USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl -142:sc= -1.47 (180deg=-4.29!) USER MOD Set 1.2: A 45 HIS : no HD1:sc= -1.21 K(o=-2.7,f=-2.1) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 160:sc= 1.26 (180deg=0) USER MOD Set 2.2: A 31 SER OG : rot -170:sc= 0.742 USER MOD Set 3.1: A 18 SER OG : rot 180:sc= -2.43! USER MOD Set 3.2: A 22 ASN : amide:sc= 0.0558 X(o=-2.4,f=-2.1) USER MOD Set 4.1: A 13 SER OG : rot 180:sc= 0.109 USER MOD Set 4.2: A 16 THR OG1 : rot -178:sc= 0.468 USER MOD Single : A 1 MET N :NH3+ -150:sc= -0.104 (180deg=-0.631) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00426 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.845 K(o=-0.84,f=-5.3!) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.155 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.143 USER MOD Single : A 37 LYS NZ :NH3+ -105:sc= 1.16 (180deg=-0.307) USER MOD Single : A 39 MET CE :methyl -138:sc= -7.98! (180deg=-12.1!) USER MOD Single : A 46 ASN : amide:sc= -0.0111 K(o=-0.011,f=-0.84) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0.025) USER MOD Single : A 59 GLN : amide:sc= 0.0523 X(o=0.052,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.843 12.036 2.548 1.00 0.00 N ATOM 2 CA MET A 1 -1.369 11.791 2.511 1.00 0.00 C ATOM 3 C MET A 1 -1.030 11.115 1.173 1.00 0.00 C ATOM 4 O MET A 1 -1.450 9.999 0.933 1.00 0.00 O ATOM 5 CB MET A 1 -0.921 10.885 3.672 1.00 0.00 C ATOM 6 CG MET A 1 -1.277 11.479 5.042 1.00 0.00 C ATOM 7 SD MET A 1 0.207 12.016 5.934 1.00 0.00 S ATOM 8 CE MET A 1 1.208 10.511 5.809 1.00 0.00 C ATOM 0 H1 MET A 1 -3.040 12.880 3.122 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.194 12.185 1.581 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.321 11.213 2.967 1.00 0.00 H new ATOM 0 HA MET A 1 -0.847 12.742 2.612 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.390 9.907 3.569 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.156 10.729 3.614 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.950 12.326 4.910 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.811 10.737 5.635 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.754 10.359 6.740 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.558 9.656 5.626 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.915 10.612 4.986 1.00 0.00 H new ATOM 20 N LYS A 2 -0.289 11.784 0.318 1.00 0.00 N ATOM 21 CA LYS A 2 0.100 11.232 -1.024 1.00 0.00 C ATOM 22 C LYS A 2 1.005 9.993 -0.932 1.00 0.00 C ATOM 23 O LYS A 2 1.672 9.761 0.058 1.00 0.00 O ATOM 24 CB LYS A 2 0.830 12.300 -1.843 1.00 0.00 C ATOM 25 CG LYS A 2 -0.140 13.420 -2.238 1.00 0.00 C ATOM 26 CD LYS A 2 0.634 14.700 -2.568 1.00 0.00 C ATOM 27 CE LYS A 2 1.403 14.531 -3.883 1.00 0.00 C ATOM 28 NZ LYS A 2 2.244 15.737 -4.142 1.00 0.00 N ATOM 0 H LYS A 2 0.074 12.720 0.501 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.831 10.933 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.656 12.712 -1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.262 11.851 -2.737 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.731 13.111 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.839 13.609 -1.424 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.056 15.540 -2.647 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.328 14.932 -1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.032 13.642 -3.834 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.704 14.382 -4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.762 15.614 -5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.635 16.577 -4.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.922 15.861 -3.363 1.00 0.00 H new ATOM 42 N LEU A 3 1.014 9.208 -1.986 1.00 0.00 N ATOM 43 CA LEU A 3 1.835 7.956 -2.079 1.00 0.00 C ATOM 44 C LEU A 3 3.329 8.259 -1.889 1.00 0.00 C ATOM 45 O LEU A 3 4.006 7.550 -1.162 1.00 0.00 O ATOM 46 CB LEU A 3 1.652 7.327 -3.464 1.00 0.00 C ATOM 47 CG LEU A 3 1.340 5.834 -3.337 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.116 5.243 -4.730 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.513 5.105 -2.672 1.00 0.00 C ATOM 0 H LEU A 3 0.460 9.394 -2.822 1.00 0.00 H new ATOM 0 HA LEU A 3 1.501 7.277 -1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.843 7.830 -3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.557 7.467 -4.056 1.00 0.00 H new ATOM 0 HG LEU A 3 0.445 5.710 -2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.894 4.180 -4.643 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.279 5.750 -5.210 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.015 5.377 -5.331 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.280 4.044 -2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.411 5.232 -3.277 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.683 5.520 -1.679 1.00 0.00 H new ATOM 61 N ASP A 4 3.819 9.297 -2.533 1.00 0.00 N ATOM 62 CA ASP A 4 5.258 9.698 -2.427 1.00 0.00 C ATOM 63 C ASP A 4 5.576 10.011 -0.955 1.00 0.00 C ATOM 64 O ASP A 4 6.610 9.609 -0.450 1.00 0.00 O ATOM 65 CB ASP A 4 5.511 10.941 -3.298 1.00 0.00 C ATOM 66 CG ASP A 4 6.673 10.757 -4.288 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.722 10.252 -3.911 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.492 11.136 -5.434 1.00 0.00 O ATOM 0 H ASP A 4 3.263 9.897 -3.143 1.00 0.00 H new ATOM 0 HA ASP A 4 5.900 8.889 -2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.603 11.180 -3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.723 11.793 -2.652 1.00 0.00 H new ATOM 73 N GLU A 5 4.683 10.712 -0.288 1.00 0.00 N ATOM 74 CA GLU A 5 4.846 11.088 1.146 1.00 0.00 C ATOM 75 C GLU A 5 4.732 9.850 2.046 1.00 0.00 C ATOM 76 O GLU A 5 5.571 9.648 2.905 1.00 0.00 O ATOM 77 CB GLU A 5 3.820 12.186 1.440 1.00 0.00 C ATOM 78 CG GLU A 5 2.628 11.781 2.311 1.00 0.00 C ATOM 79 CD GLU A 5 1.854 13.044 2.704 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.176 13.596 1.853 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.953 13.447 3.849 1.00 0.00 O ATOM 0 H GLU A 5 3.815 11.049 -0.704 1.00 0.00 H new ATOM 0 HA GLU A 5 5.838 11.485 1.359 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.335 13.014 1.927 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.439 12.562 0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.979 11.094 1.768 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.972 11.256 3.202 1.00 0.00 H new ATOM 88 N ILE A 6 3.717 9.042 1.835 1.00 0.00 N ATOM 89 CA ILE A 6 3.488 7.792 2.628 1.00 0.00 C ATOM 90 C ILE A 6 4.680 6.840 2.427 1.00 0.00 C ATOM 91 O ILE A 6 5.021 6.101 3.334 1.00 0.00 O ATOM 92 CB ILE A 6 2.145 7.186 2.186 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.053 8.123 2.733 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.963 5.746 2.693 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.267 7.399 2.991 1.00 0.00 C ATOM 0 H ILE A 6 3.012 9.207 1.117 1.00 0.00 H new ATOM 0 HA ILE A 6 3.426 7.993 3.698 1.00 0.00 H new ATOM 0 HB ILE A 6 2.094 7.112 1.100 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.401 8.578 3.660 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.886 8.933 2.023 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.001 5.361 2.356 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.763 5.118 2.301 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.996 5.737 3.782 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.001 8.107 3.376 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.633 6.967 2.060 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.110 6.606 3.722 1.00 0.00 H new ATOM 107 N ALA A 7 5.306 6.872 1.269 1.00 0.00 N ATOM 108 CA ALA A 7 6.488 5.999 0.978 1.00 0.00 C ATOM 109 C ALA A 7 7.642 6.474 1.869 1.00 0.00 C ATOM 110 O ALA A 7 8.348 5.662 2.434 1.00 0.00 O ATOM 111 CB ALA A 7 6.899 6.114 -0.495 1.00 0.00 C ATOM 0 H ALA A 7 5.038 7.483 0.497 1.00 0.00 H new ATOM 0 HA ALA A 7 6.239 4.957 1.177 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.759 5.472 -0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.069 5.804 -1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.162 7.148 -0.720 1.00 0.00 H new ATOM 117 N ARG A 8 7.813 7.773 1.995 1.00 0.00 N ATOM 118 CA ARG A 8 8.892 8.370 2.843 1.00 0.00 C ATOM 119 C ARG A 8 8.518 8.171 4.319 1.00 0.00 C ATOM 120 O ARG A 8 9.365 7.849 5.133 1.00 0.00 O ATOM 121 CB ARG A 8 9.020 9.869 2.545 1.00 0.00 C ATOM 122 CG ARG A 8 9.440 10.083 1.087 1.00 0.00 C ATOM 123 CD ARG A 8 10.541 11.144 1.006 1.00 0.00 C ATOM 124 NE ARG A 8 11.166 11.118 -0.350 1.00 0.00 N ATOM 125 CZ ARG A 8 10.692 11.866 -1.315 1.00 0.00 C ATOM 126 NH1 ARG A 8 10.946 13.150 -1.309 1.00 0.00 N ATOM 127 NH2 ARG A 8 9.976 11.327 -2.270 1.00 0.00 N ATOM 0 H ARG A 8 7.226 8.464 1.527 1.00 0.00 H new ATOM 0 HA ARG A 8 9.844 7.885 2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.069 10.368 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.755 10.319 3.213 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.797 9.145 0.662 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.580 10.395 0.495 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.124 12.131 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.297 10.957 1.769 1.00 0.00 H new ATOM 0 HE ARG A 8 11.968 10.513 -0.526 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.506 13.556 -0.559 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.584 13.745 -2.054 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.787 10.325 -2.262 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.607 11.910 -3.021 1.00 0.00 H new ATOM 141 N LEU A 9 7.257 8.361 4.645 1.00 0.00 N ATOM 142 CA LEU A 9 6.733 8.200 6.033 1.00 0.00 C ATOM 143 C LEU A 9 6.929 6.741 6.466 1.00 0.00 C ATOM 144 O LEU A 9 7.425 6.492 7.550 1.00 0.00 O ATOM 145 CB LEU A 9 5.240 8.568 6.040 1.00 0.00 C ATOM 146 CG LEU A 9 4.943 9.811 6.890 1.00 0.00 C ATOM 147 CD1 LEU A 9 5.547 9.679 8.290 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.510 11.061 6.209 1.00 0.00 C ATOM 0 H LEU A 9 6.543 8.633 3.969 1.00 0.00 H new ATOM 0 HA LEU A 9 7.264 8.851 6.727 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.908 8.744 5.017 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.664 7.725 6.421 1.00 0.00 H new ATOM 0 HG LEU A 9 3.861 9.902 6.984 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.321 10.574 8.870 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.123 8.807 8.788 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.628 9.562 8.210 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.294 11.938 6.820 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.589 10.955 6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.051 11.181 5.228 1.00 0.00 H new ATOM 160 N ALA A 10 6.554 5.802 5.624 1.00 0.00 N ATOM 161 CA ALA A 10 6.702 4.343 5.924 1.00 0.00 C ATOM 162 C ALA A 10 8.185 3.955 5.810 1.00 0.00 C ATOM 163 O ALA A 10 8.694 3.240 6.655 1.00 0.00 O ATOM 164 CB ALA A 10 5.868 3.528 4.930 1.00 0.00 C ATOM 0 H ALA A 10 6.139 5.997 4.713 1.00 0.00 H new ATOM 0 HA ALA A 10 6.350 4.135 6.934 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.976 2.466 5.149 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.819 3.811 5.017 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.214 3.726 3.916 1.00 0.00 H new ATOM 170 N GLY A 11 8.856 4.432 4.781 1.00 0.00 N ATOM 171 CA GLY A 11 10.304 4.139 4.554 1.00 0.00 C ATOM 172 C GLY A 11 10.580 3.264 3.325 1.00 0.00 C ATOM 173 O GLY A 11 11.438 2.400 3.393 1.00 0.00 O ATOM 0 H GLY A 11 8.440 5.032 4.069 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.842 5.081 4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.706 3.643 5.437 1.00 0.00 H new ATOM 177 N VAL A 12 9.890 3.476 2.230 1.00 0.00 N ATOM 178 CA VAL A 12 10.114 2.668 0.983 1.00 0.00 C ATOM 179 C VAL A 12 10.232 3.591 -0.247 1.00 0.00 C ATOM 180 O VAL A 12 10.832 4.650 -0.156 1.00 0.00 O ATOM 181 CB VAL A 12 9.039 1.574 0.800 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.988 0.642 2.003 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.631 2.138 0.571 1.00 0.00 C ATOM 0 H VAL A 12 9.166 4.189 2.144 1.00 0.00 H new ATOM 0 HA VAL A 12 11.062 2.140 1.089 1.00 0.00 H new ATOM 0 HB VAL A 12 9.340 1.028 -0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.222 -0.117 1.843 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.957 0.158 2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.749 1.216 2.898 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.925 1.316 0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.338 2.745 1.428 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.628 2.754 -0.328 1.00 0.00 H new ATOM 193 N SER A 13 9.681 3.210 -1.380 1.00 0.00 N ATOM 194 CA SER A 13 9.732 4.018 -2.636 1.00 0.00 C ATOM 195 C SER A 13 8.297 4.324 -3.088 1.00 0.00 C ATOM 196 O SER A 13 7.341 3.741 -2.598 1.00 0.00 O ATOM 197 CB SER A 13 10.464 3.252 -3.753 1.00 0.00 C ATOM 198 OG SER A 13 11.314 2.233 -3.227 1.00 0.00 O ATOM 0 H SER A 13 9.176 2.330 -1.483 1.00 0.00 H new ATOM 0 HA SER A 13 10.275 4.942 -2.438 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.733 2.804 -4.426 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.056 3.950 -4.345 1.00 0.00 H new ATOM 0 HG SER A 13 11.761 1.767 -3.964 1.00 0.00 H new ATOM 204 N ARG A 14 8.166 5.243 -4.020 1.00 0.00 N ATOM 205 CA ARG A 14 6.846 5.676 -4.581 1.00 0.00 C ATOM 206 C ARG A 14 5.888 4.503 -4.846 1.00 0.00 C ATOM 207 O ARG A 14 4.724 4.624 -4.513 1.00 0.00 O ATOM 208 CB ARG A 14 7.071 6.470 -5.875 1.00 0.00 C ATOM 209 CG ARG A 14 6.122 7.670 -5.922 1.00 0.00 C ATOM 210 CD ARG A 14 6.334 8.460 -7.218 1.00 0.00 C ATOM 211 NE ARG A 14 5.081 9.191 -7.572 1.00 0.00 N ATOM 212 CZ ARG A 14 5.104 10.147 -8.464 1.00 0.00 C ATOM 213 NH1 ARG A 14 5.567 11.328 -8.140 1.00 0.00 N ATOM 214 NH2 ARG A 14 4.664 9.915 -9.678 1.00 0.00 N ATOM 0 H ARG A 14 8.961 5.731 -4.432 1.00 0.00 H new ATOM 0 HA ARG A 14 6.371 6.304 -3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.105 6.811 -5.928 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.903 5.828 -6.740 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.089 7.329 -5.860 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.297 8.315 -5.061 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.156 9.165 -7.095 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.613 7.784 -8.026 1.00 0.00 H new ATOM 0 HE ARG A 14 4.203 8.943 -7.116 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.908 11.500 -7.194 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.586 12.076 -8.833 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.306 8.992 -9.923 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.680 10.658 -10.377 1.00 0.00 H new ATOM 228 N THR A 15 6.328 3.405 -5.423 1.00 0.00 N ATOM 229 CA THR A 15 5.405 2.256 -5.686 1.00 0.00 C ATOM 230 C THR A 15 5.439 1.209 -4.568 1.00 0.00 C ATOM 231 O THR A 15 4.423 0.605 -4.292 1.00 0.00 O ATOM 232 CB THR A 15 5.700 1.515 -6.991 1.00 0.00 C ATOM 233 OG1 THR A 15 6.850 2.015 -7.668 1.00 0.00 O ATOM 234 CG2 THR A 15 4.470 1.608 -7.890 1.00 0.00 C ATOM 0 H THR A 15 7.292 3.258 -5.723 1.00 0.00 H new ATOM 0 HA THR A 15 4.424 2.728 -5.747 1.00 0.00 H new ATOM 0 HB THR A 15 5.922 0.476 -6.747 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.992 1.505 -8.493 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.663 1.084 -8.826 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.617 1.151 -7.388 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.250 2.655 -8.099 1.00 0.00 H new ATOM 242 N THR A 16 6.572 0.992 -3.945 1.00 0.00 N ATOM 243 CA THR A 16 6.699 -0.018 -2.846 1.00 0.00 C ATOM 244 C THR A 16 5.687 0.261 -1.744 1.00 0.00 C ATOM 245 O THR A 16 5.107 -0.667 -1.213 1.00 0.00 O ATOM 246 CB THR A 16 8.090 -0.067 -2.209 1.00 0.00 C ATOM 247 OG1 THR A 16 8.976 0.851 -2.840 1.00 0.00 O ATOM 248 CG2 THR A 16 8.634 -1.496 -2.286 1.00 0.00 C ATOM 0 H THR A 16 7.438 1.487 -4.159 1.00 0.00 H new ATOM 0 HA THR A 16 6.513 -0.982 -3.321 1.00 0.00 H new ATOM 0 HB THR A 16 8.011 0.228 -1.163 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.866 0.777 -2.436 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.625 -1.533 -1.833 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.965 -2.169 -1.751 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.701 -1.804 -3.329 1.00 0.00 H new ATOM 256 N ALA A 17 5.487 1.511 -1.426 1.00 0.00 N ATOM 257 CA ALA A 17 4.507 1.888 -0.368 1.00 0.00 C ATOM 258 C ALA A 17 3.126 1.546 -0.934 1.00 0.00 C ATOM 259 O ALA A 17 2.294 1.029 -0.212 1.00 0.00 O ATOM 260 CB ALA A 17 4.661 3.373 -0.028 1.00 0.00 C ATOM 0 H ALA A 17 5.968 2.298 -1.861 1.00 0.00 H new ATOM 0 HA ALA A 17 4.664 1.350 0.567 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.943 3.645 0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.672 3.561 0.333 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.477 3.972 -0.920 1.00 0.00 H new ATOM 266 N SER A 18 2.929 1.818 -2.211 1.00 0.00 N ATOM 267 CA SER A 18 1.661 1.537 -2.956 1.00 0.00 C ATOM 268 C SER A 18 1.270 0.062 -2.798 1.00 0.00 C ATOM 269 O SER A 18 0.092 -0.251 -2.820 1.00 0.00 O ATOM 270 CB SER A 18 1.895 1.812 -4.445 1.00 0.00 C ATOM 271 OG SER A 18 0.675 2.221 -5.046 1.00 0.00 O ATOM 0 H SER A 18 3.646 2.250 -2.794 1.00 0.00 H new ATOM 0 HA SER A 18 0.867 2.170 -2.560 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.652 2.587 -4.569 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.273 0.916 -4.937 1.00 0.00 H new ATOM 0 HG SER A 18 0.823 2.399 -5.998 1.00 0.00 H new ATOM 277 N TYR A 19 2.237 -0.819 -2.633 1.00 0.00 N ATOM 278 CA TYR A 19 1.986 -2.279 -2.457 1.00 0.00 C ATOM 279 C TYR A 19 1.125 -2.402 -1.203 1.00 0.00 C ATOM 280 O TYR A 19 0.105 -3.065 -1.194 1.00 0.00 O ATOM 281 CB TYR A 19 3.303 -2.999 -2.163 1.00 0.00 C ATOM 282 CG TYR A 19 4.318 -2.911 -3.288 1.00 0.00 C ATOM 283 CD1 TYR A 19 4.066 -2.217 -4.484 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.550 -3.545 -3.116 1.00 0.00 C ATOM 285 CE1 TYR A 19 5.032 -2.158 -5.490 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.520 -3.487 -4.121 1.00 0.00 C ATOM 287 CZ TYR A 19 6.264 -2.795 -5.307 1.00 0.00 C ATOM 288 OH TYR A 19 7.222 -2.738 -6.297 1.00 0.00 O ATOM 0 H TYR A 19 3.225 -0.567 -2.614 1.00 0.00 H new ATOM 0 HA TYR A 19 1.523 -2.704 -3.348 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.741 -2.578 -1.258 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.094 -4.049 -1.957 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.115 -1.724 -4.626 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.755 -4.083 -2.202 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.829 -1.623 -6.406 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.471 -3.979 -3.980 1.00 0.00 H new ATOM 0 HH TYR A 19 8.019 -3.231 -6.010 1.00 0.00 H new ATOM 298 N VAL A 20 1.575 -1.735 -0.167 1.00 0.00 N ATOM 299 CA VAL A 20 0.869 -1.731 1.137 1.00 0.00 C ATOM 300 C VAL A 20 -0.468 -0.971 1.042 1.00 0.00 C ATOM 301 O VAL A 20 -1.441 -1.394 1.642 1.00 0.00 O ATOM 302 CB VAL A 20 1.794 -1.129 2.202 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.020 -0.629 3.425 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.802 -2.192 2.649 1.00 0.00 C ATOM 0 H VAL A 20 2.430 -1.179 -0.181 1.00 0.00 H new ATOM 0 HA VAL A 20 0.624 -2.754 1.423 1.00 0.00 H new ATOM 0 HB VAL A 20 2.301 -0.273 1.756 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.717 -0.212 4.151 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.312 0.141 3.118 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.479 -1.460 3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.463 -1.771 3.406 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.269 -3.046 3.067 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.392 -2.517 1.792 1.00 0.00 H new ATOM 314 N ILE A 21 -0.522 0.125 0.312 1.00 0.00 N ATOM 315 CA ILE A 21 -1.772 0.934 0.166 1.00 0.00 C ATOM 316 C ILE A 21 -2.835 0.149 -0.612 1.00 0.00 C ATOM 317 O ILE A 21 -3.975 0.063 -0.188 1.00 0.00 O ATOM 318 CB ILE A 21 -1.488 2.253 -0.560 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.203 2.885 -0.022 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.645 3.215 -0.286 1.00 0.00 C ATOM 321 CD1 ILE A 21 0.016 4.279 -0.602 1.00 0.00 C ATOM 0 H ILE A 21 0.276 0.499 -0.202 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.143 1.151 1.167 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.380 2.060 -1.627 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.253 2.945 1.065 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.648 2.249 -0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.460 4.161 -0.795 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.574 2.780 -0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.726 3.390 0.787 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.937 4.700 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.091 4.214 -1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.823 4.921 -0.334 1.00 0.00 H new ATOM 333 N ASN A 22 -2.452 -0.411 -1.738 1.00 0.00 N ATOM 334 CA ASN A 22 -3.378 -1.205 -2.598 1.00 0.00 C ATOM 335 C ASN A 22 -3.574 -2.634 -2.064 1.00 0.00 C ATOM 336 O ASN A 22 -4.518 -3.287 -2.470 1.00 0.00 O ATOM 337 CB ASN A 22 -2.795 -1.245 -4.013 1.00 0.00 C ATOM 338 CG ASN A 22 -3.017 0.105 -4.702 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.117 0.426 -5.111 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.010 0.923 -4.853 1.00 0.00 N ATOM 0 H ASN A 22 -1.502 -0.345 -2.104 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.359 -0.730 -2.597 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.730 -1.472 -3.971 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.268 -2.040 -4.589 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.149 1.824 -5.311 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.085 0.661 -4.513 1.00 0.00 H new ATOM 347 N GLY A 23 -2.719 -3.119 -1.187 1.00 0.00 N ATOM 348 CA GLY A 23 -2.846 -4.501 -0.626 1.00 0.00 C ATOM 349 C GLY A 23 -2.261 -5.538 -1.593 1.00 0.00 C ATOM 350 O GLY A 23 -2.734 -6.660 -1.636 1.00 0.00 O ATOM 0 H GLY A 23 -1.919 -2.597 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.329 -4.558 0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.895 -4.726 -0.436 1.00 0.00 H new ATOM 354 N LYS A 24 -1.254 -5.173 -2.358 1.00 0.00 N ATOM 355 CA LYS A 24 -0.598 -6.084 -3.339 1.00 0.00 C ATOM 356 C LYS A 24 0.818 -6.498 -2.909 1.00 0.00 C ATOM 357 O LYS A 24 1.529 -7.080 -3.709 1.00 0.00 O ATOM 358 CB LYS A 24 -0.498 -5.303 -4.638 1.00 0.00 C ATOM 359 CG LYS A 24 -1.779 -5.449 -5.459 1.00 0.00 C ATOM 360 CD LYS A 24 -1.511 -5.033 -6.905 1.00 0.00 C ATOM 361 CE LYS A 24 -2.833 -4.941 -7.678 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.122 -3.527 -8.064 1.00 0.00 N ATOM 0 H LYS A 24 -0.848 -4.237 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.183 -6.999 -3.427 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.317 -4.250 -4.422 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.353 -5.660 -5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.129 -6.481 -5.426 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.569 -4.831 -5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.000 -4.070 -6.926 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.850 -5.756 -7.383 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.782 -5.564 -8.571 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.646 -5.329 -7.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.021 -3.486 -8.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.192 -2.941 -7.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.355 -3.168 -8.667 1.00 0.00 H new ATOM 376 N ALA A 25 1.226 -6.210 -1.691 1.00 0.00 N ATOM 377 CA ALA A 25 2.590 -6.560 -1.164 1.00 0.00 C ATOM 378 C ALA A 25 3.073 -7.950 -1.609 1.00 0.00 C ATOM 379 O ALA A 25 4.118 -8.045 -2.232 1.00 0.00 O ATOM 380 CB ALA A 25 2.593 -6.461 0.365 1.00 0.00 C ATOM 0 H ALA A 25 0.641 -5.724 -1.011 1.00 0.00 H new ATOM 0 HA ALA A 25 3.291 -5.841 -1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.583 -6.715 0.744 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.340 -5.444 0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.858 -7.153 0.776 1.00 0.00 H new ATOM 386 N LYS A 26 2.324 -8.990 -1.298 1.00 0.00 N ATOM 387 CA LYS A 26 2.660 -10.397 -1.665 1.00 0.00 C ATOM 388 C LYS A 26 2.912 -10.514 -3.178 1.00 0.00 C ATOM 389 O LYS A 26 3.847 -11.175 -3.591 1.00 0.00 O ATOM 390 CB LYS A 26 1.487 -11.323 -1.317 1.00 0.00 C ATOM 391 CG LYS A 26 1.052 -11.225 0.152 1.00 0.00 C ATOM 392 CD LYS A 26 2.058 -11.933 1.061 1.00 0.00 C ATOM 393 CE LYS A 26 1.628 -13.379 1.336 1.00 0.00 C ATOM 394 NZ LYS A 26 2.757 -14.310 1.046 1.00 0.00 N ATOM 0 H LYS A 26 1.451 -8.906 -0.778 1.00 0.00 H new ATOM 0 HA LYS A 26 3.555 -10.682 -1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.639 -11.080 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.768 -12.353 -1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.966 -10.178 0.442 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.065 -11.672 0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.043 -11.925 0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.147 -11.391 2.003 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.317 -13.483 2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.767 -13.635 0.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.597 -15.213 1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.814 -14.478 0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.648 -13.889 1.378 1.00 0.00 H new ATOM 408 N GLN A 27 2.080 -9.874 -3.971 1.00 0.00 N ATOM 409 CA GLN A 27 2.181 -9.879 -5.469 1.00 0.00 C ATOM 410 C GLN A 27 3.555 -9.399 -5.944 1.00 0.00 C ATOM 411 O GLN A 27 4.106 -9.932 -6.888 1.00 0.00 O ATOM 412 CB GLN A 27 1.189 -8.877 -6.075 1.00 0.00 C ATOM 413 CG GLN A 27 -0.226 -9.078 -5.530 1.00 0.00 C ATOM 414 CD GLN A 27 -1.236 -9.131 -6.678 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.130 -8.313 -6.761 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.143 -10.069 -7.581 1.00 0.00 N ATOM 0 H GLN A 27 1.297 -9.322 -3.621 1.00 0.00 H new ATOM 0 HA GLN A 27 1.986 -10.906 -5.779 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.521 -7.861 -5.859 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.180 -8.986 -7.160 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.273 -10.002 -4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.480 -8.264 -4.851 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.397 -10.762 -7.522 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.817 -10.109 -8.346 1.00 0.00 H new ATOM 425 N TYR A 28 4.068 -8.385 -5.292 1.00 0.00 N ATOM 426 CA TYR A 28 5.377 -7.782 -5.636 1.00 0.00 C ATOM 427 C TYR A 28 6.517 -8.514 -4.912 1.00 0.00 C ATOM 428 O TYR A 28 6.924 -9.572 -5.363 1.00 0.00 O ATOM 429 CB TYR A 28 5.220 -6.307 -5.246 1.00 0.00 C ATOM 430 CG TYR A 28 4.111 -5.642 -6.033 1.00 0.00 C ATOM 431 CD1 TYR A 28 4.130 -5.658 -7.432 1.00 0.00 C ATOM 432 CD2 TYR A 28 3.068 -4.998 -5.359 1.00 0.00 C ATOM 433 CE1 TYR A 28 3.110 -5.034 -8.158 1.00 0.00 C ATOM 434 CE2 TYR A 28 2.053 -4.372 -6.084 1.00 0.00 C ATOM 435 CZ TYR A 28 2.071 -4.389 -7.481 1.00 0.00 C ATOM 436 OH TYR A 28 1.066 -3.767 -8.190 1.00 0.00 O ATOM 0 H TYR A 28 3.605 -7.937 -4.501 1.00 0.00 H new ATOM 0 HA TYR A 28 5.645 -7.868 -6.689 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.007 -6.232 -4.180 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.158 -5.781 -5.421 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.935 -6.154 -7.953 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.048 -4.985 -4.279 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.125 -5.051 -9.238 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.250 -3.872 -5.563 1.00 0.00 H new ATOM 0 HH TYR A 28 0.934 -4.229 -9.044 1.00 0.00 H new ATOM 446 N ARG A 29 7.022 -7.978 -3.822 1.00 0.00 N ATOM 447 CA ARG A 29 8.128 -8.611 -3.046 1.00 0.00 C ATOM 448 C ARG A 29 8.230 -8.019 -1.631 1.00 0.00 C ATOM 449 O ARG A 29 9.307 -7.764 -1.118 1.00 0.00 O ATOM 450 CB ARG A 29 9.440 -8.498 -3.836 1.00 0.00 C ATOM 451 CG ARG A 29 9.742 -7.033 -4.183 1.00 0.00 C ATOM 452 CD ARG A 29 11.255 -6.798 -4.235 1.00 0.00 C ATOM 453 NE ARG A 29 11.537 -5.339 -4.392 1.00 0.00 N ATOM 454 CZ ARG A 29 11.612 -4.561 -3.344 1.00 0.00 C ATOM 455 NH1 ARG A 29 10.515 -4.147 -2.760 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.787 -4.205 -2.893 1.00 0.00 N ATOM 0 H ARG A 29 6.696 -7.095 -3.429 1.00 0.00 H new ATOM 0 HA ARG A 29 7.913 -9.671 -2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.260 -8.914 -3.250 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.371 -9.087 -4.751 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.295 -6.781 -5.145 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.291 -6.376 -3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.722 -7.172 -3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.690 -7.353 -5.066 1.00 0.00 H new ATOM 0 HE ARG A 29 11.672 -4.947 -5.324 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.605 -4.432 -3.123 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.570 -3.540 -1.942 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.633 -4.534 -3.358 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.857 -3.598 -2.076 1.00 0.00 H new ATOM 470 N VAL A 30 7.098 -7.814 -1.003 1.00 0.00 N ATOM 471 CA VAL A 30 7.043 -7.250 0.381 1.00 0.00 C ATOM 472 C VAL A 30 6.010 -8.042 1.211 1.00 0.00 C ATOM 473 O VAL A 30 5.336 -7.486 2.057 1.00 0.00 O ATOM 474 CB VAL A 30 6.755 -5.733 0.317 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.440 -5.046 -0.863 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.276 -5.399 0.170 1.00 0.00 C ATOM 0 H VAL A 30 6.184 -8.021 -1.405 1.00 0.00 H new ATOM 0 HA VAL A 30 8.004 -7.357 0.885 1.00 0.00 H new ATOM 0 HB VAL A 30 7.142 -5.373 1.270 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.200 -3.983 -0.854 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.519 -5.175 -0.783 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.090 -5.489 -1.795 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.149 -4.317 0.132 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.893 -5.842 -0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.726 -5.799 1.022 1.00 0.00 H new ATOM 486 N SER A 31 5.909 -9.333 0.948 1.00 0.00 N ATOM 487 CA SER A 31 4.984 -10.323 1.603 1.00 0.00 C ATOM 488 C SER A 31 4.608 -10.012 3.064 1.00 0.00 C ATOM 489 O SER A 31 3.476 -10.215 3.466 1.00 0.00 O ATOM 490 CB SER A 31 5.632 -11.710 1.475 1.00 0.00 C ATOM 491 OG SER A 31 4.801 -12.732 2.021 1.00 0.00 O ATOM 0 H SER A 31 6.491 -9.773 0.235 1.00 0.00 H new ATOM 0 HA SER A 31 4.027 -10.271 1.084 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.830 -11.924 0.425 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.594 -11.711 1.987 1.00 0.00 H new ATOM 0 HG SER A 31 5.304 -13.572 2.068 1.00 0.00 H new ATOM 497 N ASP A 32 5.552 -9.528 3.829 1.00 0.00 N ATOM 498 CA ASP A 32 5.332 -9.175 5.269 1.00 0.00 C ATOM 499 C ASP A 32 6.302 -8.087 5.739 1.00 0.00 C ATOM 500 O ASP A 32 5.896 -7.185 6.446 1.00 0.00 O ATOM 501 CB ASP A 32 5.484 -10.413 6.155 1.00 0.00 C ATOM 502 CG ASP A 32 4.260 -10.547 7.069 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.215 -9.849 8.071 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.388 -11.339 6.754 1.00 0.00 O ATOM 0 H ASP A 32 6.503 -9.356 3.504 1.00 0.00 H new ATOM 0 HA ASP A 32 4.316 -8.789 5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.587 -11.304 5.536 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.391 -10.334 6.755 1.00 0.00 H new ATOM 509 N LYS A 33 7.550 -8.195 5.340 1.00 0.00 N ATOM 510 CA LYS A 33 8.648 -7.240 5.687 1.00 0.00 C ATOM 511 C LYS A 33 8.153 -5.787 5.635 1.00 0.00 C ATOM 512 O LYS A 33 8.240 -5.078 6.623 1.00 0.00 O ATOM 513 CB LYS A 33 9.774 -7.431 4.669 1.00 0.00 C ATOM 514 CG LYS A 33 10.391 -8.831 4.778 1.00 0.00 C ATOM 515 CD LYS A 33 10.175 -9.602 3.470 1.00 0.00 C ATOM 516 CE LYS A 33 11.496 -9.725 2.700 1.00 0.00 C ATOM 517 NZ LYS A 33 11.229 -10.068 1.272 1.00 0.00 N ATOM 0 H LYS A 33 7.866 -8.962 4.747 1.00 0.00 H new ATOM 0 HA LYS A 33 8.997 -7.439 6.700 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.386 -7.279 3.662 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.545 -6.678 4.830 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.457 -8.752 4.992 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.939 -9.373 5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.778 -10.594 3.686 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.435 -9.089 2.856 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.049 -8.787 2.759 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.121 -10.493 3.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.131 -10.149 0.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.720 -10.974 1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.650 -9.321 0.838 1.00 0.00 H new ATOM 531 N THR A 34 7.636 -5.358 4.503 1.00 0.00 N ATOM 532 CA THR A 34 7.117 -3.964 4.360 1.00 0.00 C ATOM 533 C THR A 34 5.656 -3.895 4.808 1.00 0.00 C ATOM 534 O THR A 34 5.199 -2.809 5.088 1.00 0.00 O ATOM 535 CB THR A 34 7.285 -3.436 2.925 1.00 0.00 C ATOM 536 OG1 THR A 34 8.103 -2.279 2.970 1.00 0.00 O ATOM 537 CG2 THR A 34 5.955 -3.067 2.247 1.00 0.00 C ATOM 0 H THR A 34 7.553 -5.928 3.661 1.00 0.00 H new ATOM 0 HA THR A 34 7.709 -3.317 5.007 1.00 0.00 H new ATOM 0 HB THR A 34 7.731 -4.237 2.336 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.722 -2.287 2.211 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.150 -2.702 1.238 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.315 -3.948 2.197 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.456 -2.289 2.824 1.00 0.00 H new ATOM 545 N VAL A 35 4.932 -4.991 4.881 1.00 0.00 N ATOM 546 CA VAL A 35 3.505 -4.950 5.317 1.00 0.00 C ATOM 547 C VAL A 35 3.503 -4.293 6.701 1.00 0.00 C ATOM 548 O VAL A 35 3.138 -3.144 6.805 1.00 0.00 O ATOM 549 CB VAL A 35 2.942 -6.382 5.309 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.448 -6.397 5.607 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.113 -6.972 3.914 1.00 0.00 C ATOM 0 H VAL A 35 5.279 -5.922 4.653 1.00 0.00 H new ATOM 0 HA VAL A 35 2.861 -4.371 4.654 1.00 0.00 H new ATOM 0 HB VAL A 35 3.477 -6.950 6.070 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.085 -7.425 5.593 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.269 -5.962 6.590 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.920 -5.815 4.851 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.717 -7.987 3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.573 -6.360 3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.171 -6.991 3.654 1.00 0.00 H new ATOM 561 N GLU A 36 3.912 -4.969 7.742 1.00 0.00 N ATOM 562 CA GLU A 36 3.932 -4.339 9.108 1.00 0.00 C ATOM 563 C GLU A 36 4.716 -3.007 9.123 1.00 0.00 C ATOM 564 O GLU A 36 4.386 -2.116 9.887 1.00 0.00 O ATOM 565 CB GLU A 36 4.504 -5.319 10.143 1.00 0.00 C ATOM 566 CG GLU A 36 5.808 -5.957 9.638 1.00 0.00 C ATOM 567 CD GLU A 36 6.847 -6.011 10.762 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.592 -5.054 10.910 1.00 0.00 O ATOM 569 OE2 GLU A 36 6.883 -7.012 11.458 1.00 0.00 O ATOM 0 H GLU A 36 4.236 -5.936 7.711 1.00 0.00 H new ATOM 0 HA GLU A 36 2.901 -4.107 9.375 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.691 -4.795 11.080 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.772 -6.098 10.354 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.609 -6.963 9.270 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.200 -5.382 8.799 1.00 0.00 H new ATOM 576 N LYS A 37 5.729 -2.876 8.291 1.00 0.00 N ATOM 577 CA LYS A 37 6.577 -1.644 8.191 1.00 0.00 C ATOM 578 C LYS A 37 5.788 -0.473 7.570 1.00 0.00 C ATOM 579 O LYS A 37 5.485 0.499 8.237 1.00 0.00 O ATOM 580 CB LYS A 37 7.781 -1.990 7.302 1.00 0.00 C ATOM 581 CG LYS A 37 8.819 -0.865 7.286 1.00 0.00 C ATOM 582 CD LYS A 37 9.231 -0.601 5.836 1.00 0.00 C ATOM 583 CE LYS A 37 10.049 0.691 5.741 1.00 0.00 C ATOM 584 NZ LYS A 37 11.433 0.401 5.260 1.00 0.00 N ATOM 0 H LYS A 37 6.012 -3.614 7.647 1.00 0.00 H new ATOM 0 HA LYS A 37 6.896 -1.331 9.185 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.246 -2.908 7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.438 -2.183 6.285 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.404 0.039 7.732 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.688 -1.144 7.881 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.818 -1.439 5.459 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.344 -0.525 5.207 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.560 1.388 5.061 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.091 1.174 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.098 0.465 6.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.467 -0.557 4.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.699 1.093 4.531 1.00 0.00 H new ATOM 598 N VAL A 38 5.478 -0.592 6.301 1.00 0.00 N ATOM 599 CA VAL A 38 4.725 0.422 5.498 1.00 0.00 C ATOM 600 C VAL A 38 3.244 0.484 5.895 1.00 0.00 C ATOM 601 O VAL A 38 2.677 1.563 5.854 1.00 0.00 O ATOM 602 CB VAL A 38 4.892 0.051 4.013 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.959 0.827 3.086 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.325 0.324 3.568 1.00 0.00 C ATOM 0 H VAL A 38 5.738 -1.413 5.754 1.00 0.00 H new ATOM 0 HA VAL A 38 5.126 1.417 5.690 1.00 0.00 H new ATOM 0 HB VAL A 38 4.641 -1.007 3.938 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.129 0.517 2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.923 0.625 3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.157 1.895 3.181 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.436 0.059 2.516 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.552 1.382 3.702 1.00 0.00 H new ATOM 0 HG23 VAL A 38 7.012 -0.274 4.167 1.00 0.00 H new ATOM 614 N MET A 39 2.618 -0.618 6.269 1.00 0.00 N ATOM 615 CA MET A 39 1.168 -0.579 6.662 1.00 0.00 C ATOM 616 C MET A 39 0.979 0.328 7.884 1.00 0.00 C ATOM 617 O MET A 39 -0.064 0.939 8.031 1.00 0.00 O ATOM 618 CB MET A 39 0.611 -1.968 6.992 1.00 0.00 C ATOM 619 CG MET A 39 0.696 -2.936 5.801 1.00 0.00 C ATOM 620 SD MET A 39 -0.869 -2.987 4.896 1.00 0.00 S ATOM 621 CE MET A 39 -0.215 -3.851 3.445 1.00 0.00 C ATOM 0 H MET A 39 3.051 -1.540 6.318 1.00 0.00 H new ATOM 0 HA MET A 39 0.621 -0.189 5.803 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.162 -2.385 7.835 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.429 -1.874 7.306 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.498 -2.625 5.131 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.947 -3.935 6.157 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.627 -3.405 2.540 1.00 0.00 H new ATOM 0 HE2 MET A 39 0.872 -3.766 3.430 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.496 -4.903 3.491 1.00 0.00 H new ATOM 631 N ALA A 40 1.982 0.411 8.732 1.00 0.00 N ATOM 632 CA ALA A 40 1.943 1.263 9.961 1.00 0.00 C ATOM 633 C ALA A 40 1.657 2.732 9.609 1.00 0.00 C ATOM 634 O ALA A 40 1.054 3.411 10.413 1.00 0.00 O ATOM 635 CB ALA A 40 3.292 1.179 10.680 1.00 0.00 C ATOM 0 H ALA A 40 2.858 -0.099 8.613 1.00 0.00 H new ATOM 0 HA ALA A 40 1.144 0.896 10.605 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.266 1.799 11.576 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.491 0.145 10.960 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.081 1.533 10.016 1.00 0.00 H new ATOM 641 N VAL A 41 2.072 3.213 8.453 1.00 0.00 N ATOM 642 CA VAL A 41 1.836 4.627 8.032 1.00 0.00 C ATOM 643 C VAL A 41 0.532 4.696 7.218 1.00 0.00 C ATOM 644 O VAL A 41 -0.310 5.533 7.480 1.00 0.00 O ATOM 645 CB VAL A 41 3.100 5.086 7.274 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.834 5.545 5.839 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.772 6.214 8.061 1.00 0.00 C ATOM 0 H VAL A 41 2.582 2.658 7.766 1.00 0.00 H new ATOM 0 HA VAL A 41 1.690 5.311 8.868 1.00 0.00 H new ATOM 0 HB VAL A 41 3.752 4.216 7.195 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.772 5.851 5.375 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.398 4.724 5.269 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.142 6.387 5.849 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.666 6.544 7.532 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.080 7.050 8.161 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.049 5.852 9.051 1.00 0.00 H new ATOM 657 N VAL A 42 0.358 3.827 6.249 1.00 0.00 N ATOM 658 CA VAL A 42 -0.880 3.815 5.405 1.00 0.00 C ATOM 659 C VAL A 42 -2.123 3.649 6.289 1.00 0.00 C ATOM 660 O VAL A 42 -3.105 4.338 6.072 1.00 0.00 O ATOM 661 CB VAL A 42 -0.790 2.685 4.365 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.080 2.574 3.544 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.380 2.955 3.414 1.00 0.00 C ATOM 0 H VAL A 42 1.039 3.109 6.003 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.965 4.765 4.878 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.638 1.748 4.902 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.982 1.766 2.819 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.918 2.365 4.209 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.259 3.512 3.019 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.443 2.154 2.678 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.222 3.905 2.904 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.309 2.998 3.983 1.00 0.00 H new ATOM 673 N ARG A 43 -2.082 2.762 7.255 1.00 0.00 N ATOM 674 CA ARG A 43 -3.239 2.538 8.156 1.00 0.00 C ATOM 675 C ARG A 43 -3.279 3.553 9.311 1.00 0.00 C ATOM 676 O ARG A 43 -4.322 3.715 9.919 1.00 0.00 O ATOM 677 CB ARG A 43 -3.195 1.098 8.671 1.00 0.00 C ATOM 678 CG ARG A 43 -3.269 0.100 7.506 1.00 0.00 C ATOM 679 CD ARG A 43 -4.406 -0.904 7.718 1.00 0.00 C ATOM 680 NE ARG A 43 -4.057 -1.841 8.826 1.00 0.00 N ATOM 681 CZ ARG A 43 -4.996 -2.333 9.588 1.00 0.00 C ATOM 682 NH1 ARG A 43 -5.444 -1.631 10.599 1.00 0.00 N ATOM 683 NH2 ARG A 43 -5.477 -3.522 9.332 1.00 0.00 N ATOM 0 H ARG A 43 -1.273 2.174 7.455 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.159 2.691 7.592 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.277 0.937 9.236 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.025 0.926 9.356 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.423 0.638 6.570 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.321 -0.431 7.416 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.330 -0.376 7.954 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.585 -1.463 6.800 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.083 -2.097 8.988 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.059 -0.705 10.787 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.178 -2.010 11.198 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.118 -4.058 8.542 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.211 -3.913 9.923 1.00 0.00 H new ATOM 697 N GLU A 44 -2.184 4.226 9.600 1.00 0.00 N ATOM 698 CA GLU A 44 -2.121 5.247 10.693 1.00 0.00 C ATOM 699 C GLU A 44 -2.852 6.479 10.157 1.00 0.00 C ATOM 700 O GLU A 44 -3.700 7.048 10.818 1.00 0.00 O ATOM 701 CB GLU A 44 -0.643 5.540 11.019 1.00 0.00 C ATOM 702 CG GLU A 44 -0.348 7.012 11.349 1.00 0.00 C ATOM 703 CD GLU A 44 -0.739 7.357 12.793 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.036 7.051 13.686 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.802 7.926 12.985 1.00 0.00 O ATOM 0 H GLU A 44 -1.303 4.101 9.102 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.589 4.913 11.619 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.340 4.922 11.865 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.029 5.240 10.170 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.713 7.213 11.201 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.894 7.656 10.660 1.00 0.00 H new ATOM 712 N HIS A 45 -2.506 6.859 8.952 1.00 0.00 N ATOM 713 CA HIS A 45 -3.110 8.028 8.260 1.00 0.00 C ATOM 714 C HIS A 45 -4.420 7.615 7.567 1.00 0.00 C ATOM 715 O HIS A 45 -5.224 8.467 7.237 1.00 0.00 O ATOM 716 CB HIS A 45 -2.058 8.504 7.259 1.00 0.00 C ATOM 717 CG HIS A 45 -0.806 8.888 8.009 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.719 10.001 8.833 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.424 8.286 8.075 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.525 10.024 9.346 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.265 9.002 8.918 1.00 0.00 N ATOM 0 H HIS A 45 -1.795 6.379 8.399 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.372 8.830 8.950 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.839 7.715 6.539 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.435 9.356 6.693 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.700 7.385 7.548 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.882 10.783 10.026 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.234 8.792 9.156 1.00 0.00 H new ATOM 729 N ASN A 46 -4.623 6.329 7.354 1.00 0.00 N ATOM 730 CA ASN A 46 -5.842 5.761 6.696 1.00 0.00 C ATOM 731 C ASN A 46 -5.920 6.230 5.240 1.00 0.00 C ATOM 732 O ASN A 46 -6.927 6.717 4.750 1.00 0.00 O ATOM 733 CB ASN A 46 -7.082 6.185 7.478 1.00 0.00 C ATOM 734 CG ASN A 46 -8.250 5.203 7.298 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.263 4.368 6.412 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.260 5.262 8.120 1.00 0.00 N ATOM 0 H ASN A 46 -3.948 5.615 7.629 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.786 4.672 6.695 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.833 6.260 8.537 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.392 7.178 7.153 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.042 4.616 8.014 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.268 5.954 8.869 1.00 0.00 H new ATOM 743 N TYR A 47 -4.817 6.064 4.566 1.00 0.00 N ATOM 744 CA TYR A 47 -4.686 6.456 3.131 1.00 0.00 C ATOM 745 C TYR A 47 -5.334 5.401 2.224 1.00 0.00 C ATOM 746 O TYR A 47 -5.056 4.218 2.331 1.00 0.00 O ATOM 747 CB TYR A 47 -3.208 6.648 2.770 1.00 0.00 C ATOM 748 CG TYR A 47 -3.061 7.184 1.359 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.905 8.200 0.896 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.078 6.656 0.514 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.767 8.689 -0.409 1.00 0.00 C ATOM 752 CE2 TYR A 47 -1.937 7.145 -0.791 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.784 8.160 -1.252 1.00 0.00 C ATOM 754 OH TYR A 47 -2.643 8.640 -2.538 1.00 0.00 O ATOM 0 H TYR A 47 -3.970 5.658 4.964 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.206 7.401 2.977 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.744 7.337 3.475 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.681 5.698 2.859 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.664 8.608 1.547 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.427 5.870 0.869 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.419 9.474 -0.764 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.176 6.739 -1.441 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.913 8.164 -2.987 1.00 0.00 H new ATOM 764 N HIS A 48 -6.194 5.856 1.342 1.00 0.00 N ATOM 765 CA HIS A 48 -6.921 4.963 0.382 1.00 0.00 C ATOM 766 C HIS A 48 -6.027 4.555 -0.805 1.00 0.00 C ATOM 767 O HIS A 48 -5.115 5.280 -1.168 1.00 0.00 O ATOM 768 CB HIS A 48 -8.162 5.681 -0.165 1.00 0.00 C ATOM 769 CG HIS A 48 -9.091 6.098 0.947 1.00 0.00 C ATOM 770 ND1 HIS A 48 -9.872 7.238 0.854 1.00 0.00 N ATOM 771 CD2 HIS A 48 -9.377 5.549 2.176 1.00 0.00 C ATOM 772 CE1 HIS A 48 -10.582 7.340 1.991 1.00 0.00 C ATOM 773 NE2 HIS A 48 -10.319 6.337 2.832 1.00 0.00 N ATOM 0 H HIS A 48 -6.429 6.844 1.246 1.00 0.00 H new ATOM 0 HA HIS A 48 -7.209 4.065 0.929 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -7.855 6.559 -0.733 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.690 5.023 -0.855 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.938 4.645 2.571 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.281 8.137 2.199 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.722 6.181 3.756 1.00 0.00 H new ATOM 781 N PRO A 49 -6.321 3.406 -1.380 1.00 0.00 N ATOM 782 CA PRO A 49 -5.564 2.858 -2.543 1.00 0.00 C ATOM 783 C PRO A 49 -5.842 3.645 -3.835 1.00 0.00 C ATOM 784 O PRO A 49 -6.898 4.238 -4.001 1.00 0.00 O ATOM 785 CB PRO A 49 -6.045 1.409 -2.638 1.00 0.00 C ATOM 786 CG PRO A 49 -7.428 1.374 -1.979 1.00 0.00 C ATOM 787 CD PRO A 49 -7.435 2.512 -0.953 1.00 0.00 C ATOM 0 HA PRO A 49 -4.485 2.932 -2.411 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.101 1.085 -3.677 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -5.355 0.735 -2.130 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -8.217 1.511 -2.719 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.606 0.413 -1.497 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -8.389 3.039 -0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -7.277 2.136 0.058 1.00 0.00 H new ATOM 795 N ASN A 50 -4.883 3.636 -4.735 1.00 0.00 N ATOM 796 CA ASN A 50 -5.010 4.358 -6.041 1.00 0.00 C ATOM 797 C ASN A 50 -5.937 3.595 -6.998 1.00 0.00 C ATOM 798 O ASN A 50 -5.898 2.377 -7.080 1.00 0.00 O ATOM 799 CB ASN A 50 -3.629 4.528 -6.688 1.00 0.00 C ATOM 800 CG ASN A 50 -3.626 5.769 -7.587 1.00 0.00 C ATOM 801 OD1 ASN A 50 -4.088 5.726 -8.710 1.00 0.00 O ATOM 802 ND2 ASN A 50 -3.121 6.888 -7.143 1.00 0.00 N ATOM 0 H ASN A 50 -3.997 3.146 -4.613 1.00 0.00 H new ATOM 0 HA ASN A 50 -5.441 5.340 -5.845 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.865 4.625 -5.916 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.380 3.643 -7.274 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.116 7.717 -7.737 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.731 6.933 -6.202 1.00 0.00 H new ATOM 809 N ALA A 51 -6.759 4.333 -7.711 1.00 0.00 N ATOM 810 CA ALA A 51 -7.727 3.767 -8.690 1.00 0.00 C ATOM 811 C ALA A 51 -7.010 3.206 -9.931 1.00 0.00 C ATOM 812 O ALA A 51 -5.794 3.187 -10.007 1.00 0.00 O ATOM 813 CB ALA A 51 -8.725 4.865 -9.083 1.00 0.00 C ATOM 0 H ALA A 51 -6.793 5.350 -7.645 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.258 2.934 -8.229 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -9.442 4.465 -9.801 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.255 5.210 -8.195 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -8.188 5.700 -9.533 1.00 0.00 H new ATOM 819 N VAL A 52 -7.798 2.755 -10.880 1.00 0.00 N ATOM 820 CA VAL A 52 -7.341 2.158 -12.179 1.00 0.00 C ATOM 821 C VAL A 52 -6.249 1.092 -11.987 1.00 0.00 C ATOM 822 O VAL A 52 -5.063 1.363 -11.907 1.00 0.00 O ATOM 823 CB VAL A 52 -6.970 3.247 -13.205 1.00 0.00 C ATOM 824 CG1 VAL A 52 -5.813 4.145 -12.753 1.00 0.00 C ATOM 825 CG2 VAL A 52 -6.608 2.609 -14.552 1.00 0.00 C ATOM 0 H VAL A 52 -8.814 2.780 -10.796 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.188 1.619 -12.604 1.00 0.00 H new ATOM 0 HB VAL A 52 -7.853 3.879 -13.302 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -5.606 4.888 -13.524 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -6.085 4.650 -11.826 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.924 3.537 -12.587 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -6.348 3.390 -15.266 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.758 1.940 -14.421 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -7.461 2.043 -14.927 1.00 0.00 H new ATOM 835 N ALA A 53 -6.695 -0.138 -11.918 1.00 0.00 N ATOM 836 CA ALA A 53 -5.792 -1.320 -11.734 1.00 0.00 C ATOM 837 C ALA A 53 -5.719 -2.141 -13.029 1.00 0.00 C ATOM 838 O ALA A 53 -6.654 -2.142 -13.814 1.00 0.00 O ATOM 839 CB ALA A 53 -6.325 -2.197 -10.597 1.00 0.00 C ATOM 0 H ALA A 53 -7.684 -0.380 -11.984 1.00 0.00 H new ATOM 0 HA ALA A 53 -4.791 -0.967 -11.486 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.669 -3.057 -10.463 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.357 -1.617 -9.675 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.329 -2.542 -10.844 1.00 0.00 H new ATOM 845 N ALA A 54 -4.619 -2.829 -13.246 1.00 0.00 N ATOM 846 CA ALA A 54 -4.416 -3.669 -14.469 1.00 0.00 C ATOM 847 C ALA A 54 -5.419 -4.833 -14.539 1.00 0.00 C ATOM 848 O ALA A 54 -5.585 -5.565 -13.578 1.00 0.00 O ATOM 849 CB ALA A 54 -2.987 -4.226 -14.493 1.00 0.00 C ATOM 0 H ALA A 54 -3.829 -2.841 -12.601 1.00 0.00 H new ATOM 0 HA ALA A 54 -4.581 -3.028 -15.335 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.849 -4.836 -15.386 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -2.275 -3.401 -14.503 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -2.820 -4.838 -13.607 1.00 0.00 H new ATOM 855 N GLY A 55 -6.073 -4.999 -15.669 1.00 0.00 N ATOM 856 CA GLY A 55 -7.073 -6.101 -15.850 1.00 0.00 C ATOM 857 C GLY A 55 -7.231 -6.483 -17.329 1.00 0.00 C ATOM 858 O GLY A 55 -8.343 -6.519 -17.827 1.00 0.00 O ATOM 0 H GLY A 55 -5.951 -4.404 -16.488 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.759 -6.975 -15.279 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -8.037 -5.788 -15.449 1.00 0.00 H new ATOM 862 N LEU A 56 -6.145 -6.769 -18.016 1.00 0.00 N ATOM 863 CA LEU A 56 -6.193 -7.158 -19.461 1.00 0.00 C ATOM 864 C LEU A 56 -6.237 -8.693 -19.579 1.00 0.00 C ATOM 865 O LEU A 56 -5.515 -9.301 -20.354 1.00 0.00 O ATOM 866 CB LEU A 56 -4.961 -6.557 -20.159 1.00 0.00 C ATOM 867 CG LEU A 56 -5.398 -5.574 -21.248 1.00 0.00 C ATOM 868 CD1 LEU A 56 -4.192 -4.759 -21.724 1.00 0.00 C ATOM 869 CD2 LEU A 56 -5.988 -6.336 -22.439 1.00 0.00 C ATOM 0 H LEU A 56 -5.205 -6.747 -17.621 1.00 0.00 H new ATOM 0 HA LEU A 56 -7.090 -6.772 -19.946 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -4.333 -6.047 -19.429 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -4.358 -7.352 -20.597 1.00 0.00 H new ATOM 0 HG LEU A 56 -6.154 -4.907 -20.834 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.508 -4.061 -22.499 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.774 -4.204 -20.884 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.435 -5.431 -22.128 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.296 -5.627 -23.208 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -5.236 -7.011 -22.848 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -6.853 -6.912 -22.110 1.00 0.00 H new ATOM 881 N ARG A 57 -7.093 -9.316 -18.798 1.00 0.00 N ATOM 882 CA ARG A 57 -7.251 -10.803 -18.794 1.00 0.00 C ATOM 883 C ARG A 57 -8.742 -11.158 -18.822 1.00 0.00 C ATOM 884 O ARG A 57 -9.184 -11.807 -19.751 1.00 0.00 O ATOM 885 CB ARG A 57 -6.601 -11.377 -17.529 1.00 0.00 C ATOM 886 CG ARG A 57 -5.074 -11.366 -17.665 1.00 0.00 C ATOM 887 CD ARG A 57 -4.512 -12.759 -17.361 1.00 0.00 C ATOM 888 NE ARG A 57 -3.226 -12.634 -16.616 1.00 0.00 N ATOM 889 CZ ARG A 57 -2.084 -12.672 -17.253 1.00 0.00 C ATOM 890 NH1 ARG A 57 -1.610 -13.822 -17.662 1.00 0.00 N ATOM 891 NH2 ARG A 57 -1.426 -11.562 -17.474 1.00 0.00 N ATOM 0 H ARG A 57 -7.708 -8.834 -18.142 1.00 0.00 H new ATOM 0 HA ARG A 57 -6.766 -11.228 -19.673 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.900 -10.791 -16.660 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.951 -12.396 -17.362 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -4.792 -11.063 -18.673 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -4.645 -10.634 -16.981 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -5.230 -13.330 -16.772 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -4.353 -13.308 -18.289 1.00 0.00 H new ATOM 0 HE ARG A 57 -3.237 -12.518 -15.603 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -2.131 -14.681 -17.483 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -0.720 -13.859 -18.159 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -1.804 -10.672 -17.150 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -0.535 -11.587 -17.970 1.00 0.00 H new ATOM 905 N LEU A 58 -9.491 -10.733 -17.821 1.00 0.00 N ATOM 906 CA LEU A 58 -10.961 -10.996 -17.708 1.00 0.00 C ATOM 907 C LEU A 58 -11.255 -12.504 -17.813 1.00 0.00 C ATOM 908 O LEU A 58 -11.715 -12.991 -18.833 1.00 0.00 O ATOM 909 CB LEU A 58 -11.700 -10.181 -18.779 1.00 0.00 C ATOM 910 CG LEU A 58 -12.134 -8.827 -18.209 1.00 0.00 C ATOM 911 CD1 LEU A 58 -12.157 -7.784 -19.327 1.00 0.00 C ATOM 912 CD2 LEU A 58 -13.534 -8.944 -17.601 1.00 0.00 C ATOM 0 H LEU A 58 -9.117 -10.189 -17.044 1.00 0.00 H new ATOM 0 HA LEU A 58 -11.321 -10.679 -16.729 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -11.052 -10.029 -19.642 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -12.573 -10.733 -19.129 1.00 0.00 H new ATOM 0 HG LEU A 58 -11.427 -8.523 -17.437 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -12.466 -6.821 -18.920 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -11.161 -7.692 -19.760 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -12.861 -8.094 -20.099 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -13.837 -7.978 -17.197 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -14.241 -9.253 -18.371 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -13.523 -9.684 -16.801 1.00 0.00 H new ATOM 924 N GLN A 59 -10.973 -13.216 -16.739 1.00 0.00 N ATOM 925 CA GLN A 59 -11.175 -14.698 -16.623 1.00 0.00 C ATOM 926 C GLN A 59 -10.087 -15.459 -17.403 1.00 0.00 C ATOM 927 O GLN A 59 -10.048 -15.395 -18.624 1.00 0.00 O ATOM 928 CB GLN A 59 -12.590 -15.100 -17.077 1.00 0.00 C ATOM 929 CG GLN A 59 -12.839 -16.590 -16.815 1.00 0.00 C ATOM 930 CD GLN A 59 -13.228 -17.293 -18.119 1.00 0.00 C ATOM 931 OE1 GLN A 59 -14.357 -17.712 -18.278 1.00 0.00 O ATOM 932 NE2 GLN A 59 -12.348 -17.444 -19.073 1.00 0.00 N ATOM 0 H GLN A 59 -10.588 -12.799 -15.891 1.00 0.00 H new ATOM 0 HA GLN A 59 -11.082 -14.976 -15.573 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -13.331 -14.503 -16.546 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -12.711 -14.887 -18.139 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -11.943 -17.049 -16.398 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -13.632 -16.710 -16.077 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -11.397 -17.096 -18.950 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -12.612 -17.910 -19.941 1.00 0.00 H new TER 941 GLN A 59