USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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 Single : A 23 MET CE :methyl -165:sc= -0.049 (180deg=-0.322) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 27 GLN : amide:sc= -0.43 X(o=-0.43,f=-0.024) USER MOD Single : A 32 THR OG1 : rot -64:sc= 1.35 USER MOD Single : A 35 GLN : amide:sc= 0.572 K(o=0.57,f=-3!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -2.13 K(o=-2.1,f=-1.4) USER MOD Single : A 45 LYS NZ :NH3+ -172:sc= -0.0152 (180deg=-0.0943) USER MOD Single : A 47 SER OG : rot 150:sc= -0.0561 USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.057) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -75:sc= 0.871 USER MOD Single : A 103 GLN : amide:sc= 0.0371 K(o=0.037,f=-1.6) USER MOD Single : A 109 SER OG : rot 70:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 0.794 -2.270 -1.735 1.00 0.00 N ATOM 19 CA MET A 23 0.133 -3.248 -2.625 1.00 0.00 C ATOM 20 C MET A 23 -0.687 -2.569 -3.737 1.00 0.00 C ATOM 21 O MET A 23 -0.472 -2.864 -4.898 1.00 0.00 O ATOM 22 CB MET A 23 -0.759 -4.227 -1.812 1.00 0.00 C ATOM 23 CG MET A 23 -1.453 -5.315 -2.654 1.00 0.00 C ATOM 24 SD MET A 23 -2.481 -6.437 -1.684 1.00 0.00 S ATOM 25 CE MET A 23 -1.283 -7.214 -0.597 1.00 0.00 C ATOM 0 HA MET A 23 0.927 -3.817 -3.110 1.00 0.00 H new ATOM 0 HB2 MET A 23 -0.145 -4.711 -1.052 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.521 -3.652 -1.287 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.071 -4.835 -3.413 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.694 -5.895 -3.180 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.725 -8.101 -0.143 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.403 -7.502 -1.172 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.992 -6.512 0.185 1.00 0.00 H new ATOM 35 N LEU A 24 -1.597 -1.654 -3.356 1.00 0.00 N ATOM 36 CA LEU A 24 -2.465 -0.898 -4.301 1.00 0.00 C ATOM 37 C LEU A 24 -1.654 -0.213 -5.442 1.00 0.00 C ATOM 38 O LEU A 24 -2.055 -0.272 -6.622 1.00 0.00 O ATOM 39 CB LEU A 24 -3.357 0.144 -3.538 1.00 0.00 C ATOM 40 CG LEU A 24 -2.649 1.342 -2.803 1.00 0.00 C ATOM 41 CD1 LEU A 24 -3.674 2.396 -2.338 1.00 0.00 C ATOM 42 CD2 LEU A 24 -1.765 0.889 -1.609 1.00 0.00 C ATOM 0 H LEU A 24 -1.758 -1.411 -2.379 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.120 -1.628 -4.777 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.062 0.565 -4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.942 -0.400 -2.797 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.983 1.793 -3.539 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.155 3.211 -1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.211 2.787 -3.202 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.382 1.936 -1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.305 1.762 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.382 0.371 -0.875 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.986 0.216 -1.968 1.00 0.00 H new ATOM 54 N LEU A 25 -0.482 0.375 -5.076 1.00 0.00 N ATOM 55 CA LEU A 25 0.455 1.011 -6.036 1.00 0.00 C ATOM 56 C LEU A 25 0.992 -0.038 -7.016 1.00 0.00 C ATOM 57 O LEU A 25 0.889 0.134 -8.229 1.00 0.00 O ATOM 58 CB LEU A 25 1.654 1.714 -5.298 1.00 0.00 C ATOM 59 CG LEU A 25 1.423 3.163 -4.745 1.00 0.00 C ATOM 60 CD1 LEU A 25 1.164 4.165 -5.879 1.00 0.00 C ATOM 61 CD2 LEU A 25 0.301 3.213 -3.692 1.00 0.00 C ATOM 0 H LEU A 25 -0.163 0.420 -4.108 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.097 1.775 -6.583 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.951 1.080 -4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.498 1.749 -5.987 1.00 0.00 H new ATOM 0 HG LEU A 25 2.345 3.457 -4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.008 5.158 -5.458 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.023 4.185 -6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.276 3.863 -6.435 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.179 4.237 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.632 2.869 -4.138 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.561 2.569 -2.852 1.00 0.00 H new ATOM 73 N ASN A 26 1.522 -1.133 -6.452 1.00 0.00 N ATOM 74 CA ASN A 26 2.230 -2.189 -7.215 1.00 0.00 C ATOM 75 C ASN A 26 1.274 -2.957 -8.147 1.00 0.00 C ATOM 76 O ASN A 26 1.636 -3.277 -9.287 1.00 0.00 O ATOM 77 CB ASN A 26 2.936 -3.173 -6.243 1.00 0.00 C ATOM 78 CG ASN A 26 3.998 -2.510 -5.352 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.622 -1.518 -5.737 1.00 0.00 O ATOM 80 ND2 ASN A 26 4.216 -3.053 -4.160 1.00 0.00 N ATOM 0 H ASN A 26 1.475 -1.318 -5.450 1.00 0.00 H new ATOM 0 HA ASN A 26 2.979 -1.700 -7.838 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.185 -3.643 -5.608 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.406 -3.967 -6.823 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.915 -2.650 -3.536 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.685 -3.873 -3.868 1.00 0.00 H new ATOM 87 N GLN A 27 0.059 -3.234 -7.649 1.00 0.00 N ATOM 88 CA GLN A 27 -0.974 -3.966 -8.393 1.00 0.00 C ATOM 89 C GLN A 27 -1.430 -3.152 -9.603 1.00 0.00 C ATOM 90 O GLN A 27 -1.431 -3.670 -10.725 1.00 0.00 O ATOM 91 CB GLN A 27 -2.187 -4.308 -7.485 1.00 0.00 C ATOM 92 CG GLN A 27 -1.877 -5.317 -6.358 1.00 0.00 C ATOM 93 CD GLN A 27 -1.505 -6.724 -6.843 1.00 0.00 C ATOM 94 OE1 GLN A 27 -0.666 -7.399 -6.240 1.00 0.00 O ATOM 95 NE2 GLN A 27 -2.168 -7.213 -7.885 1.00 0.00 N ATOM 0 H GLN A 27 -0.235 -2.954 -6.713 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.539 -4.904 -8.739 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.562 -3.387 -7.038 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.988 -4.710 -8.106 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.057 -4.927 -5.755 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.747 -5.390 -5.705 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.857 -6.636 -8.368 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.988 -8.165 -8.203 1.00 0.00 H new ATOM 104 N LEU A 28 -1.778 -1.862 -9.365 1.00 0.00 N ATOM 105 CA LEU A 28 -2.231 -0.964 -10.439 1.00 0.00 C ATOM 106 C LEU A 28 -1.126 -0.782 -11.491 1.00 0.00 C ATOM 107 O LEU A 28 -1.390 -0.882 -12.677 1.00 0.00 O ATOM 108 CB LEU A 28 -2.645 0.416 -9.871 1.00 0.00 C ATOM 109 CG LEU A 28 -3.520 1.265 -10.839 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.870 0.585 -11.075 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.712 2.695 -10.341 1.00 0.00 C ATOM 0 H LEU A 28 -1.751 -1.429 -8.442 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.101 -1.421 -10.911 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.193 0.265 -8.941 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.746 0.979 -9.623 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.987 1.328 -11.788 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.469 1.192 -11.754 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.710 -0.400 -11.514 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.394 0.478 -10.125 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.329 3.247 -11.050 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.203 2.679 -9.368 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.741 3.182 -10.249 1.00 0.00 H new ATOM 123 N ARG A 29 0.111 -0.558 -11.010 1.00 0.00 N ATOM 124 CA ARG A 29 1.322 -0.382 -11.849 1.00 0.00 C ATOM 125 C ARG A 29 1.552 -1.587 -12.778 1.00 0.00 C ATOM 126 O ARG A 29 1.973 -1.425 -13.927 1.00 0.00 O ATOM 127 CB ARG A 29 2.541 -0.175 -10.913 1.00 0.00 C ATOM 128 CG ARG A 29 3.916 -0.066 -11.600 1.00 0.00 C ATOM 129 CD ARG A 29 5.044 0.197 -10.593 1.00 0.00 C ATOM 130 NE ARG A 29 6.366 0.116 -11.229 1.00 0.00 N ATOM 131 CZ ARG A 29 7.536 0.301 -10.598 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.576 0.651 -9.317 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.665 0.148 -11.271 1.00 0.00 N ATOM 0 H ARG A 29 0.306 -0.492 -10.011 1.00 0.00 H new ATOM 0 HA ARG A 29 1.187 0.489 -12.490 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.376 0.732 -10.331 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.576 -1.005 -10.207 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.123 -0.988 -12.144 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.891 0.739 -12.335 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.913 1.184 -10.149 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.985 -0.528 -9.782 1.00 0.00 H new ATOM 0 HE ARG A 29 6.397 -0.097 -12.226 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.708 0.783 -8.797 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.474 0.787 -8.853 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.640 -0.108 -12.258 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.561 0.286 -10.803 1.00 0.00 H new ATOM 147 N GLU A 30 1.265 -2.786 -12.249 1.00 0.00 N ATOM 148 CA GLU A 30 1.359 -4.050 -12.988 1.00 0.00 C ATOM 149 C GLU A 30 0.334 -4.077 -14.149 1.00 0.00 C ATOM 150 O GLU A 30 0.701 -4.320 -15.301 1.00 0.00 O ATOM 151 CB GLU A 30 1.114 -5.233 -12.006 1.00 0.00 C ATOM 152 CG GLU A 30 1.149 -6.648 -12.629 1.00 0.00 C ATOM 153 CD GLU A 30 2.525 -7.032 -13.202 1.00 0.00 C ATOM 154 OE1 GLU A 30 3.434 -7.359 -12.407 1.00 0.00 O ATOM 155 OE2 GLU A 30 2.703 -7.004 -14.441 1.00 0.00 O ATOM 0 H GLU A 30 0.957 -2.904 -11.284 1.00 0.00 H new ATOM 0 HA GLU A 30 2.354 -4.145 -13.422 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.865 -5.186 -11.217 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.143 -5.090 -11.531 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.863 -7.377 -11.871 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.405 -6.705 -13.423 1.00 0.00 H new ATOM 162 N ILE A 31 -0.941 -3.776 -13.824 1.00 0.00 N ATOM 163 CA ILE A 31 -2.089 -3.975 -14.756 1.00 0.00 C ATOM 164 C ILE A 31 -2.491 -2.697 -15.537 1.00 0.00 C ATOM 165 O ILE A 31 -3.449 -2.730 -16.322 1.00 0.00 O ATOM 166 CB ILE A 31 -3.313 -4.594 -13.977 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.755 -3.670 -12.794 1.00 0.00 C ATOM 168 CG2 ILE A 31 -2.969 -6.028 -13.488 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.713 -4.301 -11.790 1.00 0.00 C ATOM 0 H ILE A 31 -1.210 -3.391 -12.918 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.758 -4.678 -15.521 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.159 -4.665 -14.660 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.863 -3.340 -12.261 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.226 -2.779 -13.209 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.822 -6.444 -12.952 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.737 -6.659 -14.346 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.107 -5.988 -12.823 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.955 -3.576 -11.013 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.627 -4.604 -12.300 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.243 -5.174 -11.338 1.00 0.00 H new ATOM 181 N THR A 32 -1.757 -1.582 -15.342 1.00 0.00 N ATOM 182 CA THR A 32 -1.866 -0.375 -16.207 1.00 0.00 C ATOM 183 C THR A 32 -0.585 -0.225 -17.032 1.00 0.00 C ATOM 184 O THR A 32 -0.618 0.172 -18.203 1.00 0.00 O ATOM 185 CB THR A 32 -2.094 0.944 -15.393 1.00 0.00 C ATOM 186 OG1 THR A 32 -1.020 1.145 -14.450 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.446 0.944 -14.660 1.00 0.00 C ATOM 0 H THR A 32 -1.076 -1.487 -14.589 1.00 0.00 H new ATOM 0 HA THR A 32 -2.736 -0.522 -16.847 1.00 0.00 H new ATOM 0 HB THR A 32 -2.106 1.767 -16.108 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.023 0.420 -13.791 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.561 1.877 -14.109 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.253 0.849 -15.386 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.483 0.105 -13.965 1.00 0.00 H new ATOM 195 N GLY A 33 0.546 -0.544 -16.383 1.00 0.00 N ATOM 196 CA GLY A 33 1.876 -0.421 -16.985 1.00 0.00 C ATOM 197 C GLY A 33 2.593 0.840 -16.530 1.00 0.00 C ATOM 198 O GLY A 33 3.787 1.004 -16.791 1.00 0.00 O ATOM 0 H GLY A 33 0.560 -0.895 -15.425 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.475 -1.293 -16.722 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.783 -0.413 -18.071 1.00 0.00 H new ATOM 202 N ILE A 34 1.858 1.722 -15.825 1.00 0.00 N ATOM 203 CA ILE A 34 2.347 3.044 -15.415 1.00 0.00 C ATOM 204 C ILE A 34 3.245 2.922 -14.173 1.00 0.00 C ATOM 205 O ILE A 34 2.776 2.572 -13.085 1.00 0.00 O ATOM 206 CB ILE A 34 1.144 4.022 -15.140 1.00 0.00 C ATOM 207 CG1 ILE A 34 0.226 4.096 -16.405 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.632 5.435 -14.712 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.038 4.906 -16.238 1.00 0.00 C ATOM 0 H ILE A 34 0.902 1.532 -15.524 1.00 0.00 H new ATOM 0 HA ILE A 34 2.941 3.459 -16.229 1.00 0.00 H new ATOM 0 HB ILE A 34 0.565 3.627 -14.305 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.803 4.518 -17.228 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.048 3.082 -16.695 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.771 6.078 -14.532 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.222 5.355 -13.799 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.246 5.863 -15.504 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.603 4.895 -17.170 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.644 4.475 -15.441 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.780 5.934 -15.982 1.00 0.00 H new ATOM 221 N GLN A 35 4.544 3.204 -14.376 1.00 0.00 N ATOM 222 CA GLN A 35 5.569 3.160 -13.318 1.00 0.00 C ATOM 223 C GLN A 35 5.414 4.354 -12.360 1.00 0.00 C ATOM 224 O GLN A 35 5.751 4.256 -11.177 1.00 0.00 O ATOM 225 CB GLN A 35 6.990 3.149 -13.951 1.00 0.00 C ATOM 226 CG GLN A 35 7.212 2.071 -15.040 1.00 0.00 C ATOM 227 CD GLN A 35 6.960 0.634 -14.560 1.00 0.00 C ATOM 228 OE1 GLN A 35 7.868 -0.040 -14.063 1.00 0.00 O ATOM 229 NE2 GLN A 35 5.731 0.152 -14.702 1.00 0.00 N ATOM 0 H GLN A 35 4.915 3.471 -15.288 1.00 0.00 H new ATOM 0 HA GLN A 35 5.435 2.244 -12.742 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.185 4.129 -14.386 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.723 3.000 -13.159 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.555 2.281 -15.884 1.00 0.00 H new ATOM 0 HG3 GLN A 35 8.236 2.146 -15.407 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.001 0.731 -15.116 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.517 -0.798 -14.397 1.00 0.00 H new ATOM 238 N ASP A 36 4.890 5.472 -12.906 1.00 0.00 N ATOM 239 CA ASP A 36 4.669 6.722 -12.166 1.00 0.00 C ATOM 240 C ASP A 36 3.648 6.521 -11.031 1.00 0.00 C ATOM 241 O ASP A 36 2.474 6.261 -11.313 1.00 0.00 O ATOM 242 CB ASP A 36 4.187 7.832 -13.138 1.00 0.00 C ATOM 243 CG ASP A 36 3.770 9.129 -12.424 1.00 0.00 C ATOM 244 OD1 ASP A 36 4.610 9.730 -11.717 1.00 0.00 O ATOM 245 OD2 ASP A 36 2.596 9.537 -12.540 1.00 0.00 O ATOM 0 H ASP A 36 4.607 5.527 -13.884 1.00 0.00 H new ATOM 0 HA ASP A 36 5.613 7.027 -11.715 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.985 8.056 -13.846 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.343 7.457 -13.717 1.00 0.00 H new ATOM 250 N PRO A 37 4.078 6.673 -9.727 1.00 0.00 N ATOM 251 CA PRO A 37 3.198 6.439 -8.558 1.00 0.00 C ATOM 252 C PRO A 37 2.072 7.483 -8.442 1.00 0.00 C ATOM 253 O PRO A 37 1.014 7.187 -7.887 1.00 0.00 O ATOM 254 CB PRO A 37 4.172 6.503 -7.352 1.00 0.00 C ATOM 255 CG PRO A 37 5.295 7.381 -7.819 1.00 0.00 C ATOM 256 CD PRO A 37 5.451 7.089 -9.297 1.00 0.00 C ATOM 0 HA PRO A 37 2.667 5.490 -8.627 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.684 6.919 -6.470 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.532 5.511 -7.080 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.067 8.433 -7.649 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.215 7.163 -7.277 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.792 7.968 -9.844 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.182 6.300 -9.474 1.00 0.00 H new ATOM 264 N SER A 38 2.316 8.685 -8.995 1.00 0.00 N ATOM 265 CA SER A 38 1.391 9.829 -8.905 1.00 0.00 C ATOM 266 C SER A 38 0.056 9.527 -9.606 1.00 0.00 C ATOM 267 O SER A 38 -1.018 9.751 -9.028 1.00 0.00 O ATOM 268 CB SER A 38 2.062 11.084 -9.498 1.00 0.00 C ATOM 269 OG SER A 38 3.272 11.376 -8.817 1.00 0.00 O ATOM 0 H SER A 38 3.166 8.891 -9.520 1.00 0.00 H new ATOM 0 HA SER A 38 1.164 10.014 -7.855 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.264 10.928 -10.558 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.384 11.934 -9.425 1.00 0.00 H new ATOM 0 HG SER A 38 3.683 12.174 -9.209 1.00 0.00 H new ATOM 275 N PHE A 39 0.148 8.971 -10.838 1.00 0.00 N ATOM 276 CA PHE A 39 -1.022 8.505 -11.615 1.00 0.00 C ATOM 277 C PHE A 39 -1.780 7.391 -10.878 1.00 0.00 C ATOM 278 O PHE A 39 -3.009 7.320 -10.962 1.00 0.00 O ATOM 279 CB PHE A 39 -0.605 8.027 -13.041 1.00 0.00 C ATOM 280 CG PHE A 39 -0.610 9.108 -14.137 1.00 0.00 C ATOM 281 CD1 PHE A 39 -0.616 10.473 -13.831 1.00 0.00 C ATOM 282 CD2 PHE A 39 -0.615 8.743 -15.485 1.00 0.00 C ATOM 283 CE1 PHE A 39 -0.642 11.428 -14.831 1.00 0.00 C ATOM 284 CE2 PHE A 39 -0.642 9.700 -16.483 1.00 0.00 C ATOM 285 CZ PHE A 39 -0.643 11.042 -16.154 1.00 0.00 C ATOM 0 H PHE A 39 1.037 8.834 -11.320 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.693 9.357 -11.724 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.396 7.600 -12.982 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.276 7.224 -13.346 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.600 10.786 -12.797 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -0.598 7.697 -15.752 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -0.662 12.477 -14.575 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.662 9.398 -17.520 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.645 11.789 -16.934 1.00 0.00 H new ATOM 295 N LEU A 40 -1.032 6.548 -10.156 1.00 0.00 N ATOM 296 CA LEU A 40 -1.590 5.398 -9.441 1.00 0.00 C ATOM 297 C LEU A 40 -2.418 5.857 -8.223 1.00 0.00 C ATOM 298 O LEU A 40 -3.521 5.351 -7.990 1.00 0.00 O ATOM 299 CB LEU A 40 -0.452 4.427 -9.028 1.00 0.00 C ATOM 300 CG LEU A 40 0.544 4.003 -10.162 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.675 3.116 -9.604 1.00 0.00 C ATOM 302 CD2 LEU A 40 -0.172 3.322 -11.354 1.00 0.00 C ATOM 0 H LEU A 40 -0.022 6.646 -10.052 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.267 4.862 -10.106 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.121 4.892 -8.226 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.904 3.525 -8.615 1.00 0.00 H new ATOM 0 HG LEU A 40 0.992 4.918 -10.550 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.351 2.837 -10.412 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.228 3.667 -8.843 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.247 2.216 -9.162 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.563 3.048 -12.111 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.686 2.426 -11.006 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.897 4.012 -11.785 1.00 0.00 H new ATOM 314 N HIS A 41 -1.890 6.859 -7.487 1.00 0.00 N ATOM 315 CA HIS A 41 -2.568 7.427 -6.304 1.00 0.00 C ATOM 316 C HIS A 41 -3.856 8.161 -6.709 1.00 0.00 C ATOM 317 O HIS A 41 -4.902 7.951 -6.091 1.00 0.00 O ATOM 318 CB HIS A 41 -1.662 8.405 -5.516 1.00 0.00 C ATOM 319 CG HIS A 41 -0.551 7.779 -4.720 1.00 0.00 C ATOM 320 ND1 HIS A 41 -0.741 7.206 -3.482 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.779 7.693 -4.960 1.00 0.00 C ATOM 322 CE1 HIS A 41 0.415 6.790 -3.008 1.00 0.00 C ATOM 323 NE2 HIS A 41 1.351 7.072 -3.884 1.00 0.00 N ATOM 0 H HIS A 41 -0.990 7.293 -7.694 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.808 6.583 -5.657 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.224 9.111 -6.221 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.289 8.982 -4.836 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.294 8.050 -5.840 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.567 6.299 -2.058 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.344 6.862 -3.779 1.00 0.00 H new ATOM 332 N GLU A 42 -3.767 9.028 -7.739 1.00 0.00 N ATOM 333 CA GLU A 42 -4.918 9.841 -8.198 1.00 0.00 C ATOM 334 C GLU A 42 -6.004 8.962 -8.862 1.00 0.00 C ATOM 335 O GLU A 42 -7.184 9.314 -8.844 1.00 0.00 O ATOM 336 CB GLU A 42 -4.453 10.977 -9.154 1.00 0.00 C ATOM 337 CG GLU A 42 -3.807 10.494 -10.463 1.00 0.00 C ATOM 338 CD GLU A 42 -3.275 11.630 -11.356 1.00 0.00 C ATOM 339 OE1 GLU A 42 -2.159 12.130 -11.093 1.00 0.00 O ATOM 340 OE2 GLU A 42 -3.959 12.024 -12.322 1.00 0.00 O ATOM 0 H GLU A 42 -2.911 9.185 -8.270 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.365 10.304 -7.319 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.312 11.602 -9.398 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.740 11.609 -8.625 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.985 9.819 -10.223 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.540 9.916 -11.026 1.00 0.00 H new ATOM 347 N ALA A 43 -5.593 7.816 -9.439 1.00 0.00 N ATOM 348 CA ALA A 43 -6.533 6.809 -9.965 1.00 0.00 C ATOM 349 C ALA A 43 -7.233 6.076 -8.813 1.00 0.00 C ATOM 350 O ALA A 43 -8.428 5.787 -8.891 1.00 0.00 O ATOM 351 CB ALA A 43 -5.804 5.817 -10.873 1.00 0.00 C ATOM 0 H ALA A 43 -4.611 7.565 -9.553 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.292 7.320 -10.558 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.513 5.081 -11.252 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.354 6.352 -11.710 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.024 5.310 -10.305 1.00 0.00 H new ATOM 357 N LEU A 44 -6.465 5.824 -7.728 1.00 0.00 N ATOM 358 CA LEU A 44 -6.961 5.127 -6.506 1.00 0.00 C ATOM 359 C LEU A 44 -7.890 6.078 -5.709 1.00 0.00 C ATOM 360 O LEU A 44 -8.752 5.637 -4.946 1.00 0.00 O ATOM 361 CB LEU A 44 -5.754 4.598 -5.640 1.00 0.00 C ATOM 362 CG LEU A 44 -5.444 3.053 -5.721 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.533 2.218 -5.021 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.248 2.586 -7.168 1.00 0.00 C ATOM 0 H LEU A 44 -5.484 6.096 -7.669 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.546 4.253 -6.792 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.857 5.141 -5.940 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.947 4.852 -4.598 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.505 2.893 -5.191 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.285 1.159 -5.098 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.590 2.502 -3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.495 2.401 -5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.037 1.517 -7.180 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.155 2.783 -7.740 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.413 3.126 -7.615 1.00 0.00 H new ATOM 376 N LYS A 45 -7.687 7.385 -5.925 1.00 0.00 N ATOM 377 CA LYS A 45 -8.518 8.463 -5.378 1.00 0.00 C ATOM 378 C LYS A 45 -9.857 8.533 -6.123 1.00 0.00 C ATOM 379 O LYS A 45 -10.931 8.505 -5.511 1.00 0.00 O ATOM 380 CB LYS A 45 -7.737 9.790 -5.527 1.00 0.00 C ATOM 381 CG LYS A 45 -8.497 11.066 -5.124 1.00 0.00 C ATOM 382 CD LYS A 45 -7.682 12.335 -5.435 1.00 0.00 C ATOM 383 CE LYS A 45 -6.376 12.427 -4.629 1.00 0.00 C ATOM 384 NZ LYS A 45 -6.602 12.380 -3.159 1.00 0.00 N ATOM 0 H LYS A 45 -6.919 7.729 -6.501 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.737 8.277 -4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.830 9.725 -4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.424 9.890 -6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.449 11.106 -5.654 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.726 11.032 -4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.447 12.357 -6.499 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.294 13.213 -5.225 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.718 11.607 -4.917 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.862 13.354 -4.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.710 12.581 -2.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.313 13.092 -2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.942 11.435 -2.890 1.00 0.00 H new ATOM 398 N ALA A 46 -9.762 8.592 -7.464 1.00 0.00 N ATOM 399 CA ALA A 46 -10.922 8.722 -8.368 1.00 0.00 C ATOM 400 C ALA A 46 -11.784 7.443 -8.382 1.00 0.00 C ATOM 401 O ALA A 46 -12.933 7.466 -8.832 1.00 0.00 O ATOM 402 CB ALA A 46 -10.440 9.078 -9.787 1.00 0.00 C ATOM 0 H ALA A 46 -8.870 8.550 -7.956 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.555 9.527 -7.995 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -11.300 9.173 -10.450 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.896 10.022 -9.760 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.782 8.291 -10.156 1.00 0.00 H new ATOM 408 N SER A 47 -11.217 6.328 -7.890 1.00 0.00 N ATOM 409 CA SER A 47 -11.930 5.048 -7.763 1.00 0.00 C ATOM 410 C SER A 47 -12.393 4.793 -6.315 1.00 0.00 C ATOM 411 O SER A 47 -13.080 3.802 -6.048 1.00 0.00 O ATOM 412 CB SER A 47 -10.999 3.926 -8.213 1.00 0.00 C ATOM 413 OG SER A 47 -9.859 3.838 -7.376 1.00 0.00 O ATOM 0 H SER A 47 -10.250 6.290 -7.569 1.00 0.00 H new ATOM 0 HA SER A 47 -12.822 5.082 -8.389 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.536 2.978 -8.201 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.685 4.101 -9.242 1.00 0.00 H new ATOM 0 HG SER A 47 -9.548 2.909 -7.344 1.00 0.00 H new ATOM 419 N ASN A 48 -11.957 5.673 -5.383 1.00 0.00 N ATOM 420 CA ASN A 48 -12.253 5.576 -3.926 1.00 0.00 C ATOM 421 C ASN A 48 -11.619 4.310 -3.299 1.00 0.00 C ATOM 422 O ASN A 48 -12.059 3.835 -2.242 1.00 0.00 O ATOM 423 CB ASN A 48 -13.792 5.634 -3.649 1.00 0.00 C ATOM 424 CG ASN A 48 -14.473 6.890 -4.205 1.00 0.00 C ATOM 425 OD1 ASN A 48 -13.857 7.952 -4.340 1.00 0.00 O ATOM 426 ND2 ASN A 48 -15.761 6.787 -4.520 1.00 0.00 N ATOM 0 H ASN A 48 -11.382 6.482 -5.620 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.798 6.443 -3.446 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.264 4.753 -4.084 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -13.960 5.587 -2.573 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -16.264 7.597 -4.883 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -16.246 5.898 -4.399 1.00 0.00 H new ATOM 433 N GLY A 49 -10.569 3.782 -3.960 1.00 0.00 N ATOM 434 CA GLY A 49 -9.840 2.605 -3.492 1.00 0.00 C ATOM 435 C GLY A 49 -10.078 1.374 -4.361 1.00 0.00 C ATOM 436 O GLY A 49 -9.411 0.351 -4.171 1.00 0.00 O ATOM 0 H GLY A 49 -10.209 4.166 -4.833 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.773 2.829 -3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.138 2.383 -2.467 1.00 0.00 H new ATOM 440 N ASP A 50 -11.020 1.470 -5.323 1.00 0.00 N ATOM 441 CA ASP A 50 -11.399 0.339 -6.194 1.00 0.00 C ATOM 442 C ASP A 50 -10.328 0.144 -7.291 1.00 0.00 C ATOM 443 O ASP A 50 -10.193 0.996 -8.185 1.00 0.00 O ATOM 444 CB ASP A 50 -12.788 0.607 -6.821 1.00 0.00 C ATOM 445 CG ASP A 50 -13.399 -0.620 -7.521 1.00 0.00 C ATOM 446 OD1 ASP A 50 -12.941 -0.973 -8.628 1.00 0.00 O ATOM 447 OD2 ASP A 50 -14.342 -1.236 -6.967 1.00 0.00 O ATOM 0 H ASP A 50 -11.536 2.328 -5.516 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.457 -0.575 -5.603 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.470 0.946 -6.041 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -12.700 1.419 -7.542 1.00 0.00 H new ATOM 452 N ILE A 51 -9.584 -0.981 -7.231 1.00 0.00 N ATOM 453 CA ILE A 51 -8.468 -1.229 -8.155 1.00 0.00 C ATOM 454 C ILE A 51 -8.958 -1.243 -9.628 1.00 0.00 C ATOM 455 O ILE A 51 -8.351 -0.601 -10.468 1.00 0.00 O ATOM 456 CB ILE A 51 -7.672 -2.553 -7.802 1.00 0.00 C ATOM 457 CG1 ILE A 51 -6.309 -2.615 -8.578 1.00 0.00 C ATOM 458 CG2 ILE A 51 -8.514 -3.826 -8.053 1.00 0.00 C ATOM 459 CD1 ILE A 51 -5.261 -1.632 -8.076 1.00 0.00 C ATOM 0 H ILE A 51 -9.739 -1.727 -6.553 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.768 -0.402 -8.036 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.455 -2.520 -6.734 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.908 -3.626 -8.505 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -6.496 -2.422 -9.634 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.926 -4.707 -7.797 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -9.412 -3.796 -7.435 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.798 -3.873 -9.104 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.350 -1.739 -8.665 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.639 -0.615 -8.175 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.042 -1.837 -7.028 1.00 0.00 H new ATOM 471 N THR A 52 -10.122 -1.886 -9.878 1.00 0.00 N ATOM 472 CA THR A 52 -10.660 -2.123 -11.228 1.00 0.00 C ATOM 473 C THR A 52 -10.999 -0.794 -11.935 1.00 0.00 C ATOM 474 O THR A 52 -10.634 -0.591 -13.101 1.00 0.00 O ATOM 475 CB THR A 52 -11.936 -3.029 -11.142 1.00 0.00 C ATOM 476 OG1 THR A 52 -11.654 -4.218 -10.391 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.481 -3.420 -12.521 1.00 0.00 C ATOM 0 H THR A 52 -10.717 -2.257 -9.137 1.00 0.00 H new ATOM 0 HA THR A 52 -9.895 -2.631 -11.815 1.00 0.00 H new ATOM 0 HB THR A 52 -12.702 -2.438 -10.639 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.460 -4.774 -10.344 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.364 -4.047 -12.399 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.749 -2.520 -13.075 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.718 -3.971 -13.071 1.00 0.00 H new ATOM 485 N GLN A 53 -11.686 0.110 -11.207 1.00 0.00 N ATOM 486 CA GLN A 53 -12.023 1.447 -11.717 1.00 0.00 C ATOM 487 C GLN A 53 -10.759 2.255 -11.993 1.00 0.00 C ATOM 488 O GLN A 53 -10.662 2.893 -13.034 1.00 0.00 O ATOM 489 CB GLN A 53 -12.949 2.186 -10.721 1.00 0.00 C ATOM 490 CG GLN A 53 -14.392 1.653 -10.676 1.00 0.00 C ATOM 491 CD GLN A 53 -15.152 1.887 -11.983 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.797 2.922 -12.158 1.00 0.00 O ATOM 493 NE2 GLN A 53 -15.078 0.944 -12.910 1.00 0.00 N ATOM 0 H GLN A 53 -12.018 -0.067 -10.259 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.558 1.333 -12.660 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.518 2.115 -9.722 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -12.974 3.244 -10.984 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.373 0.585 -10.458 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -14.927 2.136 -9.858 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.536 0.098 -12.735 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.563 1.064 -13.799 1.00 0.00 H new ATOM 502 N ALA A 54 -9.786 2.180 -11.064 1.00 0.00 N ATOM 503 CA ALA A 54 -8.487 2.871 -11.199 1.00 0.00 C ATOM 504 C ALA A 54 -7.755 2.453 -12.493 1.00 0.00 C ATOM 505 O ALA A 54 -7.205 3.309 -13.214 1.00 0.00 O ATOM 506 CB ALA A 54 -7.633 2.595 -9.958 1.00 0.00 C ATOM 0 H ALA A 54 -9.877 1.642 -10.202 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.665 3.944 -11.273 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.674 3.104 -10.056 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.150 2.962 -9.071 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.466 1.522 -9.862 1.00 0.00 H new ATOM 512 N VAL A 55 -7.786 1.129 -12.788 1.00 0.00 N ATOM 513 CA VAL A 55 -7.222 0.561 -14.030 1.00 0.00 C ATOM 514 C VAL A 55 -7.925 1.169 -15.242 1.00 0.00 C ATOM 515 O VAL A 55 -7.262 1.639 -16.146 1.00 0.00 O ATOM 516 CB VAL A 55 -7.345 -1.013 -14.120 1.00 0.00 C ATOM 517 CG1 VAL A 55 -6.672 -1.582 -15.399 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.784 -1.703 -12.876 1.00 0.00 C ATOM 0 H VAL A 55 -8.202 0.431 -12.172 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.160 0.807 -14.019 1.00 0.00 H new ATOM 0 HB VAL A 55 -8.412 -1.229 -14.177 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.782 -2.666 -15.417 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -7.148 -1.155 -16.281 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.613 -1.325 -15.398 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.889 -2.783 -12.980 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.730 -1.450 -12.764 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.333 -1.369 -11.996 1.00 0.00 H new ATOM 528 N SER A 56 -9.277 1.172 -15.219 1.00 0.00 N ATOM 529 CA SER A 56 -10.103 1.666 -16.340 1.00 0.00 C ATOM 530 C SER A 56 -9.869 3.169 -16.614 1.00 0.00 C ATOM 531 O SER A 56 -9.874 3.607 -17.774 1.00 0.00 O ATOM 532 CB SER A 56 -11.598 1.399 -16.049 1.00 0.00 C ATOM 533 OG SER A 56 -12.433 1.769 -17.144 1.00 0.00 O ATOM 0 H SER A 56 -9.822 0.833 -14.426 1.00 0.00 H new ATOM 0 HA SER A 56 -9.804 1.124 -17.237 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.740 0.341 -15.827 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.899 1.955 -15.161 1.00 0.00 H new ATOM 0 HG SER A 56 -13.369 1.583 -16.919 1.00 0.00 H new ATOM 539 N LEU A 57 -9.640 3.932 -15.534 1.00 0.00 N ATOM 540 CA LEU A 57 -9.462 5.394 -15.592 1.00 0.00 C ATOM 541 C LEU A 57 -8.063 5.773 -16.112 1.00 0.00 C ATOM 542 O LEU A 57 -7.884 6.862 -16.669 1.00 0.00 O ATOM 543 CB LEU A 57 -9.732 6.005 -14.190 1.00 0.00 C ATOM 544 CG LEU A 57 -11.209 5.872 -13.674 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.348 6.282 -12.190 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.192 6.663 -14.574 1.00 0.00 C ATOM 0 H LEU A 57 -9.572 3.551 -14.590 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.181 5.807 -16.300 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.068 5.527 -13.469 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.467 7.062 -14.215 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.475 4.817 -13.736 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.387 6.173 -11.878 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.716 5.642 -11.575 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.040 7.320 -12.069 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.206 6.551 -14.191 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -11.918 7.718 -14.573 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.144 6.277 -15.592 1.00 0.00 H new ATOM 558 N LEU A 58 -7.073 4.886 -15.906 1.00 0.00 N ATOM 559 CA LEU A 58 -5.721 5.072 -16.471 1.00 0.00 C ATOM 560 C LEU A 58 -5.604 4.505 -17.893 1.00 0.00 C ATOM 561 O LEU A 58 -4.967 5.122 -18.742 1.00 0.00 O ATOM 562 CB LEU A 58 -4.650 4.457 -15.548 1.00 0.00 C ATOM 563 CG LEU A 58 -4.435 5.190 -14.185 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.353 4.494 -13.337 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.103 6.698 -14.390 1.00 0.00 C ATOM 0 H LEU A 58 -7.182 4.035 -15.354 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.547 6.146 -16.537 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -4.922 3.421 -15.345 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -3.701 4.438 -16.084 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.375 5.133 -13.637 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.228 5.029 -12.396 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.655 3.467 -13.133 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.409 4.493 -13.882 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.960 7.174 -13.420 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.191 6.793 -14.979 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.926 7.184 -14.915 1.00 0.00 H new ATOM 577 N THR A 59 -6.238 3.342 -18.158 1.00 0.00 N ATOM 578 CA THR A 59 -6.234 2.697 -19.498 1.00 0.00 C ATOM 579 C THR A 59 -7.203 3.417 -20.458 1.00 0.00 C ATOM 580 O THR A 59 -7.305 3.060 -21.633 1.00 0.00 O ATOM 581 CB THR A 59 -6.582 1.166 -19.415 1.00 0.00 C ATOM 582 OG1 THR A 59 -7.874 0.982 -18.810 1.00 0.00 O ATOM 583 CG2 THR A 59 -5.514 0.373 -18.626 1.00 0.00 C ATOM 0 H THR A 59 -6.765 2.823 -17.456 1.00 0.00 H new ATOM 0 HA THR A 59 -5.221 2.784 -19.892 1.00 0.00 H new ATOM 0 HB THR A 59 -6.598 0.779 -20.434 1.00 0.00 H new ATOM 0 HG1 THR A 59 -7.807 1.132 -17.844 1.00 0.00 H new ATOM 0 HG21 THR A 59 -5.793 -0.680 -18.593 1.00 0.00 H new ATOM 0 HG22 THR A 59 -4.547 0.476 -19.118 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.448 0.763 -17.610 1.00 0.00 H new ATOM 1203 N ASP A 101 -17.095 -61.596 -58.823 1.00 0.00 N ATOM 1204 CA ASP A 101 -18.508 -61.271 -58.567 1.00 0.00 C ATOM 1205 C ASP A 101 -18.728 -59.861 -57.966 1.00 0.00 C ATOM 1206 O ASP A 101 -19.305 -58.977 -58.629 1.00 0.00 O ATOM 1207 CB ASP A 101 -19.077 -62.365 -57.622 1.00 0.00 C ATOM 1208 CG ASP A 101 -20.537 -62.131 -57.201 1.00 0.00 C ATOM 1209 OD1 ASP A 101 -21.438 -62.335 -58.038 1.00 0.00 O ATOM 1210 OD2 ASP A 101 -20.784 -61.760 -56.031 1.00 0.00 O ATOM 0 HA ASP A 101 -19.032 -61.254 -59.522 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -19.003 -63.333 -58.118 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -18.456 -62.417 -56.728 1.00 0.00 H new ATOM 1215 N LEU A 102 -18.243 -59.639 -56.724 1.00 0.00 N ATOM 1216 CA LEU A 102 -18.519 -58.375 -55.992 1.00 0.00 C ATOM 1217 C LEU A 102 -17.666 -57.207 -56.515 1.00 0.00 C ATOM 1218 O LEU A 102 -18.145 -56.079 -56.533 1.00 0.00 O ATOM 1219 CB LEU A 102 -18.476 -58.527 -54.419 1.00 0.00 C ATOM 1220 CG LEU A 102 -17.134 -58.859 -53.640 1.00 0.00 C ATOM 1221 CD1 LEU A 102 -16.448 -60.127 -54.166 1.00 0.00 C ATOM 1222 CD2 LEU A 102 -16.157 -57.660 -53.585 1.00 0.00 C ATOM 0 H LEU A 102 -17.666 -60.306 -56.211 1.00 0.00 H new ATOM 0 HA LEU A 102 -19.556 -58.122 -56.212 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -18.858 -57.595 -54.003 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -19.191 -59.308 -54.160 1.00 0.00 H new ATOM 0 HG LEU A 102 -17.434 -59.062 -52.612 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -15.535 -60.309 -53.599 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -17.120 -60.978 -54.054 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -16.201 -59.997 -55.220 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -15.258 -57.948 -53.040 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -15.887 -57.364 -54.599 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -16.637 -56.823 -53.078 1.00 0.00 H new ATOM 1234 N GLN A 103 -16.418 -57.479 -56.972 1.00 0.00 N ATOM 1235 CA GLN A 103 -15.565 -56.438 -57.597 1.00 0.00 C ATOM 1236 C GLN A 103 -16.269 -55.861 -58.847 1.00 0.00 C ATOM 1237 O GLN A 103 -16.286 -54.638 -59.057 1.00 0.00 O ATOM 1238 CB GLN A 103 -14.157 -56.981 -57.992 1.00 0.00 C ATOM 1239 CG GLN A 103 -13.168 -57.235 -56.829 1.00 0.00 C ATOM 1240 CD GLN A 103 -13.464 -58.494 -56.025 1.00 0.00 C ATOM 1241 OE1 GLN A 103 -14.007 -59.463 -56.547 1.00 0.00 O ATOM 1242 NE2 GLN A 103 -13.089 -58.498 -54.763 1.00 0.00 N ATOM 0 H GLN A 103 -15.984 -58.401 -56.920 1.00 0.00 H new ATOM 0 HA GLN A 103 -15.417 -55.654 -56.855 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -14.291 -57.915 -58.537 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -13.699 -56.273 -58.682 1.00 0.00 H new ATOM 0 HG2 GLN A 103 -12.158 -57.304 -57.234 1.00 0.00 H new ATOM 0 HG3 GLN A 103 -13.184 -56.376 -56.158 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -12.640 -57.675 -54.362 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -13.247 -59.324 -54.187 1.00 0.00 H new ATOM 1251 N ALA A 104 -16.885 -56.771 -59.625 1.00 0.00 N ATOM 1252 CA ALA A 104 -17.624 -56.427 -60.842 1.00 0.00 C ATOM 1253 C ALA A 104 -18.864 -55.598 -60.494 1.00 0.00 C ATOM 1254 O ALA A 104 -19.099 -54.563 -61.106 1.00 0.00 O ATOM 1255 CB ALA A 104 -18.021 -57.698 -61.605 1.00 0.00 C ATOM 0 H ALA A 104 -16.880 -57.770 -59.420 1.00 0.00 H new ATOM 0 HA ALA A 104 -16.978 -55.829 -61.485 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -18.569 -57.425 -62.507 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -17.124 -58.253 -61.880 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -18.652 -58.321 -60.971 1.00 0.00 H new ATOM 1261 N ALA A 105 -19.610 -56.062 -59.468 1.00 0.00 N ATOM 1262 CA ALA A 105 -20.872 -55.440 -59.023 1.00 0.00 C ATOM 1263 C ALA A 105 -20.668 -53.995 -58.517 1.00 0.00 C ATOM 1264 O ALA A 105 -21.428 -53.095 -58.886 1.00 0.00 O ATOM 1265 CB ALA A 105 -21.524 -56.315 -57.934 1.00 0.00 C ATOM 0 H ALA A 105 -19.350 -56.884 -58.923 1.00 0.00 H new ATOM 0 HA ALA A 105 -21.536 -55.377 -59.885 1.00 0.00 H new ATOM 0 HB1 ALA A 105 -22.456 -55.854 -57.607 1.00 0.00 H new ATOM 0 HB2 ALA A 105 -21.732 -57.305 -58.339 1.00 0.00 H new ATOM 0 HB3 ALA A 105 -20.846 -56.405 -57.085 1.00 0.00 H new ATOM 1271 N ILE A 106 -19.612 -53.791 -57.702 1.00 0.00 N ATOM 1272 CA ILE A 106 -19.314 -52.488 -57.062 1.00 0.00 C ATOM 1273 C ILE A 106 -18.786 -51.478 -58.102 1.00 0.00 C ATOM 1274 O ILE A 106 -19.230 -50.325 -58.128 1.00 0.00 O ATOM 1275 CB ILE A 106 -18.272 -52.658 -55.882 1.00 0.00 C ATOM 1276 CG1 ILE A 106 -18.825 -53.631 -54.784 1.00 0.00 C ATOM 1277 CG2 ILE A 106 -17.863 -51.292 -55.256 1.00 0.00 C ATOM 1278 CD1 ILE A 106 -20.122 -53.201 -54.117 1.00 0.00 C ATOM 0 H ILE A 106 -18.941 -54.523 -57.468 1.00 0.00 H new ATOM 0 HA ILE A 106 -20.243 -52.102 -56.643 1.00 0.00 H new ATOM 0 HB ILE A 106 -17.371 -53.096 -56.312 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -18.978 -54.611 -55.236 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -18.063 -53.751 -54.013 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -17.147 -51.460 -54.451 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -17.408 -50.663 -56.021 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -18.747 -50.795 -54.857 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -20.414 -53.945 -53.376 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -19.977 -52.238 -53.627 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -20.906 -53.112 -54.869 1.00 0.00 H new ATOM 1290 N ALA A 107 -17.848 -51.934 -58.963 1.00 0.00 N ATOM 1291 CA ALA A 107 -17.238 -51.084 -60.018 1.00 0.00 C ATOM 1292 C ALA A 107 -18.258 -50.747 -61.125 1.00 0.00 C ATOM 1293 O ALA A 107 -18.171 -49.687 -61.769 1.00 0.00 O ATOM 1294 CB ALA A 107 -15.987 -51.765 -60.597 1.00 0.00 C ATOM 0 H ALA A 107 -17.494 -52.890 -58.949 1.00 0.00 H new ATOM 0 HA ALA A 107 -16.933 -50.142 -59.563 1.00 0.00 H new ATOM 0 HB1 ALA A 107 -15.551 -51.130 -61.369 1.00 0.00 H new ATOM 0 HB2 ALA A 107 -15.258 -51.923 -59.802 1.00 0.00 H new ATOM 0 HB3 ALA A 107 -16.264 -52.726 -61.031 1.00 0.00 H new ATOM 1300 N LEU A 108 -19.237 -51.652 -61.319 1.00 0.00 N ATOM 1301 CA LEU A 108 -20.347 -51.448 -62.261 1.00 0.00 C ATOM 1302 C LEU A 108 -21.291 -50.374 -61.710 1.00 0.00 C ATOM 1303 O LEU A 108 -21.669 -49.457 -62.430 1.00 0.00 O ATOM 1304 CB LEU A 108 -21.128 -52.767 -62.496 1.00 0.00 C ATOM 1305 CG LEU A 108 -22.233 -52.730 -63.597 1.00 0.00 C ATOM 1306 CD1 LEU A 108 -21.623 -52.577 -65.007 1.00 0.00 C ATOM 1307 CD2 LEU A 108 -23.150 -53.969 -63.505 1.00 0.00 C ATOM 0 H LEU A 108 -19.278 -52.544 -60.826 1.00 0.00 H new ATOM 0 HA LEU A 108 -19.936 -51.123 -63.217 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -20.412 -53.547 -62.756 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -21.592 -53.062 -61.555 1.00 0.00 H new ATOM 0 HG LEU A 108 -22.850 -51.850 -63.418 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -22.422 -52.555 -65.749 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -21.054 -51.649 -65.059 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -20.962 -53.419 -65.211 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -23.911 -53.917 -64.284 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -22.555 -54.873 -63.638 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -23.632 -53.993 -62.528 1.00 0.00 H new ATOM 1319 N SER A 109 -21.627 -50.493 -60.407 1.00 0.00 N ATOM 1320 CA SER A 109 -22.452 -49.497 -59.696 1.00 0.00 C ATOM 1321 C SER A 109 -21.794 -48.104 -59.747 1.00 0.00 C ATOM 1322 O SER A 109 -22.482 -47.091 -59.883 1.00 0.00 O ATOM 1323 CB SER A 109 -22.663 -49.937 -58.228 1.00 0.00 C ATOM 1324 OG SER A 109 -23.312 -51.198 -58.153 1.00 0.00 O ATOM 0 H SER A 109 -21.335 -51.277 -59.824 1.00 0.00 H new ATOM 0 HA SER A 109 -23.421 -49.434 -60.191 1.00 0.00 H new ATOM 0 HB2 SER A 109 -21.700 -49.991 -57.721 1.00 0.00 H new ATOM 0 HB3 SER A 109 -23.257 -49.188 -57.704 1.00 0.00 H new ATOM 0 HG SER A 109 -22.703 -51.899 -58.467 1.00 0.00 H new ATOM 1330 N LEU A 110 -20.447 -48.099 -59.678 1.00 0.00 N ATOM 1331 CA LEU A 110 -19.614 -46.884 -59.728 1.00 0.00 C ATOM 1332 C LEU A 110 -19.748 -46.206 -61.105 1.00 0.00 C ATOM 1333 O LEU A 110 -19.992 -44.996 -61.183 1.00 0.00 O ATOM 1334 CB LEU A 110 -18.128 -47.276 -59.401 1.00 0.00 C ATOM 1335 CG LEU A 110 -17.109 -46.130 -59.016 1.00 0.00 C ATOM 1336 CD1 LEU A 110 -15.849 -46.719 -58.331 1.00 0.00 C ATOM 1337 CD2 LEU A 110 -16.687 -45.259 -60.230 1.00 0.00 C ATOM 0 H LEU A 110 -19.900 -48.955 -59.584 1.00 0.00 H new ATOM 0 HA LEU A 110 -19.949 -46.161 -58.984 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -18.148 -47.991 -58.579 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -17.725 -47.799 -60.268 1.00 0.00 H new ATOM 0 HG LEU A 110 -17.636 -45.479 -58.318 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -15.163 -45.912 -58.075 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -16.142 -47.247 -57.424 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -15.356 -47.413 -59.012 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -15.987 -44.491 -59.901 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -16.208 -45.888 -60.980 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -17.569 -44.786 -60.662 1.00 0.00 H new