP A 46 -11.034 -21.081 -20.803 1.00 0.12 O ATOM 676 CB ASP A 46 -10.856 -23.868 -20.636 1.00 63.33 C ATOM 677 CG ASP A 46 -11.188 -24.372 -22.027 1.00 64.21 C ATOM 678 OD1 ASP A 46 -10.428 -25.214 -22.551 1.00 4.14 O ATOM 679 OD2 ASP A 46 -12.208 -23.926 -22.592 1.00 2.43 O ATOM 0 H ASP A 46 -9.100 -23.654 -18.686 1.00 41.23 H new ATOM 0 HA ASP A 46 -9.101 -23.067 -21.582 1.00 31.10 H new ATOM 0 HB2 ASP A 46 -10.717 -24.718 -19.968 1.00 63.33 H new ATOM 0 HB3 ASP A 46 -11.698 -23.293 -20.250 1.00 63.33 H new ATOM 684 N THR A 47 -9.107 -20.818 -19.671 1.00 31.25 N ATOM 685 CA THR A 47 -9.351 -19.414 -19.365 1.00 61.13 C ATOM 686 C THR A 47 -8.396 -18.510 -20.136 1.00 51.14 C ATOM 687 O THR A 47 -8.327 -17.307 -19.885 1.00 0.51 O ATOM 688 CB THR A 47 -9.202 -19.133 -17.858 1.00 43.22 C ATOM 689 OG1 THR A 47 -9.774 -20.205 -17.101 1.00 3.13 O ATOM 690 CG2 THR A 47 -9.878 -17.823 -17.483 1.00 3.33 C ATOM 0 H THR A 47 -8.227 -21.182 -19.306 1.00 31.25 H new ATOM 0 HA THR A 47 -10.376 -19.198 -19.667 1.00 61.13 H new ATOM 0 HB THR A 47 -8.139 -19.054 -17.629 1.00 43.22 H new ATOM 0 HG1 THR A 47 -9.370 -21.054 -17.379 1.00 3.13 H new ATOM 0 HG21 THR A 47 -9.760 -17.646 -16.414 1.00 3.33 H new ATOM 0 HG22 THR A 47 -9.420 -17.005 -18.039 1.00 3.33 H new ATOM 0 HG23 THR A 47 -10.939 -17.878 -17.726 1.00 3.33 H new ATOM 698 N ILE A 48 -7.662 -19.097 -21.076 1.00 55.51 N ATOM 699 CA ILE A 48 -6.713 -18.342 -21.885 1.00 70.30 C ATOM 700 C ILE A 48 -7.084 -18.398 -23.363 1.00 61.41 C ATOM 701 O ILE A 48 -6.778 -17.481 -24.124 1.00 62.24 O ATOM 702 CB ILE A 48 -5.277 -18.871 -21.707 1.00 54.21 C ATOM 703 CG1 ILE A 48 -5.114 -19.513 -20.328 1.00 12.11 C ATOM 704 CG2 ILE A 48 -4.271 -17.745 -21.896 1.00 35.13 C ATOM 705 CD1 ILE A 48 -5.459 -20.986 -20.302 1.00 40.54 C ATOM 0 H ILE A 48 -7.706 -20.092 -21.296 1.00 55.51 H new ATOM 0 HA ILE A 48 -6.756 -17.309 -21.541 1.00 70.30 H new ATOM 0 HB ILE A 48 -5.089 -19.631 -22.465 1.00 54.21 H new ATOM 0 HG12 ILE A 48 -4.084 -19.384 -19.995 1.00 12.11 H new ATOM 0 HG13 ILE A 48 -5.748 -18.987 -19.614 1.00 12.11 H new ATOM 0 HG21 ILE A 48 -3.261 -18.134 -21.767 1.00 35.13 H new ATOM 0 HG22 ILE A 48 -4.375 -17.329 -22.898 1.00 35.13 H new ATOM 0 HG23 ILE A 48 -4.456 -16.964 -21.158 1.00 35.13 H new ATOM 0 HD11 ILE A 48 -5.320 -21.374 -19.293 1.00 40.54 H new ATOM 0 HD12 ILE A 48 -6.498 -21.122 -20.604 1.00 40.54 H new ATOM 0 HD13 ILE A 48 -4.808 -21.524 -20.991 1.00 40.54 H new ATOM 717 N GLN A 49 -7.746 -19.480 -23.761 1.00 0.02 N ATOM 718 CA GLN A 49 -8.160 -19.655 -25.148 1.00 42.40 C ATOM 719 C GLN A 49 -8.923 -18.432 -25.647 1.00 2.24 C ATOM 720 O GLN A 49 -8.897 -18.114 -26.836 1.00 0.12 O ATOM 721 CB GLN A 49 -9.029 -20.905 -25.290 1.00 21.45 C ATOM 722 CG GLN A 49 -8.316 -22.189 -24.896 1.00 31.20 C ATOM 723 CD GLN A 49 -8.387 -23.251 -25.976 1.00 15.13 C ATOM 724 OE1 GLN A 49 -9.409 -23.403 -26.646 1.00 70.22 O ATOM 725 NE2 GLN A 49 -7.300 -23.992 -26.150 1.00 62.31 N ATOM 0 H GLN A 49 -8.007 -20.248 -23.143 1.00 0.02 H new ATOM 0 HA GLN A 49 -7.263 -19.774 -25.756 1.00 42.40 H new ATOM 0 HB2 GLN A 49 -9.920 -20.790 -24.673 1.00 21.45 H new ATOM 0 HB3 GLN A 49 -9.365 -20.988 -26.323 1.00 21.45 H new ATOM 0 HG2 GLN A 49 -7.271 -21.968 -24.678 1.00 31.20 H new ATOM 0 HG3 GLN A 49 -8.758 -22.579 -23.979 1.00 31.20 H new ATOM 0 HE21 GLN A 49 -6.475 -23.831 -25.572 1.00 62.31 H new ATOM 0 HE22 GLN A 49 -7.289 -24.722 -26.862 1.00 62.31 H new ATOM 734 N TYR A 50 -9.601 -17.750 -24.730 1.00 73.24 N ATOM 735 CA TYR A 50 -10.374 -16.564 -25.078 1.00 13.44 C ATOM 736 C TYR A 50 -10.555 -15.657 -23.864 1.00 42.31 C ATOM 737 O TYR A 50 -10.470 -14.433 -23.971 1.00 75.42 O ATOM 738 CB TYR A 50 -11.741 -16.965 -25.636 1.00 44.32 C ATOM 739 CG TYR A 50 -12.576 -17.774 -24.670 1.00 62.21 C ATOM 740 CD1 TYR A 50 -12.384 -19.143 -24.533 1.00 24.33 C ATOM 741 CD2 TYR A 50 -13.557 -17.169 -23.894 1.00 22.32 C ATOM 742 CE1 TYR A 50 -13.145 -19.887 -23.652 1.00 10.41 C ATOM 743 CE2 TYR A 50 -14.322 -17.905 -23.009 1.00 40.42 C ATOM 744 CZ TYR A 50 -14.113 -19.263 -22.892 1.00 43.12 C ATOM 745 OH TYR A 50 -14.872 -20.000 -22.013 1.00 12.44 O ATOM 0 H TYR A 50 -9.631 -17.998 -23.741 1.00 73.24 H new ATOM 0 HA TYR A 50 -9.824 -16.015 -25.842 1.00 13.44 H new ATOM 0 HB2 TYR A 50 -12.290 -16.064 -25.912 1.00 44.32 H new ATOM 0 HB3 TYR A 50 -11.596 -17.542 -26.549 1.00 44.32 H new ATOM 0 HD1 TYR A 50 -11.627 -19.634 -25.126 1.00 24.33 H new ATOM 0 HD2 TYR A 50 -13.725 -16.106 -23.984 1.00 22.32 H new ATOM 0 HE1 TYR A 50 -12.983 -20.951 -23.559 1.00 10.41 H new ATOM 0 HE2 TYR A 50 -15.080 -17.419 -22.412 1.00 40.42 H new ATOM 0 HH TYR A 50 -15.507 -19.410 -21.555 1.00 12.44 H new