USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 470 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 26 THR OG1 : rot 118:sc= 0.59 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0.544 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 161:sc= -2.68! (180deg=-3.37!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.0233 (180deg=-0.433) USER MOD Single : A 22 ASN : amide:sc= -0.0226 X(o=-0.023,f=-0.023) USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= -0.0499 (180deg=-0.453) USER MOD Single : A 34 HIS : no HE2:sc= -0.0728 K(o=-0.073,f=-2.1!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -132:sc= -0.245 (180deg=-1.51) USER MOD Single : A 45 LYS NZ :NH3+ -163:sc= -0.0343 (180deg=-0.469) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.0107 (180deg=-0.35) USER MOD Single : A 54 ASN : amide:sc= -0.0291 K(o=-0.029,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 5 -12.823 -9.169 -11.863 1.00 0.00 N ATOM 2 CA ILE A 5 -12.015 -8.647 -13.002 1.00 0.00 C ATOM 3 C ILE A 5 -10.817 -7.870 -12.423 1.00 0.00 C ATOM 4 O ILE A 5 -10.372 -6.870 -12.980 1.00 0.00 O ATOM 5 CB ILE A 5 -12.925 -7.677 -13.913 1.00 0.00 C ATOM 6 CG1 ILE A 5 -14.224 -8.486 -14.419 1.00 0.00 C ATOM 7 CG2 ILE A 5 -12.089 -7.102 -15.179 1.00 0.00 C ATOM 8 CD1 ILE A 5 -15.337 -7.503 -14.906 1.00 0.00 C ATOM 0 HA ILE A 5 -11.658 -9.467 -13.625 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.237 -6.824 -13.310 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.946 -9.158 -15.231 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.609 -9.106 -13.610 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.731 -6.452 -15.773 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.230 -6.535 -14.820 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.744 -7.933 -15.795 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -16.203 -8.072 -15.243 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.629 -6.849 -14.085 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.955 -6.901 -15.731 1.00 0.00 H new ATOM 20 N MET A 6 -10.294 -8.357 -11.263 1.00 0.00 N ATOM 21 CA MET A 6 -9.148 -7.700 -10.565 1.00 0.00 C ATOM 22 C MET A 6 -9.395 -6.177 -10.438 1.00 0.00 C ATOM 23 O MET A 6 -8.459 -5.394 -10.290 1.00 0.00 O ATOM 24 CB MET A 6 -7.832 -7.964 -11.412 1.00 0.00 C ATOM 25 CG MET A 6 -7.499 -9.492 -11.424 1.00 0.00 C ATOM 26 SD MET A 6 -5.987 -9.798 -12.391 1.00 0.00 S ATOM 27 CE MET A 6 -6.042 -11.611 -12.359 1.00 0.00 C ATOM 0 H MET A 6 -10.642 -9.193 -10.794 1.00 0.00 H new ATOM 0 HA MET A 6 -9.042 -8.112 -9.562 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.969 -7.606 -12.432 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.998 -7.405 -10.987 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.366 -9.851 -10.403 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.332 -10.050 -11.852 1.00 0.00 H new ATOM 0 HE1 MET A 6 -5.188 -12.011 -12.906 1.00 0.00 H new ATOM 0 HE2 MET A 6 -6.006 -11.958 -11.326 1.00 0.00 H new ATOM 0 HE3 MET A 6 -6.965 -11.955 -12.826 1.00 0.00 H new ATOM 37 N GLN A 7 -10.682 -5.769 -10.551 1.00 0.00 N ATOM 38 CA GLN A 7 -11.056 -4.348 -10.511 1.00 0.00 C ATOM 39 C GLN A 7 -10.630 -3.733 -9.170 1.00 0.00 C ATOM 40 O GLN A 7 -10.098 -2.620 -9.128 1.00 0.00 O ATOM 41 CB GLN A 7 -12.616 -4.208 -10.717 1.00 0.00 C ATOM 42 CG GLN A 7 -13.044 -2.681 -10.801 1.00 0.00 C ATOM 43 CD GLN A 7 -14.562 -2.521 -10.982 1.00 0.00 C ATOM 44 OE1 GLN A 7 -15.269 -3.468 -11.352 1.00 0.00 O ATOM 45 NE2 GLN A 7 -15.095 -1.360 -10.740 1.00 0.00 N ATOM 0 H GLN A 7 -11.470 -6.406 -10.670 1.00 0.00 H new ATOM 0 HA GLN A 7 -10.546 -3.813 -11.312 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -12.914 -4.724 -11.630 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -13.140 -4.692 -9.893 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -12.730 -2.165 -9.893 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -12.527 -2.204 -11.634 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -14.508 -0.583 -10.435 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -16.100 -1.226 -10.855 1.00 0.00 H new ATOM 54 N ALA A 8 -10.877 -4.486 -8.080 1.00 0.00 N ATOM 55 CA ALA A 8 -10.525 -4.041 -6.721 1.00 0.00 C ATOM 56 C ALA A 8 -8.997 -3.837 -6.610 1.00 0.00 C ATOM 57 O ALA A 8 -8.531 -2.840 -6.043 1.00 0.00 O ATOM 58 CB ALA A 8 -11.016 -5.110 -5.681 1.00 0.00 C ATOM 0 H ALA A 8 -11.319 -5.405 -8.116 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.013 -3.090 -6.510 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.757 -4.784 -4.674 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.097 -5.223 -5.759 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.535 -6.066 -5.887 1.00 0.00 H new ATOM 64 N LYS A 9 -8.224 -4.807 -7.150 1.00 0.00 N ATOM 65 CA LYS A 9 -6.740 -4.746 -7.111 1.00 0.00 C ATOM 66 C LYS A 9 -6.211 -3.573 -7.942 1.00 0.00 C ATOM 67 O LYS A 9 -5.293 -2.868 -7.528 1.00 0.00 O ATOM 68 CB LYS A 9 -6.154 -6.094 -7.646 1.00 0.00 C ATOM 69 CG LYS A 9 -6.524 -7.281 -6.671 1.00 0.00 C ATOM 70 CD LYS A 9 -5.945 -8.650 -7.211 1.00 0.00 C ATOM 71 CE LYS A 9 -6.298 -9.826 -6.237 1.00 0.00 C ATOM 72 NZ LYS A 9 -5.735 -11.073 -6.794 1.00 0.00 N ATOM 0 H LYS A 9 -8.597 -5.635 -7.614 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.424 -4.591 -6.079 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.546 -6.298 -8.643 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.071 -6.016 -7.739 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.126 -7.079 -5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.607 -7.352 -6.572 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.352 -8.857 -8.201 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.863 -8.575 -7.320 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.888 -9.634 -5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.379 -9.914 -6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.958 -11.868 -6.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.147 -11.251 -7.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.703 -10.979 -6.881 1.00 0.00 H new ATOM 86 N GLU A 10 -6.805 -3.372 -9.120 1.00 0.00 N ATOM 87 CA GLU A 10 -6.396 -2.266 -10.017 1.00 0.00 C ATOM 88 C GLU A 10 -6.704 -0.915 -9.354 1.00 0.00 C ATOM 89 O GLU A 10 -5.904 0.020 -9.426 1.00 0.00 O ATOM 90 CB GLU A 10 -7.165 -2.393 -11.386 1.00 0.00 C ATOM 91 CG GLU A 10 -6.634 -3.638 -12.229 1.00 0.00 C ATOM 92 CD GLU A 10 -7.463 -3.850 -13.525 1.00 0.00 C ATOM 93 OE1 GLU A 10 -8.353 -3.048 -13.798 1.00 0.00 O ATOM 94 OE2 GLU A 10 -7.188 -4.811 -14.214 1.00 0.00 O ATOM 0 H GLU A 10 -7.564 -3.949 -9.481 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.324 -2.324 -10.204 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.233 -2.506 -11.198 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.038 -1.478 -11.964 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.587 -3.482 -12.488 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.680 -4.538 -11.616 1.00 0.00 H new ATOM 101 N ASP A 11 -7.883 -0.838 -8.689 1.00 0.00 N ATOM 102 CA ASP A 11 -8.320 0.400 -7.990 1.00 0.00 C ATOM 103 C ASP A 11 -7.339 0.722 -6.851 1.00 0.00 C ATOM 104 O ASP A 11 -6.959 1.885 -6.646 1.00 0.00 O ATOM 105 CB ASP A 11 -9.775 0.216 -7.418 1.00 0.00 C ATOM 106 CG ASP A 11 -10.833 0.140 -8.552 1.00 0.00 C ATOM 107 OD1 ASP A 11 -10.481 0.343 -9.708 1.00 0.00 O ATOM 108 OD2 ASP A 11 -11.975 -0.141 -8.238 1.00 0.00 O ATOM 0 H ASP A 11 -8.545 -1.611 -8.621 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.329 1.227 -8.699 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.818 -0.693 -6.819 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -10.013 1.047 -6.754 1.00 0.00 H new ATOM 113 N PHE A 12 -6.914 -0.335 -6.127 1.00 0.00 N ATOM 114 CA PHE A 12 -5.954 -0.181 -5.021 1.00 0.00 C ATOM 115 C PHE A 12 -4.597 0.361 -5.554 1.00 0.00 C ATOM 116 O PHE A 12 -4.046 1.315 -5.010 1.00 0.00 O ATOM 117 CB PHE A 12 -5.745 -1.566 -4.314 1.00 0.00 C ATOM 118 CG PHE A 12 -4.684 -1.397 -3.173 1.00 0.00 C ATOM 119 CD1 PHE A 12 -5.051 -0.738 -1.973 1.00 0.00 C ATOM 120 CD2 PHE A 12 -3.340 -1.836 -3.342 1.00 0.00 C ATOM 121 CE1 PHE A 12 -4.101 -0.532 -0.961 1.00 0.00 C ATOM 122 CE2 PHE A 12 -2.398 -1.621 -2.323 1.00 0.00 C ATOM 123 CZ PHE A 12 -2.777 -0.969 -1.133 1.00 0.00 C ATOM 0 H PHE A 12 -7.219 -1.295 -6.289 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.350 0.535 -4.301 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.688 -1.925 -3.902 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.408 -2.311 -5.035 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.065 -0.393 -1.837 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.045 -2.334 -4.254 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.389 -0.035 -0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.380 -1.957 -2.452 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.049 -0.805 -0.352 1.00 0.00 H new ATOM 133 N LYS A 13 -4.071 -0.271 -6.621 1.00 0.00 N ATOM 134 CA LYS A 13 -2.777 0.133 -7.239 1.00 0.00 C ATOM 135 C LYS A 13 -2.866 1.530 -7.784 1.00 0.00 C ATOM 136 O LYS A 13 -1.936 2.346 -7.638 1.00 0.00 O ATOM 137 CB LYS A 13 -2.453 -0.878 -8.405 1.00 0.00 C ATOM 138 CG LYS A 13 -2.121 -2.322 -7.841 1.00 0.00 C ATOM 139 CD LYS A 13 -0.673 -2.377 -7.168 1.00 0.00 C ATOM 140 CE LYS A 13 -0.372 -3.822 -6.637 1.00 0.00 C ATOM 141 NZ LYS A 13 -1.380 -4.151 -5.591 1.00 0.00 N ATOM 0 H LYS A 13 -4.517 -1.066 -7.079 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.988 0.114 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.303 -0.937 -9.084 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.607 -0.509 -8.985 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.874 -2.608 -7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.173 -3.050 -8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.084 -2.085 -7.895 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.619 -1.662 -6.347 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.420 -4.544 -7.452 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.635 -3.873 -6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.414 -5.181 -5.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.115 -3.691 -4.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.316 -3.810 -5.891 1.00 0.00 H new ATOM 155 N LYS A 14 -4.001 1.796 -8.431 1.00 0.00 N ATOM 156 CA LYS A 14 -4.254 3.090 -9.028 1.00 0.00 C ATOM 157 C LYS A 14 -4.228 4.169 -7.934 1.00 0.00 C ATOM 158 O LYS A 14 -3.707 5.273 -8.138 1.00 0.00 O ATOM 159 CB LYS A 14 -5.636 3.105 -9.761 1.00 0.00 C ATOM 160 CG LYS A 14 -5.834 4.497 -10.514 1.00 0.00 C ATOM 161 CD LYS A 14 -7.179 4.518 -11.320 1.00 0.00 C ATOM 162 CE LYS A 14 -7.347 5.888 -12.066 1.00 0.00 C ATOM 163 NZ LYS A 14 -8.605 5.847 -12.823 1.00 0.00 N ATOM 0 H LYS A 14 -4.758 1.123 -8.551 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.477 3.295 -9.765 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.687 2.284 -10.476 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.441 2.952 -9.042 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.829 5.310 -9.788 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.998 4.669 -11.192 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.192 3.700 -12.040 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.019 4.360 -10.643 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.360 6.711 -11.351 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.505 6.061 -12.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.737 6.747 -13.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.571 5.068 -13.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.399 5.697 -12.169 1.00 0.00 H new ATOM 177 N MET A 15 -4.822 3.846 -6.779 1.00 0.00 N ATOM 178 CA MET A 15 -4.861 4.789 -5.664 1.00 0.00 C ATOM 179 C MET A 15 -3.431 5.032 -5.106 1.00 0.00 C ATOM 180 O MET A 15 -3.096 6.133 -4.732 1.00 0.00 O ATOM 181 CB MET A 15 -5.810 4.247 -4.524 1.00 0.00 C ATOM 182 CG MET A 15 -5.923 5.292 -3.331 1.00 0.00 C ATOM 183 SD MET A 15 -7.103 4.686 -2.079 1.00 0.00 S ATOM 184 CE MET A 15 -5.984 3.700 -1.037 1.00 0.00 C ATOM 0 H MET A 15 -5.275 2.951 -6.597 1.00 0.00 H new ATOM 0 HA MET A 15 -5.256 5.738 -6.026 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.800 4.049 -4.934 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.426 3.299 -4.147 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.944 5.444 -2.876 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.251 6.259 -3.713 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.548 3.255 -0.217 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.531 2.910 -1.636 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.202 4.343 -0.633 1.00 0.00 H new ATOM 194 N MET A 16 -2.646 3.966 -4.982 1.00 0.00 N ATOM 195 CA MET A 16 -1.272 4.053 -4.390 1.00 0.00 C ATOM 196 C MET A 16 -0.281 4.879 -5.237 1.00 0.00 C ATOM 197 O MET A 16 0.517 5.655 -4.686 1.00 0.00 O ATOM 198 CB MET A 16 -0.718 2.581 -4.249 1.00 0.00 C ATOM 199 CG MET A 16 -1.409 1.809 -3.065 1.00 0.00 C ATOM 200 SD MET A 16 -0.895 2.508 -1.443 1.00 0.00 S ATOM 201 CE MET A 16 0.550 1.456 -1.114 1.00 0.00 C ATOM 0 H MET A 16 -2.916 3.027 -5.275 1.00 0.00 H new ATOM 0 HA MET A 16 -1.357 4.564 -3.431 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.882 2.040 -5.181 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.359 2.612 -4.084 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.492 1.872 -3.167 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.146 0.752 -3.111 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.996 1.739 -0.161 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.239 0.412 -1.074 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.283 1.585 -1.910 1.00 0.00 H new ATOM 211 N GLU A 17 -0.307 4.680 -6.560 1.00 0.00 N ATOM 212 CA GLU A 17 0.631 5.382 -7.483 1.00 0.00 C ATOM 213 C GLU A 17 0.330 6.890 -7.560 1.00 0.00 C ATOM 214 O GLU A 17 1.245 7.728 -7.587 1.00 0.00 O ATOM 215 CB GLU A 17 0.539 4.699 -8.923 1.00 0.00 C ATOM 216 CG GLU A 17 -0.875 4.932 -9.591 1.00 0.00 C ATOM 217 CD GLU A 17 -1.025 4.123 -10.905 1.00 0.00 C ATOM 218 OE1 GLU A 17 -1.045 2.909 -10.824 1.00 0.00 O ATOM 219 OE2 GLU A 17 -1.148 4.741 -11.959 1.00 0.00 O ATOM 0 H GLU A 17 -0.957 4.046 -7.025 1.00 0.00 H new ATOM 0 HA GLU A 17 1.647 5.289 -7.099 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.318 5.105 -9.569 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.726 3.629 -8.831 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.660 4.642 -8.893 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.009 5.993 -9.799 1.00 0.00 H new ATOM 226 N GLU A 18 -0.982 7.212 -7.635 1.00 0.00 N ATOM 227 CA GLU A 18 -1.466 8.620 -7.753 1.00 0.00 C ATOM 228 C GLU A 18 -1.426 9.326 -6.390 1.00 0.00 C ATOM 229 O GLU A 18 -1.497 10.551 -6.327 1.00 0.00 O ATOM 230 CB GLU A 18 -2.954 8.615 -8.336 1.00 0.00 C ATOM 231 CG GLU A 18 -4.021 8.106 -7.265 1.00 0.00 C ATOM 232 CD GLU A 18 -4.533 9.259 -6.344 1.00 0.00 C ATOM 233 OE1 GLU A 18 -5.313 10.068 -6.821 1.00 0.00 O ATOM 234 OE2 GLU A 18 -4.127 9.307 -5.188 1.00 0.00 O ATOM 0 H GLU A 18 -1.731 6.519 -7.616 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.811 9.168 -8.431 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.219 9.622 -8.659 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.994 7.976 -9.218 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.867 7.656 -7.784 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.572 7.326 -6.651 1.00 0.00 H new ATOM 241 N ALA A 19 -1.331 8.522 -5.295 1.00 0.00 N ATOM 242 CA ALA A 19 -1.298 9.055 -3.903 1.00 0.00 C ATOM 243 C ALA A 19 0.130 9.302 -3.479 1.00 0.00 C ATOM 244 O ALA A 19 0.386 9.495 -2.290 1.00 0.00 O ATOM 245 CB ALA A 19 -1.972 8.031 -2.912 1.00 0.00 C ATOM 0 H ALA A 19 -1.276 7.505 -5.349 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.850 9.994 -3.876 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.942 8.432 -1.899 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.009 7.868 -3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.432 7.085 -2.944 1.00 0.00 H new ATOM 251 N LYS A 20 1.081 9.181 -4.459 1.00 0.00 N ATOM 252 CA LYS A 20 2.529 9.268 -4.176 1.00 0.00 C ATOM 253 C LYS A 20 2.752 10.041 -2.868 1.00 0.00 C ATOM 254 O LYS A 20 2.334 11.196 -2.755 1.00 0.00 O ATOM 255 CB LYS A 20 3.260 10.009 -5.357 1.00 0.00 C ATOM 256 CG LYS A 20 4.851 9.857 -5.251 1.00 0.00 C ATOM 257 CD LYS A 20 5.350 8.462 -5.871 1.00 0.00 C ATOM 258 CE LYS A 20 6.885 8.272 -5.623 1.00 0.00 C ATOM 259 NZ LYS A 20 7.596 9.411 -6.244 1.00 0.00 N ATOM 0 H LYS A 20 0.859 9.024 -5.442 1.00 0.00 H new ATOM 0 HA LYS A 20 2.936 8.262 -4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.918 9.604 -6.309 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.993 11.066 -5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.332 10.683 -5.775 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.155 9.922 -4.206 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.798 7.638 -5.420 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.142 8.437 -6.941 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.095 8.229 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.226 7.330 -6.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.609 9.189 -6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.209 9.586 -7.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.471 10.260 -5.657 1.00 0.00 H new ATOM 273 N PHE A 21 3.352 9.361 -1.879 1.00 0.00 N ATOM 274 CA PHE A 21 3.571 9.925 -0.539 1.00 0.00 C ATOM 275 C PHE A 21 4.971 9.615 -0.083 1.00 0.00 C ATOM 276 O PHE A 21 5.707 8.875 -0.765 1.00 0.00 O ATOM 277 CB PHE A 21 2.498 9.323 0.439 1.00 0.00 C ATOM 278 CG PHE A 21 2.622 7.746 0.464 1.00 0.00 C ATOM 279 CD1 PHE A 21 1.990 6.956 -0.537 1.00 0.00 C ATOM 280 CD2 PHE A 21 3.384 7.096 1.468 1.00 0.00 C ATOM 281 CE1 PHE A 21 2.123 5.553 -0.529 1.00 0.00 C ATOM 282 CE2 PHE A 21 3.508 5.687 1.473 1.00 0.00 C ATOM 283 CZ PHE A 21 2.879 4.919 0.470 1.00 0.00 C ATOM 0 H PHE A 21 3.698 8.407 -1.985 1.00 0.00 H new ATOM 0 HA PHE A 21 3.461 11.009 -0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.641 9.724 1.442 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.497 9.613 0.119 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.405 7.435 -1.308 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.873 7.680 2.234 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.641 4.963 -1.295 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.084 5.199 2.245 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.979 3.844 0.471 1.00 0.00 H new ATOM 293 N ASN A 22 5.350 10.194 1.073 1.00 0.00 N ATOM 294 CA ASN A 22 6.691 10.003 1.644 1.00 0.00 C ATOM 295 C ASN A 22 7.089 8.470 1.615 1.00 0.00 C ATOM 296 O ASN A 22 6.354 7.642 2.163 1.00 0.00 O ATOM 297 CB ASN A 22 6.723 10.561 3.099 1.00 0.00 C ATOM 298 CG ASN A 22 6.480 12.080 3.072 1.00 0.00 C ATOM 299 OD1 ASN A 22 5.484 12.579 3.597 1.00 0.00 O ATOM 300 ND2 ASN A 22 7.352 12.835 2.464 1.00 0.00 N ATOM 0 H ASN A 22 4.743 10.798 1.628 1.00 0.00 H new ATOM 0 HA ASN A 22 7.420 10.549 1.045 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.961 10.071 3.705 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.686 10.344 3.562 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.211 13.844 2.421 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.175 12.416 2.031 1.00 0.00 H new ATOM 307 N PRO A 23 8.208 8.080 0.951 1.00 0.00 N ATOM 308 CA PRO A 23 8.618 6.622 0.834 1.00 0.00 C ATOM 309 C PRO A 23 9.078 6.031 2.178 1.00 0.00 C ATOM 310 O PRO A 23 9.178 4.806 2.314 1.00 0.00 O ATOM 311 CB PRO A 23 9.770 6.656 -0.235 1.00 0.00 C ATOM 312 CG PRO A 23 10.378 8.042 -0.110 1.00 0.00 C ATOM 313 CD PRO A 23 9.208 8.978 0.264 1.00 0.00 C ATOM 0 HA PRO A 23 7.792 5.974 0.541 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.511 5.881 -0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.382 6.484 -1.239 1.00 0.00 H new ATOM 0 HG2 PRO A 23 11.155 8.061 0.654 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.844 8.351 -1.046 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.538 9.781 0.923 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.777 9.448 -0.620 1.00 0.00 H new ATOM 321 N ARG A 24 9.390 6.923 3.151 1.00 0.00 N ATOM 322 CA ARG A 24 9.883 6.506 4.495 1.00 0.00 C ATOM 323 C ARG A 24 8.726 6.315 5.471 1.00 0.00 C ATOM 324 O ARG A 24 8.943 5.880 6.611 1.00 0.00 O ATOM 325 CB ARG A 24 10.886 7.578 5.040 1.00 0.00 C ATOM 326 CG ARG A 24 12.181 7.658 4.127 1.00 0.00 C ATOM 327 CD ARG A 24 13.162 8.758 4.662 1.00 0.00 C ATOM 328 NE ARG A 24 12.513 10.087 4.526 1.00 0.00 N ATOM 329 CZ ARG A 24 12.474 10.775 3.351 1.00 0.00 C ATOM 330 NH1 ARG A 24 12.991 10.267 2.258 1.00 0.00 N ATOM 331 NH2 ARG A 24 11.887 11.943 3.305 1.00 0.00 N ATOM 0 H ARG A 24 9.311 7.933 3.034 1.00 0.00 H new ATOM 0 HA ARG A 24 10.395 5.549 4.396 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.399 8.553 5.074 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.172 7.328 6.062 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.683 6.691 4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.896 7.885 3.100 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.412 8.565 5.705 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.096 8.735 4.101 1.00 0.00 H new ATOM 0 HE ARG A 24 12.077 10.503 5.349 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.429 9.346 2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.955 10.793 1.385 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.462 12.334 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.854 12.463 2.428 1.00 0.00 H new ATOM 345 N ALA A 25 7.492 6.604 5.013 1.00 0.00 N ATOM 346 CA ALA A 25 6.296 6.409 5.840 1.00 0.00 C ATOM 347 C ALA A 25 6.043 4.898 5.949 1.00 0.00 C ATOM 348 O ALA A 25 6.436 4.131 5.056 1.00 0.00 O ATOM 349 CB ALA A 25 5.074 7.128 5.210 1.00 0.00 C ATOM 0 H ALA A 25 7.303 6.971 4.080 1.00 0.00 H new ATOM 0 HA ALA A 25 6.447 6.836 6.831 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.197 6.972 5.838 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.280 8.196 5.133 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.886 6.722 4.216 1.00 0.00 H new ATOM 355 N THR A 26 5.415 4.499 7.049 1.00 0.00 N ATOM 356 CA THR A 26 5.092 3.099 7.329 1.00 0.00 C ATOM 357 C THR A 26 3.647 2.845 6.941 1.00 0.00 C ATOM 358 O THR A 26 2.877 3.786 6.689 1.00 0.00 O ATOM 359 CB THR A 26 5.318 2.803 8.861 1.00 0.00 C ATOM 360 OG1 THR A 26 4.398 3.572 9.630 1.00 0.00 O ATOM 361 CG2 THR A 26 6.780 3.187 9.297 1.00 0.00 C ATOM 0 H THR A 26 5.112 5.142 7.780 1.00 0.00 H new ATOM 0 HA THR A 26 5.739 2.438 6.752 1.00 0.00 H new ATOM 0 HB THR A 26 5.164 1.737 9.031 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.808 2.971 10.131 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.911 2.974 10.358 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.497 2.605 8.718 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.946 4.249 9.117 1.00 0.00 H new ATOM 369 N PHE A 27 3.276 1.569 6.924 1.00 0.00 N ATOM 370 CA PHE A 27 1.912 1.139 6.604 1.00 0.00 C ATOM 371 C PHE A 27 0.890 1.736 7.610 1.00 0.00 C ATOM 372 O PHE A 27 -0.191 2.183 7.211 1.00 0.00 O ATOM 373 CB PHE A 27 1.843 -0.424 6.639 1.00 0.00 C ATOM 374 CG PHE A 27 0.350 -0.873 6.472 1.00 0.00 C ATOM 375 CD1 PHE A 27 -0.292 -0.727 5.216 1.00 0.00 C ATOM 376 CD2 PHE A 27 -0.395 -1.371 7.582 1.00 0.00 C ATOM 377 CE1 PHE A 27 -1.638 -1.079 5.065 1.00 0.00 C ATOM 378 CE2 PHE A 27 -1.744 -1.716 7.421 1.00 0.00 C ATOM 379 CZ PHE A 27 -2.365 -1.575 6.165 1.00 0.00 C ATOM 0 H PHE A 27 3.912 0.799 7.132 1.00 0.00 H new ATOM 0 HA PHE A 27 1.656 1.499 5.608 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.454 -0.846 5.841 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.245 -0.798 7.581 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.261 -0.342 4.372 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.080 -1.482 8.546 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.120 -0.970 4.105 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.308 -2.091 8.262 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.403 -1.848 6.045 1.00 0.00 H new ATOM 389 N SER A 28 1.231 1.692 8.911 1.00 0.00 N ATOM 390 CA SER A 28 0.333 2.198 9.984 1.00 0.00 C ATOM 391 C SER A 28 -0.004 3.689 9.747 1.00 0.00 C ATOM 392 O SER A 28 -1.151 4.105 9.932 1.00 0.00 O ATOM 393 CB SER A 28 1.044 2.037 11.361 1.00 0.00 C ATOM 394 OG SER A 28 2.262 2.783 11.342 1.00 0.00 O ATOM 0 H SER A 28 2.116 1.315 9.251 1.00 0.00 H new ATOM 0 HA SER A 28 -0.594 1.625 9.974 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.397 2.392 12.163 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.249 0.985 11.559 1.00 0.00 H new ATOM 0 HG SER A 28 2.716 2.689 12.205 1.00 0.00 H new ATOM 400 N GLU A 29 0.998 4.474 9.311 1.00 0.00 N ATOM 401 CA GLU A 29 0.803 5.918 9.021 1.00 0.00 C ATOM 402 C GLU A 29 -0.041 6.117 7.752 1.00 0.00 C ATOM 403 O GLU A 29 -0.958 6.960 7.713 1.00 0.00 O ATOM 404 CB GLU A 29 2.211 6.601 8.831 1.00 0.00 C ATOM 405 CG GLU A 29 3.024 6.596 10.191 1.00 0.00 C ATOM 406 CD GLU A 29 4.440 7.213 10.017 1.00 0.00 C ATOM 407 OE1 GLU A 29 4.763 7.662 8.917 1.00 0.00 O ATOM 408 OE2 GLU A 29 5.169 7.222 10.985 1.00 0.00 O ATOM 0 H GLU A 29 1.949 4.141 9.150 1.00 0.00 H new ATOM 0 HA GLU A 29 0.274 6.374 9.858 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.776 6.074 8.062 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.080 7.626 8.484 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.473 7.157 10.946 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.115 5.573 10.557 1.00 0.00 H new ATOM 415 N PHE A 30 0.279 5.334 6.708 1.00 0.00 N ATOM 416 CA PHE A 30 -0.440 5.411 5.426 1.00 0.00 C ATOM 417 C PHE A 30 -1.922 4.979 5.595 1.00 0.00 C ATOM 418 O PHE A 30 -2.844 5.637 5.084 1.00 0.00 O ATOM 419 CB PHE A 30 0.274 4.488 4.387 1.00 0.00 C ATOM 420 CG PHE A 30 -0.474 4.611 3.010 1.00 0.00 C ATOM 421 CD1 PHE A 30 -0.249 5.750 2.193 1.00 0.00 C ATOM 422 CD2 PHE A 30 -1.429 3.633 2.601 1.00 0.00 C ATOM 423 CE1 PHE A 30 -0.950 5.904 0.986 1.00 0.00 C ATOM 424 CE2 PHE A 30 -2.133 3.802 1.391 1.00 0.00 C ATOM 425 CZ PHE A 30 -1.892 4.936 0.584 1.00 0.00 C ATOM 0 H PHE A 30 1.029 4.643 6.727 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.430 6.442 5.074 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.319 4.779 4.277 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.266 3.454 4.731 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.464 6.501 2.501 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.612 2.765 3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.767 6.767 0.364 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.857 3.063 1.081 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.431 5.062 -0.343 1.00 0.00 H new ATOM 435 N ALA A 31 -2.121 3.846 6.310 1.00 0.00 N ATOM 436 CA ALA A 31 -3.467 3.277 6.559 1.00 0.00 C ATOM 437 C ALA A 31 -4.294 4.228 7.430 1.00 0.00 C ATOM 438 O ALA A 31 -5.486 4.375 7.215 1.00 0.00 O ATOM 439 CB ALA A 31 -3.328 1.888 7.263 1.00 0.00 C ATOM 0 H ALA A 31 -1.362 3.306 6.726 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.979 3.147 5.606 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.319 1.472 7.445 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.762 1.211 6.623 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.806 2.012 8.212 1.00 0.00 H new ATOM 445 N ALA A 32 -3.633 4.866 8.419 1.00 0.00 N ATOM 446 CA ALA A 32 -4.304 5.815 9.345 1.00 0.00 C ATOM 447 C ALA A 32 -4.918 6.980 8.559 1.00 0.00 C ATOM 448 O ALA A 32 -6.030 7.446 8.869 1.00 0.00 O ATOM 449 CB ALA A 32 -3.264 6.380 10.378 1.00 0.00 C ATOM 0 H ALA A 32 -2.637 4.744 8.600 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.094 5.283 9.875 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.763 7.075 11.054 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.839 5.557 10.953 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.468 6.900 9.845 1.00 0.00 H new ATOM 455 N LYS A 33 -4.194 7.439 7.536 1.00 0.00 N ATOM 456 CA LYS A 33 -4.672 8.543 6.688 1.00 0.00 C ATOM 457 C LYS A 33 -5.848 8.099 5.772 1.00 0.00 C ATOM 458 O LYS A 33 -6.809 8.856 5.583 1.00 0.00 O ATOM 459 CB LYS A 33 -3.474 9.095 5.819 1.00 0.00 C ATOM 460 CG LYS A 33 -3.925 10.391 5.009 1.00 0.00 C ATOM 461 CD LYS A 33 -2.722 11.018 4.197 1.00 0.00 C ATOM 462 CE LYS A 33 -3.204 12.313 3.438 1.00 0.00 C ATOM 463 NZ LYS A 33 -4.306 11.939 2.503 1.00 0.00 N ATOM 0 H LYS A 33 -3.281 7.069 7.273 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.049 9.334 7.337 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.630 9.338 6.465 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.134 8.325 5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.731 10.130 4.323 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.323 11.133 5.701 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.905 11.266 4.874 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.335 10.290 3.483 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.551 13.061 4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.376 12.758 2.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.449 12.703 1.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.055 11.062 2.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.183 11.791 3.042 1.00 0.00 H new ATOM 477 N HIS A 34 -5.715 6.894 5.167 1.00 0.00 N ATOM 478 CA HIS A 34 -6.732 6.355 4.220 1.00 0.00 C ATOM 479 C HIS A 34 -7.714 5.451 4.967 1.00 0.00 C ATOM 480 O HIS A 34 -8.543 4.806 4.352 1.00 0.00 O ATOM 481 CB HIS A 34 -6.007 5.566 3.072 1.00 0.00 C ATOM 482 CG HIS A 34 -5.178 6.533 2.239 1.00 0.00 C ATOM 483 ND1 HIS A 34 -3.909 6.935 2.628 1.00 0.00 N ATOM 484 CD2 HIS A 34 -5.436 7.195 1.063 1.00 0.00 C ATOM 485 CE1 HIS A 34 -3.457 7.800 1.706 1.00 0.00 C ATOM 486 NE2 HIS A 34 -4.350 7.992 0.730 1.00 0.00 N ATOM 0 H HIS A 34 -4.917 6.275 5.315 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.296 7.177 3.779 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -5.367 4.792 3.496 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -6.741 5.063 2.442 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -3.410 6.629 3.463 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.345 7.108 0.486 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.491 8.281 1.748 1.00 0.00 H new ATOM 494 N ALA A 35 -7.580 5.378 6.306 1.00 0.00 N ATOM 495 CA ALA A 35 -8.439 4.495 7.145 1.00 0.00 C ATOM 496 C ALA A 35 -9.929 4.744 6.846 1.00 0.00 C ATOM 497 O ALA A 35 -10.722 3.809 6.802 1.00 0.00 O ATOM 498 CB ALA A 35 -8.163 4.769 8.678 1.00 0.00 C ATOM 0 H ALA A 35 -6.891 5.914 6.835 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.197 3.459 6.908 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.795 4.119 9.283 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.115 4.566 8.901 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.388 5.811 8.908 1.00 0.00 H new ATOM 504 N LYS A 36 -10.288 6.020 6.648 1.00 0.00 N ATOM 505 CA LYS A 36 -11.688 6.423 6.364 1.00 0.00 C ATOM 506 C LYS A 36 -12.069 6.143 4.912 1.00 0.00 C ATOM 507 O LYS A 36 -13.194 6.453 4.500 1.00 0.00 O ATOM 508 CB LYS A 36 -11.839 7.950 6.706 1.00 0.00 C ATOM 509 CG LYS A 36 -10.910 8.848 5.739 1.00 0.00 C ATOM 510 CD LYS A 36 -11.045 10.397 6.071 1.00 0.00 C ATOM 511 CE LYS A 36 -10.274 10.785 7.380 1.00 0.00 C ATOM 512 NZ LYS A 36 -10.419 12.242 7.591 1.00 0.00 N ATOM 0 H LYS A 36 -9.631 6.800 6.678 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.368 5.835 6.981 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -12.881 8.250 6.598 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -11.563 8.123 7.746 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.869 8.542 5.846 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -11.189 8.672 4.700 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.659 10.982 5.236 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.099 10.654 6.181 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.674 10.236 8.233 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.221 10.517 7.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.913 12.519 8.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.019 12.752 6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.427 12.480 7.687 1.00 0.00 H new ATOM 526 N ASP A 37 -11.117 5.592 4.129 1.00 0.00 N ATOM 527 CA ASP A 37 -11.358 5.284 2.701 1.00 0.00 C ATOM 528 C ASP A 37 -12.125 3.953 2.620 1.00 0.00 C ATOM 529 O ASP A 37 -11.703 2.963 3.219 1.00 0.00 O ATOM 530 CB ASP A 37 -9.998 5.189 1.899 1.00 0.00 C ATOM 531 CG ASP A 37 -10.241 5.201 0.364 1.00 0.00 C ATOM 532 OD1 ASP A 37 -11.322 4.823 -0.061 1.00 0.00 O ATOM 533 OD2 ASP A 37 -9.338 5.584 -0.348 1.00 0.00 O ATOM 0 H ASP A 37 -10.181 5.353 4.457 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.943 6.085 2.249 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.353 6.024 2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.473 4.276 2.178 1.00 0.00 H new ATOM 538 N SER A 38 -13.256 3.945 1.896 1.00 0.00 N ATOM 539 CA SER A 38 -14.096 2.730 1.742 1.00 0.00 C ATOM 540 C SER A 38 -13.297 1.583 1.077 1.00 0.00 C ATOM 541 O SER A 38 -13.606 0.397 1.269 1.00 0.00 O ATOM 542 CB SER A 38 -15.322 3.090 0.875 1.00 0.00 C ATOM 543 OG SER A 38 -16.161 1.952 0.744 1.00 0.00 O ATOM 0 H SER A 38 -13.616 4.763 1.405 1.00 0.00 H new ATOM 0 HA SER A 38 -14.415 2.386 2.726 1.00 0.00 H new ATOM 0 HB2 SER A 38 -15.874 3.912 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 38 -14.998 3.431 -0.108 1.00 0.00 H new ATOM 0 HG SER A 38 -16.940 2.181 0.195 1.00 0.00 H new ATOM 549 N ARG A 39 -12.253 1.967 0.318 1.00 0.00 N ATOM 550 CA ARG A 39 -11.355 1.000 -0.377 1.00 0.00 C ATOM 551 C ARG A 39 -10.508 0.238 0.629 1.00 0.00 C ATOM 552 O ARG A 39 -10.035 -0.870 0.351 1.00 0.00 O ATOM 553 CB ARG A 39 -10.414 1.760 -1.379 1.00 0.00 C ATOM 554 CG ARG A 39 -11.249 2.336 -2.597 1.00 0.00 C ATOM 555 CD ARG A 39 -10.319 3.088 -3.588 1.00 0.00 C ATOM 556 NE ARG A 39 -11.115 3.610 -4.712 1.00 0.00 N ATOM 557 CZ ARG A 39 -10.562 4.342 -5.689 1.00 0.00 C ATOM 558 NH1 ARG A 39 -9.285 4.613 -5.650 1.00 0.00 N ATOM 559 NH2 ARG A 39 -11.292 4.776 -6.662 1.00 0.00 N ATOM 0 H ARG A 39 -12.002 2.944 0.165 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.976 0.293 -0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.905 2.574 -0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.643 1.083 -1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.758 1.522 -3.113 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.021 3.012 -2.229 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.812 3.906 -3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.545 2.415 -3.958 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.114 3.409 -4.748 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.714 4.268 -4.879 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.859 5.170 -6.391 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.289 4.562 -6.687 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.872 5.333 -7.406 1.00 0.00 H new ATOM 573 N PHE A 40 -10.306 0.855 1.803 1.00 0.00 N ATOM 574 CA PHE A 40 -9.514 0.233 2.866 1.00 0.00 C ATOM 575 C PHE A 40 -10.295 -0.963 3.483 1.00 0.00 C ATOM 576 O PHE A 40 -9.742 -2.056 3.706 1.00 0.00 O ATOM 577 CB PHE A 40 -9.151 1.288 3.952 1.00 0.00 C ATOM 578 CG PHE A 40 -8.104 0.660 4.915 1.00 0.00 C ATOM 579 CD1 PHE A 40 -6.725 0.690 4.572 1.00 0.00 C ATOM 580 CD2 PHE A 40 -8.514 0.021 6.114 1.00 0.00 C ATOM 581 CE1 PHE A 40 -5.783 0.106 5.414 1.00 0.00 C ATOM 582 CE2 PHE A 40 -7.561 -0.565 6.950 1.00 0.00 C ATOM 583 CZ PHE A 40 -6.196 -0.525 6.607 1.00 0.00 C ATOM 0 H PHE A 40 -10.678 1.776 2.036 1.00 0.00 H new ATOM 0 HA PHE A 40 -8.585 -0.150 2.444 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -8.747 2.187 3.487 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -10.042 1.587 4.504 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.408 1.167 3.656 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -9.560 -0.012 6.379 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.735 0.136 5.154 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -7.872 -1.051 7.863 1.00 0.00 H new ATOM 0 HZ PHE A 40 -5.463 -0.978 7.258 1.00 0.00 H new ATOM 593 N LYS A 41 -11.586 -0.697 3.786 1.00 0.00 N ATOM 594 CA LYS A 41 -12.501 -1.691 4.426 1.00 0.00 C ATOM 595 C LYS A 41 -12.920 -2.768 3.433 1.00 0.00 C ATOM 596 O LYS A 41 -13.460 -3.814 3.833 1.00 0.00 O ATOM 597 CB LYS A 41 -13.794 -0.940 4.943 1.00 0.00 C ATOM 598 CG LYS A 41 -13.444 0.203 5.991 1.00 0.00 C ATOM 599 CD LYS A 41 -12.892 -0.395 7.366 1.00 0.00 C ATOM 600 CE LYS A 41 -12.596 0.757 8.395 1.00 0.00 C ATOM 601 NZ LYS A 41 -11.517 1.605 7.842 1.00 0.00 N ATOM 0 H LYS A 41 -12.028 0.203 3.599 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.974 -2.166 5.253 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.323 -0.504 4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -14.470 -1.660 5.405 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -12.699 0.873 5.562 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.334 0.800 6.187 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.622 -1.086 7.787 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -11.982 -0.966 7.181 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -13.494 1.350 8.570 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -12.297 0.340 9.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -10.794 1.766 8.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -11.085 1.128 7.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -11.913 2.518 7.540 1.00 0.00 H new ATOM 615 N ALA A 42 -12.650 -2.522 2.150 1.00 0.00 N ATOM 616 CA ALA A 42 -12.967 -3.475 1.075 1.00 0.00 C ATOM 617 C ALA A 42 -12.117 -4.747 1.241 1.00 0.00 C ATOM 618 O ALA A 42 -12.587 -5.856 0.944 1.00 0.00 O ATOM 619 CB ALA A 42 -12.695 -2.812 -0.312 1.00 0.00 C ATOM 0 H ALA A 42 -12.208 -1.663 1.824 1.00 0.00 H new ATOM 0 HA ALA A 42 -14.020 -3.750 1.131 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -12.931 -3.520 -1.106 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -13.319 -1.925 -0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.645 -2.527 -0.380 1.00 0.00 H new ATOM 625 N ILE A 43 -10.851 -4.568 1.699 1.00 0.00 N ATOM 626 CA ILE A 43 -9.927 -5.704 1.888 1.00 0.00 C ATOM 627 C ILE A 43 -10.057 -6.195 3.329 1.00 0.00 C ATOM 628 O ILE A 43 -9.770 -5.468 4.286 1.00 0.00 O ATOM 629 CB ILE A 43 -8.418 -5.260 1.600 1.00 0.00 C ATOM 630 CG1 ILE A 43 -8.348 -4.321 0.289 1.00 0.00 C ATOM 631 CG2 ILE A 43 -7.485 -6.542 1.421 1.00 0.00 C ATOM 632 CD1 ILE A 43 -8.971 -4.992 -0.975 1.00 0.00 C ATOM 0 H ILE A 43 -10.456 -3.659 1.940 1.00 0.00 H new ATOM 0 HA ILE A 43 -10.183 -6.501 1.190 1.00 0.00 H new ATOM 0 HB ILE A 43 -8.056 -4.687 2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -8.869 -3.385 0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -7.307 -4.069 0.084 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -6.461 -6.223 1.226 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -7.511 -7.141 2.331 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.845 -7.140 0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -8.894 -4.312 -1.823 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.435 -5.914 -1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.020 -5.219 -0.786 1.00 0.00 H new ATOM 644 N GLU A 44 -10.524 -7.444 3.466 1.00 0.00 N ATOM 645 CA GLU A 44 -10.736 -8.082 4.769 1.00 0.00 C ATOM 646 C GLU A 44 -9.401 -8.429 5.433 1.00 0.00 C ATOM 647 O GLU A 44 -9.217 -8.227 6.642 1.00 0.00 O ATOM 648 CB GLU A 44 -11.582 -9.399 4.539 1.00 0.00 C ATOM 649 CG GLU A 44 -13.053 -9.045 4.037 1.00 0.00 C ATOM 650 CD GLU A 44 -13.894 -10.320 3.770 1.00 0.00 C ATOM 651 OE1 GLU A 44 -13.396 -11.419 3.999 1.00 0.00 O ATOM 652 OE2 GLU A 44 -15.019 -10.166 3.346 1.00 0.00 O ATOM 0 H GLU A 44 -10.765 -8.040 2.674 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.266 -7.396 5.429 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.085 -10.033 3.805 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.636 -9.969 5.467 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.554 -8.430 4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.993 -8.452 3.124 1.00 0.00 H new ATOM 659 N LYS A 45 -8.473 -8.994 4.617 1.00 0.00 N ATOM 660 CA LYS A 45 -7.149 -9.418 5.106 1.00 0.00 C ATOM 661 C LYS A 45 -6.222 -8.231 5.187 1.00 0.00 C ATOM 662 O LYS A 45 -6.044 -7.504 4.212 1.00 0.00 O ATOM 663 CB LYS A 45 -6.543 -10.494 4.125 1.00 0.00 C ATOM 664 CG LYS A 45 -7.430 -11.807 4.143 1.00 0.00 C ATOM 665 CD LYS A 45 -6.835 -12.903 3.157 1.00 0.00 C ATOM 666 CE LYS A 45 -7.741 -14.185 3.157 1.00 0.00 C ATOM 667 NZ LYS A 45 -7.793 -14.727 4.544 1.00 0.00 N ATOM 0 H LYS A 45 -8.623 -9.163 3.622 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.260 -9.851 6.100 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.497 -10.090 3.113 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.521 -10.732 4.420 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.474 -12.208 5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.452 -11.565 3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.768 -12.496 2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.822 -13.165 3.462 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.744 -13.940 2.808 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.339 -14.933 2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.135 -15.709 4.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.841 -14.702 4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -8.439 -14.149 5.119 1.00 0.00 H new ATOM 681 N MET A 46 -5.608 -8.065 6.349 1.00 0.00 N ATOM 682 CA MET A 46 -4.664 -6.979 6.578 1.00 0.00 C ATOM 683 C MET A 46 -3.249 -7.417 6.158 1.00 0.00 C ATOM 684 O MET A 46 -2.399 -6.590 5.817 1.00 0.00 O ATOM 685 CB MET A 46 -4.683 -6.581 8.099 1.00 0.00 C ATOM 686 CG MET A 46 -4.079 -5.130 8.304 1.00 0.00 C ATOM 687 SD MET A 46 -5.319 -3.872 7.778 1.00 0.00 S ATOM 688 CE MET A 46 -6.148 -3.590 9.371 1.00 0.00 C ATOM 0 H MET A 46 -5.748 -8.674 7.155 1.00 0.00 H new ATOM 0 HA MET A 46 -4.952 -6.115 5.980 1.00 0.00 H new ATOM 0 HB2 MET A 46 -5.705 -6.612 8.476 1.00 0.00 H new ATOM 0 HB3 MET A 46 -4.109 -7.305 8.677 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.813 -4.979 9.350 1.00 0.00 H new ATOM 0 HG3 MET A 46 -3.163 -5.020 7.723 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.937 -2.849 9.244 1.00 0.00 H new ATOM 0 HE2 MET A 46 -6.582 -4.525 9.726 1.00 0.00 H new ATOM 0 HE3 MET A 46 -5.423 -3.227 10.099 1.00 0.00 H new ATOM 698 N LYS A 47 -2.994 -8.734 6.230 1.00 0.00 N ATOM 699 CA LYS A 47 -1.673 -9.312 5.892 1.00 0.00 C ATOM 700 C LYS A 47 -1.327 -9.070 4.428 1.00 0.00 C ATOM 701 O LYS A 47 -0.168 -8.781 4.082 1.00 0.00 O ATOM 702 CB LYS A 47 -1.700 -10.861 6.170 1.00 0.00 C ATOM 703 CG LYS A 47 -1.855 -11.142 7.720 1.00 0.00 C ATOM 704 CD LYS A 47 -1.897 -12.703 8.009 1.00 0.00 C ATOM 705 CE LYS A 47 -2.053 -12.965 9.549 1.00 0.00 C ATOM 706 NZ LYS A 47 -0.839 -12.446 10.235 1.00 0.00 N ATOM 0 H LYS A 47 -3.686 -9.425 6.520 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.916 -8.829 6.509 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.526 -11.320 5.627 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.782 -11.319 5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.024 -10.690 8.261 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.768 -10.675 8.089 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.728 -13.158 7.469 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.984 -13.173 7.643 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.946 -12.470 9.930 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.173 -14.031 9.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.779 -12.853 11.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.007 -12.712 9.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.895 -11.410 10.303 1.00 0.00 H new ATOM 720 N ASP A 48 -2.344 -9.200 3.563 1.00 0.00 N ATOM 721 CA ASP A 48 -2.160 -9.007 2.117 1.00 0.00 C ATOM 722 C ASP A 48 -1.764 -7.546 1.831 1.00 0.00 C ATOM 723 O ASP A 48 -0.948 -7.275 0.950 1.00 0.00 O ATOM 724 CB ASP A 48 -3.474 -9.380 1.352 1.00 0.00 C ATOM 725 CG ASP A 48 -3.278 -9.208 -0.175 1.00 0.00 C ATOM 726 OD1 ASP A 48 -2.449 -9.919 -0.718 1.00 0.00 O ATOM 727 OD2 ASP A 48 -3.938 -8.362 -0.759 1.00 0.00 O ATOM 0 H ASP A 48 -3.297 -9.437 3.838 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.361 -9.661 1.768 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.752 -10.410 1.575 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.293 -8.747 1.693 1.00 0.00 H new ATOM 732 N ARG A 49 -2.360 -6.612 2.596 1.00 0.00 N ATOM 733 CA ARG A 49 -2.077 -5.168 2.434 1.00 0.00 C ATOM 734 C ARG A 49 -0.633 -4.857 2.805 1.00 0.00 C ATOM 735 O ARG A 49 0.038 -4.048 2.144 1.00 0.00 O ATOM 736 CB ARG A 49 -3.040 -4.329 3.341 1.00 0.00 C ATOM 737 CG ARG A 49 -4.524 -4.444 2.816 1.00 0.00 C ATOM 738 CD ARG A 49 -5.527 -3.547 3.671 1.00 0.00 C ATOM 739 NE ARG A 49 -6.319 -2.682 2.757 1.00 0.00 N ATOM 740 CZ ARG A 49 -5.779 -1.611 2.114 1.00 0.00 C ATOM 741 NH1 ARG A 49 -4.516 -1.278 2.292 1.00 0.00 N ATOM 742 NH2 ARG A 49 -6.513 -0.930 1.295 1.00 0.00 N ATOM 0 H ARG A 49 -3.037 -6.827 3.329 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.237 -4.904 1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.982 -4.683 4.370 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.728 -3.284 3.346 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.564 -4.138 1.771 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.844 -5.485 2.856 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.192 -4.183 4.255 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.970 -2.933 4.379 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.304 -2.900 2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.928 -1.826 2.919 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.127 -0.472 1.802 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.485 -1.198 1.137 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.120 -0.125 0.807 1.00 0.00 H new ATOM 756 N GLU A 50 -0.165 -5.501 3.888 1.00 0.00 N ATOM 757 CA GLU A 50 1.205 -5.293 4.379 1.00 0.00 C ATOM 758 C GLU A 50 2.212 -5.765 3.307 1.00 0.00 C ATOM 759 O GLU A 50 3.224 -5.101 3.058 1.00 0.00 O ATOM 760 CB GLU A 50 1.421 -6.097 5.723 1.00 0.00 C ATOM 761 CG GLU A 50 2.865 -5.798 6.342 1.00 0.00 C ATOM 762 CD GLU A 50 3.089 -6.532 7.686 1.00 0.00 C ATOM 763 OE1 GLU A 50 2.305 -7.413 8.016 1.00 0.00 O ATOM 764 OE2 GLU A 50 4.049 -6.196 8.356 1.00 0.00 O ATOM 0 H GLU A 50 -0.712 -6.165 4.436 1.00 0.00 H new ATOM 0 HA GLU A 50 1.364 -4.233 4.576 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.649 -5.824 6.443 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.317 -7.165 5.533 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.633 -6.103 5.631 1.00 0.00 H new ATOM 0 HG3 GLU A 50 2.978 -4.724 6.493 1.00 0.00 H new ATOM 771 N ALA A 51 1.914 -6.930 2.687 1.00 0.00 N ATOM 772 CA ALA A 51 2.784 -7.512 1.640 1.00 0.00 C ATOM 773 C ALA A 51 2.931 -6.525 0.460 1.00 0.00 C ATOM 774 O ALA A 51 4.045 -6.269 -0.026 1.00 0.00 O ATOM 775 CB ALA A 51 2.161 -8.864 1.134 1.00 0.00 C ATOM 0 H ALA A 51 1.082 -7.483 2.893 1.00 0.00 H new ATOM 0 HA ALA A 51 3.771 -7.703 2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.801 -9.293 0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.079 -9.561 1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.170 -8.676 0.720 1.00 0.00 H new ATOM 781 N LEU A 52 1.782 -5.967 0.024 1.00 0.00 N ATOM 782 CA LEU A 52 1.741 -4.985 -1.092 1.00 0.00 C ATOM 783 C LEU A 52 2.475 -3.709 -0.734 1.00 0.00 C ATOM 784 O LEU A 52 3.201 -3.145 -1.553 1.00 0.00 O ATOM 785 CB LEU A 52 0.233 -4.661 -1.424 1.00 0.00 C ATOM 786 CG LEU A 52 -0.506 -5.925 -2.090 1.00 0.00 C ATOM 787 CD1 LEU A 52 -2.063 -5.669 -2.165 1.00 0.00 C ATOM 788 CD2 LEU A 52 0.096 -6.251 -3.544 1.00 0.00 C ATOM 0 H LEU A 52 0.868 -6.177 0.425 1.00 0.00 H new ATOM 0 HA LEU A 52 2.237 -5.418 -1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.288 -4.372 -0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.183 -3.809 -2.102 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.329 -6.797 -1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.552 -6.532 -2.618 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.455 -5.515 -1.160 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.257 -4.783 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.423 -7.110 -3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.038 -5.387 -4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.159 -6.477 -3.456 1.00 0.00 H new ATOM 800 N PHE A 53 2.250 -3.247 0.501 1.00 0.00 N ATOM 801 CA PHE A 53 2.871 -2.015 0.992 1.00 0.00 C ATOM 802 C PHE A 53 4.410 -2.160 0.959 1.00 0.00 C ATOM 803 O PHE A 53 5.118 -1.272 0.488 1.00 0.00 O ATOM 804 CB PHE A 53 2.384 -1.752 2.457 1.00 0.00 C ATOM 805 CG PHE A 53 2.945 -0.368 2.928 1.00 0.00 C ATOM 806 CD1 PHE A 53 2.237 0.822 2.610 1.00 0.00 C ATOM 807 CD2 PHE A 53 4.189 -0.278 3.613 1.00 0.00 C ATOM 808 CE1 PHE A 53 2.755 2.068 2.973 1.00 0.00 C ATOM 809 CE2 PHE A 53 4.695 0.978 3.981 1.00 0.00 C ATOM 810 CZ PHE A 53 3.981 2.152 3.658 1.00 0.00 C ATOM 0 H PHE A 53 1.642 -3.709 1.178 1.00 0.00 H new ATOM 0 HA PHE A 53 2.586 -1.175 0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.295 -1.753 2.500 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.730 -2.546 3.119 1.00 0.00 H new ATOM 0 HD1 PHE A 53 1.295 0.763 2.086 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.743 -1.175 3.849 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.213 2.969 2.727 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.633 1.047 4.512 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.377 3.117 3.937 1.00 0.00 H new ATOM 820 N ASN A 54 4.893 -3.300 1.470 1.00 0.00 N ATOM 821 CA ASN A 54 6.348 -3.592 1.518 1.00 0.00 C ATOM 822 C ASN A 54 6.912 -3.657 0.092 1.00 0.00 C ATOM 823 O ASN A 54 8.013 -3.154 -0.185 1.00 0.00 O ATOM 824 CB ASN A 54 6.580 -4.967 2.242 1.00 0.00 C ATOM 825 CG ASN A 54 6.244 -4.873 3.745 1.00 0.00 C ATOM 826 OD1 ASN A 54 6.206 -3.784 4.326 1.00 0.00 O ATOM 827 ND2 ASN A 54 6.000 -5.962 4.409 1.00 0.00 N ATOM 0 H ASN A 54 4.306 -4.039 1.857 1.00 0.00 H new ATOM 0 HA ASN A 54 6.858 -2.801 2.067 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.962 -5.734 1.776 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.618 -5.275 2.118 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.779 -5.914 5.404 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.029 -6.865 3.936 1.00 0.00 H new ATOM 834 N GLU A 55 6.130 -4.280 -0.813 1.00 0.00 N ATOM 835 CA GLU A 55 6.530 -4.418 -2.225 1.00 0.00 C ATOM 836 C GLU A 55 6.527 -3.048 -2.913 1.00 0.00 C ATOM 837 O GLU A 55 7.397 -2.754 -3.736 1.00 0.00 O ATOM 838 CB GLU A 55 5.537 -5.392 -2.983 1.00 0.00 C ATOM 839 CG GLU A 55 6.034 -5.668 -4.484 1.00 0.00 C ATOM 840 CD GLU A 55 5.101 -6.651 -5.234 1.00 0.00 C ATOM 841 OE1 GLU A 55 4.288 -7.301 -4.590 1.00 0.00 O ATOM 842 OE2 GLU A 55 5.222 -6.729 -6.445 1.00 0.00 O ATOM 0 H GLU A 55 5.224 -4.693 -0.592 1.00 0.00 H new ATOM 0 HA GLU A 55 7.537 -4.834 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.463 -6.335 -2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 55 4.538 -4.956 -3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.081 -4.725 -5.029 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.045 -6.074 -4.462 1.00 0.00 H new ATOM 849 N PHE A 56 5.491 -2.230 -2.605 1.00 0.00 N ATOM 850 CA PHE A 56 5.328 -0.909 -3.230 1.00 0.00 C ATOM 851 C PHE A 56 6.528 -0.008 -2.904 1.00 0.00 C ATOM 852 O PHE A 56 7.098 0.627 -3.797 1.00 0.00 O ATOM 853 CB PHE A 56 4.002 -0.245 -2.704 1.00 0.00 C ATOM 854 CG PHE A 56 3.838 1.168 -3.374 1.00 0.00 C ATOM 855 CD1 PHE A 56 3.362 1.260 -4.708 1.00 0.00 C ATOM 856 CD2 PHE A 56 4.217 2.359 -2.682 1.00 0.00 C ATOM 857 CE1 PHE A 56 3.253 2.512 -5.335 1.00 0.00 C ATOM 858 CE2 PHE A 56 4.111 3.609 -3.323 1.00 0.00 C ATOM 859 CZ PHE A 56 3.627 3.687 -4.647 1.00 0.00 C ATOM 0 H PHE A 56 4.763 -2.467 -1.931 1.00 0.00 H new ATOM 0 HA PHE A 56 5.273 -1.032 -4.312 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.145 -0.876 -2.941 1.00 0.00 H new ATOM 0 HB3 PHE A 56 4.035 -0.146 -1.619 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.083 0.364 -5.243 1.00 0.00 H new ATOM 0 HD2 PHE A 56 4.585 2.301 -1.668 1.00 0.00 H new ATOM 0 HE1 PHE A 56 2.882 2.576 -6.347 1.00 0.00 H new ATOM 0 HE2 PHE A 56 4.400 4.509 -2.801 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.543 4.647 -5.134 1.00 0.00 H new ATOM 869 N VAL A 57 6.897 0.036 -1.608 1.00 0.00 N ATOM 870 CA VAL A 57 8.040 0.860 -1.144 1.00 0.00 C ATOM 871 C VAL A 57 9.348 0.348 -1.770 1.00 0.00 C ATOM 872 O VAL A 57 10.180 1.142 -2.234 1.00 0.00 O ATOM 873 CB VAL A 57 8.132 0.791 0.450 1.00 0.00 C ATOM 874 CG1 VAL A 57 9.479 1.478 0.985 1.00 0.00 C ATOM 875 CG2 VAL A 57 6.859 1.504 1.095 1.00 0.00 C ATOM 0 H VAL A 57 6.427 -0.483 -0.867 1.00 0.00 H new ATOM 0 HA VAL A 57 7.887 1.894 -1.452 1.00 0.00 H new ATOM 0 HB VAL A 57 8.150 -0.258 0.746 1.00 0.00 H new ATOM 0 HG11 VAL A 57 9.512 1.415 2.073 1.00 0.00 H new ATOM 0 HG12 VAL A 57 10.342 0.962 0.565 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.499 2.525 0.681 1.00 0.00 H new ATOM 0 HG21 VAL A 57 6.926 1.455 2.182 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.828 2.547 0.780 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.952 0.998 0.764 1.00 0.00 H new ATOM 885 N ALA A 58 9.526 -0.995 -1.752 1.00 0.00 N ATOM 886 CA ALA A 58 10.741 -1.628 -2.303 1.00 0.00 C ATOM 887 C ALA A 58 10.829 -1.400 -3.828 1.00 0.00 C ATOM 888 O ALA A 58 11.902 -1.128 -4.364 1.00 0.00 O ATOM 889 CB ALA A 58 10.719 -3.165 -1.987 1.00 0.00 C ATOM 0 H ALA A 58 8.849 -1.652 -1.365 1.00 0.00 H new ATOM 0 HA ALA A 58 11.617 -1.175 -1.839 1.00 0.00 H new ATOM 0 HB1 ALA A 58 11.616 -3.633 -2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.689 -3.314 -0.908 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.837 -3.617 -2.440 1.00 0.00 H new ATOM 895 N ALA A 59 9.666 -1.499 -4.509 1.00 0.00 N ATOM 896 CA ALA A 59 9.576 -1.293 -5.976 1.00 0.00 C ATOM 897 C ALA A 59 9.746 0.198 -6.351 1.00 0.00 C ATOM 898 O ALA A 59 10.398 0.530 -7.354 1.00 0.00 O ATOM 899 CB ALA A 59 8.179 -1.809 -6.478 1.00 0.00 C ATOM 0 H ALA A 59 8.774 -1.721 -4.067 1.00 0.00 H new ATOM 0 HA ALA A 59 10.382 -1.850 -6.454 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.103 -1.662 -7.555 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.079 -2.870 -6.248 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.385 -1.253 -5.979 1.00 0.00 H new ATOM 905 N ALA A 60 9.105 1.093 -5.546 1.00 0.00 N ATOM 906 CA ALA A 60 9.138 2.559 -5.806 1.00 0.00 C ATOM 907 C ALA A 60 10.557 3.101 -5.657 1.00 0.00 C ATOM 908 O ALA A 60 10.998 3.959 -6.438 1.00 0.00 O ATOM 909 CB ALA A 60 8.192 3.294 -4.785 1.00 0.00 C ATOM 0 H ALA A 60 8.566 0.827 -4.722 1.00 0.00 H new ATOM 0 HA ALA A 60 8.798 2.739 -6.826 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.216 4.367 -4.975 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.173 2.927 -4.904 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.532 3.098 -3.768 1.00 0.00 H new ATOM 915 N ARG A 61 11.269 2.602 -4.626 1.00 0.00 N ATOM 916 CA ARG A 61 12.644 3.051 -4.359 1.00 0.00 C ATOM 917 C ARG A 61 13.611 2.538 -5.458 1.00 0.00 C ATOM 918 O ARG A 61 14.489 3.276 -5.932 1.00 0.00 O ATOM 919 CB ARG A 61 13.080 2.555 -2.924 1.00 0.00 C ATOM 920 CG ARG A 61 14.527 3.082 -2.553 1.00 0.00 C ATOM 921 CD ARG A 61 14.978 2.586 -1.144 1.00 0.00 C ATOM 922 NE ARG A 61 16.282 3.208 -0.835 1.00 0.00 N ATOM 923 CZ ARG A 61 17.456 2.738 -1.330 1.00 0.00 C ATOM 924 NH1 ARG A 61 17.486 1.710 -2.156 1.00 0.00 N ATOM 925 NH2 ARG A 61 18.560 3.337 -1.013 1.00 0.00 N ATOM 0 H ARG A 61 10.918 1.899 -3.976 1.00 0.00 H new ATOM 0 HA ARG A 61 12.685 4.140 -4.380 1.00 0.00 H new ATOM 0 HB2 ARG A 61 12.362 2.903 -2.182 1.00 0.00 H new ATOM 0 HB3 ARG A 61 13.068 1.466 -2.893 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.241 2.744 -3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.534 4.172 -2.575 1.00 0.00 H new ATOM 0 HD2 ARG A 61 14.239 2.857 -0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 61 15.062 1.499 -1.132 1.00 0.00 H new ATOM 0 HE ARG A 61 16.301 4.025 -0.224 1.00 0.00 H new ATOM 0 HH11 ARG A 61 16.617 1.253 -2.434 1.00 0.00 H new ATOM 0 HH12 ARG A 61 18.378 1.372 -2.517 1.00 0.00 H new ATOM 0 HH21 ARG A 61 18.540 4.151 -0.399 1.00 0.00 H new ATOM 0 HH22 ARG A 61 19.449 2.995 -1.378 1.00 0.00 H new TER 939 ARG A 61