USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 37 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 41 LYS NZ :NH3+ -107:sc= 0.454 (180deg=0) USER MOD Set 2.1: A 28 TYR OH : rot 70:sc= 0.0333 USER MOD Set 2.2: A 30 SER OG : rot 110:sc= 0.593 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 9 HIS : no HE2:sc= -2.07 K(o=-2.1,f=-4!) USER MOD Single : A 10 MET CE :methyl 154:sc= -0.0696 (180deg=-0.488) USER MOD Single : A 12 SER OG : rot 180:sc= -0.063 USER MOD Single : A 18 HIS : no HD1:sc= -0.867 K(o=-0.87,f=-2.1!) USER MOD Single : A 19 ASN : amide:sc= -0.175 K(o=-0.18,f=-1.4) USER MOD Single : A 23 GLN : amide:sc= -0.662 K(o=-0.66,f=-0.091) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= 0.0557 (180deg=-0.154) USER MOD Single : A 29 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.42) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -54.404 7.804 2.380 1.00 0.00 N ATOM 2 CA ALA A 1 -53.641 7.320 1.200 1.00 0.00 C ATOM 3 C ALA A 1 -52.255 7.951 1.148 1.00 0.00 C ATOM 4 O ALA A 1 -52.112 9.137 0.852 1.00 0.00 O ATOM 5 CB ALA A 1 -54.405 7.620 -0.081 1.00 0.00 C ATOM 0 H1 ALA A 1 -55.344 7.359 2.392 1.00 0.00 H new ATOM 0 H2 ALA A 1 -53.892 7.555 3.250 1.00 0.00 H new ATOM 0 H3 ALA A 1 -54.511 8.837 2.325 1.00 0.00 H new ATOM 0 HA ALA A 1 -53.519 6.241 1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -53.835 7.260 -0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -55.373 7.119 -0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -54.556 8.696 -0.171 1.00 0.00 H new ATOM 13 N ILE A 2 -51.235 7.149 1.438 1.00 0.00 N ATOM 14 CA ILE A 2 -49.858 7.630 1.425 1.00 0.00 C ATOM 15 C ILE A 2 -49.221 7.430 0.054 1.00 0.00 C ATOM 16 O ILE A 2 -49.553 6.486 -0.664 1.00 0.00 O ATOM 17 CB ILE A 2 -49.001 6.913 2.487 1.00 0.00 C ATOM 18 CG1 ILE A 2 -49.692 6.960 3.851 1.00 0.00 C ATOM 19 CG2 ILE A 2 -47.617 7.541 2.565 1.00 0.00 C ATOM 20 CD1 ILE A 2 -49.318 5.807 4.757 1.00 0.00 C ATOM 0 H ILE A 2 -51.336 6.164 1.685 1.00 0.00 H new ATOM 0 HA ILE A 2 -49.892 8.695 1.656 1.00 0.00 H new ATOM 0 HB ILE A 2 -48.888 5.869 2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -49.438 7.898 4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -50.772 6.960 3.703 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -47.025 7.023 3.319 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -47.124 7.457 1.596 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -47.709 8.593 2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -49.845 5.905 5.706 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -49.597 4.866 4.282 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -48.243 5.819 4.936 1.00 0.00 H new ATOM 32 N GLY A 3 -48.304 8.323 -0.304 1.00 0.00 N ATOM 33 CA GLY A 3 -47.637 8.225 -1.588 1.00 0.00 C ATOM 34 C GLY A 3 -46.642 9.348 -1.812 1.00 0.00 C ATOM 35 O GLY A 3 -46.500 9.847 -2.929 1.00 0.00 O ATOM 0 H GLY A 3 -48.011 9.112 0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -47.120 7.267 -1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -48.382 8.240 -2.383 1.00 0.00 H new ATOM 39 N ASN A 4 -45.952 9.747 -0.749 1.00 0.00 N ATOM 40 CA ASN A 4 -44.966 10.818 -0.835 1.00 0.00 C ATOM 41 C ASN A 4 -44.011 10.775 0.354 1.00 0.00 C ATOM 42 O ASN A 4 -43.529 11.811 0.813 1.00 0.00 O ATOM 43 CB ASN A 4 -45.663 12.178 -0.898 1.00 0.00 C ATOM 44 CG ASN A 4 -44.983 13.132 -1.859 1.00 0.00 C ATOM 45 OD1 ASN A 4 -44.530 14.209 -1.469 1.00 0.00 O ATOM 46 ND2 ASN A 4 -44.906 12.741 -3.126 1.00 0.00 N ATOM 0 H ASN A 4 -46.057 9.345 0.182 1.00 0.00 H new ATOM 0 HA ASN A 4 -44.387 10.673 -1.747 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -46.700 12.038 -1.203 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -45.680 12.621 0.098 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -44.458 13.341 -3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -45.295 11.841 -3.406 1.00 0.00 H new ATOM 53 N MET A 5 -43.746 9.571 0.851 1.00 0.00 N ATOM 54 CA MET A 5 -42.857 9.381 1.987 1.00 0.00 C ATOM 55 C MET A 5 -41.551 10.153 1.807 1.00 0.00 C ATOM 56 O MET A 5 -41.302 10.733 0.750 1.00 0.00 O ATOM 57 CB MET A 5 -42.567 7.891 2.180 1.00 0.00 C ATOM 58 CG MET A 5 -42.708 7.428 3.620 1.00 0.00 C ATOM 59 SD MET A 5 -41.133 6.958 4.361 1.00 0.00 S ATOM 60 CE MET A 5 -41.643 5.591 5.401 1.00 0.00 C ATOM 0 H MET A 5 -44.139 8.706 0.479 1.00 0.00 H new ATOM 0 HA MET A 5 -43.355 9.769 2.875 1.00 0.00 H new ATOM 0 HB2 MET A 5 -43.245 7.313 1.553 1.00 0.00 H new ATOM 0 HB3 MET A 5 -41.555 7.678 1.836 1.00 0.00 H new ATOM 0 HG2 MET A 5 -43.158 8.226 4.211 1.00 0.00 H new ATOM 0 HG3 MET A 5 -43.390 6.579 3.659 1.00 0.00 H new ATOM 0 HE1 MET A 5 -40.776 5.191 5.928 1.00 0.00 H new ATOM 0 HE2 MET A 5 -42.379 5.940 6.126 1.00 0.00 H new ATOM 0 HE3 MET A 5 -42.085 4.809 4.783 1.00 0.00 H new ATOM 70 N GLU A 6 -40.722 10.153 2.845 1.00 0.00 N ATOM 71 CA GLU A 6 -39.444 10.851 2.804 1.00 0.00 C ATOM 72 C GLU A 6 -38.472 10.153 1.857 1.00 0.00 C ATOM 73 O GLU A 6 -37.451 9.613 2.283 1.00 0.00 O ATOM 74 CB GLU A 6 -38.845 10.928 4.208 1.00 0.00 C ATOM 75 CG GLU A 6 -38.585 9.569 4.837 1.00 0.00 C ATOM 76 CD GLU A 6 -38.843 9.558 6.330 1.00 0.00 C ATOM 77 OE1 GLU A 6 -39.998 9.814 6.735 1.00 0.00 O ATOM 78 OE2 GLU A 6 -37.893 9.292 7.095 1.00 0.00 O ATOM 0 H GLU A 6 -40.913 9.676 3.726 1.00 0.00 H new ATOM 0 HA GLU A 6 -39.617 11.861 2.432 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -37.908 11.483 4.164 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -39.520 11.493 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -39.219 8.824 4.357 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -37.552 9.277 4.649 1.00 0.00 H new ATOM 85 N GLN A 7 -38.796 10.169 0.569 1.00 0.00 N ATOM 86 CA GLN A 7 -37.957 9.543 -0.442 1.00 0.00 C ATOM 87 C GLN A 7 -37.036 10.574 -1.092 1.00 0.00 C ATOM 88 O GLN A 7 -37.195 11.775 -0.883 1.00 0.00 O ATOM 89 CB GLN A 7 -38.836 8.871 -1.500 1.00 0.00 C ATOM 90 CG GLN A 7 -38.710 7.357 -1.527 1.00 0.00 C ATOM 91 CD GLN A 7 -39.918 6.661 -0.930 1.00 0.00 C ATOM 92 OE1 GLN A 7 -41.046 6.851 -1.384 1.00 0.00 O ATOM 93 NE2 GLN A 7 -39.686 5.850 0.095 1.00 0.00 N ATOM 0 H GLN A 7 -39.638 10.611 0.201 1.00 0.00 H new ATOM 0 HA GLN A 7 -37.335 8.787 0.037 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -39.877 9.137 -1.317 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -38.574 9.266 -2.482 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -38.576 7.025 -2.557 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -37.816 7.061 -0.978 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -38.734 5.722 0.439 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -40.459 5.355 0.539 1.00 0.00 H new ATOM 102 N PRO A 8 -36.056 10.117 -1.893 1.00 0.00 N ATOM 103 CA PRO A 8 -35.113 11.013 -2.568 1.00 0.00 C ATOM 104 C PRO A 8 -35.760 11.770 -3.723 1.00 0.00 C ATOM 105 O PRO A 8 -35.624 11.388 -4.885 1.00 0.00 O ATOM 106 CB PRO A 8 -34.034 10.062 -3.089 1.00 0.00 C ATOM 107 CG PRO A 8 -34.735 8.761 -3.273 1.00 0.00 C ATOM 108 CD PRO A 8 -35.791 8.699 -2.201 1.00 0.00 C ATOM 0 HA PRO A 8 -34.733 11.786 -1.900 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -33.610 10.420 -4.027 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -33.210 9.972 -2.381 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -35.183 8.697 -4.265 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -34.039 7.927 -3.183 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -36.689 8.190 -2.552 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -35.440 8.157 -1.323 1.00 0.00 H new ATOM 116 N HIS A 9 -36.465 12.849 -3.394 1.00 0.00 N ATOM 117 CA HIS A 9 -37.134 13.662 -4.403 1.00 0.00 C ATOM 118 C HIS A 9 -36.401 14.984 -4.609 1.00 0.00 C ATOM 119 O HIS A 9 -36.815 16.021 -4.093 1.00 0.00 O ATOM 120 CB HIS A 9 -38.583 13.929 -3.993 1.00 0.00 C ATOM 121 CG HIS A 9 -39.354 12.686 -3.674 1.00 0.00 C ATOM 122 ND1 HIS A 9 -40.491 12.684 -2.894 1.00 0.00 N ATOM 123 CD2 HIS A 9 -39.148 11.397 -4.036 1.00 0.00 C ATOM 124 CE1 HIS A 9 -40.949 11.450 -2.788 1.00 0.00 C ATOM 125 NE2 HIS A 9 -40.154 10.650 -3.472 1.00 0.00 N ATOM 0 H HIS A 9 -36.587 13.180 -2.437 1.00 0.00 H new ATOM 0 HA HIS A 9 -37.125 13.111 -5.343 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -38.591 14.585 -3.122 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -39.087 14.463 -4.798 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -40.913 13.508 -2.465 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -38.343 11.026 -4.653 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -41.826 11.147 -2.235 1.00 0.00 H new ATOM 134 N MET A 10 -35.311 14.938 -5.368 1.00 0.00 N ATOM 135 CA MET A 10 -34.521 16.133 -5.645 1.00 0.00 C ATOM 136 C MET A 10 -33.989 16.744 -4.352 1.00 0.00 C ATOM 137 O MET A 10 -33.821 17.959 -4.252 1.00 0.00 O ATOM 138 CB MET A 10 -35.361 17.162 -6.401 1.00 0.00 C ATOM 139 CG MET A 10 -36.175 16.565 -7.538 1.00 0.00 C ATOM 140 SD MET A 10 -36.001 17.487 -9.080 1.00 0.00 S ATOM 141 CE MET A 10 -34.262 17.241 -9.427 1.00 0.00 C ATOM 0 H MET A 10 -34.954 14.087 -5.802 1.00 0.00 H new ATOM 0 HA MET A 10 -33.673 15.842 -6.265 1.00 0.00 H new ATOM 0 HB2 MET A 10 -36.036 17.653 -5.700 1.00 0.00 H new ATOM 0 HB3 MET A 10 -34.702 17.932 -6.802 1.00 0.00 H new ATOM 0 HG2 MET A 10 -35.863 15.533 -7.700 1.00 0.00 H new ATOM 0 HG3 MET A 10 -37.226 16.539 -7.252 1.00 0.00 H new ATOM 0 HE1 MET A 10 -34.090 17.324 -10.500 1.00 0.00 H new ATOM 0 HE2 MET A 10 -33.676 17.998 -8.906 1.00 0.00 H new ATOM 0 HE3 MET A 10 -33.960 16.251 -9.086 1.00 0.00 H new ATOM 151 N ASP A 11 -33.723 15.893 -3.367 1.00 0.00 N ATOM 152 CA ASP A 11 -33.209 16.350 -2.080 1.00 0.00 C ATOM 153 C ASP A 11 -31.779 15.864 -1.864 1.00 0.00 C ATOM 154 O ASP A 11 -30.841 16.660 -1.827 1.00 0.00 O ATOM 155 CB ASP A 11 -34.105 15.855 -0.944 1.00 0.00 C ATOM 156 CG ASP A 11 -33.841 16.584 0.359 1.00 0.00 C ATOM 157 OD1 ASP A 11 -34.194 17.777 0.455 1.00 0.00 O ATOM 158 OD2 ASP A 11 -33.281 15.959 1.286 1.00 0.00 O ATOM 0 H ASP A 11 -33.854 14.884 -3.435 1.00 0.00 H new ATOM 0 HA ASP A 11 -33.208 17.440 -2.083 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -35.150 15.986 -1.225 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -33.946 14.787 -0.798 1.00 0.00 H new ATOM 163 N SER A 12 -31.620 14.552 -1.722 1.00 0.00 N ATOM 164 CA SER A 12 -30.305 13.959 -1.510 1.00 0.00 C ATOM 165 C SER A 12 -30.401 12.440 -1.410 1.00 0.00 C ATOM 166 O SER A 12 -31.466 11.895 -1.122 1.00 0.00 O ATOM 167 CB SER A 12 -29.663 14.524 -0.242 1.00 0.00 C ATOM 168 OG SER A 12 -28.425 13.890 0.032 1.00 0.00 O ATOM 0 H SER A 12 -32.386 13.879 -1.750 1.00 0.00 H new ATOM 0 HA SER A 12 -29.681 14.211 -2.368 1.00 0.00 H new ATOM 0 HB2 SER A 12 -29.508 15.597 -0.357 1.00 0.00 H new ATOM 0 HB3 SER A 12 -30.339 14.388 0.602 1.00 0.00 H new ATOM 0 HG SER A 12 -28.035 14.271 0.846 1.00 0.00 H new ATOM 174 N ARG A 13 -29.283 11.764 -1.652 1.00 0.00 N ATOM 175 CA ARG A 13 -29.242 10.307 -1.588 1.00 0.00 C ATOM 176 C ARG A 13 -28.082 9.834 -0.719 1.00 0.00 C ATOM 177 O ARG A 13 -28.269 9.043 0.204 1.00 0.00 O ATOM 178 CB ARG A 13 -29.114 9.718 -2.994 1.00 0.00 C ATOM 179 CG ARG A 13 -30.451 9.392 -3.640 1.00 0.00 C ATOM 180 CD ARG A 13 -30.852 7.948 -3.388 1.00 0.00 C ATOM 181 NE ARG A 13 -31.849 7.481 -4.350 1.00 0.00 N ATOM 182 CZ ARG A 13 -32.144 6.199 -4.549 1.00 0.00 C ATOM 183 NH1 ARG A 13 -31.523 5.251 -3.855 1.00 0.00 N ATOM 184 NH2 ARG A 13 -33.063 5.862 -5.443 1.00 0.00 N ATOM 0 H ARG A 13 -28.394 12.201 -1.894 1.00 0.00 H new ATOM 0 HA ARG A 13 -30.173 9.961 -1.140 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -28.576 10.424 -3.627 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -28.512 8.810 -2.946 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -31.219 10.058 -3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -30.392 9.573 -4.713 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -29.969 7.312 -3.443 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -31.251 7.853 -2.378 1.00 0.00 H new ATOM 0 HE ARG A 13 -32.348 8.179 -4.901 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -30.816 5.504 -3.165 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -31.754 4.270 -4.012 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -33.544 6.585 -5.978 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -33.290 4.879 -5.596 1.00 0.00 H new ATOM 198 N ILE A 14 -26.882 10.330 -1.024 1.00 0.00 N ATOM 199 CA ILE A 14 -25.677 9.971 -0.279 1.00 0.00 C ATOM 200 C ILE A 14 -25.612 8.467 0.003 1.00 0.00 C ATOM 201 O ILE A 14 -26.375 7.686 -0.566 1.00 0.00 O ATOM 202 CB ILE A 14 -25.578 10.782 1.040 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.120 11.145 1.333 1.00 0.00 C ATOM 204 CG2 ILE A 14 -26.192 10.030 2.217 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.849 12.634 1.293 1.00 0.00 C ATOM 0 H ILE A 14 -26.720 10.986 -1.788 1.00 0.00 H new ATOM 0 HA ILE A 14 -24.821 10.226 -0.904 1.00 0.00 H new ATOM 0 HB ILE A 14 -26.151 11.700 0.907 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -23.849 10.761 2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.477 10.647 0.607 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -26.102 10.633 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.245 9.835 2.015 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -25.668 9.084 2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.797 12.818 1.510 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -24.089 13.021 0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.466 13.136 2.038 1.00 0.00 H new ATOM 217 N GLY A 15 -24.693 8.067 0.878 1.00 0.00 N ATOM 218 CA GLY A 15 -24.546 6.666 1.211 1.00 0.00 C ATOM 219 C GLY A 15 -23.492 5.973 0.373 1.00 0.00 C ATOM 220 O GLY A 15 -23.444 4.745 0.318 1.00 0.00 O ATOM 0 H GLY A 15 -24.048 8.692 1.362 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.285 6.573 2.265 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.503 6.162 1.074 1.00 0.00 H new ATOM 224 N TRP A 16 -22.644 6.759 -0.282 1.00 0.00 N ATOM 225 CA TRP A 16 -21.585 6.206 -1.118 1.00 0.00 C ATOM 226 C TRP A 16 -20.782 5.167 -0.345 1.00 0.00 C ATOM 227 O TRP A 16 -20.402 4.125 -0.883 1.00 0.00 O ATOM 228 CB TRP A 16 -20.660 7.307 -1.653 1.00 0.00 C ATOM 229 CG TRP A 16 -20.271 8.332 -0.631 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.068 9.302 -0.104 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.983 8.498 -0.029 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.361 10.056 0.801 1.00 0.00 N ATOM 233 CE2 TRP A 16 -19.076 9.583 0.863 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.760 7.832 -0.154 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.995 10.015 1.625 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.685 8.263 0.602 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.810 9.346 1.483 1.00 0.00 C ATOM 0 H TRP A 16 -22.669 7.778 -0.250 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.056 5.721 -1.973 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.756 6.845 -2.051 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.154 7.809 -2.485 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.106 9.456 -0.360 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.732 10.840 1.339 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.657 6.995 -0.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -18.088 10.849 2.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.735 7.757 0.512 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.953 9.659 2.062 1.00 0.00 H new ATOM 248 N LEU A 17 -20.554 5.450 0.931 1.00 0.00 N ATOM 249 CA LEU A 17 -19.823 4.533 1.801 1.00 0.00 C ATOM 250 C LEU A 17 -20.690 3.324 2.130 1.00 0.00 C ATOM 251 O LEU A 17 -20.194 2.258 2.492 1.00 0.00 O ATOM 252 CB LEU A 17 -19.405 5.235 3.095 1.00 0.00 C ATOM 253 CG LEU A 17 -18.316 6.294 2.926 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.592 7.493 3.821 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.947 5.704 3.227 1.00 0.00 C ATOM 0 H LEU A 17 -20.864 6.307 1.388 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.926 4.203 1.277 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.284 5.705 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.055 4.484 3.803 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.323 6.632 1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -17.806 8.236 3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.554 7.931 3.556 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.614 7.172 4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.184 6.472 3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.927 5.337 4.253 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.748 4.880 2.542 1.00 0.00 H new ATOM 267 N HIS A 18 -21.992 3.519 1.992 1.00 0.00 N ATOM 268 CA HIS A 18 -22.974 2.491 2.256 1.00 0.00 C ATOM 269 C HIS A 18 -23.342 1.746 0.977 1.00 0.00 C ATOM 270 O HIS A 18 -24.395 1.116 0.892 1.00 0.00 O ATOM 271 CB HIS A 18 -24.211 3.142 2.854 1.00 0.00 C ATOM 272 CG HIS A 18 -23.935 3.961 4.078 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.036 5.010 4.097 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.444 3.883 5.329 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.006 5.537 5.306 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.851 4.873 6.073 1.00 0.00 N ATOM 0 H HIS A 18 -22.396 4.406 1.690 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.556 1.767 2.955 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.675 3.778 2.100 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.933 2.365 3.104 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.180 3.174 5.678 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.394 6.371 5.616 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.034 5.064 7.058 1.00 0.00 H new ATOM 285 N ASN A 19 -22.463 1.828 -0.013 1.00 0.00 N ATOM 286 CA ASN A 19 -22.682 1.170 -1.293 1.00 0.00 C ATOM 287 C ASN A 19 -21.448 0.370 -1.692 1.00 0.00 C ATOM 288 O ASN A 19 -21.541 -0.811 -2.029 1.00 0.00 O ATOM 289 CB ASN A 19 -23.007 2.207 -2.369 1.00 0.00 C ATOM 290 CG ASN A 19 -23.240 1.585 -3.732 1.00 0.00 C ATOM 291 OD1 ASN A 19 -23.423 0.374 -3.850 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.233 2.415 -4.768 1.00 0.00 N ATOM 0 H ASN A 19 -21.587 2.347 0.047 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.526 0.487 -1.196 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.895 2.765 -2.073 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -22.188 2.923 -2.436 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -23.384 2.055 -5.711 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.077 3.412 -4.621 1.00 0.00 H new ATOM 299 N LEU A 20 -20.291 1.021 -1.639 1.00 0.00 N ATOM 300 CA LEU A 20 -19.035 0.368 -1.986 1.00 0.00 C ATOM 301 C LEU A 20 -18.729 -0.769 -1.014 1.00 0.00 C ATOM 302 O LEU A 20 -18.001 -1.703 -1.348 1.00 0.00 O ATOM 303 CB LEU A 20 -17.888 1.379 -1.989 1.00 0.00 C ATOM 304 CG LEU A 20 -17.813 2.280 -0.753 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.677 1.842 0.161 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.641 3.735 -1.160 1.00 0.00 C ATOM 0 H LEU A 20 -20.197 1.998 -1.360 1.00 0.00 H new ATOM 0 HA LEU A 20 -19.137 -0.050 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.947 0.837 -2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.982 2.009 -2.874 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.750 2.187 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.640 2.494 1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -16.845 0.814 0.483 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.732 1.903 -0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.590 4.359 -0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.721 3.846 -1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.489 4.045 -1.771 1.00 0.00 H new ATOM 318 N GLY A 21 -19.291 -0.685 0.192 1.00 0.00 N ATOM 319 CA GLY A 21 -19.065 -1.719 1.187 1.00 0.00 C ATOM 320 C GLY A 21 -19.411 -3.101 0.668 1.00 0.00 C ATOM 321 O GLY A 21 -18.584 -4.011 0.703 1.00 0.00 O ATOM 0 H GLY A 21 -19.896 0.078 0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.020 -1.700 1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.664 -1.505 2.073 1.00 0.00 H new ATOM 325 N ASP A 22 -20.637 -3.254 0.177 1.00 0.00 N ATOM 326 CA ASP A 22 -21.090 -4.529 -0.363 1.00 0.00 C ATOM 327 C ASP A 22 -20.664 -4.676 -1.822 1.00 0.00 C ATOM 328 O ASP A 22 -20.521 -5.788 -2.329 1.00 0.00 O ATOM 329 CB ASP A 22 -22.611 -4.645 -0.248 1.00 0.00 C ATOM 330 CG ASP A 22 -23.065 -6.066 0.023 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.212 -6.838 -0.948 1.00 0.00 O ATOM 332 OD2 ASP A 22 -23.272 -6.407 1.206 1.00 0.00 O ATOM 0 H ASP A 22 -21.334 -2.510 0.142 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.630 -5.329 0.217 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -22.962 -3.995 0.554 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.070 -4.290 -1.170 1.00 0.00 H new ATOM 337 N GLN A 23 -20.461 -3.542 -2.488 1.00 0.00 N ATOM 338 CA GLN A 23 -20.048 -3.535 -3.887 1.00 0.00 C ATOM 339 C GLN A 23 -18.755 -4.321 -4.078 1.00 0.00 C ATOM 340 O GLN A 23 -18.568 -4.992 -5.093 1.00 0.00 O ATOM 341 CB GLN A 23 -19.857 -2.096 -4.371 1.00 0.00 C ATOM 342 CG GLN A 23 -19.852 -1.954 -5.883 1.00 0.00 C ATOM 343 CD GLN A 23 -21.238 -2.072 -6.484 1.00 0.00 C ATOM 344 OE1 GLN A 23 -21.895 -1.069 -6.762 1.00 0.00 O ATOM 345 NE2 GLN A 23 -21.692 -3.304 -6.690 1.00 0.00 N ATOM 0 H GLN A 23 -20.576 -2.615 -2.079 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.832 -4.013 -4.475 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -20.653 -1.475 -3.960 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -18.917 -1.711 -3.976 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -19.424 -0.988 -6.152 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -19.207 -2.720 -6.314 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -21.114 -4.108 -6.445 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -22.618 -3.445 -7.093 1.00 0.00 H new ATOM 354 N ILE A 24 -17.866 -4.235 -3.093 1.00 0.00 N ATOM 355 CA ILE A 24 -16.591 -4.937 -3.151 1.00 0.00 C ATOM 356 C ILE A 24 -16.693 -6.316 -2.510 1.00 0.00 C ATOM 357 O ILE A 24 -16.411 -7.331 -3.147 1.00 0.00 O ATOM 358 CB ILE A 24 -15.476 -4.137 -2.448 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.450 -2.696 -2.961 1.00 0.00 C ATOM 360 CG2 ILE A 24 -14.126 -4.806 -2.663 1.00 0.00 C ATOM 361 CD1 ILE A 24 -15.083 -2.583 -4.426 1.00 0.00 C ATOM 0 H ILE A 24 -18.006 -3.685 -2.245 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.339 -5.047 -4.206 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.684 -4.118 -1.378 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -16.430 -2.245 -2.804 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -14.737 -2.121 -2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.350 -4.229 -2.160 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.151 -5.815 -2.253 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.909 -4.853 -3.730 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -15.084 -1.534 -4.721 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -14.090 -3.004 -4.586 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -15.810 -3.130 -5.026 1.00 0.00 H new ATOM 373 N GLY A 25 -17.100 -6.347 -1.244 1.00 0.00 N ATOM 374 CA GLY A 25 -17.232 -7.609 -0.537 1.00 0.00 C ATOM 375 C GLY A 25 -16.243 -7.750 0.602 1.00 0.00 C ATOM 376 O GLY A 25 -16.012 -8.852 1.100 1.00 0.00 O ATOM 0 H GLY A 25 -17.341 -5.521 -0.695 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.245 -7.696 -0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.090 -8.430 -1.239 1.00 0.00 H new ATOM 380 N LYS A 26 -15.657 -6.632 1.016 1.00 0.00 N ATOM 381 CA LYS A 26 -14.687 -6.625 2.099 1.00 0.00 C ATOM 382 C LYS A 26 -15.201 -7.404 3.314 1.00 0.00 C ATOM 383 O LYS A 26 -16.288 -7.126 3.822 1.00 0.00 O ATOM 384 CB LYS A 26 -14.365 -5.178 2.487 1.00 0.00 C ATOM 385 CG LYS A 26 -15.400 -4.530 3.396 1.00 0.00 C ATOM 386 CD LYS A 26 -16.760 -4.444 2.725 1.00 0.00 C ATOM 387 CE LYS A 26 -17.807 -3.852 3.655 1.00 0.00 C ATOM 388 NZ LYS A 26 -19.071 -4.640 3.642 1.00 0.00 N ATOM 0 H LYS A 26 -15.840 -5.713 0.613 1.00 0.00 H new ATOM 0 HA LYS A 26 -13.779 -7.119 1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -13.395 -5.154 2.985 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -14.272 -4.582 1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -15.485 -5.104 4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -15.066 -3.530 3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -16.684 -3.833 1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -17.074 -5.439 2.409 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -17.412 -3.816 4.670 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -18.017 -2.824 3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -19.837 -4.075 4.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -19.318 -4.884 2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -18.942 -5.512 4.194 1.00 0.00 H new ATOM 402 N PRO A 27 -14.430 -8.398 3.796 1.00 0.00 N ATOM 403 CA PRO A 27 -14.826 -9.210 4.954 1.00 0.00 C ATOM 404 C PRO A 27 -15.071 -8.365 6.199 1.00 0.00 C ATOM 405 O PRO A 27 -16.189 -8.313 6.714 1.00 0.00 O ATOM 406 CB PRO A 27 -13.631 -10.145 5.169 1.00 0.00 C ATOM 407 CG PRO A 27 -12.916 -10.168 3.862 1.00 0.00 C ATOM 408 CD PRO A 27 -13.123 -8.810 3.256 1.00 0.00 C ATOM 0 HA PRO A 27 -15.765 -9.735 4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -12.983 -9.780 5.966 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.959 -11.144 5.457 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -11.855 -10.376 4.001 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -13.312 -10.950 3.214 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -12.332 -8.116 3.542 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -13.132 -8.852 2.167 1.00 0.00 H new ATOM 416 N TYR A 28 -14.022 -7.703 6.681 1.00 0.00 N ATOM 417 CA TYR A 28 -14.133 -6.861 7.868 1.00 0.00 C ATOM 418 C TYR A 28 -13.431 -5.521 7.655 1.00 0.00 C ATOM 419 O TYR A 28 -12.632 -5.087 8.486 1.00 0.00 O ATOM 420 CB TYR A 28 -13.550 -7.578 9.091 1.00 0.00 C ATOM 421 CG TYR A 28 -12.040 -7.678 9.085 1.00 0.00 C ATOM 422 CD1 TYR A 28 -11.378 -8.392 8.097 1.00 0.00 C ATOM 423 CD2 TYR A 28 -11.279 -7.056 10.065 1.00 0.00 C ATOM 424 CE1 TYR A 28 -9.999 -8.485 8.086 1.00 0.00 C ATOM 425 CE2 TYR A 28 -9.900 -7.143 10.063 1.00 0.00 C ATOM 426 CZ TYR A 28 -9.265 -7.859 9.071 1.00 0.00 C ATOM 427 OH TYR A 28 -7.892 -7.949 9.063 1.00 0.00 O ATOM 0 H TYR A 28 -13.089 -7.733 6.269 1.00 0.00 H new ATOM 0 HA TYR A 28 -15.191 -6.668 8.047 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -13.865 -7.052 9.992 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -13.970 -8.582 9.145 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -11.950 -8.883 7.324 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -11.774 -6.494 10.843 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.499 -9.045 7.310 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.323 -6.653 10.834 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.535 -7.436 8.308 1.00 0.00 H new ATOM 437 N ASN A 29 -13.739 -4.869 6.538 1.00 0.00 N ATOM 438 CA ASN A 29 -13.144 -3.577 6.214 1.00 0.00 C ATOM 439 C ASN A 29 -11.620 -3.640 6.296 1.00 0.00 C ATOM 440 O ASN A 29 -11.009 -3.038 7.179 1.00 0.00 O ATOM 441 CB ASN A 29 -13.685 -2.504 7.161 1.00 0.00 C ATOM 442 CG ASN A 29 -13.003 -1.159 6.975 1.00 0.00 C ATOM 443 OD1 ASN A 29 -12.778 -0.715 5.850 1.00 0.00 O ATOM 444 ND2 ASN A 29 -12.671 -0.507 8.083 1.00 0.00 N ATOM 0 H ASN A 29 -14.398 -5.215 5.841 1.00 0.00 H new ATOM 0 HA ASN A 29 -13.414 -3.319 5.190 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -14.757 -2.389 6.998 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.553 -2.834 8.191 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.210 0.401 8.022 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.877 -0.914 8.995 1.00 0.00 H new ATOM 451 N SER A 30 -11.013 -4.371 5.366 1.00 0.00 N ATOM 452 CA SER A 30 -9.561 -4.512 5.330 1.00 0.00 C ATOM 453 C SER A 30 -8.994 -3.956 4.028 1.00 0.00 C ATOM 454 O SER A 30 -8.660 -4.708 3.113 1.00 0.00 O ATOM 455 CB SER A 30 -9.166 -5.982 5.487 1.00 0.00 C ATOM 456 OG SER A 30 -8.886 -6.294 6.841 1.00 0.00 O ATOM 0 H SER A 30 -11.504 -4.875 4.627 1.00 0.00 H new ATOM 0 HA SER A 30 -9.144 -3.941 6.160 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.972 -6.619 5.123 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.290 -6.194 4.873 1.00 0.00 H new ATOM 0 HG SER A 30 -9.595 -6.869 7.198 1.00 0.00 H new ATOM 462 N SER A 31 -8.890 -2.632 3.952 1.00 0.00 N ATOM 463 CA SER A 31 -8.364 -1.974 2.762 1.00 0.00 C ATOM 464 C SER A 31 -9.228 -2.283 1.544 1.00 0.00 C ATOM 465 O SER A 31 -9.137 -3.365 0.963 1.00 0.00 O ATOM 466 CB SER A 31 -6.921 -2.416 2.504 1.00 0.00 C ATOM 467 OG SER A 31 -6.000 -1.528 3.113 1.00 0.00 O ATOM 0 H SER A 31 -9.163 -1.995 4.700 1.00 0.00 H new ATOM 0 HA SER A 31 -8.381 -0.898 2.934 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.771 -3.423 2.892 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.736 -2.457 1.431 1.00 0.00 H new ATOM 0 HG SER A 31 -5.086 -1.833 2.935 1.00 0.00 H new ATOM 473 N GLY A 32 -10.066 -1.325 1.159 1.00 0.00 N ATOM 474 CA GLY A 32 -10.933 -1.514 0.013 1.00 0.00 C ATOM 475 C GLY A 32 -10.358 -0.918 -1.257 1.00 0.00 C ATOM 476 O GLY A 32 -11.100 -0.494 -2.143 1.00 0.00 O ATOM 0 H GLY A 32 -10.159 -0.421 1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -11.105 -2.580 -0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -11.903 -1.060 0.217 1.00 0.00 H new ATOM 480 N LEU A 33 -9.032 -0.885 -1.345 1.00 0.00 N ATOM 481 CA LEU A 33 -8.357 -0.336 -2.516 1.00 0.00 C ATOM 482 C LEU A 33 -8.592 -1.218 -3.740 1.00 0.00 C ATOM 483 O LEU A 33 -9.136 -2.317 -3.630 1.00 0.00 O ATOM 484 CB LEU A 33 -6.858 -0.196 -2.247 1.00 0.00 C ATOM 485 CG LEU A 33 -6.253 1.153 -2.646 1.00 0.00 C ATOM 486 CD1 LEU A 33 -5.349 1.683 -1.543 1.00 0.00 C ATOM 487 CD2 LEU A 33 -5.482 1.028 -3.954 1.00 0.00 C ATOM 0 H LEU A 33 -8.404 -1.232 -0.620 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.773 0.651 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.678 -0.358 -1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.332 -0.986 -2.783 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.067 1.863 -2.793 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.929 2.642 -1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.928 1.813 -0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -4.541 0.974 -1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.059 1.997 -4.221 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.678 0.302 -3.834 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.156 0.696 -4.743 1.00 0.00 H new ATOM 499 N GLY A 34 -8.181 -0.728 -4.905 1.00 0.00 N ATOM 500 CA GLY A 34 -8.356 -1.484 -6.131 1.00 0.00 C ATOM 501 C GLY A 34 -7.044 -1.994 -6.694 1.00 0.00 C ATOM 502 O GLY A 34 -6.226 -1.217 -7.184 1.00 0.00 O ATOM 0 H GLY A 34 -7.730 0.179 -5.022 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.018 -2.329 -5.941 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -8.846 -0.855 -6.874 1.00 0.00 H new ATOM 506 N GLY A 35 -6.844 -3.307 -6.624 1.00 0.00 N ATOM 507 CA GLY A 35 -5.622 -3.900 -7.137 1.00 0.00 C ATOM 508 C GLY A 35 -5.262 -5.194 -6.430 1.00 0.00 C ATOM 509 O GLY A 35 -4.293 -5.239 -5.673 1.00 0.00 O ATOM 0 H GLY A 35 -7.506 -3.970 -6.221 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.735 -4.092 -8.204 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.803 -3.189 -7.026 1.00 0.00 H new ATOM 513 N PRO A 36 -6.034 -6.271 -6.657 1.00 0.00 N ATOM 514 CA PRO A 36 -5.784 -7.572 -6.027 1.00 0.00 C ATOM 515 C PRO A 36 -4.496 -8.217 -6.526 1.00 0.00 C ATOM 516 O PRO A 36 -3.681 -8.689 -5.734 1.00 0.00 O ATOM 517 CB PRO A 36 -6.999 -8.421 -6.436 1.00 0.00 C ATOM 518 CG PRO A 36 -8.000 -7.454 -6.976 1.00 0.00 C ATOM 519 CD PRO A 36 -7.208 -6.310 -7.537 1.00 0.00 C ATOM 0 HA PRO A 36 -5.662 -7.479 -4.948 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -6.725 -9.162 -7.187 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.402 -8.966 -5.582 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.615 -7.918 -7.747 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.676 -7.113 -6.192 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.930 -6.481 -8.577 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.768 -5.376 -7.507 1.00 0.00 H new ATOM 527 N SER A 37 -4.320 -8.239 -7.844 1.00 0.00 N ATOM 528 CA SER A 37 -3.130 -8.831 -8.449 1.00 0.00 C ATOM 529 C SER A 37 -1.859 -8.226 -7.858 1.00 0.00 C ATOM 530 O SER A 37 -0.894 -8.934 -7.576 1.00 0.00 O ATOM 531 CB SER A 37 -3.150 -8.627 -9.964 1.00 0.00 C ATOM 532 OG SER A 37 -2.687 -9.785 -10.640 1.00 0.00 O ATOM 0 H SER A 37 -4.986 -7.854 -8.514 1.00 0.00 H new ATOM 0 HA SER A 37 -3.135 -9.899 -8.232 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.164 -8.393 -10.289 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.525 -7.774 -10.228 1.00 0.00 H new ATOM 0 HG SER A 37 -2.711 -9.630 -11.607 1.00 0.00 H new ATOM 538 N ILE A 38 -1.870 -6.910 -7.670 1.00 0.00 N ATOM 539 CA ILE A 38 -0.722 -6.209 -7.110 1.00 0.00 C ATOM 540 C ILE A 38 -0.524 -6.568 -5.642 1.00 0.00 C ATOM 541 O ILE A 38 0.515 -7.108 -5.256 1.00 0.00 O ATOM 542 CB ILE A 38 -0.878 -4.685 -7.238 1.00 0.00 C ATOM 543 CG1 ILE A 38 -1.275 -4.306 -8.669 1.00 0.00 C ATOM 544 CG2 ILE A 38 0.410 -3.982 -6.833 1.00 0.00 C ATOM 545 CD1 ILE A 38 -2.655 -3.692 -8.769 1.00 0.00 C ATOM 0 H ILE A 38 -2.662 -6.308 -7.898 1.00 0.00 H new ATOM 0 HA ILE A 38 0.152 -6.525 -7.680 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.671 -4.360 -6.565 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.543 -3.603 -9.067 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.235 -5.196 -9.297 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.282 -2.904 -6.930 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.649 -4.228 -5.798 1.00 0.00 H new ATOM 0 HG23 ILE A 38 1.223 -4.310 -7.481 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.870 -3.448 -9.809 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.396 -4.402 -8.402 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.693 -2.783 -8.168 1.00 0.00 H new ATOM 557 N LYS A 39 -1.528 -6.264 -4.824 1.00 0.00 N ATOM 558 CA LYS A 39 -1.466 -6.554 -3.395 1.00 0.00 C ATOM 559 C LYS A 39 -1.005 -7.988 -3.147 1.00 0.00 C ATOM 560 O LYS A 39 -0.396 -8.286 -2.119 1.00 0.00 O ATOM 561 CB LYS A 39 -2.834 -6.320 -2.748 1.00 0.00 C ATOM 562 CG LYS A 39 -2.817 -5.258 -1.661 1.00 0.00 C ATOM 563 CD LYS A 39 -2.640 -5.873 -0.282 1.00 0.00 C ATOM 564 CE LYS A 39 -2.915 -4.862 0.819 1.00 0.00 C ATOM 565 NZ LYS A 39 -1.933 -3.743 0.805 1.00 0.00 N ATOM 0 H LYS A 39 -2.394 -5.817 -5.126 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.739 -5.880 -2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.547 -6.028 -3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.191 -7.258 -2.323 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.008 -4.553 -1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.747 -4.691 -1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.313 -6.723 -0.173 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.624 -6.255 -0.181 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.922 -4.462 0.701 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.882 -5.362 1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.156 -3.076 1.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.974 -4.121 0.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.982 -3.249 -0.109 1.00 0.00 H new ATOM 579 N ASP A 40 -1.296 -8.872 -4.098 1.00 0.00 N ATOM 580 CA ASP A 40 -0.906 -10.271 -3.981 1.00 0.00 C ATOM 581 C ASP A 40 0.507 -10.486 -4.508 1.00 0.00 C ATOM 582 O ASP A 40 1.210 -11.397 -4.073 1.00 0.00 O ATOM 583 CB ASP A 40 -1.891 -11.163 -4.737 1.00 0.00 C ATOM 584 CG ASP A 40 -3.174 -11.394 -3.963 1.00 0.00 C ATOM 585 OD1 ASP A 40 -3.135 -11.330 -2.715 1.00 0.00 O ATOM 586 OD2 ASP A 40 -4.218 -11.638 -4.604 1.00 0.00 O ATOM 0 H ASP A 40 -1.799 -8.644 -4.955 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.924 -10.541 -2.925 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -2.127 -10.706 -5.698 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.419 -12.123 -4.948 1.00 0.00 H new ATOM 591 N LYS A 41 0.924 -9.633 -5.437 1.00 0.00 N ATOM 592 CA LYS A 41 2.259 -9.724 -6.006 1.00 0.00 C ATOM 593 C LYS A 41 3.294 -9.201 -5.015 1.00 0.00 C ATOM 594 O LYS A 41 4.492 -9.446 -5.162 1.00 0.00 O ATOM 595 CB LYS A 41 2.334 -8.938 -7.317 1.00 0.00 C ATOM 596 CG LYS A 41 2.889 -9.748 -8.479 1.00 0.00 C ATOM 597 CD LYS A 41 2.180 -9.413 -9.784 1.00 0.00 C ATOM 598 CE LYS A 41 1.451 -10.622 -10.350 1.00 0.00 C ATOM 599 NZ LYS A 41 0.212 -10.931 -9.583 1.00 0.00 N ATOM 0 H LYS A 41 0.356 -8.872 -5.810 1.00 0.00 H new ATOM 0 HA LYS A 41 2.476 -10.771 -6.216 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.337 -8.582 -7.576 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.958 -8.057 -7.168 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.956 -9.552 -8.583 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.779 -10.812 -8.267 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.469 -8.604 -9.615 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.907 -9.052 -10.512 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.196 -10.437 -11.393 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.114 -11.487 -10.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.362 -11.786 -9.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.018 -10.132 -8.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.575 -11.090 -10.244 1.00 0.00 H new ATOM 613 N TYR A 42 2.819 -8.481 -3.999 1.00 0.00 N ATOM 614 CA TYR A 42 3.704 -7.928 -2.976 1.00 0.00 C ATOM 615 C TYR A 42 3.019 -7.918 -1.612 1.00 0.00 C ATOM 616 O TYR A 42 2.353 -6.911 -1.292 1.00 0.00 O ATOM 617 CB TYR A 42 4.140 -6.506 -3.346 1.00 0.00 C ATOM 618 CG TYR A 42 4.248 -6.271 -4.835 1.00 0.00 C ATOM 619 CD1 TYR A 42 3.138 -5.891 -5.576 1.00 0.00 C ATOM 620 CD2 TYR A 42 5.457 -6.432 -5.501 1.00 0.00 C ATOM 621 CE1 TYR A 42 3.225 -5.679 -6.936 1.00 0.00 C ATOM 622 CE2 TYR A 42 5.554 -6.221 -6.863 1.00 0.00 C ATOM 623 CZ TYR A 42 4.435 -5.845 -7.576 1.00 0.00 C ATOM 624 OH TYR A 42 4.526 -5.634 -8.933 1.00 0.00 O ATOM 625 OXT TYR A 42 3.153 -8.919 -0.877 1.00 0.00 O ATOM 0 H TYR A 42 1.831 -8.268 -3.863 1.00 0.00 H new ATOM 0 HA TYR A 42 4.587 -8.565 -2.921 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.427 -5.796 -2.926 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.105 -6.300 -2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.189 -5.759 -5.079 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.335 -6.727 -4.945 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.350 -5.385 -7.497 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.501 -6.350 -7.366 1.00 0.00 H new ATOM 0 HH TYR A 42 5.447 -5.792 -9.228 1.00 0.00 H new TER 635 TYR A 42