USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 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 41 LYS NZ :NH3+ -168:sc= 1.57 (180deg=0.772!) USER MOD Set 1.2: A 42 TYR OH : rot 180:sc= -0.304 USER MOD Set 2.1: A 29 ASN : amide:sc= 0.955 K(o=2.2,f=0.44) USER MOD Set 2.2: A 31 SER OG : rot 104:sc= 1.23 USER MOD Single : A 1 ALA N :NH3+ -138:sc= 0.0869 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 9 HIS : no HD1:sc= -0.992 X(o=-0.99,f=-0.67) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.783 K(o=-0.78,f=-2!) USER MOD Single : A 19 ASN : amide:sc= -0.179 K(o=-0.18,f=-1.5!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0269) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -37.345 34.400 1.618 1.00 0.00 N ATOM 2 CA ALA A 1 -35.973 33.929 1.941 1.00 0.00 C ATOM 3 C ALA A 1 -34.926 34.725 1.172 1.00 0.00 C ATOM 4 O ALA A 1 -35.250 35.690 0.480 1.00 0.00 O ATOM 5 CB ALA A 1 -35.839 32.444 1.630 1.00 0.00 C ATOM 0 H1 ALA A 1 -37.910 34.446 2.490 1.00 0.00 H new ATOM 0 H2 ALA A 1 -37.295 35.345 1.187 1.00 0.00 H new ATOM 0 H3 ALA A 1 -37.791 33.739 0.951 1.00 0.00 H new ATOM 0 HA ALA A 1 -35.803 34.085 3.006 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -34.829 32.111 1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -36.558 31.881 2.225 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -36.033 32.275 0.571 1.00 0.00 H new ATOM 13 N ILE A 2 -33.668 34.314 1.299 1.00 0.00 N ATOM 14 CA ILE A 2 -32.572 34.990 0.616 1.00 0.00 C ATOM 15 C ILE A 2 -32.262 34.321 -0.719 1.00 0.00 C ATOM 16 O ILE A 2 -32.307 33.097 -0.837 1.00 0.00 O ATOM 17 CB ILE A 2 -31.294 35.005 1.478 1.00 0.00 C ATOM 18 CG1 ILE A 2 -31.607 35.507 2.890 1.00 0.00 C ATOM 19 CG2 ILE A 2 -30.225 35.870 0.828 1.00 0.00 C ATOM 20 CD1 ILE A 2 -31.005 34.650 3.983 1.00 0.00 C ATOM 0 H ILE A 2 -33.383 33.517 1.868 1.00 0.00 H new ATOM 0 HA ILE A 2 -32.894 36.016 0.441 1.00 0.00 H new ATOM 0 HB ILE A 2 -30.914 33.986 1.552 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -31.238 36.527 2.994 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -32.688 35.544 3.022 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -29.329 35.870 1.449 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -29.983 35.471 -0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -30.595 36.890 0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -31.267 35.065 4.956 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -31.393 33.635 3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -29.920 34.633 3.876 1.00 0.00 H new ATOM 32 N GLY A 3 -31.948 35.134 -1.724 1.00 0.00 N ATOM 33 CA GLY A 3 -31.635 34.602 -3.037 1.00 0.00 C ATOM 34 C GLY A 3 -30.157 34.310 -3.208 1.00 0.00 C ATOM 35 O GLY A 3 -29.534 34.766 -4.167 1.00 0.00 O ATOM 0 H GLY A 3 -31.905 36.151 -1.652 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -32.204 33.687 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -31.952 35.314 -3.799 1.00 0.00 H new ATOM 39 N ASN A 4 -29.593 33.550 -2.275 1.00 0.00 N ATOM 40 CA ASN A 4 -28.179 33.199 -2.328 1.00 0.00 C ATOM 41 C ASN A 4 -27.994 31.752 -2.778 1.00 0.00 C ATOM 42 O ASN A 4 -27.492 31.492 -3.871 1.00 0.00 O ATOM 43 CB ASN A 4 -27.530 33.408 -0.957 1.00 0.00 C ATOM 44 CG ASN A 4 -26.242 34.202 -1.043 1.00 0.00 C ATOM 45 OD1 ASN A 4 -25.174 33.650 -1.306 1.00 0.00 O ATOM 46 ND2 ASN A 4 -26.337 35.509 -0.821 1.00 0.00 N ATOM 0 H ASN A 4 -30.093 33.166 -1.474 1.00 0.00 H new ATOM 0 HA ASN A 4 -27.694 33.850 -3.055 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -28.230 33.926 -0.302 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -27.326 32.438 -0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -25.504 36.096 -0.866 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -27.243 35.925 -0.606 1.00 0.00 H new ATOM 53 N MET A 5 -28.399 30.815 -1.925 1.00 0.00 N ATOM 54 CA MET A 5 -28.281 29.396 -2.223 1.00 0.00 C ATOM 55 C MET A 5 -28.785 29.086 -3.634 1.00 0.00 C ATOM 56 O MET A 5 -29.939 29.359 -3.966 1.00 0.00 O ATOM 57 CB MET A 5 -29.047 28.577 -1.173 1.00 0.00 C ATOM 58 CG MET A 5 -29.891 27.447 -1.744 1.00 0.00 C ATOM 59 SD MET A 5 -30.784 26.534 -0.470 1.00 0.00 S ATOM 60 CE MET A 5 -32.263 26.065 -1.363 1.00 0.00 C ATOM 0 H MET A 5 -28.814 31.018 -1.016 1.00 0.00 H new ATOM 0 HA MET A 5 -27.228 29.118 -2.184 1.00 0.00 H new ATOM 0 HB2 MET A 5 -28.332 28.157 -0.466 1.00 0.00 H new ATOM 0 HB3 MET A 5 -29.695 29.248 -0.610 1.00 0.00 H new ATOM 0 HG2 MET A 5 -30.604 27.857 -2.459 1.00 0.00 H new ATOM 0 HG3 MET A 5 -29.247 26.760 -2.294 1.00 0.00 H new ATOM 0 HE1 MET A 5 -32.918 25.492 -0.707 1.00 0.00 H new ATOM 0 HE2 MET A 5 -32.783 26.961 -1.702 1.00 0.00 H new ATOM 0 HE3 MET A 5 -31.990 25.456 -2.225 1.00 0.00 H new ATOM 70 N GLU A 6 -27.911 28.518 -4.458 1.00 0.00 N ATOM 71 CA GLU A 6 -28.265 28.173 -5.831 1.00 0.00 C ATOM 72 C GLU A 6 -27.725 26.795 -6.204 1.00 0.00 C ATOM 73 O GLU A 6 -27.434 26.528 -7.370 1.00 0.00 O ATOM 74 CB GLU A 6 -27.724 29.229 -6.797 1.00 0.00 C ATOM 75 CG GLU A 6 -28.782 30.200 -7.295 1.00 0.00 C ATOM 76 CD GLU A 6 -28.349 30.945 -8.542 1.00 0.00 C ATOM 77 OE1 GLU A 6 -28.278 30.313 -9.617 1.00 0.00 O ATOM 78 OE2 GLU A 6 -28.083 32.161 -8.444 1.00 0.00 O ATOM 0 H GLU A 6 -26.952 28.287 -4.199 1.00 0.00 H new ATOM 0 HA GLU A 6 -29.352 28.146 -5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -26.932 29.791 -6.301 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -27.271 28.728 -7.653 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -29.702 29.654 -7.504 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -29.010 30.919 -6.508 1.00 0.00 H new ATOM 85 N GLN A 7 -27.592 25.925 -5.208 1.00 0.00 N ATOM 86 CA GLN A 7 -27.086 24.579 -5.432 1.00 0.00 C ATOM 87 C GLN A 7 -28.235 23.593 -5.638 1.00 0.00 C ATOM 88 O GLN A 7 -29.386 23.893 -5.317 1.00 0.00 O ATOM 89 CB GLN A 7 -26.221 24.144 -4.249 1.00 0.00 C ATOM 90 CG GLN A 7 -24.763 23.917 -4.613 1.00 0.00 C ATOM 91 CD GLN A 7 -23.935 25.183 -4.515 1.00 0.00 C ATOM 92 OE1 GLN A 7 -24.385 26.263 -4.901 1.00 0.00 O ATOM 93 NE2 GLN A 7 -22.720 25.058 -3.999 1.00 0.00 N ATOM 0 H GLN A 7 -27.828 26.130 -4.237 1.00 0.00 H new ATOM 0 HA GLN A 7 -26.477 24.585 -6.336 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -26.278 24.903 -3.469 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -26.630 23.225 -3.829 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -24.341 23.159 -3.953 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -24.702 23.525 -5.628 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -22.388 24.144 -3.692 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -22.117 25.876 -3.909 1.00 0.00 H new ATOM 102 N PRO A 8 -27.939 22.400 -6.180 1.00 0.00 N ATOM 103 CA PRO A 8 -28.952 21.372 -6.429 1.00 0.00 C ATOM 104 C PRO A 8 -29.353 20.631 -5.156 1.00 0.00 C ATOM 105 O PRO A 8 -29.079 19.441 -5.004 1.00 0.00 O ATOM 106 CB PRO A 8 -28.250 20.426 -7.401 1.00 0.00 C ATOM 107 CG PRO A 8 -26.805 20.541 -7.059 1.00 0.00 C ATOM 108 CD PRO A 8 -26.592 21.959 -6.594 1.00 0.00 C ATOM 0 HA PRO A 8 -29.881 21.793 -6.813 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -28.605 19.402 -7.284 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -28.436 20.711 -8.436 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -26.532 19.831 -6.278 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -26.182 20.318 -7.925 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -25.884 22.007 -5.767 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -26.193 22.586 -7.392 1.00 0.00 H new ATOM 116 N HIS A 9 -30.006 21.346 -4.245 1.00 0.00 N ATOM 117 CA HIS A 9 -30.447 20.758 -2.985 1.00 0.00 C ATOM 118 C HIS A 9 -31.809 20.089 -3.145 1.00 0.00 C ATOM 119 O HIS A 9 -32.824 20.602 -2.675 1.00 0.00 O ATOM 120 CB HIS A 9 -30.514 21.829 -1.894 1.00 0.00 C ATOM 121 CG HIS A 9 -29.172 22.354 -1.489 1.00 0.00 C ATOM 122 ND1 HIS A 9 -28.999 23.288 -0.490 1.00 0.00 N ATOM 123 CD2 HIS A 9 -27.932 22.070 -1.955 1.00 0.00 C ATOM 124 CE1 HIS A 9 -27.712 23.556 -0.359 1.00 0.00 C ATOM 125 NE2 HIS A 9 -27.043 22.831 -1.235 1.00 0.00 N ATOM 0 H HIS A 9 -30.241 22.332 -4.356 1.00 0.00 H new ATOM 0 HA HIS A 9 -29.722 19.998 -2.693 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -31.128 22.658 -2.247 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -31.012 21.413 -1.018 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -27.688 21.375 -2.745 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -27.280 24.251 0.346 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -26.030 22.835 -1.358 1.00 0.00 H new ATOM 134 N MET A 10 -31.822 18.941 -3.813 1.00 0.00 N ATOM 135 CA MET A 10 -33.054 18.199 -4.038 1.00 0.00 C ATOM 136 C MET A 10 -33.335 17.247 -2.882 1.00 0.00 C ATOM 137 O MET A 10 -33.837 17.654 -1.834 1.00 0.00 O ATOM 138 CB MET A 10 -32.978 17.441 -5.368 1.00 0.00 C ATOM 139 CG MET A 10 -33.101 18.341 -6.587 1.00 0.00 C ATOM 140 SD MET A 10 -33.964 17.543 -7.955 1.00 0.00 S ATOM 141 CE MET A 10 -34.784 18.948 -8.703 1.00 0.00 C ATOM 0 H MET A 10 -30.990 18.504 -4.209 1.00 0.00 H new ATOM 0 HA MET A 10 -33.881 18.907 -4.091 1.00 0.00 H new ATOM 0 HB2 MET A 10 -32.031 16.904 -5.417 1.00 0.00 H new ATOM 0 HB3 MET A 10 -33.771 16.693 -5.397 1.00 0.00 H new ATOM 0 HG2 MET A 10 -33.632 19.252 -6.309 1.00 0.00 H new ATOM 0 HG3 MET A 10 -32.105 18.640 -6.915 1.00 0.00 H new ATOM 0 HE1 MET A 10 -35.361 18.616 -9.566 1.00 0.00 H new ATOM 0 HE2 MET A 10 -35.452 19.409 -7.976 1.00 0.00 H new ATOM 0 HE3 MET A 10 -34.039 19.676 -9.023 1.00 0.00 H new ATOM 151 N ASP A 11 -33.011 15.984 -3.081 1.00 0.00 N ATOM 152 CA ASP A 11 -33.223 14.962 -2.062 1.00 0.00 C ATOM 153 C ASP A 11 -31.971 14.109 -1.877 1.00 0.00 C ATOM 154 O ASP A 11 -32.022 12.882 -1.968 1.00 0.00 O ATOM 155 CB ASP A 11 -34.412 14.076 -2.439 1.00 0.00 C ATOM 156 CG ASP A 11 -35.133 13.527 -1.223 1.00 0.00 C ATOM 157 OD1 ASP A 11 -35.963 14.259 -0.645 1.00 0.00 O ATOM 158 OD2 ASP A 11 -34.865 12.366 -0.848 1.00 0.00 O ATOM 0 H ASP A 11 -32.596 15.634 -3.945 1.00 0.00 H new ATOM 0 HA ASP A 11 -33.439 15.463 -1.118 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -35.113 14.651 -3.044 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -34.063 13.248 -3.056 1.00 0.00 H new ATOM 163 N SER A 12 -30.847 14.767 -1.616 1.00 0.00 N ATOM 164 CA SER A 12 -29.581 14.071 -1.417 1.00 0.00 C ATOM 165 C SER A 12 -29.671 13.106 -0.239 1.00 0.00 C ATOM 166 O SER A 12 -29.775 13.525 0.912 1.00 0.00 O ATOM 167 CB SER A 12 -28.454 15.078 -1.181 1.00 0.00 C ATOM 168 OG SER A 12 -27.211 14.421 -1.002 1.00 0.00 O ATOM 0 H SER A 12 -30.787 15.782 -1.537 1.00 0.00 H new ATOM 0 HA SER A 12 -29.364 13.497 -2.318 1.00 0.00 H new ATOM 0 HB2 SER A 12 -28.389 15.761 -2.028 1.00 0.00 H new ATOM 0 HB3 SER A 12 -28.680 15.681 -0.302 1.00 0.00 H new ATOM 0 HG SER A 12 -26.507 15.087 -0.855 1.00 0.00 H new ATOM 174 N ARG A 13 -29.632 11.811 -0.538 1.00 0.00 N ATOM 175 CA ARG A 13 -29.712 10.785 0.497 1.00 0.00 C ATOM 176 C ARG A 13 -28.333 10.208 0.820 1.00 0.00 C ATOM 177 O ARG A 13 -28.185 9.448 1.775 1.00 0.00 O ATOM 178 CB ARG A 13 -30.652 9.661 0.058 1.00 0.00 C ATOM 179 CG ARG A 13 -32.095 10.107 -0.123 1.00 0.00 C ATOM 180 CD ARG A 13 -33.069 9.024 0.313 1.00 0.00 C ATOM 181 NE ARG A 13 -34.318 9.073 -0.447 1.00 0.00 N ATOM 182 CZ ARG A 13 -34.446 8.623 -1.692 1.00 0.00 C ATOM 183 NH1 ARG A 13 -33.409 8.085 -2.321 1.00 0.00 N ATOM 184 NH2 ARG A 13 -35.616 8.706 -2.310 1.00 0.00 N ATOM 0 H ARG A 13 -29.546 11.447 -1.487 1.00 0.00 H new ATOM 0 HA ARG A 13 -30.105 11.255 1.399 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -30.290 9.242 -0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -30.618 8.861 0.798 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -32.273 11.013 0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -32.272 10.358 -1.169 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -32.605 8.046 0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -33.286 9.138 1.375 1.00 0.00 H new ATOM 0 HE ARG A 13 -35.139 9.476 0.004 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -32.507 8.015 -1.850 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -33.514 7.742 -3.276 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -36.418 9.115 -1.831 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -35.714 8.361 -3.265 1.00 0.00 H new ATOM 198 N ILE A 14 -27.329 10.577 0.021 1.00 0.00 N ATOM 199 CA ILE A 14 -25.961 10.100 0.219 1.00 0.00 C ATOM 200 C ILE A 14 -25.920 8.595 0.502 1.00 0.00 C ATOM 201 O ILE A 14 -26.928 7.900 0.366 1.00 0.00 O ATOM 202 CB ILE A 14 -25.257 10.888 1.352 1.00 0.00 C ATOM 203 CG1 ILE A 14 -23.788 11.130 0.997 1.00 0.00 C ATOM 204 CG2 ILE A 14 -25.370 10.176 2.696 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.305 12.522 1.333 1.00 0.00 C ATOM 0 H ILE A 14 -27.440 11.208 -0.773 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.420 10.276 -0.711 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.764 11.848 1.448 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -23.171 10.403 1.525 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.647 10.953 -0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -24.863 10.763 3.462 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -26.421 10.064 2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -24.907 9.192 2.627 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.256 12.620 1.054 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.897 13.255 0.784 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -23.413 12.696 2.404 1.00 0.00 H new ATOM 217 N GLY A 15 -24.751 8.098 0.894 1.00 0.00 N ATOM 218 CA GLY A 15 -24.603 6.690 1.187 1.00 0.00 C ATOM 219 C GLY A 15 -23.557 6.013 0.324 1.00 0.00 C ATOM 220 O GLY A 15 -23.496 4.785 0.268 1.00 0.00 O ATOM 0 H GLY A 15 -23.902 8.651 1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.334 6.569 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.562 6.192 1.044 1.00 0.00 H new ATOM 224 N TRP A 16 -22.732 6.806 -0.352 1.00 0.00 N ATOM 225 CA TRP A 16 -21.686 6.259 -1.210 1.00 0.00 C ATOM 226 C TRP A 16 -20.869 5.216 -0.457 1.00 0.00 C ATOM 227 O TRP A 16 -20.583 4.134 -0.976 1.00 0.00 O ATOM 228 CB TRP A 16 -20.770 7.360 -1.751 1.00 0.00 C ATOM 229 CG TRP A 16 -20.278 8.309 -0.704 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.012 9.246 -0.048 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.941 8.418 -0.201 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.221 9.933 0.841 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.943 9.443 0.764 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.743 7.749 -0.470 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.796 9.814 1.460 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.604 8.119 0.221 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.636 9.142 1.176 1.00 0.00 C ATOM 0 H TRP A 16 -22.767 7.825 -0.323 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.173 5.781 -2.060 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.913 6.898 -2.240 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.307 7.923 -2.514 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.066 9.425 -0.203 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.533 10.684 1.457 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.708 6.958 -1.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.819 10.603 2.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.673 7.610 0.020 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.729 9.407 1.699 1.00 0.00 H new ATOM 248 N LEU A 17 -20.520 5.545 0.780 1.00 0.00 N ATOM 249 CA LEU A 17 -19.760 4.634 1.628 1.00 0.00 C ATOM 250 C LEU A 17 -20.593 3.399 1.944 1.00 0.00 C ATOM 251 O LEU A 17 -20.067 2.342 2.294 1.00 0.00 O ATOM 252 CB LEU A 17 -19.348 5.327 2.927 1.00 0.00 C ATOM 253 CG LEU A 17 -18.428 6.536 2.745 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.931 7.721 3.553 1.00 0.00 C ATOM 255 CD2 LEU A 17 -17.001 6.186 3.138 1.00 0.00 C ATOM 0 H LEU A 17 -20.751 6.436 1.219 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.860 4.333 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.248 5.648 3.452 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.848 4.600 3.567 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.435 6.815 1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.262 8.570 3.409 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.934 7.989 3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.958 7.456 4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.362 7.058 3.002 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.977 5.878 4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.641 5.371 2.511 1.00 0.00 H new ATOM 267 N HIS A 18 -21.900 3.557 1.807 1.00 0.00 N ATOM 268 CA HIS A 18 -22.852 2.498 2.058 1.00 0.00 C ATOM 269 C HIS A 18 -23.190 1.754 0.769 1.00 0.00 C ATOM 270 O HIS A 18 -24.214 1.077 0.678 1.00 0.00 O ATOM 271 CB HIS A 18 -24.108 3.106 2.659 1.00 0.00 C ATOM 272 CG HIS A 18 -23.853 3.890 3.910 1.00 0.00 C ATOM 273 ND1 HIS A 18 -22.991 4.965 3.962 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.351 3.748 5.161 1.00 0.00 C ATOM 275 CE1 HIS A 18 -22.966 5.448 5.190 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.782 4.730 5.937 1.00 0.00 N ATOM 0 H HIS A 18 -22.329 4.435 1.515 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.417 1.779 2.752 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.576 3.757 1.921 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.819 2.309 2.878 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.062 3.003 5.488 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.377 6.289 5.526 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -23.962 4.879 6.930 1.00 0.00 H new ATOM 285 N ASN A 19 -22.317 1.890 -0.221 1.00 0.00 N ATOM 286 CA ASN A 19 -22.502 1.241 -1.510 1.00 0.00 C ATOM 287 C ASN A 19 -21.261 0.436 -1.872 1.00 0.00 C ATOM 288 O ASN A 19 -21.345 -0.754 -2.181 1.00 0.00 O ATOM 289 CB ASN A 19 -22.781 2.287 -2.590 1.00 0.00 C ATOM 290 CG ASN A 19 -23.984 1.940 -3.442 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.431 0.794 -3.470 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.514 2.933 -4.146 1.00 0.00 N ATOM 0 H ASN A 19 -21.467 2.449 -0.153 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.355 0.566 -1.445 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -22.942 3.256 -2.118 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.904 2.386 -3.230 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -25.325 2.761 -4.740 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -24.110 3.868 -4.092 1.00 0.00 H new ATOM 299 N LEU A 20 -20.107 1.094 -1.823 1.00 0.00 N ATOM 300 CA LEU A 20 -18.842 0.443 -2.138 1.00 0.00 C ATOM 301 C LEU A 20 -18.596 -0.740 -1.206 1.00 0.00 C ATOM 302 O LEU A 20 -17.929 -1.705 -1.576 1.00 0.00 O ATOM 303 CB LEU A 20 -17.685 1.438 -2.036 1.00 0.00 C ATOM 304 CG LEU A 20 -17.644 2.253 -0.744 1.00 0.00 C ATOM 305 CD1 LEU A 20 -17.180 1.391 0.421 1.00 0.00 C ATOM 306 CD2 LEU A 20 -16.742 3.467 -0.908 1.00 0.00 C ATOM 0 H LEU A 20 -20.023 2.078 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.899 0.074 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.747 0.892 -2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.742 2.126 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.653 2.603 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -17.158 1.991 1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.869 0.556 0.553 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -16.181 1.008 0.215 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -16.725 4.036 0.022 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -15.731 3.139 -1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.123 4.097 -1.712 1.00 0.00 H new ATOM 318 N GLY A 21 -19.142 -0.656 0.005 1.00 0.00 N ATOM 319 CA GLY A 21 -18.971 -1.727 0.968 1.00 0.00 C ATOM 320 C GLY A 21 -19.625 -3.017 0.515 1.00 0.00 C ATOM 321 O GLY A 21 -19.102 -4.105 0.757 1.00 0.00 O ATOM 0 H GLY A 21 -19.698 0.133 0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.907 -1.899 1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.395 -1.423 1.925 1.00 0.00 H new ATOM 325 N ASP A 22 -20.770 -2.896 -0.147 1.00 0.00 N ATOM 326 CA ASP A 22 -21.497 -4.059 -0.638 1.00 0.00 C ATOM 327 C ASP A 22 -20.857 -4.598 -1.914 1.00 0.00 C ATOM 328 O ASP A 22 -20.802 -5.809 -2.128 1.00 0.00 O ATOM 329 CB ASP A 22 -22.964 -3.699 -0.896 1.00 0.00 C ATOM 330 CG ASP A 22 -23.913 -4.467 0.002 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.717 -5.690 0.167 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.853 -3.846 0.541 1.00 0.00 O ATOM 0 H ASP A 22 -21.215 -2.002 -0.356 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.453 -4.836 0.125 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.106 -2.630 -0.740 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.208 -3.904 -1.938 1.00 0.00 H new ATOM 337 N GLN A 23 -20.376 -3.690 -2.757 1.00 0.00 N ATOM 338 CA GLN A 23 -19.739 -4.072 -4.011 1.00 0.00 C ATOM 339 C GLN A 23 -18.539 -4.979 -3.758 1.00 0.00 C ATOM 340 O GLN A 23 -18.368 -6.001 -4.422 1.00 0.00 O ATOM 341 CB GLN A 23 -19.298 -2.829 -4.786 1.00 0.00 C ATOM 342 CG GLN A 23 -20.445 -1.900 -5.151 1.00 0.00 C ATOM 343 CD GLN A 23 -21.224 -2.382 -6.358 1.00 0.00 C ATOM 344 OE1 GLN A 23 -22.232 -3.074 -6.223 1.00 0.00 O ATOM 345 NE2 GLN A 23 -20.759 -2.017 -7.547 1.00 0.00 N ATOM 0 H GLN A 23 -20.416 -2.684 -2.594 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.469 -4.621 -4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -18.571 -2.278 -4.189 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -18.790 -3.141 -5.698 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.120 -1.810 -4.300 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -20.051 -0.904 -5.352 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -19.919 -1.442 -7.612 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -21.242 -2.311 -8.396 1.00 0.00 H new ATOM 354 N ILE A 24 -17.711 -4.597 -2.790 1.00 0.00 N ATOM 355 CA ILE A 24 -16.528 -5.374 -2.443 1.00 0.00 C ATOM 356 C ILE A 24 -16.906 -6.634 -1.674 1.00 0.00 C ATOM 357 O ILE A 24 -16.636 -7.751 -2.117 1.00 0.00 O ATOM 358 CB ILE A 24 -15.540 -4.546 -1.596 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.224 -3.222 -2.293 1.00 0.00 C ATOM 360 CG2 ILE A 24 -14.263 -5.335 -1.342 1.00 0.00 C ATOM 361 CD1 ILE A 24 -14.489 -3.390 -3.604 1.00 0.00 C ATOM 0 H ILE A 24 -17.839 -3.753 -2.232 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.046 -5.653 -3.380 1.00 0.00 H new ATOM 0 HB ILE A 24 -16.005 -4.329 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -16.155 -2.685 -2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -14.624 -2.604 -1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.578 -4.735 -0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.503 -6.254 -0.807 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.792 -5.582 -2.294 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.298 -2.410 -4.042 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.542 -3.899 -3.427 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -15.097 -3.982 -4.289 1.00 0.00 H new ATOM 373 N GLY A 25 -17.529 -6.446 -0.516 1.00 0.00 N ATOM 374 CA GLY A 25 -17.933 -7.573 0.302 1.00 0.00 C ATOM 375 C GLY A 25 -16.754 -8.283 0.929 1.00 0.00 C ATOM 376 O GLY A 25 -16.173 -9.191 0.334 1.00 0.00 O ATOM 0 H GLY A 25 -17.762 -5.531 -0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.604 -7.226 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.495 -8.279 -0.309 1.00 0.00 H new ATOM 380 N LYS A 26 -16.407 -7.867 2.134 1.00 0.00 N ATOM 381 CA LYS A 26 -15.292 -8.459 2.864 1.00 0.00 C ATOM 382 C LYS A 26 -15.739 -8.933 4.246 1.00 0.00 C ATOM 383 O LYS A 26 -15.647 -8.192 5.225 1.00 0.00 O ATOM 384 CB LYS A 26 -14.149 -7.448 2.999 1.00 0.00 C ATOM 385 CG LYS A 26 -12.835 -7.931 2.407 1.00 0.00 C ATOM 386 CD LYS A 26 -11.954 -6.768 1.985 1.00 0.00 C ATOM 387 CE LYS A 26 -10.658 -7.250 1.353 1.00 0.00 C ATOM 388 NZ LYS A 26 -9.515 -7.184 2.306 1.00 0.00 N ATOM 0 H LYS A 26 -16.883 -7.116 2.634 1.00 0.00 H new ATOM 0 HA LYS A 26 -14.937 -9.322 2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.438 -6.518 2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -14.000 -7.220 4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.307 -8.542 3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.035 -8.568 1.546 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.494 -6.140 1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.728 -6.148 2.853 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.783 -8.276 1.007 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.434 -6.643 0.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.651 -7.521 1.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.379 -6.201 2.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.716 -7.784 3.132 1.00 0.00 H new ATOM 402 N PRO A 27 -16.231 -10.180 4.342 1.00 0.00 N ATOM 403 CA PRO A 27 -16.695 -10.750 5.612 1.00 0.00 C ATOM 404 C PRO A 27 -15.633 -10.672 6.704 1.00 0.00 C ATOM 405 O PRO A 27 -15.813 -9.980 7.708 1.00 0.00 O ATOM 406 CB PRO A 27 -17.000 -12.209 5.263 1.00 0.00 C ATOM 407 CG PRO A 27 -17.258 -12.205 3.795 1.00 0.00 C ATOM 408 CD PRO A 27 -16.377 -11.129 3.223 1.00 0.00 C ATOM 0 HA PRO A 27 -17.553 -10.208 6.010 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -16.162 -12.859 5.515 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -17.865 -12.575 5.815 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -17.025 -13.175 3.355 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.308 -12.003 3.584 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -15.413 -11.526 2.904 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -16.832 -10.657 2.352 1.00 0.00 H new ATOM 416 N TYR A 28 -14.527 -11.384 6.505 1.00 0.00 N ATOM 417 CA TYR A 28 -13.435 -11.395 7.477 1.00 0.00 C ATOM 418 C TYR A 28 -12.389 -12.442 7.107 1.00 0.00 C ATOM 419 O TYR A 28 -12.248 -13.462 7.783 1.00 0.00 O ATOM 420 CB TYR A 28 -13.969 -11.667 8.890 1.00 0.00 C ATOM 421 CG TYR A 28 -15.144 -12.620 8.929 1.00 0.00 C ATOM 422 CD1 TYR A 28 -15.207 -13.718 8.077 1.00 0.00 C ATOM 423 CD2 TYR A 28 -16.192 -12.422 9.820 1.00 0.00 C ATOM 424 CE1 TYR A 28 -16.281 -14.588 8.112 1.00 0.00 C ATOM 425 CE2 TYR A 28 -17.269 -13.289 9.861 1.00 0.00 C ATOM 426 CZ TYR A 28 -17.307 -14.369 9.006 1.00 0.00 C ATOM 427 OH TYR A 28 -18.377 -15.234 9.044 1.00 0.00 O ATOM 0 H TYR A 28 -14.362 -11.961 5.680 1.00 0.00 H new ATOM 0 HA TYR A 28 -12.965 -10.412 7.462 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -13.163 -12.075 9.500 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.266 -10.721 9.344 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -14.404 -13.894 7.377 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -16.165 -11.577 10.492 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -16.316 -15.435 7.442 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -18.076 -13.120 10.559 1.00 0.00 H new ATOM 0 HH TYR A 28 -19.012 -14.939 9.730 1.00 0.00 H new ATOM 437 N ASN A 29 -11.655 -12.183 6.028 1.00 0.00 N ATOM 438 CA ASN A 29 -10.617 -13.100 5.567 1.00 0.00 C ATOM 439 C ASN A 29 -11.161 -14.522 5.441 1.00 0.00 C ATOM 440 O ASN A 29 -11.122 -15.299 6.395 1.00 0.00 O ATOM 441 CB ASN A 29 -9.429 -13.068 6.529 1.00 0.00 C ATOM 442 CG ASN A 29 -8.366 -14.097 6.191 1.00 0.00 C ATOM 443 OD1 ASN A 29 -8.198 -14.473 5.031 1.00 0.00 O ATOM 444 ND2 ASN A 29 -7.643 -14.558 7.205 1.00 0.00 N ATOM 0 H ASN A 29 -11.760 -11.345 5.456 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.285 -12.778 4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.983 -12.074 6.514 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.786 -13.242 7.544 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.914 -15.252 7.038 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.816 -14.218 8.151 1.00 0.00 H new ATOM 451 N SER A 30 -11.669 -14.853 4.258 1.00 0.00 N ATOM 452 CA SER A 30 -12.222 -16.178 4.007 1.00 0.00 C ATOM 453 C SER A 30 -11.163 -17.110 3.425 1.00 0.00 C ATOM 454 O SER A 30 -11.374 -17.738 2.389 1.00 0.00 O ATOM 455 CB SER A 30 -13.416 -16.081 3.054 1.00 0.00 C ATOM 456 OG SER A 30 -13.060 -15.411 1.857 1.00 0.00 O ATOM 0 H SER A 30 -11.709 -14.221 3.458 1.00 0.00 H new ATOM 0 HA SER A 30 -12.557 -16.592 4.958 1.00 0.00 H new ATOM 0 HB2 SER A 30 -13.781 -17.081 2.820 1.00 0.00 H new ATOM 0 HB3 SER A 30 -14.233 -15.550 3.542 1.00 0.00 H new ATOM 0 HG SER A 30 -13.839 -15.364 1.265 1.00 0.00 H new ATOM 462 N SER A 31 -10.023 -17.195 4.103 1.00 0.00 N ATOM 463 CA SER A 31 -8.931 -18.049 3.656 1.00 0.00 C ATOM 464 C SER A 31 -9.304 -19.522 3.796 1.00 0.00 C ATOM 465 O SER A 31 -10.108 -19.891 4.651 1.00 0.00 O ATOM 466 CB SER A 31 -7.663 -17.755 4.461 1.00 0.00 C ATOM 467 OG SER A 31 -7.072 -16.532 4.051 1.00 0.00 O ATOM 0 H SER A 31 -9.832 -16.682 4.964 1.00 0.00 H new ATOM 0 HA SER A 31 -8.742 -17.836 2.604 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.905 -17.708 5.523 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.949 -18.569 4.332 1.00 0.00 H new ATOM 0 HG SER A 31 -7.267 -15.836 4.713 1.00 0.00 H new ATOM 473 N GLY A 32 -8.715 -20.360 2.949 1.00 0.00 N ATOM 474 CA GLY A 32 -9.001 -21.782 2.996 1.00 0.00 C ATOM 475 C GLY A 32 -8.284 -22.556 1.907 1.00 0.00 C ATOM 476 O GLY A 32 -7.865 -23.694 2.117 1.00 0.00 O ATOM 0 H GLY A 32 -8.046 -20.080 2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.709 -22.176 3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.076 -21.936 2.899 1.00 0.00 H new ATOM 480 N LEU A 33 -8.143 -21.937 0.739 1.00 0.00 N ATOM 481 CA LEU A 33 -7.474 -22.576 -0.389 1.00 0.00 C ATOM 482 C LEU A 33 -6.059 -23.006 -0.012 1.00 0.00 C ATOM 483 O LEU A 33 -5.525 -22.588 1.016 1.00 0.00 O ATOM 484 CB LEU A 33 -7.430 -21.625 -1.588 1.00 0.00 C ATOM 485 CG LEU A 33 -7.683 -22.284 -2.947 1.00 0.00 C ATOM 486 CD1 LEU A 33 -8.649 -21.451 -3.774 1.00 0.00 C ATOM 487 CD2 LEU A 33 -6.374 -22.487 -3.694 1.00 0.00 C ATOM 0 H LEU A 33 -8.483 -20.994 0.549 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.043 -23.465 -0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.172 -20.841 -1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.454 -21.140 -1.612 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.135 -23.261 -2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.816 -21.936 -4.736 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.597 -21.360 -3.244 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.227 -20.459 -3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.574 -22.956 -4.657 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.893 -21.522 -3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.716 -23.128 -3.107 1.00 0.00 H new ATOM 499 N GLY A 34 -5.458 -23.845 -0.850 1.00 0.00 N ATOM 500 CA GLY A 34 -4.112 -24.320 -0.586 1.00 0.00 C ATOM 501 C GLY A 34 -3.148 -23.990 -1.707 1.00 0.00 C ATOM 502 O GLY A 34 -2.768 -24.865 -2.486 1.00 0.00 O ATOM 0 H GLY A 34 -5.879 -24.204 -1.707 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.750 -23.877 0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.134 -25.400 -0.437 1.00 0.00 H new ATOM 506 N GLY A 35 -2.752 -22.724 -1.792 1.00 0.00 N ATOM 507 CA GLY A 35 -1.829 -22.304 -2.829 1.00 0.00 C ATOM 508 C GLY A 35 -0.770 -21.347 -2.308 1.00 0.00 C ATOM 509 O GLY A 35 -1.066 -20.490 -1.476 1.00 0.00 O ATOM 0 H GLY A 35 -3.054 -21.982 -1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.343 -23.181 -3.257 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.385 -21.823 -3.634 1.00 0.00 H new ATOM 513 N PRO A 36 0.483 -21.469 -2.780 1.00 0.00 N ATOM 514 CA PRO A 36 1.578 -20.598 -2.340 1.00 0.00 C ATOM 515 C PRO A 36 1.491 -19.202 -2.949 1.00 0.00 C ATOM 516 O PRO A 36 1.667 -18.202 -2.255 1.00 0.00 O ATOM 517 CB PRO A 36 2.824 -21.326 -2.844 1.00 0.00 C ATOM 518 CG PRO A 36 2.362 -22.075 -4.046 1.00 0.00 C ATOM 519 CD PRO A 36 0.933 -22.464 -3.774 1.00 0.00 C ATOM 0 HA PRO A 36 1.566 -20.436 -1.262 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.619 -20.624 -3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 36 3.223 -22.000 -2.086 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.434 -21.457 -4.941 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.980 -22.957 -4.217 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.328 -22.427 -4.680 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.862 -23.480 -3.385 1.00 0.00 H new ATOM 527 N SER A 37 1.217 -19.142 -4.248 1.00 0.00 N ATOM 528 CA SER A 37 1.105 -17.866 -4.946 1.00 0.00 C ATOM 529 C SER A 37 0.059 -16.976 -4.283 1.00 0.00 C ATOM 530 O SER A 37 0.286 -15.786 -4.071 1.00 0.00 O ATOM 531 CB SER A 37 0.741 -18.093 -6.415 1.00 0.00 C ATOM 532 OG SER A 37 1.882 -18.462 -7.172 1.00 0.00 O ATOM 0 H SER A 37 1.069 -19.961 -4.838 1.00 0.00 H new ATOM 0 HA SER A 37 2.071 -17.365 -4.893 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.016 -18.873 -6.489 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.304 -17.184 -6.829 1.00 0.00 H new ATOM 0 HG SER A 37 1.623 -18.603 -8.107 1.00 0.00 H new ATOM 538 N ILE A 38 -1.084 -17.566 -3.952 1.00 0.00 N ATOM 539 CA ILE A 38 -2.163 -16.830 -3.307 1.00 0.00 C ATOM 540 C ILE A 38 -1.780 -16.431 -1.888 1.00 0.00 C ATOM 541 O ILE A 38 -1.755 -15.246 -1.547 1.00 0.00 O ATOM 542 CB ILE A 38 -3.458 -17.659 -3.263 1.00 0.00 C ATOM 543 CG1 ILE A 38 -3.786 -18.207 -4.653 1.00 0.00 C ATOM 544 CG2 ILE A 38 -4.610 -16.821 -2.730 1.00 0.00 C ATOM 545 CD1 ILE A 38 -3.360 -19.646 -4.850 1.00 0.00 C ATOM 0 H ILE A 38 -1.287 -18.551 -4.120 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.336 -15.932 -3.901 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.308 -18.501 -2.587 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.860 -18.128 -4.822 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -3.298 -17.586 -5.404 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -5.518 -17.424 -2.706 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.375 -16.479 -1.722 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.764 -15.959 -3.379 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.623 -19.969 -5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.282 -19.728 -4.713 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.868 -20.279 -4.122 1.00 0.00 H new ATOM 557 N LYS A 39 -1.477 -17.426 -1.060 1.00 0.00 N ATOM 558 CA LYS A 39 -1.095 -17.178 0.325 1.00 0.00 C ATOM 559 C LYS A 39 -0.051 -16.067 0.419 1.00 0.00 C ATOM 560 O LYS A 39 0.025 -15.357 1.423 1.00 0.00 O ATOM 561 CB LYS A 39 -0.556 -18.458 0.966 1.00 0.00 C ATOM 562 CG LYS A 39 -0.791 -18.534 2.465 1.00 0.00 C ATOM 563 CD LYS A 39 -1.841 -19.578 2.815 1.00 0.00 C ATOM 564 CE LYS A 39 -2.696 -19.134 3.990 1.00 0.00 C ATOM 565 NZ LYS A 39 -1.880 -18.905 5.215 1.00 0.00 N ATOM 0 H LYS A 39 -1.489 -18.411 -1.324 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.985 -16.856 0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.025 -19.318 0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.514 -18.529 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.145 -18.775 2.969 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -1.109 -17.559 2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.477 -19.761 1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.352 -20.522 3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.224 -18.217 3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.453 -19.891 4.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.508 -18.686 6.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.330 -19.761 5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.231 -18.108 5.056 1.00 0.00 H new ATOM 579 N ASP A 40 0.748 -15.919 -0.633 1.00 0.00 N ATOM 580 CA ASP A 40 1.781 -14.890 -0.666 1.00 0.00 C ATOM 581 C ASP A 40 1.241 -13.595 -1.266 1.00 0.00 C ATOM 582 O ASP A 40 1.754 -12.512 -0.988 1.00 0.00 O ATOM 583 CB ASP A 40 2.995 -15.375 -1.462 1.00 0.00 C ATOM 584 CG ASP A 40 4.141 -15.804 -0.566 1.00 0.00 C ATOM 585 OD1 ASP A 40 3.869 -16.342 0.527 1.00 0.00 O ATOM 586 OD2 ASP A 40 5.309 -15.601 -0.958 1.00 0.00 O ATOM 0 H ASP A 40 0.700 -16.497 -1.472 1.00 0.00 H new ATOM 0 HA ASP A 40 2.091 -14.690 0.360 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.700 -16.212 -2.095 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.334 -14.578 -2.124 1.00 0.00 H new ATOM 591 N LYS A 41 0.196 -13.713 -2.077 1.00 0.00 N ATOM 592 CA LYS A 41 -0.418 -12.552 -2.697 1.00 0.00 C ATOM 593 C LYS A 41 -1.186 -11.746 -1.657 1.00 0.00 C ATOM 594 O LYS A 41 -1.462 -10.563 -1.852 1.00 0.00 O ATOM 595 CB LYS A 41 -1.351 -12.995 -3.823 1.00 0.00 C ATOM 596 CG LYS A 41 -1.559 -11.934 -4.891 1.00 0.00 C ATOM 597 CD LYS A 41 -3.005 -11.476 -4.935 1.00 0.00 C ATOM 598 CE LYS A 41 -3.789 -12.206 -6.015 1.00 0.00 C ATOM 599 NZ LYS A 41 -3.987 -13.644 -5.685 1.00 0.00 N ATOM 0 H LYS A 41 -0.241 -14.602 -2.319 1.00 0.00 H new ATOM 0 HA LYS A 41 0.363 -11.919 -3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.945 -13.893 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.318 -13.266 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.911 -11.081 -4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.271 -12.332 -5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.472 -11.649 -3.965 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.042 -10.402 -5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.759 -11.727 -6.145 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.262 -12.121 -6.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.340 -14.147 -6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.081 -14.060 -5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.678 -13.731 -4.913 1.00 0.00 H new ATOM 613 N TYR A 42 -1.521 -12.397 -0.544 1.00 0.00 N ATOM 614 CA TYR A 42 -2.247 -11.735 0.537 1.00 0.00 C ATOM 615 C TYR A 42 -1.559 -11.973 1.877 1.00 0.00 C ATOM 616 O TYR A 42 -2.160 -11.633 2.919 1.00 0.00 O ATOM 617 CB TYR A 42 -3.694 -12.229 0.605 1.00 0.00 C ATOM 618 CG TYR A 42 -4.364 -12.345 -0.744 1.00 0.00 C ATOM 619 CD1 TYR A 42 -4.143 -13.451 -1.550 1.00 0.00 C ATOM 620 CD2 TYR A 42 -5.211 -11.349 -1.213 1.00 0.00 C ATOM 621 CE1 TYR A 42 -4.746 -13.568 -2.784 1.00 0.00 C ATOM 622 CE2 TYR A 42 -5.822 -11.457 -2.448 1.00 0.00 C ATOM 623 CZ TYR A 42 -5.586 -12.570 -3.231 1.00 0.00 C ATOM 624 OH TYR A 42 -6.192 -12.682 -4.463 1.00 0.00 O ATOM 625 OXT TYR A 42 -0.426 -12.498 1.875 1.00 1.00 O ATOM 0 H TYR A 42 -1.302 -13.378 -0.368 1.00 0.00 H new ATOM 0 HA TYR A 42 -2.250 -10.665 0.327 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -3.713 -13.203 1.094 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.272 -11.547 1.229 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.486 -14.236 -1.205 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.395 -10.477 -0.603 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.561 -14.437 -3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.480 -10.676 -2.799 1.00 0.00 H new ATOM 0 HH TYR A 42 -6.752 -11.894 -4.625 1.00 0.00 H new TER 635 TYR A 42