USER MOD reduce.3.24.130724 H: found=0, std=0, add=617, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 615 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 29 LYS NZ :NH3+ -175:sc= 0.924 (180deg=0.105) USER MOD Set 1.2: A 64 TYR OH : rot 10:sc= 1.61 USER MOD Set 2.1: A 44 GLN : amide:sc= -0.202 K(o=-0.24,f=-0.83) USER MOD Set 2.2: A 49 GLN :FLIP amide:sc= -0.0402 F(o=-3.4!,f=-0.24) USER MOD Set 3.1: A 41 GLN :FLIP amide:sc= 0 X(o=-0.27,f=0) USER MOD Set 3.2: A 54 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 1 MET CE :methyl -168:sc= -0.109 (180deg=-0.55) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 156:sc= 0.445 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot -40:sc= 0.508 USER MOD Single : A 28 TYR OH : rot 180:sc= -0.222 USER MOD Single : A 36 SER OG : rot 40:sc= 0.44 USER MOD Single : A 37 GLN : amide:sc= 0.00211 X(o=0.0021,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.128 USER MOD Single : A 66 CYS SG : rot 108:sc= -4.88! USER MOD Single : A 70 GLN : amide:sc= 0.00933 X(o=0.0093,f=-0.0065) USER MOD Single : A 72 SER OG : rot 170:sc= -0.0234 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.173 5.743 10.617 1.00 12.52 N ATOM 2 CA MET A 1 -6.389 5.852 9.354 1.00 53.21 C ATOM 3 C MET A 1 -5.189 4.883 9.403 1.00 55.04 C ATOM 4 O MET A 1 -4.336 4.995 10.289 1.00 14.44 O ATOM 5 CB MET A 1 -5.922 7.313 9.161 1.00 42.23 C ATOM 6 CG MET A 1 -5.367 7.643 7.776 1.00 52.22 C ATOM 7 SD MET A 1 -4.929 9.387 7.645 1.00 31.11 S ATOM 8 CE MET A 1 -4.913 9.629 5.876 1.00 53.21 C ATOM 0 H1 MET A 1 -7.981 6.397 10.582 1.00 12.52 H new ATOM 0 H2 MET A 1 -7.520 4.769 10.727 1.00 12.52 H new ATOM 0 H3 MET A 1 -6.565 5.987 11.425 1.00 12.52 H new ATOM 0 HA MET A 1 -7.013 5.577 8.504 1.00 53.21 H new ATOM 0 HB2 MET A 1 -6.763 7.976 9.365 1.00 42.23 H new ATOM 0 HB3 MET A 1 -5.155 7.533 9.904 1.00 42.23 H new ATOM 0 HG2 MET A 1 -4.488 7.029 7.578 1.00 52.22 H new ATOM 0 HG3 MET A 1 -6.108 7.394 7.016 1.00 52.22 H new ATOM 0 HE1 MET A 1 -4.455 10.591 5.644 1.00 53.21 H new ATOM 0 HE2 MET A 1 -4.339 8.831 5.405 1.00 53.21 H new ATOM 0 HE3 MET A 1 -5.935 9.613 5.497 1.00 53.21 H new ATOM 18 N THR A 2 -5.126 3.943 8.445 1.00 55.11 N ATOM 19 CA THR A 2 -4.128 2.848 8.456 1.00 34.14 C ATOM 20 C THR A 2 -2.787 3.329 7.859 1.00 35.12 C ATOM 21 O THR A 2 -2.690 3.543 6.666 1.00 45.33 O ATOM 22 CB THR A 2 -4.660 1.608 7.658 1.00 44.44 C ATOM 23 OG1 THR A 2 -5.954 1.219 8.157 1.00 61.04 O ATOM 24 CG2 THR A 2 -3.703 0.399 7.741 1.00 23.44 C ATOM 0 H THR A 2 -5.758 3.916 7.645 1.00 55.11 H new ATOM 0 HA THR A 2 -3.962 2.551 9.491 1.00 34.14 H new ATOM 0 HB THR A 2 -4.730 1.909 6.613 1.00 44.44 H new ATOM 0 HG1 THR A 2 -6.280 0.445 7.652 1.00 61.04 H new ATOM 0 HG21 THR A 2 -4.118 -0.433 7.172 1.00 23.44 H new ATOM 0 HG22 THR A 2 -2.733 0.674 7.327 1.00 23.44 H new ATOM 0 HG23 THR A 2 -3.582 0.102 8.783 1.00 23.44 H new ATOM 32 N ARG A 3 -1.774 3.531 8.716 1.00 42.31 N ATOM 33 CA ARG A 3 -0.435 4.043 8.310 1.00 51.13 C ATOM 34 C ARG A 3 0.653 2.949 8.485 1.00 73.20 C ATOM 35 O ARG A 3 0.568 2.147 9.418 1.00 62.22 O ATOM 36 CB ARG A 3 -0.080 5.273 9.185 1.00 1.22 C ATOM 37 CG ARG A 3 -1.188 6.350 9.259 1.00 64.42 C ATOM 38 CD ARG A 3 -0.839 7.491 10.233 1.00 25.04 C ATOM 39 NE ARG A 3 -0.579 6.995 11.602 1.00 31.33 N ATOM 40 CZ ARG A 3 -1.354 7.170 12.653 1.00 30.43 C ATOM 41 NH1 ARG A 3 -2.485 7.799 12.565 1.00 13.14 N ATOM 42 NH2 ARG A 3 -0.987 6.698 13.796 1.00 63.35 N ATOM 0 H ARG A 3 -1.851 3.346 9.716 1.00 42.31 H new ATOM 0 HA ARG A 3 -0.469 4.326 7.258 1.00 51.13 H new ATOM 0 HB2 ARG A 3 0.145 4.931 10.195 1.00 1.22 H new ATOM 0 HB3 ARG A 3 0.829 5.731 8.794 1.00 1.22 H new ATOM 0 HG2 ARG A 3 -1.354 6.764 8.265 1.00 64.42 H new ATOM 0 HG3 ARG A 3 -2.123 5.884 9.571 1.00 64.42 H new ATOM 0 HD2 ARG A 3 0.040 8.023 9.868 1.00 25.04 H new ATOM 0 HD3 ARG A 3 -1.659 8.209 10.258 1.00 25.04 H new ATOM 0 HE ARG A 3 0.282 6.467 11.746 1.00 31.33 H new ATOM 0 HH11 ARG A 3 -2.793 8.172 11.667 1.00 13.14 H new ATOM 0 HH12 ARG A 3 -3.067 7.921 13.394 1.00 13.14 H new ATOM 0 HH21 ARG A 3 -0.104 6.195 13.880 1.00 63.35 H new ATOM 0 HH22 ARG A 3 -1.580 6.828 14.616 1.00 63.35 H new ATOM 56 N VAL A 4 1.669 2.918 7.585 1.00 1.24 N ATOM 57 CA VAL A 4 2.824 1.966 7.669 1.00 64.11 C ATOM 58 C VAL A 4 4.159 2.690 7.328 1.00 23.21 C ATOM 59 O VAL A 4 4.216 3.478 6.376 1.00 55.11 O ATOM 60 CB VAL A 4 2.660 0.730 6.688 1.00 3.52 C ATOM 61 CG1 VAL A 4 3.879 -0.239 6.758 1.00 72.24 C ATOM 62 CG2 VAL A 4 1.337 -0.047 6.932 1.00 55.43 C ATOM 0 H VAL A 4 1.718 3.545 6.782 1.00 1.24 H new ATOM 0 HA VAL A 4 2.843 1.597 8.695 1.00 64.11 H new ATOM 0 HB VAL A 4 2.619 1.150 5.683 1.00 3.52 H new ATOM 0 HG11 VAL A 4 3.723 -1.070 6.070 1.00 72.24 H new ATOM 0 HG12 VAL A 4 4.786 0.297 6.480 1.00 72.24 H new ATOM 0 HG13 VAL A 4 3.981 -0.623 7.773 1.00 72.24 H new ATOM 0 HG21 VAL A 4 1.272 -0.883 6.236 1.00 55.43 H new ATOM 0 HG22 VAL A 4 1.320 -0.424 7.955 1.00 55.43 H new ATOM 0 HG23 VAL A 4 0.489 0.620 6.777 1.00 55.43 H new ATOM 72 N ARG A 5 5.229 2.405 8.105 1.00 52.34 N ATOM 73 CA ARG A 5 6.613 2.841 7.783 1.00 73.43 C ATOM 74 C ARG A 5 7.506 1.614 7.465 1.00 62.31 C ATOM 75 O ARG A 5 7.409 0.583 8.140 1.00 71.34 O ATOM 76 CB ARG A 5 7.236 3.662 8.950 1.00 4.44 C ATOM 77 CG ARG A 5 8.644 4.242 8.627 1.00 45.51 C ATOM 78 CD ARG A 5 9.230 5.122 9.744 1.00 2.21 C ATOM 79 NE ARG A 5 9.602 4.351 10.948 1.00 74.22 N ATOM 80 CZ ARG A 5 9.204 4.607 12.177 1.00 11.13 C ATOM 81 NH1 ARG A 5 8.348 5.551 12.429 1.00 44.35 N ATOM 82 NH2 ARG A 5 9.665 3.902 13.150 1.00 2.21 N ATOM 0 H ARG A 5 5.161 1.869 8.970 1.00 52.34 H new ATOM 0 HA ARG A 5 6.561 3.484 6.905 1.00 73.43 H new ATOM 0 HB2 ARG A 5 6.565 4.482 9.204 1.00 4.44 H new ATOM 0 HB3 ARG A 5 7.309 3.025 9.832 1.00 4.44 H new ATOM 0 HG2 ARG A 5 9.329 3.417 8.431 1.00 45.51 H new ATOM 0 HG3 ARG A 5 8.582 4.829 7.711 1.00 45.51 H new ATOM 0 HD2 ARG A 5 10.110 5.642 9.366 1.00 2.21 H new ATOM 0 HD3 ARG A 5 8.502 5.885 10.018 1.00 2.21 H new ATOM 0 HE ARG A 5 10.221 3.551 10.816 1.00 74.22 H new ATOM 0 HH11 ARG A 5 7.969 6.113 11.667 1.00 44.35 H new ATOM 0 HH12 ARG A 5 8.055 5.731 13.389 1.00 44.35 H new ATOM 0 HH21 ARG A 5 10.332 3.153 12.966 1.00 2.21 H new ATOM 0 HH22 ARG A 5 9.363 4.092 14.106 1.00 2.21 H new ATOM 96 N SER A 6 8.368 1.737 6.434 1.00 32.34 N ATOM 97 CA SER A 6 9.362 0.687 6.061 1.00 45.11 C ATOM 98 C SER A 6 10.770 1.303 5.906 1.00 73.12 C ATOM 99 O SER A 6 10.907 2.520 5.820 1.00 52.33 O ATOM 100 CB SER A 6 8.948 -0.015 4.747 1.00 21.23 C ATOM 101 OG SER A 6 9.855 -1.054 4.399 1.00 22.23 O ATOM 0 H SER A 6 8.401 2.561 5.833 1.00 32.34 H new ATOM 0 HA SER A 6 9.387 -0.053 6.861 1.00 45.11 H new ATOM 0 HB2 SER A 6 7.945 -0.428 4.855 1.00 21.23 H new ATOM 0 HB3 SER A 6 8.906 0.717 3.941 1.00 21.23 H new ATOM 0 HG SER A 6 9.401 -1.706 3.825 1.00 22.23 H new ATOM 107 N THR A 7 11.806 0.445 5.859 1.00 62.12 N ATOM 108 CA THR A 7 13.219 0.882 5.758 1.00 25.43 C ATOM 109 C THR A 7 13.637 1.183 4.293 1.00 13.25 C ATOM 110 O THR A 7 13.144 0.538 3.356 1.00 15.01 O ATOM 111 CB THR A 7 14.187 -0.183 6.375 1.00 32.03 C ATOM 112 OG1 THR A 7 13.935 -1.484 5.808 1.00 53.41 O ATOM 113 CG2 THR A 7 14.056 -0.232 7.905 1.00 21.43 C ATOM 0 H THR A 7 11.692 -0.568 5.890 1.00 62.12 H new ATOM 0 HA THR A 7 13.297 1.808 6.328 1.00 25.43 H new ATOM 0 HB THR A 7 15.208 0.113 6.133 1.00 32.03 H new ATOM 0 HG1 THR A 7 14.549 -2.138 6.203 1.00 53.41 H new ATOM 0 HG21 THR A 7 14.740 -0.980 8.305 1.00 21.43 H new ATOM 0 HG22 THR A 7 14.302 0.744 8.323 1.00 21.43 H new ATOM 0 HG23 THR A 7 13.033 -0.495 8.174 1.00 21.43 H new ATOM 121 N PRO A 8 14.588 2.157 4.085 1.00 63.54 N ATOM 122 CA PRO A 8 14.982 2.636 2.738 1.00 11.13 C ATOM 123 C PRO A 8 15.959 1.673 2.007 1.00 44.42 C ATOM 124 O PRO A 8 17.169 1.928 1.895 1.00 43.40 O ATOM 125 CB PRO A 8 15.612 4.007 3.072 1.00 73.42 C ATOM 126 CG PRO A 8 16.298 3.782 4.383 1.00 41.34 C ATOM 127 CD PRO A 8 15.369 2.863 5.152 1.00 23.32 C ATOM 0 HA PRO A 8 14.152 2.696 2.034 1.00 11.13 H new ATOM 0 HB2 PRO A 8 16.317 4.320 2.302 1.00 73.42 H new ATOM 0 HB3 PRO A 8 14.854 4.787 3.147 1.00 73.42 H new ATOM 0 HG2 PRO A 8 17.279 3.327 4.244 1.00 41.34 H new ATOM 0 HG3 PRO A 8 16.455 4.721 4.914 1.00 41.34 H new ATOM 0 HD2 PRO A 8 15.926 2.159 5.770 1.00 23.32 H new ATOM 0 HD3 PRO A 8 14.715 3.425 5.819 1.00 23.32 H new ATOM 135 N GLY A 9 15.405 0.556 1.512 1.00 32.30 N ATOM 136 CA GLY A 9 16.192 -0.477 0.830 1.00 75.44 C ATOM 137 C GLY A 9 15.428 -1.785 0.638 1.00 5.40 C ATOM 138 O GLY A 9 15.640 -2.490 -0.355 1.00 31.43 O ATOM 0 H GLY A 9 14.409 0.346 1.573 1.00 32.30 H new ATOM 0 HA2 GLY A 9 16.507 -0.101 -0.143 1.00 75.44 H new ATOM 0 HA3 GLY A 9 17.097 -0.673 1.404 1.00 75.44 H new ATOM 142 N GLY A 10 14.530 -2.103 1.598 1.00 44.01 N ATOM 143 CA GLY A 10 13.807 -3.391 1.615 1.00 72.00 C ATOM 144 C GLY A 10 12.548 -3.407 0.743 1.00 22.25 C ATOM 145 O GLY A 10 12.569 -2.918 -0.389 1.00 1.05 O ATOM 0 H GLY A 10 14.290 -1.483 2.371 1.00 44.01 H new ATOM 0 HA2 GLY A 10 14.480 -4.179 1.278 1.00 72.00 H new ATOM 0 HA3 GLY A 10 13.529 -3.627 2.642 1.00 72.00 H new ATOM 149 N ASP A 11 11.456 -4.007 1.251 1.00 75.33 N ATOM 150 CA ASP A 11 10.138 -3.983 0.581 1.00 31.11 C ATOM 151 C ASP A 11 9.121 -3.214 1.449 1.00 3.12 C ATOM 152 O ASP A 11 9.119 -3.332 2.681 1.00 0.44 O ATOM 153 CB ASP A 11 9.629 -5.423 0.273 1.00 2.20 C ATOM 154 CG ASP A 11 9.189 -6.211 1.517 1.00 2.14 C ATOM 155 OD1 ASP A 11 10.059 -6.738 2.242 1.00 50.40 O ATOM 156 OD2 ASP A 11 7.968 -6.299 1.784 1.00 42.50 O ATOM 0 H ASP A 11 11.459 -4.520 2.133 1.00 75.33 H new ATOM 0 HA ASP A 11 10.248 -3.468 -0.373 1.00 31.11 H new ATOM 0 HB2 ASP A 11 8.790 -5.360 -0.420 1.00 2.20 H new ATOM 0 HB3 ASP A 11 10.420 -5.976 -0.234 1.00 2.20 H new ATOM 161 N LEU A 12 8.274 -2.417 0.798 1.00 54.44 N ATOM 162 CA LEU A 12 7.188 -1.688 1.460 1.00 62.13 C ATOM 163 C LEU A 12 5.939 -2.589 1.574 1.00 43.11 C ATOM 164 O LEU A 12 5.187 -2.737 0.610 1.00 44.52 O ATOM 165 CB LEU A 12 6.868 -0.408 0.654 1.00 4.21 C ATOM 166 CG LEU A 12 5.732 0.486 1.223 1.00 12.50 C ATOM 167 CD1 LEU A 12 6.054 0.952 2.662 1.00 1.41 C ATOM 168 CD2 LEU A 12 5.447 1.672 0.279 1.00 41.50 C ATOM 0 H LEU A 12 8.321 -2.257 -0.208 1.00 54.44 H new ATOM 0 HA LEU A 12 7.496 -1.405 2.467 1.00 62.13 H new ATOM 0 HB2 LEU A 12 7.776 0.191 0.585 1.00 4.21 H new ATOM 0 HB3 LEU A 12 6.601 -0.699 -0.362 1.00 4.21 H new ATOM 0 HG LEU A 12 4.822 -0.111 1.281 1.00 12.50 H new ATOM 0 HD11 LEU A 12 5.241 1.576 3.033 1.00 1.41 H new ATOM 0 HD12 LEU A 12 6.169 0.082 3.309 1.00 1.41 H new ATOM 0 HD13 LEU A 12 6.980 1.527 2.660 1.00 1.41 H new ATOM 0 HD21 LEU A 12 4.648 2.285 0.696 1.00 41.50 H new ATOM 0 HD22 LEU A 12 6.348 2.275 0.170 1.00 41.50 H new ATOM 0 HD23 LEU A 12 5.143 1.295 -0.697 1.00 41.50 H new ATOM 180 N GLU A 13 5.727 -3.179 2.761 1.00 45.12 N ATOM 181 CA GLU A 13 4.630 -4.136 3.001 1.00 31.35 C ATOM 182 C GLU A 13 3.467 -3.442 3.747 1.00 71.43 C ATOM 183 O GLU A 13 3.552 -3.189 4.953 1.00 11.13 O ATOM 184 CB GLU A 13 5.148 -5.358 3.812 1.00 22.11 C ATOM 185 CG GLU A 13 4.102 -6.474 3.998 1.00 4.21 C ATOM 186 CD GLU A 13 4.582 -7.643 4.870 1.00 52.35 C ATOM 187 OE1 GLU A 13 5.396 -8.465 4.394 1.00 43.14 O ATOM 188 OE2 GLU A 13 4.142 -7.754 6.034 1.00 41.04 O ATOM 0 H GLU A 13 6.309 -3.008 3.581 1.00 45.12 H new ATOM 0 HA GLU A 13 4.259 -4.492 2.040 1.00 31.35 H new ATOM 0 HB2 GLU A 13 6.021 -5.772 3.308 1.00 22.11 H new ATOM 0 HB3 GLU A 13 5.479 -5.017 4.793 1.00 22.11 H new ATOM 0 HG2 GLU A 13 3.205 -6.046 4.445 1.00 4.21 H new ATOM 0 HG3 GLU A 13 3.818 -6.858 3.018 1.00 4.21 H new ATOM 195 N LEU A 14 2.395 -3.113 3.010 1.00 21.33 N ATOM 196 CA LEU A 14 1.215 -2.422 3.561 1.00 22.14 C ATOM 197 C LEU A 14 0.123 -3.438 3.928 1.00 3.43 C ATOM 198 O LEU A 14 -0.595 -3.921 3.055 1.00 3.21 O ATOM 199 CB LEU A 14 0.666 -1.408 2.529 1.00 31.34 C ATOM 200 CG LEU A 14 1.677 -0.351 1.999 1.00 73.42 C ATOM 201 CD1 LEU A 14 0.973 0.678 1.110 1.00 51.01 C ATOM 202 CD2 LEU A 14 2.440 0.337 3.145 1.00 31.12 C ATOM 0 H LEU A 14 2.320 -3.318 2.014 1.00 21.33 H new ATOM 0 HA LEU A 14 1.513 -1.888 4.463 1.00 22.14 H new ATOM 0 HB2 LEU A 14 0.274 -1.964 1.677 1.00 31.34 H new ATOM 0 HB3 LEU A 14 -0.175 -0.881 2.980 1.00 31.34 H new ATOM 0 HG LEU A 14 2.414 -0.879 1.393 1.00 73.42 H new ATOM 0 HD11 LEU A 14 1.700 1.407 0.751 1.00 51.01 H new ATOM 0 HD12 LEU A 14 0.516 0.172 0.259 1.00 51.01 H new ATOM 0 HD13 LEU A 14 0.201 1.189 1.686 1.00 51.01 H new ATOM 0 HD21 LEU A 14 3.136 1.068 2.732 1.00 31.12 H new ATOM 0 HD22 LEU A 14 1.732 0.841 3.802 1.00 31.12 H new ATOM 0 HD23 LEU A 14 2.994 -0.410 3.713 1.00 31.12 H new ATOM 214 N VAL A 15 -0.007 -3.727 5.227 1.00 44.44 N ATOM 215 CA VAL A 15 -0.989 -4.696 5.748 1.00 71.14 C ATOM 216 C VAL A 15 -2.172 -3.944 6.388 1.00 22.15 C ATOM 217 O VAL A 15 -2.002 -3.246 7.399 1.00 14.45 O ATOM 218 CB VAL A 15 -0.336 -5.668 6.799 1.00 13.44 C ATOM 219 CG1 VAL A 15 -1.364 -6.704 7.322 1.00 63.20 C ATOM 220 CG2 VAL A 15 0.918 -6.367 6.210 1.00 3.40 C ATOM 0 H VAL A 15 0.566 -3.296 5.953 1.00 44.44 H new ATOM 0 HA VAL A 15 -1.347 -5.299 4.913 1.00 71.14 H new ATOM 0 HB VAL A 15 -0.013 -5.068 7.650 1.00 13.44 H new ATOM 0 HG11 VAL A 15 -0.882 -7.361 8.046 1.00 63.20 H new ATOM 0 HG12 VAL A 15 -2.194 -6.184 7.800 1.00 63.20 H new ATOM 0 HG13 VAL A 15 -1.740 -7.297 6.488 1.00 63.20 H new ATOM 0 HG21 VAL A 15 1.349 -7.033 6.958 1.00 3.40 H new ATOM 0 HG22 VAL A 15 0.633 -6.945 5.331 1.00 3.40 H new ATOM 0 HG23 VAL A 15 1.654 -5.615 5.927 1.00 3.40 H new ATOM 230 N VAL A 16 -3.370 -4.099 5.798 1.00 74.23 N ATOM 231 CA VAL A 16 -4.593 -3.423 6.285 1.00 4.21 C ATOM 232 C VAL A 16 -5.430 -4.395 7.139 1.00 71.22 C ATOM 233 O VAL A 16 -5.604 -5.570 6.784 1.00 23.24 O ATOM 234 CB VAL A 16 -5.512 -2.842 5.118 1.00 42.21 C ATOM 235 CG1 VAL A 16 -6.080 -1.450 5.494 1.00 14.23 C ATOM 236 CG2 VAL A 16 -4.783 -2.796 3.762 1.00 30.40 C ATOM 0 H VAL A 16 -3.521 -4.688 4.979 1.00 74.23 H new ATOM 0 HA VAL A 16 -4.250 -2.576 6.878 1.00 4.21 H new ATOM 0 HB VAL A 16 -6.348 -3.532 5.003 1.00 42.21 H new ATOM 0 HG11 VAL A 16 -6.702 -1.079 4.680 1.00 14.23 H new ATOM 0 HG12 VAL A 16 -6.680 -1.535 6.400 1.00 14.23 H new ATOM 0 HG13 VAL A 16 -5.257 -0.756 5.667 1.00 14.23 H new ATOM 0 HG21 VAL A 16 -5.453 -2.393 3.002 1.00 30.40 H new ATOM 0 HG22 VAL A 16 -3.902 -2.159 3.844 1.00 30.40 H new ATOM 0 HG23 VAL A 16 -4.478 -3.803 3.479 1.00 30.40 H new ATOM 246 N HIS A 17 -5.961 -3.878 8.254 1.00 34.11 N ATOM 247 CA HIS A 17 -6.882 -4.614 9.147 1.00 61.34 C ATOM 248 C HIS A 17 -8.334 -4.109 8.943 1.00 15.44 C ATOM 249 O HIS A 17 -9.123 -4.018 9.889 1.00 20.33 O ATOM 250 CB HIS A 17 -6.401 -4.468 10.615 1.00 33.53 C ATOM 251 CG HIS A 17 -4.990 -4.967 10.816 1.00 10.13 C ATOM 252 ND1 HIS A 17 -4.686 -6.300 10.980 1.00 74.50 N ATOM 253 CD2 HIS A 17 -3.798 -4.316 10.817 1.00 60.42 C ATOM 254 CE1 HIS A 17 -3.383 -6.449 11.069 1.00 23.14 C ATOM 255 NE2 HIS A 17 -2.820 -5.265 10.975 1.00 20.32 N ATOM 0 H HIS A 17 -5.765 -2.928 8.570 1.00 34.11 H new ATOM 0 HA HIS A 17 -6.878 -5.676 8.903 1.00 61.34 H new ATOM 0 HB2 HIS A 17 -6.457 -3.420 10.909 1.00 33.53 H new ATOM 0 HB3 HIS A 17 -7.074 -5.020 11.271 1.00 33.53 H new ATOM 0 HD2 HIS A 17 -3.648 -3.252 10.713 1.00 60.42 H new ATOM 0 HE1 HIS A 17 -2.863 -7.387 11.198 1.00 23.14 H new ATOM 0 HE2 HIS A 17 -1.817 -5.081 11.013 1.00 20.32 H new ATOM 264 N LEU A 18 -8.660 -3.819 7.662 1.00 34.21 N ATOM 265 CA LEU A 18 -10.020 -3.445 7.193 1.00 60.24 C ATOM 266 C LEU A 18 -11.091 -4.482 7.608 1.00 20.40 C ATOM 267 O LEU A 18 -12.215 -4.106 7.959 1.00 21.31 O ATOM 268 CB LEU A 18 -10.010 -3.296 5.634 1.00 14.32 C ATOM 269 CG LEU A 18 -9.556 -1.914 5.073 1.00 34.31 C ATOM 270 CD1 LEU A 18 -9.267 -1.992 3.552 1.00 14.32 C ATOM 271 CD2 LEU A 18 -10.592 -0.809 5.399 1.00 52.43 C ATOM 0 H LEU A 18 -7.973 -3.838 6.908 1.00 34.21 H new ATOM 0 HA LEU A 18 -10.283 -2.498 7.665 1.00 60.24 H new ATOM 0 HB2 LEU A 18 -9.356 -4.064 5.222 1.00 14.32 H new ATOM 0 HB3 LEU A 18 -11.015 -3.501 5.265 1.00 14.32 H new ATOM 0 HG LEU A 18 -8.623 -1.644 5.569 1.00 34.31 H new ATOM 0 HD11 LEU A 18 -8.953 -1.013 3.191 1.00 14.32 H new ATOM 0 HD12 LEU A 18 -8.475 -2.718 3.369 1.00 14.32 H new ATOM 0 HD13 LEU A 18 -10.170 -2.300 3.025 1.00 14.32 H new ATOM 0 HD21 LEU A 18 -10.248 0.143 4.995 1.00 52.43 H new ATOM 0 HD22 LEU A 18 -11.552 -1.067 4.952 1.00 52.43 H new ATOM 0 HD23 LEU A 18 -10.706 -0.725 6.480 1.00 52.43 H new ATOM 283 N SER A 19 -10.716 -5.784 7.517 1.00 42.41 N ATOM 284 CA SER A 19 -11.610 -6.938 7.808 1.00 23.32 C ATOM 285 C SER A 19 -12.824 -6.990 6.833 1.00 54.40 C ATOM 286 O SER A 19 -13.835 -7.653 7.106 1.00 14.20 O ATOM 287 CB SER A 19 -12.062 -6.927 9.297 1.00 43.12 C ATOM 288 OG SER A 19 -12.767 -8.110 9.647 1.00 41.30 O ATOM 0 H SER A 19 -9.777 -6.066 7.237 1.00 42.41 H new ATOM 0 HA SER A 19 -11.038 -7.851 7.643 1.00 23.32 H new ATOM 0 HB2 SER A 19 -11.189 -6.821 9.940 1.00 43.12 H new ATOM 0 HB3 SER A 19 -12.697 -6.060 9.477 1.00 43.12 H new ATOM 0 HG SER A 19 -13.356 -8.370 8.908 1.00 41.30 H new ATOM 294 N GLY A 20 -12.685 -6.309 5.675 1.00 24.31 N ATOM 295 CA GLY A 20 -13.730 -6.268 4.646 1.00 13.11 C ATOM 296 C GLY A 20 -13.725 -7.528 3.763 1.00 34.11 C ATOM 297 O GLY A 20 -12.648 -7.953 3.336 1.00 53.30 O ATOM 0 H GLY A 20 -11.848 -5.777 5.434 1.00 24.31 H new ATOM 0 HA2 GLY A 20 -14.704 -6.165 5.124 1.00 13.11 H new ATOM 0 HA3 GLY A 20 -13.587 -5.387 4.020 1.00 13.11 H new ATOM 301 N PRO A 21 -14.916 -8.142 3.461 1.00 33.14 N ATOM 302 CA PRO A 21 -15.002 -9.440 2.728 1.00 35.13 C ATOM 303 C PRO A 21 -14.602 -9.347 1.223 1.00 72.15 C ATOM 304 O PRO A 21 -15.441 -9.064 0.353 1.00 55.11 O ATOM 305 CB PRO A 21 -16.489 -9.848 2.924 1.00 41.22 C ATOM 306 CG PRO A 21 -17.221 -8.542 3.075 1.00 14.34 C ATOM 307 CD PRO A 21 -16.270 -7.621 3.816 1.00 21.01 C ATOM 0 HA PRO A 21 -14.294 -10.175 3.111 1.00 35.13 H new ATOM 0 HB2 PRO A 21 -16.861 -10.415 2.071 1.00 41.22 H new ATOM 0 HB3 PRO A 21 -16.615 -10.478 3.805 1.00 41.22 H new ATOM 0 HG2 PRO A 21 -17.488 -8.128 2.103 1.00 14.34 H new ATOM 0 HG3 PRO A 21 -18.149 -8.675 3.631 1.00 14.34 H new ATOM 0 HD2 PRO A 21 -16.394 -6.584 3.504 1.00 21.01 H new ATOM 0 HD3 PRO A 21 -16.441 -7.652 4.892 1.00 21.01 H new ATOM 315 N GLY A 22 -13.292 -9.541 0.953 1.00 50.23 N ATOM 316 CA GLY A 22 -12.758 -9.624 -0.414 1.00 4.42 C ATOM 317 C GLY A 22 -12.851 -8.307 -1.198 1.00 1.13 C ATOM 318 O GLY A 22 -11.975 -7.442 -1.079 1.00 34.13 O ATOM 0 H GLY A 22 -12.582 -9.643 1.678 1.00 50.23 H new ATOM 0 HA2 GLY A 22 -11.714 -9.935 -0.368 1.00 4.42 H new ATOM 0 HA3 GLY A 22 -13.298 -10.399 -0.958 1.00 4.42 H new ATOM 322 N GLY A 23 -13.929 -8.156 -1.996 1.00 73.10 N ATOM 323 CA GLY A 23 -14.154 -6.954 -2.817 1.00 74.05 C ATOM 324 C GLY A 23 -14.277 -7.264 -4.320 1.00 1.13 C ATOM 325 O GLY A 23 -15.392 -7.519 -4.794 1.00 42.13 O ATOM 0 H GLY A 23 -14.661 -8.860 -2.087 1.00 73.10 H new ATOM 0 HA2 GLY A 23 -15.063 -6.455 -2.479 1.00 74.05 H new ATOM 0 HA3 GLY A 23 -13.331 -6.256 -2.662 1.00 74.05 H new ATOM 329 N PRO A 24 -13.154 -7.279 -5.121 1.00 12.32 N ATOM 330 CA PRO A 24 -11.754 -7.107 -4.626 1.00 73.12 C ATOM 331 C PRO A 24 -11.391 -5.638 -4.262 1.00 10.10 C ATOM 332 O PRO A 24 -11.887 -4.681 -4.879 1.00 71.34 O ATOM 333 CB PRO A 24 -10.910 -7.608 -5.822 1.00 33.13 C ATOM 334 CG PRO A 24 -11.736 -7.240 -7.021 1.00 10.31 C ATOM 335 CD PRO A 24 -13.182 -7.463 -6.602 1.00 12.34 C ATOM 0 HA PRO A 24 -11.585 -7.647 -3.695 1.00 73.12 H new ATOM 0 HB2 PRO A 24 -9.931 -7.130 -5.849 1.00 33.13 H new ATOM 0 HB3 PRO A 24 -10.739 -8.683 -5.769 1.00 33.13 H new ATOM 0 HG2 PRO A 24 -11.567 -6.203 -7.311 1.00 10.31 H new ATOM 0 HG3 PRO A 24 -11.477 -7.858 -7.881 1.00 10.31 H new ATOM 0 HD2 PRO A 24 -13.852 -6.750 -7.081 1.00 12.34 H new ATOM 0 HD3 PRO A 24 -13.529 -8.460 -6.875 1.00 12.34 H new ATOM 343 N VAL A 25 -10.556 -5.492 -3.219 1.00 45.32 N ATOM 344 CA VAL A 25 -9.986 -4.193 -2.817 1.00 43.12 C ATOM 345 C VAL A 25 -9.030 -3.650 -3.905 1.00 12.00 C ATOM 346 O VAL A 25 -8.119 -4.358 -4.362 1.00 32.53 O ATOM 347 CB VAL A 25 -9.241 -4.297 -1.436 1.00 51.11 C ATOM 348 CG1 VAL A 25 -8.468 -2.993 -1.085 1.00 21.10 C ATOM 349 CG2 VAL A 25 -10.246 -4.662 -0.316 1.00 63.20 C ATOM 0 H VAL A 25 -10.257 -6.270 -2.631 1.00 45.32 H new ATOM 0 HA VAL A 25 -10.814 -3.493 -2.702 1.00 43.12 H new ATOM 0 HB VAL A 25 -8.498 -5.090 -1.520 1.00 51.11 H new ATOM 0 HG11 VAL A 25 -7.970 -3.113 -0.123 1.00 21.10 H new ATOM 0 HG12 VAL A 25 -7.724 -2.792 -1.856 1.00 21.10 H new ATOM 0 HG13 VAL A 25 -9.168 -2.159 -1.030 1.00 21.10 H new ATOM 0 HG21 VAL A 25 -9.720 -4.732 0.636 1.00 63.20 H new ATOM 0 HG22 VAL A 25 -11.014 -3.891 -0.251 1.00 63.20 H new ATOM 0 HG23 VAL A 25 -10.712 -5.620 -0.544 1.00 63.20 H new ATOM 359 N ARG A 26 -9.237 -2.383 -4.296 1.00 42.25 N ATOM 360 CA ARG A 26 -8.398 -1.708 -5.298 1.00 44.44 C ATOM 361 C ARG A 26 -7.319 -0.872 -4.581 1.00 22.10 C ATOM 362 O ARG A 26 -7.627 -0.060 -3.716 1.00 11.12 O ATOM 363 CB ARG A 26 -9.268 -0.779 -6.185 1.00 51.55 C ATOM 364 CG ARG A 26 -10.347 -1.491 -7.029 1.00 10.05 C ATOM 365 CD ARG A 26 -11.169 -0.491 -7.865 1.00 42.44 C ATOM 366 NE ARG A 26 -12.111 -1.149 -8.788 1.00 21.50 N ATOM 367 CZ ARG A 26 -12.929 -0.521 -9.611 1.00 11.24 C ATOM 368 NH1 ARG A 26 -13.012 0.778 -9.633 1.00 3.43 N ATOM 369 NH2 ARG A 26 -13.686 -1.210 -10.397 1.00 25.45 N ATOM 0 H ARG A 26 -9.988 -1.799 -3.928 1.00 42.25 H new ATOM 0 HA ARG A 26 -7.923 -2.459 -5.930 1.00 44.44 H new ATOM 0 HB2 ARG A 26 -9.757 -0.046 -5.544 1.00 51.55 H new ATOM 0 HB3 ARG A 26 -8.611 -0.226 -6.857 1.00 51.55 H new ATOM 0 HG2 ARG A 26 -9.872 -2.215 -7.691 1.00 10.05 H new ATOM 0 HG3 ARG A 26 -11.013 -2.050 -6.372 1.00 10.05 H new ATOM 0 HD2 ARG A 26 -11.724 0.165 -7.194 1.00 42.44 H new ATOM 0 HD3 ARG A 26 -10.489 0.140 -8.437 1.00 42.44 H new ATOM 0 HE ARG A 26 -12.132 -2.169 -8.791 1.00 21.50 H new ATOM 0 HH11 ARG A 26 -12.436 1.337 -9.003 1.00 3.43 H new ATOM 0 HH12 ARG A 26 -13.653 1.237 -10.280 1.00 3.43 H new ATOM 0 HH21 ARG A 26 -13.648 -2.229 -10.378 1.00 25.45 H new ATOM 0 HH22 ARG A 26 -14.322 -0.735 -11.037 1.00 25.45 H new ATOM 383 N TRP A 27 -6.058 -1.077 -4.962 1.00 31.41 N ATOM 384 CA TRP A 27 -4.920 -0.310 -4.421 1.00 2.13 C ATOM 385 C TRP A 27 -4.541 0.820 -5.388 1.00 23.32 C ATOM 386 O TRP A 27 -4.418 0.592 -6.588 1.00 70.04 O ATOM 387 CB TRP A 27 -3.706 -1.244 -4.185 1.00 54.10 C ATOM 388 CG TRP A 27 -3.784 -2.055 -2.912 1.00 22.22 C ATOM 389 CD1 TRP A 27 -4.255 -3.334 -2.748 1.00 62.13 C ATOM 390 CD2 TRP A 27 -3.365 -1.615 -1.617 1.00 13.22 C ATOM 391 NE1 TRP A 27 -4.102 -3.723 -1.442 1.00 41.52 N ATOM 392 CE2 TRP A 27 -3.566 -2.682 -0.728 1.00 21.42 C ATOM 393 CE3 TRP A 27 -2.811 -0.418 -1.130 1.00 72.44 C ATOM 394 CZ2 TRP A 27 -3.244 -2.593 0.617 1.00 43.10 C ATOM 395 CZ3 TRP A 27 -2.499 -0.330 0.209 1.00 51.32 C ATOM 396 CH2 TRP A 27 -2.710 -1.416 1.067 1.00 0.02 C ATOM 0 H TRP A 27 -5.790 -1.777 -5.653 1.00 31.41 H new ATOM 0 HA TRP A 27 -5.213 0.127 -3.466 1.00 2.13 H new ATOM 0 HB2 TRP A 27 -3.617 -1.925 -5.031 1.00 54.10 H new ATOM 0 HB3 TRP A 27 -2.798 -0.642 -4.163 1.00 54.10 H new ATOM 0 HD1 TRP A 27 -4.682 -3.943 -3.531 1.00 62.13 H new ATOM 0 HE1 TRP A 27 -4.347 -4.638 -1.063 1.00 41.52 H new ATOM 0 HE3 TRP A 27 -2.634 0.416 -1.793 1.00 72.44 H new ATOM 0 HZ2 TRP A 27 -3.409 -3.424 1.287 1.00 43.10 H new ATOM 0 HZ3 TRP A 27 -2.087 0.588 0.602 1.00 51.32 H new ATOM 0 HH2 TRP A 27 -2.445 -1.323 2.110 1.00 0.02 H new ATOM 407 N TYR A 28 -4.382 2.039 -4.849 1.00 23.11 N ATOM 408 CA TYR A 28 -3.927 3.224 -5.610 1.00 64.35 C ATOM 409 C TYR A 28 -2.705 3.857 -4.911 1.00 15.32 C ATOM 410 O TYR A 28 -2.671 3.955 -3.692 1.00 25.13 O ATOM 411 CB TYR A 28 -5.063 4.276 -5.726 1.00 2.12 C ATOM 412 CG TYR A 28 -6.354 3.767 -6.395 1.00 24.30 C ATOM 413 CD1 TYR A 28 -6.518 3.829 -7.781 1.00 42.24 C ATOM 414 CD2 TYR A 28 -7.415 3.253 -5.639 1.00 33.14 C ATOM 415 CE1 TYR A 28 -7.675 3.391 -8.385 1.00 65.41 C ATOM 416 CE2 TYR A 28 -8.575 2.811 -6.246 1.00 30.12 C ATOM 417 CZ TYR A 28 -8.702 2.891 -7.616 1.00 0.12 C ATOM 418 OH TYR A 28 -9.859 2.463 -8.226 1.00 40.13 O ATOM 0 H TYR A 28 -4.566 2.236 -3.865 1.00 23.11 H new ATOM 0 HA TYR A 28 -3.649 2.901 -6.613 1.00 64.35 H new ATOM 0 HB2 TYR A 28 -5.307 4.637 -4.727 1.00 2.12 H new ATOM 0 HB3 TYR A 28 -4.691 5.130 -6.292 1.00 2.12 H new ATOM 0 HD1 TYR A 28 -5.721 4.229 -8.391 1.00 42.24 H new ATOM 0 HD2 TYR A 28 -7.325 3.201 -4.564 1.00 33.14 H new ATOM 0 HE1 TYR A 28 -7.777 3.439 -9.459 1.00 65.41 H new ATOM 0 HE2 TYR A 28 -9.378 2.405 -5.650 1.00 30.12 H new ATOM 0 HH TYR A 28 -10.486 2.137 -7.547 1.00 40.13 H new ATOM 428 N LYS A 29 -1.692 4.240 -5.690 1.00 50.22 N ATOM 429 CA LYS A 29 -0.533 5.019 -5.208 1.00 24.22 C ATOM 430 C LYS A 29 -0.676 6.479 -5.685 1.00 73.12 C ATOM 431 O LYS A 29 -0.682 6.738 -6.897 1.00 32.33 O ATOM 432 CB LYS A 29 0.790 4.361 -5.702 1.00 20.05 C ATOM 433 CG LYS A 29 2.076 5.228 -5.581 1.00 14.42 C ATOM 434 CD LYS A 29 2.298 5.817 -4.160 1.00 42.15 C ATOM 435 CE LYS A 29 3.703 6.406 -3.965 1.00 30.03 C ATOM 436 NZ LYS A 29 4.757 5.376 -4.158 1.00 74.34 N ATOM 0 H LYS A 29 -1.646 4.019 -6.685 1.00 50.22 H new ATOM 0 HA LYS A 29 -0.501 5.023 -4.118 1.00 24.22 H new ATOM 0 HB2 LYS A 29 0.944 3.439 -5.141 1.00 20.05 H new ATOM 0 HB3 LYS A 29 0.663 4.080 -6.748 1.00 20.05 H new ATOM 0 HG2 LYS A 29 2.940 4.621 -5.853 1.00 14.42 H new ATOM 0 HG3 LYS A 29 2.022 6.046 -6.300 1.00 14.42 H new ATOM 0 HD2 LYS A 29 1.556 6.594 -3.975 1.00 42.15 H new ATOM 0 HD3 LYS A 29 2.132 5.035 -3.419 1.00 42.15 H new ATOM 0 HE2 LYS A 29 3.857 7.223 -4.670 1.00 30.03 H new ATOM 0 HE3 LYS A 29 3.785 6.829 -2.964 1.00 30.03 H new ATOM 0 HZ1 LYS A 29 5.687 5.785 -3.937 1.00 74.34 H new ATOM 0 HZ2 LYS A 29 4.574 4.570 -3.527 1.00 74.34 H new ATOM 0 HZ3 LYS A 29 4.748 5.051 -5.146 1.00 74.34 H new ATOM 450 N ASP A 30 -0.798 7.399 -4.695 1.00 21.22 N ATOM 451 CA ASP A 30 -1.100 8.839 -4.882 1.00 71.12 C ATOM 452 C ASP A 30 -2.576 9.049 -5.343 1.00 4.13 C ATOM 453 O ASP A 30 -3.362 9.734 -4.679 1.00 65.22 O ATOM 454 CB ASP A 30 -0.070 9.515 -5.834 1.00 41.53 C ATOM 455 CG ASP A 30 -0.368 10.996 -6.102 1.00 24.42 C ATOM 456 OD1 ASP A 30 -0.313 11.798 -5.156 1.00 13.55 O ATOM 457 OD2 ASP A 30 -0.668 11.366 -7.260 1.00 42.54 O ATOM 0 H ASP A 30 -0.685 7.150 -3.712 1.00 21.22 H new ATOM 0 HA ASP A 30 -1.000 9.336 -3.917 1.00 71.12 H new ATOM 0 HB2 ASP A 30 0.927 9.425 -5.402 1.00 41.53 H new ATOM 0 HB3 ASP A 30 -0.056 8.978 -6.782 1.00 41.53 H new ATOM 462 N GLY A 31 -2.914 8.458 -6.491 1.00 42.02 N ATOM 463 CA GLY A 31 -4.286 8.405 -7.011 1.00 24.15 C ATOM 464 C GLY A 31 -4.447 7.364 -8.132 1.00 61.22 C ATOM 465 O GLY A 31 -5.569 7.042 -8.523 1.00 22.24 O ATOM 0 H GLY A 31 -2.235 7.996 -7.095 1.00 42.02 H new ATOM 0 HA2 GLY A 31 -4.971 8.168 -6.197 1.00 24.15 H new ATOM 0 HA3 GLY A 31 -4.567 9.388 -7.388 1.00 24.15 H new ATOM 469 N GLU A 32 -3.313 6.806 -8.625 1.00 61.24 N ATOM 470 CA GLU A 32 -3.289 5.868 -9.774 1.00 4.52 C ATOM 471 C GLU A 32 -3.028 4.426 -9.294 1.00 40.33 C ATOM 472 O GLU A 32 -2.122 4.199 -8.502 1.00 23.23 O ATOM 473 CB GLU A 32 -2.196 6.301 -10.785 1.00 31.02 C ATOM 474 CG GLU A 32 -2.096 5.414 -12.045 1.00 22.32 C ATOM 475 CD GLU A 32 -1.072 5.925 -13.073 1.00 70.51 C ATOM 476 OE1 GLU A 32 0.149 5.819 -12.819 1.00 43.44 O ATOM 477 OE2 GLU A 32 -1.483 6.437 -14.137 1.00 15.32 O ATOM 0 H GLU A 32 -2.389 6.994 -8.236 1.00 61.24 H new ATOM 0 HA GLU A 32 -4.261 5.895 -10.266 1.00 4.52 H new ATOM 0 HB2 GLU A 32 -2.392 7.328 -11.094 1.00 31.02 H new ATOM 0 HB3 GLU A 32 -1.231 6.300 -10.279 1.00 31.02 H new ATOM 0 HG2 GLU A 32 -1.825 4.401 -11.747 1.00 22.32 H new ATOM 0 HG3 GLU A 32 -3.076 5.356 -12.518 1.00 22.32 H new ATOM 484 N ARG A 33 -3.800 3.460 -9.831 1.00 71.34 N ATOM 485 CA ARG A 33 -3.817 2.048 -9.358 1.00 34.42 C ATOM 486 C ARG A 33 -2.436 1.332 -9.445 1.00 52.24 C ATOM 487 O ARG A 33 -1.583 1.681 -10.272 1.00 64.33 O ATOM 488 CB ARG A 33 -4.897 1.216 -10.135 1.00 63.03 C ATOM 489 CG ARG A 33 -4.478 0.711 -11.546 1.00 71.32 C ATOM 490 CD ARG A 33 -4.273 1.842 -12.573 1.00 33.01 C ATOM 491 NE ARG A 33 -3.687 1.347 -13.827 1.00 45.04 N ATOM 492 CZ ARG A 33 -3.048 2.079 -14.712 1.00 33.12 C ATOM 493 NH1 ARG A 33 -2.922 3.364 -14.572 1.00 72.32 N ATOM 494 NH2 ARG A 33 -2.545 1.508 -15.754 1.00 75.21 N ATOM 0 H ARG A 33 -4.436 3.632 -10.610 1.00 71.34 H new ATOM 0 HA ARG A 33 -4.072 2.099 -8.300 1.00 34.42 H new ATOM 0 HB2 ARG A 33 -5.170 0.353 -9.527 1.00 63.03 H new ATOM 0 HB3 ARG A 33 -5.793 1.828 -10.240 1.00 63.03 H new ATOM 0 HG2 ARG A 33 -3.554 0.140 -11.458 1.00 71.32 H new ATOM 0 HG3 ARG A 33 -5.241 0.027 -11.919 1.00 71.32 H new ATOM 0 HD2 ARG A 33 -5.230 2.319 -12.783 1.00 33.01 H new ATOM 0 HD3 ARG A 33 -3.624 2.606 -12.146 1.00 33.01 H new ATOM 0 HE ARG A 33 -3.785 0.352 -14.027 1.00 45.04 H new ATOM 0 HH11 ARG A 33 -3.324 3.830 -13.759 1.00 72.32 H new ATOM 0 HH12 ARG A 33 -2.421 3.907 -15.275 1.00 72.32 H new ATOM 0 HH21 ARG A 33 -2.646 0.501 -15.883 1.00 75.21 H new ATOM 0 HH22 ARG A 33 -2.046 2.063 -16.449 1.00 75.21 H new ATOM 508 N LEU A 34 -2.240 0.334 -8.560 1.00 72.03 N ATOM 509 CA LEU A 34 -1.098 -0.606 -8.629 1.00 21.44 C ATOM 510 C LEU A 34 -1.434 -1.788 -9.557 1.00 65.52 C ATOM 511 O LEU A 34 -2.606 -2.073 -9.833 1.00 72.32 O ATOM 512 CB LEU A 34 -0.707 -1.146 -7.215 1.00 24.31 C ATOM 513 CG LEU A 34 0.083 -0.179 -6.280 1.00 41.23 C ATOM 514 CD1 LEU A 34 1.400 0.284 -6.938 1.00 45.20 C ATOM 515 CD2 LEU A 34 -0.785 1.004 -5.846 1.00 64.51 C ATOM 0 H LEU A 34 -2.868 0.155 -7.776 1.00 72.03 H new ATOM 0 HA LEU A 34 -0.247 -0.056 -9.030 1.00 21.44 H new ATOM 0 HB2 LEU A 34 -1.621 -1.442 -6.701 1.00 24.31 H new ATOM 0 HB3 LEU A 34 -0.111 -2.048 -7.350 1.00 24.31 H new ATOM 0 HG LEU A 34 0.351 -0.730 -5.378 1.00 41.23 H new ATOM 0 HD11 LEU A 34 1.928 0.957 -6.262 1.00 45.20 H new ATOM 0 HD12 LEU A 34 2.026 -0.583 -7.149 1.00 45.20 H new ATOM 0 HD13 LEU A 34 1.178 0.806 -7.869 1.00 45.20 H new ATOM 0 HD21 LEU A 34 -0.207 1.660 -5.195 1.00 64.51 H new ATOM 0 HD22 LEU A 34 -1.109 1.560 -6.726 1.00 64.51 H new ATOM 0 HD23 LEU A 34 -1.658 0.636 -5.307 1.00 64.51 H new ATOM 527 N ALA A 35 -0.385 -2.479 -10.001 1.00 3.03 N ATOM 528 CA ALA A 35 -0.485 -3.621 -10.921 1.00 3.25 C ATOM 529 C ALA A 35 0.469 -4.745 -10.459 1.00 20.44 C ATOM 530 O ALA A 35 1.693 -4.612 -10.585 1.00 42.42 O ATOM 531 CB ALA A 35 -0.162 -3.150 -12.349 1.00 54.42 C ATOM 0 H ALA A 35 0.574 -2.261 -9.730 1.00 3.03 H new ATOM 0 HA ALA A 35 -1.498 -4.023 -10.917 1.00 3.25 H new ATOM 0 HB1 ALA A 35 -0.235 -3.993 -13.036 1.00 54.42 H new ATOM 0 HB2 ALA A 35 -0.871 -2.378 -12.647 1.00 54.42 H new ATOM 0 HB3 ALA A 35 0.849 -2.745 -12.378 1.00 54.42 H new ATOM 537 N SER A 36 -0.110 -5.824 -9.890 1.00 72.34 N ATOM 538 CA SER A 36 0.652 -6.968 -9.334 1.00 23.24 C ATOM 539 C SER A 36 1.444 -7.705 -10.438 1.00 54.33 C ATOM 540 O SER A 36 0.878 -8.488 -11.212 1.00 5.44 O ATOM 541 CB SER A 36 -0.300 -7.946 -8.593 1.00 71.43 C ATOM 542 OG SER A 36 -1.323 -8.443 -9.444 1.00 62.25 O ATOM 0 H SER A 36 -1.121 -5.929 -9.802 1.00 72.34 H new ATOM 0 HA SER A 36 1.372 -6.575 -8.616 1.00 23.24 H new ATOM 0 HB2 SER A 36 0.277 -8.781 -8.195 1.00 71.43 H new ATOM 0 HB3 SER A 36 -0.752 -7.436 -7.742 1.00 71.43 H new ATOM 0 HG SER A 36 -0.949 -8.630 -10.330 1.00 62.25 H new ATOM 548 N GLN A 37 2.752 -7.397 -10.535 1.00 45.13 N ATOM 549 CA GLN A 37 3.652 -7.963 -11.572 1.00 41.41 C ATOM 550 C GLN A 37 4.892 -8.651 -10.938 1.00 71.12 C ATOM 551 O GLN A 37 5.047 -9.876 -11.034 1.00 75.30 O ATOM 552 CB GLN A 37 4.075 -6.837 -12.557 1.00 22.53 C ATOM 553 CG GLN A 37 2.904 -6.221 -13.354 1.00 64.21 C ATOM 554 CD GLN A 37 3.292 -4.958 -14.121 1.00 34.32 C ATOM 555 OE1 GLN A 37 3.732 -5.013 -15.262 1.00 74.31 O ATOM 556 NE2 GLN A 37 3.132 -3.809 -13.497 1.00 35.33 N ATOM 0 H GLN A 37 3.219 -6.750 -9.900 1.00 45.13 H new ATOM 0 HA GLN A 37 3.112 -8.734 -12.122 1.00 41.41 H new ATOM 0 HB2 GLN A 37 4.573 -6.047 -11.996 1.00 22.53 H new ATOM 0 HB3 GLN A 37 4.806 -7.239 -13.259 1.00 22.53 H new ATOM 0 HG2 GLN A 37 2.523 -6.962 -14.057 1.00 64.21 H new ATOM 0 HG3 GLN A 37 2.091 -5.985 -12.667 1.00 64.21 H new ATOM 0 HE21 GLN A 37 2.763 -3.792 -12.546 1.00 35.33 H new ATOM 0 HE22 GLN A 37 3.377 -2.936 -13.965 1.00 35.33 H new ATOM 565 N GLY A 38 5.754 -7.860 -10.268 1.00 32.23 N ATOM 566 CA GLY A 38 7.027 -8.369 -9.717 1.00 25.01 C ATOM 567 C GLY A 38 7.459 -7.632 -8.448 1.00 4.31 C ATOM 568 O GLY A 38 7.545 -8.235 -7.370 1.00 14.20 O ATOM 0 H GLY A 38 5.593 -6.868 -10.095 1.00 32.23 H new ATOM 0 HA2 GLY A 38 6.924 -9.432 -9.497 1.00 25.01 H new ATOM 0 HA3 GLY A 38 7.808 -8.274 -10.471 1.00 25.01 H new ATOM 572 N ARG A 39 7.763 -6.324 -8.586 1.00 32.12 N ATOM 573 CA ARG A 39 8.021 -5.441 -7.422 1.00 54.12 C ATOM 574 C ARG A 39 6.713 -5.266 -6.626 1.00 53.54 C ATOM 575 O ARG A 39 6.640 -5.606 -5.445 1.00 51.02 O ATOM 576 CB ARG A 39 8.544 -4.047 -7.867 1.00 31.21 C ATOM 577 CG ARG A 39 9.826 -4.059 -8.725 1.00 33.14 C ATOM 578 CD ARG A 39 10.241 -2.637 -9.155 1.00 53.32 C ATOM 579 NE ARG A 39 11.373 -2.635 -10.098 1.00 44.35 N ATOM 580 CZ ARG A 39 11.693 -1.636 -10.902 1.00 23.05 C ATOM 581 NH1 ARG A 39 10.986 -0.546 -10.946 1.00 11.52 N ATOM 582 NH2 ARG A 39 12.716 -1.747 -11.676 1.00 72.22 N ATOM 0 H ARG A 39 7.836 -5.854 -9.488 1.00 32.12 H new ATOM 0 HA ARG A 39 8.788 -5.905 -6.802 1.00 54.12 H new ATOM 0 HB2 ARG A 39 7.756 -3.546 -8.430 1.00 31.21 H new ATOM 0 HB3 ARG A 39 8.730 -3.447 -6.976 1.00 31.21 H new ATOM 0 HG2 ARG A 39 10.637 -4.519 -8.160 1.00 33.14 H new ATOM 0 HG3 ARG A 39 9.665 -4.674 -9.610 1.00 33.14 H new ATOM 0 HD2 ARG A 39 9.389 -2.138 -9.616 1.00 53.32 H new ATOM 0 HD3 ARG A 39 10.509 -2.058 -8.271 1.00 53.32 H new ATOM 0 HE ARG A 39 11.956 -3.471 -10.133 1.00 44.35 H new ATOM 0 HH11 ARG A 39 10.163 -0.447 -10.351 1.00 11.52 H new ATOM 0 HH12 ARG A 39 11.254 0.211 -11.575 1.00 11.52 H new ATOM 0 HH21 ARG A 39 13.273 -2.601 -11.666 1.00 72.22 H new ATOM 0 HH22 ARG A 39 12.969 -0.980 -12.299 1.00 72.22 H new ATOM 596 N VAL A 40 5.692 -4.736 -7.329 1.00 61.41 N ATOM 597 CA VAL A 40 4.317 -4.596 -6.821 1.00 74.33 C ATOM 598 C VAL A 40 3.620 -5.975 -6.760 1.00 53.34 C ATOM 599 O VAL A 40 3.547 -6.689 -7.767 1.00 21.13 O ATOM 600 CB VAL A 40 3.483 -3.617 -7.730 1.00 11.24 C ATOM 601 CG1 VAL A 40 2.002 -3.549 -7.288 1.00 21.41 C ATOM 602 CG2 VAL A 40 4.136 -2.211 -7.751 1.00 43.11 C ATOM 0 H VAL A 40 5.804 -4.388 -8.281 1.00 61.41 H new ATOM 0 HA VAL A 40 4.370 -4.180 -5.815 1.00 74.33 H new ATOM 0 HB VAL A 40 3.491 -4.011 -8.746 1.00 11.24 H new ATOM 0 HG11 VAL A 40 1.459 -2.864 -7.939 1.00 21.41 H new ATOM 0 HG12 VAL A 40 1.557 -4.542 -7.354 1.00 21.41 H new ATOM 0 HG13 VAL A 40 1.945 -3.194 -6.259 1.00 21.41 H new ATOM 0 HG21 VAL A 40 3.548 -1.546 -8.383 1.00 43.11 H new ATOM 0 HG22 VAL A 40 4.171 -1.811 -6.738 1.00 43.11 H new ATOM 0 HG23 VAL A 40 5.149 -2.286 -8.147 1.00 43.11 H new ATOM 612 N GLN A 41 3.126 -6.336 -5.563 1.00 14.45 N ATOM 613 CA GLN A 41 2.444 -7.621 -5.298 1.00 32.53 C ATOM 614 C GLN A 41 1.167 -7.366 -4.455 1.00 52.45 C ATOM 615 O GLN A 41 1.257 -6.923 -3.307 1.00 13.11 O ATOM 616 CB GLN A 41 3.418 -8.586 -4.554 1.00 33.21 C ATOM 617 CG GLN A 41 4.728 -8.891 -5.326 1.00 43.31 C ATOM 618 CD GLN A 41 5.724 -9.745 -4.543 1.00 72.52 C ATOM 619 OE1 GLN A 41 6.570 -9.108 -3.762 1.00 3.44 O flip ATOM 620 NE2 GLN A 41 5.727 -10.969 -4.636 1.00 52.22 N flip ATOM 0 H GLN A 41 3.189 -5.737 -4.739 1.00 14.45 H new ATOM 0 HA GLN A 41 2.150 -8.085 -6.239 1.00 32.53 H new ATOM 0 HB2 GLN A 41 3.673 -8.152 -3.587 1.00 33.21 H new ATOM 0 HB3 GLN A 41 2.900 -9.524 -4.356 1.00 33.21 H new ATOM 0 HG2 GLN A 41 4.479 -9.402 -6.256 1.00 43.31 H new ATOM 0 HG3 GLN A 41 5.206 -7.950 -5.597 1.00 43.31 H new ATOM 0 HE21 GLN A 41 5.059 -11.435 -5.250 1.00 52.22 H new ATOM 0 HE22 GLN A 41 6.397 -11.520 -4.100 1.00 52.22 H new ATOM 629 N LEU A 42 -0.018 -7.622 -5.049 1.00 11.02 N ATOM 630 CA LEU A 42 -1.331 -7.404 -4.391 1.00 23.35 C ATOM 631 C LEU A 42 -1.866 -8.729 -3.795 1.00 12.12 C ATOM 632 O LEU A 42 -2.277 -9.634 -4.529 1.00 44.52 O ATOM 633 CB LEU A 42 -2.349 -6.806 -5.405 1.00 24.15 C ATOM 634 CG LEU A 42 -1.933 -5.446 -6.066 1.00 24.31 C ATOM 635 CD1 LEU A 42 -3.021 -4.917 -7.023 1.00 72.13 C ATOM 636 CD2 LEU A 42 -1.578 -4.387 -5.005 1.00 55.34 C ATOM 0 H LEU A 42 -0.095 -7.986 -5.999 1.00 11.02 H new ATOM 0 HA LEU A 42 -1.198 -6.693 -3.575 1.00 23.35 H new ATOM 0 HB2 LEU A 42 -2.517 -7.537 -6.196 1.00 24.15 H new ATOM 0 HB3 LEU A 42 -3.301 -6.664 -4.894 1.00 24.15 H new ATOM 0 HG LEU A 42 -1.039 -5.643 -6.658 1.00 24.31 H new ATOM 0 HD11 LEU A 42 -2.694 -3.974 -7.460 1.00 72.13 H new ATOM 0 HD12 LEU A 42 -3.192 -5.644 -7.817 1.00 72.13 H new ATOM 0 HD13 LEU A 42 -3.947 -4.759 -6.470 1.00 72.13 H new ATOM 0 HD21 LEU A 42 -1.295 -3.458 -5.499 1.00 55.34 H new ATOM 0 HD22 LEU A 42 -2.442 -4.209 -4.365 1.00 55.34 H new ATOM 0 HD23 LEU A 42 -0.745 -4.744 -4.399 1.00 55.34 H new ATOM 648 N GLU A 43 -1.843 -8.820 -2.461 1.00 51.10 N ATOM 649 CA GLU A 43 -2.230 -10.024 -1.695 1.00 11.44 C ATOM 650 C GLU A 43 -3.689 -9.869 -1.190 1.00 54.34 C ATOM 651 O GLU A 43 -3.967 -9.049 -0.308 1.00 3.01 O ATOM 652 CB GLU A 43 -1.218 -10.208 -0.514 1.00 12.23 C ATOM 653 CG GLU A 43 -1.219 -11.576 0.212 1.00 45.33 C ATOM 654 CD GLU A 43 -2.487 -11.875 1.036 1.00 13.50 C ATOM 655 OE1 GLU A 43 -2.766 -11.133 2.008 1.00 13.31 O ATOM 656 OE2 GLU A 43 -3.191 -12.861 0.730 1.00 33.42 O ATOM 0 H GLU A 43 -1.550 -8.046 -1.865 1.00 51.10 H new ATOM 0 HA GLU A 43 -2.194 -10.914 -2.323 1.00 11.44 H new ATOM 0 HB2 GLU A 43 -0.214 -10.031 -0.899 1.00 12.23 H new ATOM 0 HB3 GLU A 43 -1.418 -9.433 0.226 1.00 12.23 H new ATOM 0 HG2 GLU A 43 -1.092 -12.364 -0.530 1.00 45.33 H new ATOM 0 HG3 GLU A 43 -0.355 -11.619 0.875 1.00 45.33 H new ATOM 663 N GLN A 44 -4.614 -10.635 -1.790 1.00 61.51 N ATOM 664 CA GLN A 44 -6.028 -10.692 -1.364 1.00 54.31 C ATOM 665 C GLN A 44 -6.252 -11.957 -0.491 1.00 65.11 C ATOM 666 O GLN A 44 -6.338 -13.078 -1.012 1.00 4.12 O ATOM 667 CB GLN A 44 -6.977 -10.695 -2.612 1.00 54.53 C ATOM 668 CG GLN A 44 -7.158 -9.338 -3.351 1.00 35.02 C ATOM 669 CD GLN A 44 -5.865 -8.705 -3.888 1.00 64.44 C ATOM 670 OE1 GLN A 44 -5.227 -7.891 -3.223 1.00 21.22 O ATOM 671 NE2 GLN A 44 -5.460 -9.079 -5.090 1.00 53.23 N ATOM 0 H GLN A 44 -4.405 -11.236 -2.587 1.00 61.51 H new ATOM 0 HA GLN A 44 -6.263 -9.808 -0.771 1.00 54.31 H new ATOM 0 HB2 GLN A 44 -6.597 -11.425 -3.327 1.00 54.53 H new ATOM 0 HB3 GLN A 44 -7.959 -11.043 -2.293 1.00 54.53 H new ATOM 0 HG2 GLN A 44 -7.844 -9.486 -4.185 1.00 35.02 H new ATOM 0 HG3 GLN A 44 -7.633 -8.632 -2.669 1.00 35.02 H new ATOM 0 HE21 GLN A 44 -6.005 -9.756 -5.624 1.00 53.23 H new ATOM 0 HE22 GLN A 44 -4.603 -8.691 -5.483 1.00 53.23 H new ATOM 680 N ALA A 45 -6.319 -11.768 0.841 1.00 31.32 N ATOM 681 CA ALA A 45 -6.513 -12.876 1.812 1.00 54.14 C ATOM 682 C ALA A 45 -8.009 -13.134 2.114 1.00 71.05 C ATOM 683 O ALA A 45 -8.393 -14.265 2.429 1.00 11.10 O ATOM 684 CB ALA A 45 -5.739 -12.584 3.110 1.00 60.10 C ATOM 0 H ALA A 45 -6.241 -10.850 1.278 1.00 31.32 H new ATOM 0 HA ALA A 45 -6.119 -13.785 1.357 1.00 54.14 H new ATOM 0 HB1 ALA A 45 -5.888 -13.402 3.814 1.00 60.10 H new ATOM 0 HB2 ALA A 45 -4.677 -12.487 2.886 1.00 60.10 H new ATOM 0 HB3 ALA A 45 -6.103 -11.656 3.550 1.00 60.10 H new ATOM 690 N GLY A 46 -8.842 -12.077 2.028 1.00 21.24 N ATOM 691 CA GLY A 46 -10.294 -12.175 2.306 1.00 25.03 C ATOM 692 C GLY A 46 -10.748 -11.207 3.401 1.00 21.04 C ATOM 693 O GLY A 46 -11.817 -10.610 3.309 1.00 3.35 O ATOM 0 H GLY A 46 -8.534 -11.140 1.767 1.00 21.24 H new ATOM 0 HA2 GLY A 46 -10.850 -11.970 1.391 1.00 25.03 H new ATOM 0 HA3 GLY A 46 -10.535 -13.195 2.604 1.00 25.03 H new ATOM 697 N ALA A 47 -9.947 -11.101 4.470 1.00 3.35 N ATOM 698 CA ALA A 47 -10.119 -10.074 5.534 1.00 74.34 C ATOM 699 C ALA A 47 -8.909 -9.111 5.547 1.00 32.00 C ATOM 700 O ALA A 47 -9.025 -7.940 5.937 1.00 53.22 O ATOM 701 CB ALA A 47 -10.293 -10.753 6.908 1.00 50.51 C ATOM 0 H ALA A 47 -9.155 -11.723 4.632 1.00 3.35 H new ATOM 0 HA ALA A 47 -11.017 -9.494 5.323 1.00 74.34 H new ATOM 0 HB1 ALA A 47 -10.418 -9.991 7.677 1.00 50.51 H new ATOM 0 HB2 ALA A 47 -11.173 -11.395 6.887 1.00 50.51 H new ATOM 0 HB3 ALA A 47 -9.411 -11.353 7.132 1.00 50.51 H new ATOM 707 N ARG A 48 -7.748 -9.630 5.117 1.00 50.02 N ATOM 708 CA ARG A 48 -6.476 -8.881 5.049 1.00 50.34 C ATOM 709 C ARG A 48 -6.115 -8.523 3.585 1.00 23.41 C ATOM 710 O ARG A 48 -6.331 -9.325 2.673 1.00 14.12 O ATOM 711 CB ARG A 48 -5.349 -9.743 5.666 1.00 35.05 C ATOM 712 CG ARG A 48 -3.970 -9.051 5.745 1.00 5.25 C ATOM 713 CD ARG A 48 -2.850 -10.028 6.132 1.00 31.33 C ATOM 714 NE ARG A 48 -2.627 -11.031 5.069 1.00 30.45 N ATOM 715 CZ ARG A 48 -1.951 -12.146 5.193 1.00 22.34 C ATOM 716 NH1 ARG A 48 -1.398 -12.479 6.314 1.00 45.01 N ATOM 717 NH2 ARG A 48 -1.836 -12.930 4.177 1.00 71.24 N ATOM 0 H ARG A 48 -7.662 -10.596 4.801 1.00 50.02 H new ATOM 0 HA ARG A 48 -6.588 -7.951 5.607 1.00 50.34 H new ATOM 0 HB2 ARG A 48 -5.648 -10.041 6.671 1.00 35.05 H new ATOM 0 HB3 ARG A 48 -5.248 -10.656 5.080 1.00 35.05 H new ATOM 0 HG2 ARG A 48 -3.737 -8.598 4.781 1.00 5.25 H new ATOM 0 HG3 ARG A 48 -4.013 -8.243 6.475 1.00 5.25 H new ATOM 0 HD2 ARG A 48 -1.928 -9.476 6.314 1.00 31.33 H new ATOM 0 HD3 ARG A 48 -3.109 -10.532 7.063 1.00 31.33 H new ATOM 0 HE ARG A 48 -3.037 -10.837 4.155 1.00 30.45 H new ATOM 0 HH11 ARG A 48 -1.483 -11.868 7.126 1.00 45.01 H new ATOM 0 HH12 ARG A 48 -0.877 -13.353 6.386 1.00 45.01 H new ATOM 0 HH21 ARG A 48 -2.269 -12.680 3.288 1.00 71.24 H new ATOM 0 HH22 ARG A 48 -1.312 -13.801 4.262 1.00 71.24 H new ATOM 731 N GLN A 49 -5.570 -7.308 3.382 1.00 31.03 N ATOM 732 CA GLN A 49 -5.046 -6.847 2.072 1.00 55.31 C ATOM 733 C GLN A 49 -3.584 -6.387 2.239 1.00 11.14 C ATOM 734 O GLN A 49 -3.290 -5.593 3.140 1.00 54.21 O ATOM 735 CB GLN A 49 -5.911 -5.682 1.516 1.00 13.31 C ATOM 736 CG GLN A 49 -7.421 -5.994 1.416 1.00 33.20 C ATOM 737 CD GLN A 49 -7.773 -7.200 0.520 1.00 25.21 C ATOM 738 OE1 GLN A 49 -7.057 -7.381 -0.572 1.00 40.30 O flip ATOM 739 NE2 GLN A 49 -8.720 -7.934 0.786 1.00 63.45 N flip ATOM 0 H GLN A 49 -5.478 -6.612 4.122 1.00 31.03 H new ATOM 0 HA GLN A 49 -5.089 -7.673 1.363 1.00 55.31 H new ATOM 0 HB2 GLN A 49 -5.775 -4.809 2.154 1.00 13.31 H new ATOM 0 HB3 GLN A 49 -5.542 -5.413 0.526 1.00 13.31 H new ATOM 0 HG2 GLN A 49 -7.807 -6.179 2.418 1.00 33.20 H new ATOM 0 HG3 GLN A 49 -7.936 -5.112 1.034 1.00 33.20 H new ATOM 0 HE21 GLN A 49 -9.263 -7.779 1.636 1.00 63.45 H new ATOM 0 HE22 GLN A 49 -8.964 -8.699 0.157 1.00 63.45 H new ATOM 748 N VAL A 50 -2.656 -6.900 1.399 1.00 13.43 N ATOM 749 CA VAL A 50 -1.216 -6.552 1.500 1.00 23.12 C ATOM 750 C VAL A 50 -0.620 -6.110 0.134 1.00 43.32 C ATOM 751 O VAL A 50 -0.472 -6.920 -0.774 1.00 32.01 O ATOM 752 CB VAL A 50 -0.365 -7.749 2.086 1.00 52.51 C ATOM 753 CG1 VAL A 50 1.105 -7.332 2.306 1.00 2.54 C ATOM 754 CG2 VAL A 50 -0.978 -8.321 3.389 1.00 22.42 C ATOM 0 H VAL A 50 -2.875 -7.553 0.647 1.00 13.43 H new ATOM 0 HA VAL A 50 -1.158 -5.708 2.188 1.00 23.12 H new ATOM 0 HB VAL A 50 -0.387 -8.546 1.343 1.00 52.51 H new ATOM 0 HG11 VAL A 50 1.666 -8.175 2.710 1.00 2.54 H new ATOM 0 HG12 VAL A 50 1.543 -7.027 1.356 1.00 2.54 H new ATOM 0 HG13 VAL A 50 1.146 -6.500 3.008 1.00 2.54 H new ATOM 0 HG21 VAL A 50 -0.359 -9.141 3.753 1.00 22.42 H new ATOM 0 HG22 VAL A 50 -1.023 -7.537 4.145 1.00 22.42 H new ATOM 0 HG23 VAL A 50 -1.984 -8.689 3.187 1.00 22.42 H new ATOM 764 N LEU A 51 -0.281 -4.812 0.000 1.00 44.25 N ATOM 765 CA LEU A 51 0.520 -4.295 -1.144 1.00 34.34 C ATOM 766 C LEU A 51 2.012 -4.269 -0.745 1.00 33.23 C ATOM 767 O LEU A 51 2.408 -3.514 0.134 1.00 73.53 O ATOM 768 CB LEU A 51 -0.022 -2.886 -1.591 1.00 53.21 C ATOM 769 CG LEU A 51 0.787 -2.011 -2.643 1.00 22.03 C ATOM 770 CD1 LEU A 51 1.827 -1.105 -1.959 1.00 31.54 C ATOM 771 CD2 LEU A 51 1.448 -2.874 -3.742 1.00 24.10 C ATOM 0 H LEU A 51 -0.549 -4.093 0.672 1.00 44.25 H new ATOM 0 HA LEU A 51 0.422 -4.952 -2.008 1.00 34.34 H new ATOM 0 HB2 LEU A 51 -1.021 -3.040 -2.000 1.00 53.21 H new ATOM 0 HB3 LEU A 51 -0.135 -2.283 -0.690 1.00 53.21 H new ATOM 0 HG LEU A 51 0.054 -1.369 -3.131 1.00 22.03 H new ATOM 0 HD11 LEU A 51 2.357 -0.525 -2.714 1.00 31.54 H new ATOM 0 HD12 LEU A 51 1.322 -0.428 -1.269 1.00 31.54 H new ATOM 0 HD13 LEU A 51 2.539 -1.720 -1.408 1.00 31.54 H new ATOM 0 HD21 LEU A 51 1.988 -2.229 -4.435 1.00 24.10 H new ATOM 0 HD22 LEU A 51 2.143 -3.577 -3.283 1.00 24.10 H new ATOM 0 HD23 LEU A 51 0.679 -3.425 -4.283 1.00 24.10 H new ATOM 783 N ARG A 52 2.824 -5.122 -1.391 1.00 44.35 N ATOM 784 CA ARG A 52 4.292 -5.142 -1.205 1.00 70.31 C ATOM 785 C ARG A 52 4.996 -4.539 -2.443 1.00 13.23 C ATOM 786 O ARG A 52 4.808 -5.037 -3.545 1.00 11.12 O ATOM 787 CB ARG A 52 4.796 -6.595 -0.958 1.00 3.31 C ATOM 788 CG ARG A 52 4.053 -7.329 0.176 1.00 13.20 C ATOM 789 CD ARG A 52 4.684 -8.685 0.547 1.00 3.42 C ATOM 790 NE ARG A 52 6.013 -8.535 1.168 1.00 71.24 N ATOM 791 CZ ARG A 52 6.778 -9.519 1.585 1.00 2.41 C ATOM 792 NH1 ARG A 52 6.420 -10.763 1.462 1.00 54.42 N ATOM 793 NH2 ARG A 52 7.909 -9.247 2.144 1.00 51.33 N ATOM 0 H ARG A 52 2.486 -5.817 -2.056 1.00 44.35 H new ATOM 0 HA ARG A 52 4.535 -4.539 -0.330 1.00 70.31 H new ATOM 0 HB2 ARG A 52 4.689 -7.168 -1.879 1.00 3.31 H new ATOM 0 HB3 ARG A 52 5.860 -6.565 -0.722 1.00 3.31 H new ATOM 0 HG2 ARG A 52 4.035 -6.692 1.060 1.00 13.20 H new ATOM 0 HG3 ARG A 52 3.017 -7.489 -0.123 1.00 13.20 H new ATOM 0 HD2 ARG A 52 4.023 -9.215 1.233 1.00 3.42 H new ATOM 0 HD3 ARG A 52 4.772 -9.299 -0.349 1.00 3.42 H new ATOM 0 HE ARG A 52 6.369 -7.586 1.284 1.00 71.24 H new ATOM 0 HH11 ARG A 52 5.525 -10.996 1.033 1.00 54.42 H new ATOM 0 HH12 ARG A 52 7.035 -11.506 1.795 1.00 54.42 H new ATOM 0 HH21 ARG A 52 8.201 -8.276 2.258 1.00 51.33 H new ATOM 0 HH22 ARG A 52 8.511 -10.003 2.471 1.00 51.33 H new ATOM 807 N VAL A 53 5.767 -3.441 -2.257 1.00 51.42 N ATOM 808 CA VAL A 53 6.631 -2.859 -3.322 1.00 14.22 C ATOM 809 C VAL A 53 8.118 -3.138 -2.991 1.00 53.13 C ATOM 810 O VAL A 53 8.702 -2.491 -2.117 1.00 63.33 O ATOM 811 CB VAL A 53 6.406 -1.306 -3.503 1.00 72.45 C ATOM 812 CG1 VAL A 53 7.342 -0.718 -4.598 1.00 42.14 C ATOM 813 CG2 VAL A 53 4.924 -0.991 -3.823 1.00 62.44 C ATOM 0 H VAL A 53 5.811 -2.934 -1.373 1.00 51.42 H new ATOM 0 HA VAL A 53 6.356 -3.336 -4.263 1.00 14.22 H new ATOM 0 HB VAL A 53 6.659 -0.828 -2.557 1.00 72.45 H new ATOM 0 HG11 VAL A 53 7.160 0.352 -4.696 1.00 42.14 H new ATOM 0 HG12 VAL A 53 8.382 -0.885 -4.316 1.00 42.14 H new ATOM 0 HG13 VAL A 53 7.141 -1.209 -5.550 1.00 42.14 H new ATOM 0 HG21 VAL A 53 4.798 0.085 -3.942 1.00 62.44 H new ATOM 0 HG22 VAL A 53 4.636 -1.495 -4.746 1.00 62.44 H new ATOM 0 HG23 VAL A 53 4.293 -1.342 -3.006 1.00 62.44 H new ATOM 823 N GLN A 54 8.705 -4.134 -3.674 1.00 31.44 N ATOM 824 CA GLN A 54 10.116 -4.531 -3.476 1.00 33.10 C ATOM 825 C GLN A 54 11.084 -3.508 -4.123 1.00 21.20 C ATOM 826 O GLN A 54 10.911 -3.129 -5.288 1.00 73.22 O ATOM 827 CB GLN A 54 10.341 -5.957 -4.040 1.00 2.23 C ATOM 828 CG GLN A 54 9.502 -7.049 -3.338 1.00 3.01 C ATOM 829 CD GLN A 54 9.721 -8.466 -3.890 1.00 14.03 C ATOM 830 OE1 GLN A 54 9.997 -8.660 -5.069 1.00 13.54 O ATOM 831 NE2 GLN A 54 9.601 -9.470 -3.040 1.00 62.54 N ATOM 0 H GLN A 54 8.219 -4.688 -4.379 1.00 31.44 H new ATOM 0 HA GLN A 54 10.331 -4.541 -2.407 1.00 33.10 H new ATOM 0 HB2 GLN A 54 10.103 -5.958 -5.104 1.00 2.23 H new ATOM 0 HB3 GLN A 54 11.397 -6.210 -3.949 1.00 2.23 H new ATOM 0 HG2 GLN A 54 9.739 -7.045 -2.274 1.00 3.01 H new ATOM 0 HG3 GLN A 54 8.446 -6.795 -3.430 1.00 3.01 H new ATOM 0 HE21 GLN A 54 9.371 -9.287 -2.063 1.00 62.54 H new ATOM 0 HE22 GLN A 54 9.739 -10.429 -3.360 1.00 62.54 H new ATOM 840 N GLY A 55 12.108 -3.093 -3.351 1.00 34.14 N ATOM 841 CA GLY A 55 13.022 -2.011 -3.753 1.00 21.20 C ATOM 842 C GLY A 55 12.507 -0.628 -3.333 1.00 70.04 C ATOM 843 O GLY A 55 12.567 0.331 -4.109 1.00 31.03 O ATOM 0 H GLY A 55 12.322 -3.496 -2.439 1.00 34.14 H new ATOM 0 HA2 GLY A 55 14.002 -2.182 -3.308 1.00 21.20 H new ATOM 0 HA3 GLY A 55 13.155 -2.034 -4.835 1.00 21.20 H new ATOM 847 N ALA A 56 12.021 -0.533 -2.082 1.00 12.31 N ATOM 848 CA ALA A 56 11.404 0.691 -1.525 1.00 21.42 C ATOM 849 C ALA A 56 12.449 1.630 -0.874 1.00 1.25 C ATOM 850 O ALA A 56 13.076 1.265 0.120 1.00 45.41 O ATOM 851 CB ALA A 56 10.312 0.306 -0.509 1.00 65.01 C ATOM 0 H ALA A 56 12.044 -1.309 -1.421 1.00 12.31 H new ATOM 0 HA ALA A 56 10.955 1.243 -2.350 1.00 21.42 H new ATOM 0 HB1 ALA A 56 9.860 1.210 -0.101 1.00 65.01 H new ATOM 0 HB2 ALA A 56 9.547 -0.290 -1.006 1.00 65.01 H new ATOM 0 HB3 ALA A 56 10.756 -0.275 0.300 1.00 65.01 H new ATOM 857 N ARG A 57 12.639 2.840 -1.456 1.00 42.32 N ATOM 858 CA ARG A 57 13.532 3.901 -0.908 1.00 20.33 C ATOM 859 C ARG A 57 12.807 5.276 -0.781 1.00 73.31 C ATOM 860 O ARG A 57 12.351 5.653 0.303 1.00 45.31 O ATOM 861 CB ARG A 57 14.826 4.082 -1.779 1.00 31.42 C ATOM 862 CG ARG A 57 15.971 3.066 -1.533 1.00 44.22 C ATOM 863 CD ARG A 57 15.722 1.689 -2.168 1.00 54.20 C ATOM 864 NE ARG A 57 15.552 1.778 -3.634 1.00 42.22 N ATOM 865 CZ ARG A 57 15.807 0.820 -4.495 1.00 70.35 C ATOM 866 NH1 ARG A 57 16.282 -0.323 -4.116 1.00 44.05 N ATOM 867 NH2 ARG A 57 15.594 1.024 -5.751 1.00 53.05 N ATOM 0 H ARG A 57 12.176 3.112 -2.323 1.00 42.32 H new ATOM 0 HA ARG A 57 13.816 3.563 0.088 1.00 20.33 H new ATOM 0 HB2 ARG A 57 14.541 4.027 -2.830 1.00 31.42 H new ATOM 0 HB3 ARG A 57 15.216 5.085 -1.606 1.00 31.42 H new ATOM 0 HG2 ARG A 57 16.900 3.476 -1.929 1.00 44.22 H new ATOM 0 HG3 ARG A 57 16.110 2.941 -0.459 1.00 44.22 H new ATOM 0 HD2 ARG A 57 16.558 1.028 -1.939 1.00 54.20 H new ATOM 0 HD3 ARG A 57 14.832 1.242 -1.726 1.00 54.20 H new ATOM 0 HE ARG A 57 15.206 2.661 -4.009 1.00 42.22 H new ATOM 0 HH11 ARG A 57 16.467 -0.496 -3.128 1.00 44.05 H new ATOM 0 HH12 ARG A 57 16.471 -1.051 -4.805 1.00 44.05 H new ATOM 0 HH21 ARG A 57 15.231 1.923 -6.067 1.00 53.05 H new ATOM 0 HH22 ARG A 57 15.789 0.286 -6.428 1.00 53.05 H new ATOM 881 N SER A 58 12.708 6.014 -1.907 1.00 35.22 N ATOM 882 CA SER A 58 12.385 7.467 -1.909 1.00 13.50 C ATOM 883 C SER A 58 10.908 7.742 -2.266 1.00 41.44 C ATOM 884 O SER A 58 10.089 7.990 -1.368 1.00 14.30 O ATOM 885 CB SER A 58 13.344 8.205 -2.883 1.00 21.51 C ATOM 886 OG SER A 58 13.299 7.645 -4.189 1.00 53.20 O ATOM 0 H SER A 58 12.848 5.626 -2.840 1.00 35.22 H new ATOM 0 HA SER A 58 12.529 7.848 -0.898 1.00 13.50 H new ATOM 0 HB2 SER A 58 13.074 9.260 -2.930 1.00 21.51 H new ATOM 0 HB3 SER A 58 14.363 8.153 -2.500 1.00 21.51 H new ATOM 0 HG SER A 58 13.913 8.134 -4.776 1.00 53.20 H new ATOM 892 N GLY A 59 10.564 7.639 -3.574 1.00 61.54 N ATOM 893 CA GLY A 59 9.215 7.958 -4.070 1.00 20.15 C ATOM 894 C GLY A 59 8.138 6.948 -3.653 1.00 64.14 C ATOM 895 O GLY A 59 6.953 7.171 -3.902 1.00 13.43 O ATOM 0 H GLY A 59 11.211 7.335 -4.302 1.00 61.54 H new ATOM 0 HA2 GLY A 59 8.931 8.946 -3.708 1.00 20.15 H new ATOM 0 HA3 GLY A 59 9.244 8.014 -5.158 1.00 20.15 H new ATOM 899 N ASP A 60 8.567 5.843 -3.010 1.00 21.23 N ATOM 900 CA ASP A 60 7.674 4.781 -2.487 1.00 71.42 C ATOM 901 C ASP A 60 6.845 5.286 -1.281 1.00 71.13 C ATOM 902 O ASP A 60 5.769 4.754 -0.986 1.00 13.23 O ATOM 903 CB ASP A 60 8.524 3.557 -2.095 1.00 73.34 C ATOM 904 CG ASP A 60 9.465 3.145 -3.230 1.00 15.54 C ATOM 905 OD1 ASP A 60 10.543 3.773 -3.366 1.00 3.33 O ATOM 906 OD2 ASP A 60 9.117 2.240 -4.018 1.00 2.32 O ATOM 0 H ASP A 60 9.555 5.658 -2.836 1.00 21.23 H new ATOM 0 HA ASP A 60 6.966 4.497 -3.266 1.00 71.42 H new ATOM 0 HB2 ASP A 60 9.106 3.787 -1.203 1.00 73.34 H new ATOM 0 HB3 ASP A 60 7.869 2.723 -1.842 1.00 73.34 H new ATOM 911 N ALA A 61 7.371 6.320 -0.599 1.00 74.43 N ATOM 912 CA ALA A 61 6.662 7.035 0.471 1.00 72.24 C ATOM 913 C ALA A 61 5.562 7.925 -0.142 1.00 72.04 C ATOM 914 O ALA A 61 5.832 8.696 -1.069 1.00 24.14 O ATOM 915 CB ALA A 61 7.654 7.878 1.287 1.00 4.42 C ATOM 0 H ALA A 61 8.307 6.683 -0.779 1.00 74.43 H new ATOM 0 HA ALA A 61 6.194 6.314 1.142 1.00 72.24 H new ATOM 0 HB1 ALA A 61 7.120 8.404 2.078 1.00 4.42 H new ATOM 0 HB2 ALA A 61 8.407 7.226 1.730 1.00 4.42 H new ATOM 0 HB3 ALA A 61 8.140 8.602 0.633 1.00 4.42 H new ATOM 921 N GLY A 62 4.334 7.796 0.365 1.00 11.43 N ATOM 922 CA GLY A 62 3.192 8.522 -0.193 1.00 24.42 C ATOM 923 C GLY A 62 1.845 7.994 0.291 1.00 4.11 C ATOM 924 O GLY A 62 1.787 7.038 1.063 1.00 65.41 O ATOM 0 H GLY A 62 4.106 7.197 1.159 1.00 11.43 H new ATOM 0 HA2 GLY A 62 3.277 9.576 0.071 1.00 24.42 H new ATOM 0 HA3 GLY A 62 3.228 8.461 -1.281 1.00 24.42 H new ATOM 928 N GLU A 63 0.753 8.627 -0.159 1.00 2.21 N ATOM 929 CA GLU A 63 -0.612 8.251 0.257 1.00 14.12 C ATOM 930 C GLU A 63 -1.142 7.096 -0.614 1.00 15.13 C ATOM 931 O GLU A 63 -1.303 7.252 -1.827 1.00 32.03 O ATOM 932 CB GLU A 63 -1.586 9.457 0.180 1.00 61.23 C ATOM 933 CG GLU A 63 -1.206 10.690 1.045 1.00 51.42 C ATOM 934 CD GLU A 63 -0.007 11.496 0.500 1.00 42.34 C ATOM 935 OE1 GLU A 63 -0.166 12.199 -0.518 1.00 22.54 O ATOM 936 OE2 GLU A 63 1.105 11.405 1.064 1.00 23.42 O ATOM 0 H GLU A 63 0.786 9.407 -0.815 1.00 2.21 H new ATOM 0 HA GLU A 63 -0.558 7.924 1.296 1.00 14.12 H new ATOM 0 HB2 GLU A 63 -1.659 9.775 -0.860 1.00 61.23 H new ATOM 0 HB3 GLU A 63 -2.578 9.118 0.480 1.00 61.23 H new ATOM 0 HG2 GLU A 63 -2.071 11.350 1.118 1.00 51.42 H new ATOM 0 HG3 GLU A 63 -0.975 10.354 2.056 1.00 51.42 H new ATOM 943 N TYR A 64 -1.391 5.933 0.006 1.00 41.50 N ATOM 944 CA TYR A 64 -1.980 4.765 -0.687 1.00 13.55 C ATOM 945 C TYR A 64 -3.476 4.626 -0.357 1.00 52.23 C ATOM 946 O TYR A 64 -3.861 4.491 0.802 1.00 4.22 O ATOM 947 CB TYR A 64 -1.229 3.466 -0.328 1.00 34.54 C ATOM 948 CG TYR A 64 0.185 3.378 -0.917 1.00 63.32 C ATOM 949 CD1 TYR A 64 1.238 4.109 -0.368 1.00 61.43 C ATOM 950 CD2 TYR A 64 0.466 2.545 -2.005 1.00 14.04 C ATOM 951 CE1 TYR A 64 2.517 4.011 -0.875 1.00 4.14 C ATOM 952 CE2 TYR A 64 1.742 2.444 -2.512 1.00 65.15 C ATOM 953 CZ TYR A 64 2.764 3.172 -1.946 1.00 2.34 C ATOM 954 OH TYR A 64 4.032 3.077 -2.474 1.00 54.21 O ATOM 0 H TYR A 64 -1.194 5.771 0.993 1.00 41.50 H new ATOM 0 HA TYR A 64 -1.877 4.933 -1.759 1.00 13.55 H new ATOM 0 HB2 TYR A 64 -1.165 3.384 0.757 1.00 34.54 H new ATOM 0 HB3 TYR A 64 -1.811 2.614 -0.679 1.00 34.54 H new ATOM 0 HD1 TYR A 64 1.049 4.764 0.470 1.00 61.43 H new ATOM 0 HD2 TYR A 64 -0.331 1.972 -2.455 1.00 14.04 H new ATOM 0 HE1 TYR A 64 3.320 4.586 -0.438 1.00 4.14 H new ATOM 0 HE2 TYR A 64 1.941 1.795 -3.352 1.00 65.15 H new ATOM 0 HH TYR A 64 4.666 3.538 -1.886 1.00 54.21 H new ATOM 964 N LEU A 65 -4.297 4.623 -1.400 1.00 0.03 N ATOM 965 CA LEU A 65 -5.753 4.534 -1.288 1.00 60.12 C ATOM 966 C LEU A 65 -6.191 3.054 -1.415 1.00 54.15 C ATOM 967 O LEU A 65 -6.219 2.489 -2.515 1.00 45.34 O ATOM 968 CB LEU A 65 -6.369 5.412 -2.404 1.00 0.52 C ATOM 969 CG LEU A 65 -7.920 5.513 -2.454 1.00 10.21 C ATOM 970 CD1 LEU A 65 -8.493 6.179 -1.180 1.00 45.55 C ATOM 971 CD2 LEU A 65 -8.356 6.253 -3.741 1.00 0.20 C ATOM 0 H LEU A 65 -3.968 4.683 -2.364 1.00 0.03 H new ATOM 0 HA LEU A 65 -6.099 4.895 -0.319 1.00 60.12 H new ATOM 0 HB2 LEU A 65 -5.968 6.420 -2.301 1.00 0.52 H new ATOM 0 HB3 LEU A 65 -6.024 5.029 -3.364 1.00 0.52 H new ATOM 0 HG LEU A 65 -8.333 4.505 -2.482 1.00 10.21 H new ATOM 0 HD11 LEU A 65 -9.579 6.231 -1.254 1.00 45.55 H new ATOM 0 HD12 LEU A 65 -8.216 5.590 -0.306 1.00 45.55 H new ATOM 0 HD13 LEU A 65 -8.087 7.186 -1.082 1.00 45.55 H new ATOM 0 HD21 LEU A 65 -9.443 6.321 -3.771 1.00 0.20 H new ATOM 0 HD22 LEU A 65 -7.929 7.256 -3.746 1.00 0.20 H new ATOM 0 HD23 LEU A 65 -8.003 5.704 -4.614 1.00 0.20 H new ATOM 983 N CYS A 66 -6.473 2.425 -0.263 1.00 25.22 N ATOM 984 CA CYS A 66 -6.961 1.033 -0.196 1.00 43.31 C ATOM 985 C CYS A 66 -8.508 1.021 -0.239 1.00 1.14 C ATOM 986 O CYS A 66 -9.185 1.071 0.793 1.00 10.44 O ATOM 987 CB CYS A 66 -6.423 0.350 1.084 1.00 34.33 C ATOM 988 SG CYS A 66 -6.777 -1.415 1.206 1.00 52.24 S ATOM 0 H CYS A 66 -6.370 2.866 0.651 1.00 25.22 H new ATOM 0 HA CYS A 66 -6.595 0.471 -1.055 1.00 43.31 H new ATOM 0 HB2 CYS A 66 -5.343 0.494 1.129 1.00 34.33 H new ATOM 0 HB3 CYS A 66 -6.848 0.852 1.953 1.00 34.33 H new ATOM 0 HG CYS A 66 -5.684 -2.091 1.010 1.00 52.24 H new ATOM 994 N ASP A 67 -9.041 0.987 -1.466 1.00 2.34 N ATOM 995 CA ASP A 67 -10.485 1.051 -1.750 1.00 65.13 C ATOM 996 C ASP A 67 -11.203 -0.271 -1.353 1.00 20.44 C ATOM 997 O ASP A 67 -11.233 -1.238 -2.120 1.00 14.43 O ATOM 998 CB ASP A 67 -10.676 1.402 -3.250 1.00 51.31 C ATOM 999 CG ASP A 67 -12.144 1.562 -3.667 1.00 54.11 C ATOM 1000 OD1 ASP A 67 -12.758 2.592 -3.317 1.00 75.45 O ATOM 1001 OD2 ASP A 67 -12.689 0.670 -4.348 1.00 32.21 O ATOM 0 H ASP A 67 -8.471 0.913 -2.309 1.00 2.34 H new ATOM 0 HA ASP A 67 -10.947 1.830 -1.144 1.00 65.13 H new ATOM 0 HB2 ASP A 67 -10.143 2.328 -3.467 1.00 51.31 H new ATOM 0 HB3 ASP A 67 -10.219 0.621 -3.857 1.00 51.31 H new ATOM 1006 N ALA A 68 -11.760 -0.285 -0.127 1.00 1.41 N ATOM 1007 CA ALA A 68 -12.390 -1.477 0.499 1.00 32.32 C ATOM 1008 C ALA A 68 -13.805 -1.789 -0.071 1.00 51.21 C ATOM 1009 O ALA A 68 -14.420 -0.918 -0.691 1.00 33.12 O ATOM 1010 CB ALA A 68 -12.469 -1.247 2.018 1.00 63.31 C ATOM 0 H ALA A 68 -11.788 0.541 0.470 1.00 1.41 H new ATOM 0 HA ALA A 68 -11.771 -2.344 0.268 1.00 32.32 H new ATOM 0 HB1 ALA A 68 -12.929 -2.113 2.494 1.00 63.31 H new ATOM 0 HB2 ALA A 68 -11.465 -1.105 2.417 1.00 63.31 H new ATOM 0 HB3 ALA A 68 -13.069 -0.360 2.221 1.00 63.31 H new ATOM 1016 N PRO A 69 -14.360 -3.040 0.146 1.00 1.24 N ATOM 1017 CA PRO A 69 -15.762 -3.377 -0.246 1.00 65.22 C ATOM 1018 C PRO A 69 -16.843 -2.771 0.696 1.00 15.33 C ATOM 1019 O PRO A 69 -18.044 -2.923 0.444 1.00 60.11 O ATOM 1020 CB PRO A 69 -15.775 -4.924 -0.182 1.00 52.22 C ATOM 1021 CG PRO A 69 -14.769 -5.265 0.874 1.00 1.02 C ATOM 1022 CD PRO A 69 -13.666 -4.234 0.731 1.00 74.14 C ATOM 0 HA PRO A 69 -16.015 -2.964 -1.223 1.00 65.22 H new ATOM 0 HB2 PRO A 69 -16.764 -5.302 0.076 1.00 52.22 H new ATOM 0 HB3 PRO A 69 -15.506 -5.363 -1.143 1.00 52.22 H new ATOM 0 HG2 PRO A 69 -15.215 -5.227 1.868 1.00 1.02 H new ATOM 0 HG3 PRO A 69 -14.383 -6.275 0.736 1.00 1.02 H new ATOM 0 HD2 PRO A 69 -13.211 -4.000 1.694 1.00 74.14 H new ATOM 0 HD3 PRO A 69 -12.868 -4.591 0.080 1.00 74.14 H new ATOM 1030 N GLN A 70 -16.407 -2.101 1.785 1.00 60.00 N ATOM 1031 CA GLN A 70 -17.314 -1.458 2.767 1.00 13.23 C ATOM 1032 C GLN A 70 -17.090 0.075 2.808 1.00 72.44 C ATOM 1033 O GLN A 70 -18.030 0.855 2.612 1.00 74.05 O ATOM 1034 CB GLN A 70 -17.101 -2.077 4.180 1.00 61.54 C ATOM 1035 CG GLN A 70 -18.029 -1.518 5.285 1.00 32.14 C ATOM 1036 CD GLN A 70 -19.525 -1.753 5.010 1.00 65.01 C ATOM 1037 OE1 GLN A 70 -20.084 -2.768 5.392 1.00 54.51 O ATOM 1038 NE2 GLN A 70 -20.177 -0.819 4.338 1.00 72.14 N ATOM 0 H GLN A 70 -15.418 -1.990 2.010 1.00 60.00 H new ATOM 0 HA GLN A 70 -18.342 -1.640 2.454 1.00 13.23 H new ATOM 0 HB2 GLN A 70 -17.248 -3.155 4.114 1.00 61.54 H new ATOM 0 HB3 GLN A 70 -16.066 -1.914 4.479 1.00 61.54 H new ATOM 0 HG2 GLN A 70 -17.766 -1.980 6.237 1.00 32.14 H new ATOM 0 HG3 GLN A 70 -17.851 -0.448 5.390 1.00 32.14 H new ATOM 0 HE21 GLN A 70 -19.689 0.021 4.029 1.00 72.14 H new ATOM 0 HE22 GLN A 70 -21.168 -0.939 4.129 1.00 72.14 H new ATOM 1047 N ASP A 71 -15.835 0.490 3.071 1.00 2.31 N ATOM 1048 CA ASP A 71 -15.461 1.917 3.208 1.00 34.13 C ATOM 1049 C ASP A 71 -13.969 2.112 2.838 1.00 44.14 C ATOM 1050 O ASP A 71 -13.091 1.525 3.481 1.00 71.31 O ATOM 1051 CB ASP A 71 -15.739 2.397 4.659 1.00 41.12 C ATOM 1052 CG ASP A 71 -15.505 3.904 4.856 1.00 3.23 C ATOM 1053 OD1 ASP A 71 -16.374 4.703 4.444 1.00 3.11 O ATOM 1054 OD2 ASP A 71 -14.461 4.298 5.421 1.00 3.13 O ATOM 0 H ASP A 71 -15.051 -0.151 3.195 1.00 2.31 H new ATOM 0 HA ASP A 71 -16.063 2.516 2.525 1.00 34.13 H new ATOM 0 HB2 ASP A 71 -16.770 2.159 4.922 1.00 41.12 H new ATOM 0 HB3 ASP A 71 -15.099 1.844 5.346 1.00 41.12 H new ATOM 1059 N SER A 72 -13.706 2.939 1.802 1.00 3.12 N ATOM 1060 CA SER A 72 -12.338 3.180 1.269 1.00 31.21 C ATOM 1061 C SER A 72 -11.411 3.825 2.327 1.00 74.21 C ATOM 1062 O SER A 72 -11.761 4.843 2.935 1.00 61.44 O ATOM 1063 CB SER A 72 -12.399 4.077 0.009 1.00 45.12 C ATOM 1064 OG SER A 72 -11.111 4.273 -0.553 1.00 43.03 O ATOM 0 H SER A 72 -14.432 3.460 1.309 1.00 3.12 H new ATOM 0 HA SER A 72 -11.919 2.209 1.004 1.00 31.21 H new ATOM 0 HB2 SER A 72 -13.055 3.621 -0.732 1.00 45.12 H new ATOM 0 HB3 SER A 72 -12.834 5.042 0.269 1.00 45.12 H new ATOM 0 HG SER A 72 -11.198 4.704 -1.429 1.00 43.03 H new ATOM 1070 N ARG A 73 -10.229 3.217 2.537 1.00 63.01 N ATOM 1071 CA ARG A 73 -9.249 3.666 3.550 1.00 64.44 C ATOM 1072 C ARG A 73 -8.029 4.336 2.885 1.00 11.53 C ATOM 1073 O ARG A 73 -7.632 3.958 1.784 1.00 52.45 O ATOM 1074 CB ARG A 73 -8.780 2.465 4.429 1.00 44.03 C ATOM 1075 CG ARG A 73 -8.083 2.859 5.769 1.00 72.24 C ATOM 1076 CD ARG A 73 -9.080 3.268 6.892 1.00 73.05 C ATOM 1077 NE ARG A 73 -9.908 4.454 6.555 1.00 43.53 N ATOM 1078 CZ ARG A 73 -11.216 4.449 6.332 1.00 70.23 C ATOM 1079 NH1 ARG A 73 -11.908 3.354 6.399 1.00 33.45 N ATOM 1080 NH2 ARG A 73 -11.821 5.543 6.027 1.00 75.41 N ATOM 0 H ARG A 73 -9.924 2.399 2.010 1.00 63.01 H new ATOM 0 HA ARG A 73 -9.743 4.401 4.186 1.00 64.44 H new ATOM 0 HB2 ARG A 73 -9.645 1.842 4.657 1.00 44.03 H new ATOM 0 HB3 ARG A 73 -8.092 1.854 3.845 1.00 44.03 H new ATOM 0 HG2 ARG A 73 -7.481 2.019 6.117 1.00 72.24 H new ATOM 0 HG3 ARG A 73 -7.398 3.686 5.583 1.00 72.24 H new ATOM 0 HD2 ARG A 73 -9.738 2.426 7.105 1.00 73.05 H new ATOM 0 HD3 ARG A 73 -8.520 3.474 7.804 1.00 73.05 H new ATOM 0 HE ARG A 73 -9.429 5.352 6.489 1.00 43.53 H new ATOM 0 HH11 ARG A 73 -11.448 2.473 6.627 1.00 33.45 H new ATOM 0 HH12 ARG A 73 -12.913 3.374 6.224 1.00 33.45 H new ATOM 0 HH21 ARG A 73 -11.295 6.414 5.957 1.00 75.41 H new ATOM 0 HH22 ARG A 73 -12.826 5.539 5.856 1.00 75.41 H new ATOM 1094 N ILE A 74 -7.441 5.335 3.565 1.00 5.14 N ATOM 1095 CA ILE A 74 -6.201 6.006 3.111 1.00 45.02 C ATOM 1096 C ILE A 74 -5.009 5.610 4.022 1.00 33.32 C ATOM 1097 O ILE A 74 -5.174 5.386 5.230 1.00 4.03 O ATOM 1098 CB ILE A 74 -6.355 7.574 3.112 1.00 51.03 C ATOM 1099 CG1 ILE A 74 -7.621 8.028 2.318 1.00 74.30 C ATOM 1100 CG2 ILE A 74 -5.075 8.266 2.555 1.00 11.01 C ATOM 1101 CD1 ILE A 74 -7.883 9.528 2.367 1.00 23.33 C ATOM 0 H ILE A 74 -7.807 5.703 4.443 1.00 5.14 H new ATOM 0 HA ILE A 74 -6.011 5.678 2.089 1.00 45.02 H new ATOM 0 HB ILE A 74 -6.485 7.885 4.148 1.00 51.03 H new ATOM 0 HG12 ILE A 74 -7.512 7.723 1.277 1.00 74.30 H new ATOM 0 HG13 ILE A 74 -8.492 7.505 2.714 1.00 74.30 H new ATOM 0 HG21 ILE A 74 -5.211 9.347 2.568 1.00 11.01 H new ATOM 0 HG22 ILE A 74 -4.219 8.001 3.175 1.00 11.01 H new ATOM 0 HG23 ILE A 74 -4.898 7.935 1.532 1.00 11.01 H new ATOM 0 HD11 ILE A 74 -8.779 9.760 1.791 1.00 23.33 H new ATOM 0 HD12 ILE A 74 -8.026 9.839 3.402 1.00 23.33 H new ATOM 0 HD13 ILE A 74 -7.032 10.060 1.943 1.00 23.33 H new ATOM 1113 N PHE A 75 -3.818 5.537 3.415 1.00 31.00 N ATOM 1114 CA PHE A 75 -2.536 5.299 4.102 1.00 74.23 C ATOM 1115 C PHE A 75 -1.688 6.581 4.140 1.00 22.42 C ATOM 1116 O PHE A 75 -1.633 7.321 3.158 1.00 2.54 O ATOM 1117 CB PHE A 75 -1.728 4.183 3.378 1.00 13.03 C ATOM 1118 CG PHE A 75 -2.154 2.756 3.686 1.00 3.51 C ATOM 1119 CD1 PHE A 75 -3.433 2.306 3.380 1.00 71.41 C ATOM 1120 CD2 PHE A 75 -1.267 1.869 4.300 1.00 1.52 C ATOM 1121 CE1 PHE A 75 -3.811 1.018 3.677 1.00 42.15 C ATOM 1122 CE2 PHE A 75 -1.650 0.585 4.596 1.00 40.13 C ATOM 1123 CZ PHE A 75 -2.918 0.161 4.284 1.00 42.12 C ATOM 0 H PHE A 75 -3.713 5.644 2.406 1.00 31.00 H new ATOM 0 HA PHE A 75 -2.762 4.986 5.121 1.00 74.23 H new ATOM 0 HB2 PHE A 75 -1.807 4.342 2.303 1.00 13.03 H new ATOM 0 HB3 PHE A 75 -0.676 4.293 3.640 1.00 13.03 H new ATOM 0 HD1 PHE A 75 -4.136 2.974 2.905 1.00 71.41 H new ATOM 0 HD2 PHE A 75 -0.268 2.198 4.545 1.00 1.52 H new ATOM 0 HE1 PHE A 75 -4.807 0.678 3.435 1.00 42.15 H new ATOM 0 HE2 PHE A 75 -0.956 -0.091 5.073 1.00 40.13 H new ATOM 0 HZ PHE A 75 -3.218 -0.850 4.516 1.00 42.12 H new ATOM 1133 N LEU A 76 -1.035 6.834 5.285 1.00 61.23 N ATOM 1134 CA LEU A 76 0.088 7.785 5.367 1.00 1.12 C ATOM 1135 C LEU A 76 1.383 6.966 5.480 1.00 60.31 C ATOM 1136 O LEU A 76 1.764 6.521 6.569 1.00 3.43 O ATOM 1137 CB LEU A 76 -0.076 8.754 6.566 1.00 43.25 C ATOM 1138 CG LEU A 76 -1.347 9.651 6.525 1.00 13.15 C ATOM 1139 CD1 LEU A 76 -1.463 10.531 7.784 1.00 5.20 C ATOM 1140 CD2 LEU A 76 -1.392 10.503 5.230 1.00 33.51 C ATOM 0 H LEU A 76 -1.267 6.390 6.174 1.00 61.23 H new ATOM 0 HA LEU A 76 0.116 8.409 4.474 1.00 1.12 H new ATOM 0 HB2 LEU A 76 -0.093 8.169 7.485 1.00 43.25 H new ATOM 0 HB3 LEU A 76 0.802 9.398 6.615 1.00 43.25 H new ATOM 0 HG LEU A 76 -2.213 8.989 6.515 1.00 13.15 H new ATOM 0 HD11 LEU A 76 -2.363 11.143 7.719 1.00 5.20 H new ATOM 0 HD12 LEU A 76 -1.520 9.896 8.668 1.00 5.20 H new ATOM 0 HD13 LEU A 76 -0.589 11.178 7.858 1.00 5.20 H new ATOM 0 HD21 LEU A 76 -2.291 11.119 5.231 1.00 33.51 H new ATOM 0 HD22 LEU A 76 -0.512 11.145 5.186 1.00 33.51 H new ATOM 0 HD23 LEU A 76 -1.404 9.845 4.361 1.00 33.51 H new ATOM 1152 N VAL A 77 2.012 6.712 4.325 1.00 1.21 N ATOM 1153 CA VAL A 77 3.197 5.844 4.226 1.00 33.12 C ATOM 1154 C VAL A 77 4.489 6.670 4.127 1.00 24.02 C ATOM 1155 O VAL A 77 4.589 7.602 3.324 1.00 22.44 O ATOM 1156 CB VAL A 77 3.083 4.876 2.996 1.00 22.13 C ATOM 1157 CG1 VAL A 77 4.388 4.082 2.758 1.00 54.24 C ATOM 1158 CG2 VAL A 77 1.877 3.925 3.173 1.00 12.13 C ATOM 0 H VAL A 77 1.715 7.102 3.431 1.00 1.21 H new ATOM 0 HA VAL A 77 3.240 5.248 5.138 1.00 33.12 H new ATOM 0 HB VAL A 77 2.920 5.487 2.108 1.00 22.13 H new ATOM 0 HG11 VAL A 77 4.262 3.425 1.897 1.00 54.24 H new ATOM 0 HG12 VAL A 77 5.207 4.776 2.569 1.00 54.24 H new ATOM 0 HG13 VAL A 77 4.616 3.484 3.640 1.00 54.24 H new ATOM 0 HG21 VAL A 77 1.810 3.259 2.313 1.00 12.13 H new ATOM 0 HG22 VAL A 77 2.009 3.335 4.080 1.00 12.13 H new ATOM 0 HG23 VAL A 77 0.961 4.510 3.252 1.00 12.13 H new ATOM 1168 N SER A 78 5.476 6.289 4.944 1.00 33.55 N ATOM 1169 CA SER A 78 6.829 6.859 4.924 1.00 31.44 C ATOM 1170 C SER A 78 7.852 5.716 4.805 1.00 62.41 C ATOM 1171 O SER A 78 7.815 4.764 5.577 1.00 65.20 O ATOM 1172 CB SER A 78 7.070 7.685 6.212 1.00 71.34 C ATOM 1173 OG SER A 78 6.909 6.897 7.385 1.00 43.44 O ATOM 0 H SER A 78 5.356 5.563 5.651 1.00 33.55 H new ATOM 0 HA SER A 78 6.941 7.525 4.069 1.00 31.44 H new ATOM 0 HB2 SER A 78 8.076 8.104 6.192 1.00 71.34 H new ATOM 0 HB3 SER A 78 6.375 8.524 6.240 1.00 71.34 H new ATOM 0 HG SER A 78 7.071 7.452 8.177 1.00 43.44 H new ATOM 1179 N VAL A 79 8.725 5.768 3.790 1.00 12.43 N ATOM 1180 CA VAL A 79 9.856 4.829 3.676 1.00 51.22 C ATOM 1181 C VAL A 79 11.143 5.581 4.077 1.00 62.10 C ATOM 1182 O VAL A 79 11.659 6.412 3.322 1.00 2.14 O ATOM 1183 CB VAL A 79 9.992 4.216 2.236 1.00 41.22 C ATOM 1184 CG1 VAL A 79 11.112 3.141 2.197 1.00 13.34 C ATOM 1185 CG2 VAL A 79 8.640 3.636 1.746 1.00 25.34 C ATOM 0 H VAL A 79 8.672 6.450 3.034 1.00 12.43 H new ATOM 0 HA VAL A 79 9.680 3.985 4.343 1.00 51.22 H new ATOM 0 HB VAL A 79 10.273 5.018 1.553 1.00 41.22 H new ATOM 0 HG11 VAL A 79 11.188 2.731 1.190 1.00 13.34 H new ATOM 0 HG12 VAL A 79 12.063 3.596 2.476 1.00 13.34 H new ATOM 0 HG13 VAL A 79 10.873 2.341 2.898 1.00 13.34 H new ATOM 0 HG21 VAL A 79 8.764 3.219 0.747 1.00 25.34 H new ATOM 0 HG22 VAL A 79 8.312 2.852 2.429 1.00 25.34 H new ATOM 0 HG23 VAL A 79 7.893 4.429 1.718 1.00 25.34 H new ATOM 1195 N GLU A 80 11.626 5.269 5.282 1.00 42.34 N ATOM 1196 CA GLU A 80 12.718 5.986 5.965 1.00 11.50 C ATOM 1197 C GLU A 80 13.147 5.199 7.227 1.00 52.51 C ATOM 1198 O GLU A 80 12.734 4.042 7.399 1.00 72.12 O ATOM 1199 CB GLU A 80 12.262 7.435 6.325 1.00 34.32 C ATOM 1200 CG GLU A 80 10.928 7.517 7.105 1.00 14.33 C ATOM 1201 CD GLU A 80 10.462 8.962 7.364 1.00 31.30 C ATOM 1202 OE1 GLU A 80 10.156 9.677 6.382 1.00 50.05 O ATOM 1203 OE2 GLU A 80 10.397 9.388 8.542 1.00 34.22 O ATOM 0 H GLU A 80 11.261 4.489 5.829 1.00 42.34 H new ATOM 0 HA GLU A 80 13.579 6.062 5.301 1.00 11.50 H new ATOM 0 HB2 GLU A 80 13.044 7.911 6.917 1.00 34.32 H new ATOM 0 HB3 GLU A 80 12.165 8.010 5.404 1.00 34.32 H new ATOM 0 HG2 GLU A 80 10.156 6.988 6.547 1.00 14.33 H new ATOM 0 HG3 GLU A 80 11.041 7.002 8.059 1.00 14.33 H new ATOM 1210 N GLU A 81 13.969 5.836 8.099 1.00 2.32 N ATOM 1211 CA GLU A 81 14.575 5.187 9.289 1.00 54.11 C ATOM 1212 C GLU A 81 15.514 4.023 8.836 1.00 2.12 C ATOM 1213 O GLU A 81 15.061 2.878 8.702 1.00 53.25 O ATOM 1214 CB GLU A 81 13.475 4.714 10.293 1.00 14.04 C ATOM 1215 CG GLU A 81 13.986 3.965 11.541 1.00 34.10 C ATOM 1216 CD GLU A 81 12.838 3.486 12.444 1.00 31.11 C ATOM 1217 OE1 GLU A 81 12.102 2.555 12.041 1.00 21.51 O ATOM 1218 OE2 GLU A 81 12.638 4.046 13.544 1.00 25.12 O ATOM 0 H GLU A 81 14.231 6.816 7.996 1.00 2.32 H new ATOM 0 HA GLU A 81 15.185 5.915 9.824 1.00 54.11 H new ATOM 0 HB2 GLU A 81 12.910 5.586 10.621 1.00 14.04 H new ATOM 0 HB3 GLU A 81 12.779 4.065 9.762 1.00 14.04 H new ATOM 0 HG2 GLU A 81 14.582 3.107 11.229 1.00 34.10 H new ATOM 0 HG3 GLU A 81 14.645 4.620 12.111 1.00 34.10 H new ATOM 1225 N PRO A 82 16.821 4.334 8.509 1.00 1.15 N ATOM 1226 CA PRO A 82 17.784 3.335 7.955 1.00 73.43 C ATOM 1227 C PRO A 82 18.077 2.144 8.939 1.00 52.25 C ATOM 1228 O PRO A 82 17.571 1.022 8.698 1.00 36.47 O ATOM 1229 CB PRO A 82 19.057 4.191 7.644 1.00 3.30 C ATOM 1230 CG PRO A 82 18.931 5.397 8.534 1.00 14.13 C ATOM 1231 CD PRO A 82 17.447 5.680 8.637 1.00 32.12 C ATOM 1232 OXT PRO A 82 18.793 2.338 9.952 1.00 36.47 O ATOM 0 HA PRO A 82 17.392 2.829 7.073 1.00 73.43 H new ATOM 0 HB2 PRO A 82 19.970 3.635 7.857 1.00 3.30 H new ATOM 0 HB3 PRO A 82 19.095 4.477 6.593 1.00 3.30 H new ATOM 0 HG2 PRO A 82 19.362 5.205 9.517 1.00 14.13 H new ATOM 0 HG3 PRO A 82 19.464 6.250 8.114 1.00 14.13 H new ATOM 0 HD2 PRO A 82 17.194 6.150 9.587 1.00 32.12 H new ATOM 0 HD3 PRO A 82 17.112 6.354 7.848 1.00 32.12 H new TER 1240 PRO A 82