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 4 ASN : amide:sc= -0.321 K(o=-1.9,f=-2.8) USER MOD Set 1.2: A 7 GLN : amide:sc= -1.62 K(o=-1.9,f=-2.8!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -2 K(o=-2,f=-3.4) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -75:sc= 0.428 USER MOD Single : A 18 HIS : no HD1:sc= -0.828 K(o=-0.83,f=-2.1!) USER MOD Single : A 19 ASN : amide:sc= -0.158 K(o=-0.16,f=-2!) USER MOD Single : A 23 GLN : amide:sc= -1.89 K(o=-1.9,f=-1.3) USER MOD Single : A 26 LYS NZ :NH3+ 155:sc= -0.181 (180deg=-0.838) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.604 X(o=-0.6,f=-0.28) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -49:sc= 0.0329 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0358) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc= 1.66 (180deg=1.3) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -40.825 29.518 5.155 1.00 0.00 N ATOM 2 CA ALA A 1 -40.505 28.772 6.401 1.00 0.00 C ATOM 3 C ALA A 1 -41.486 27.626 6.618 1.00 0.00 C ATOM 4 O ALA A 1 -42.480 27.771 7.329 1.00 0.00 O ATOM 5 CB ALA A 1 -40.522 29.714 7.596 1.00 0.00 C ATOM 0 H1 ALA A 1 -40.143 30.293 5.030 1.00 0.00 H new ATOM 0 H2 ALA A 1 -40.770 28.873 4.341 1.00 0.00 H new ATOM 0 H3 ALA A 1 -41.786 29.910 5.222 1.00 0.00 H new ATOM 0 HA ALA A 1 -39.506 28.349 6.298 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -40.286 29.156 8.502 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -39.781 30.500 7.450 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -41.511 30.162 7.692 1.00 0.00 H new ATOM 13 N ILE A 2 -41.199 26.483 6.002 1.00 0.00 N ATOM 14 CA ILE A 2 -42.055 25.311 6.129 1.00 0.00 C ATOM 15 C ILE A 2 -41.378 24.222 6.954 1.00 0.00 C ATOM 16 O ILE A 2 -40.151 24.161 7.033 1.00 0.00 O ATOM 17 CB ILE A 2 -42.427 24.734 4.749 1.00 0.00 C ATOM 18 CG1 ILE A 2 -42.933 25.844 3.822 1.00 0.00 C ATOM 19 CG2 ILE A 2 -43.475 23.640 4.897 1.00 0.00 C ATOM 20 CD1 ILE A 2 -42.260 25.851 2.466 1.00 0.00 C ATOM 0 H ILE A 2 -40.380 26.345 5.410 1.00 0.00 H new ATOM 0 HA ILE A 2 -42.963 25.637 6.636 1.00 0.00 H new ATOM 0 HB ILE A 2 -41.533 24.297 4.304 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -44.008 25.730 3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -42.774 26.809 4.303 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -43.727 23.242 3.914 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -43.079 22.839 5.522 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -44.370 24.054 5.362 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -42.667 26.662 1.862 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -41.187 25.996 2.593 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -42.441 24.900 1.965 1.00 0.00 H new ATOM 32 N GLY A 3 -42.185 23.364 7.568 1.00 0.00 N ATOM 33 CA GLY A 3 -41.646 22.288 8.379 1.00 0.00 C ATOM 34 C GLY A 3 -41.428 21.016 7.584 1.00 0.00 C ATOM 35 O GLY A 3 -40.377 20.382 7.688 1.00 0.00 O ATOM 0 H GLY A 3 -43.203 23.394 7.519 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -40.700 22.606 8.817 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -42.327 22.084 9.205 1.00 0.00 H new ATOM 39 N ASN A 4 -42.428 20.640 6.790 1.00 0.00 N ATOM 40 CA ASN A 4 -42.347 19.433 5.972 1.00 0.00 C ATOM 41 C ASN A 4 -42.394 18.188 6.850 1.00 0.00 C ATOM 42 O ASN A 4 -41.769 17.174 6.545 1.00 0.00 O ATOM 43 CB ASN A 4 -41.067 19.435 5.133 1.00 0.00 C ATOM 44 CG ASN A 4 -40.790 20.784 4.498 1.00 0.00 C ATOM 45 OD1 ASN A 4 -41.614 21.311 3.751 1.00 0.00 O ATOM 46 ND2 ASN A 4 -39.625 21.349 4.796 1.00 0.00 N ATOM 0 H ASN A 4 -43.304 21.154 6.696 1.00 0.00 H new ATOM 0 HA ASN A 4 -43.205 19.420 5.300 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -40.223 19.154 5.763 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -41.147 18.679 4.352 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -39.383 22.257 4.400 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -38.973 20.874 5.420 1.00 0.00 H new ATOM 53 N MET A 5 -43.138 18.282 7.947 1.00 0.00 N ATOM 54 CA MET A 5 -43.274 17.187 8.881 1.00 0.00 C ATOM 55 C MET A 5 -43.764 15.920 8.185 1.00 0.00 C ATOM 56 O MET A 5 -44.826 15.912 7.563 1.00 0.00 O ATOM 57 CB MET A 5 -44.238 17.588 9.997 1.00 0.00 C ATOM 58 CG MET A 5 -43.621 17.535 11.383 1.00 0.00 C ATOM 59 SD MET A 5 -42.892 15.929 11.762 1.00 0.00 S ATOM 60 CE MET A 5 -43.829 15.466 13.216 1.00 0.00 C ATOM 0 H MET A 5 -43.659 19.119 8.207 1.00 0.00 H new ATOM 0 HA MET A 5 -42.294 16.970 9.306 1.00 0.00 H new ATOM 0 HB2 MET A 5 -44.599 18.599 9.808 1.00 0.00 H new ATOM 0 HB3 MET A 5 -45.106 16.929 9.970 1.00 0.00 H new ATOM 0 HG2 MET A 5 -42.854 18.305 11.464 1.00 0.00 H new ATOM 0 HG3 MET A 5 -44.385 17.766 12.125 1.00 0.00 H new ATOM 0 HE1 MET A 5 -43.493 14.492 13.570 1.00 0.00 H new ATOM 0 HE2 MET A 5 -43.677 16.209 13.999 1.00 0.00 H new ATOM 0 HE3 MET A 5 -44.889 15.415 12.965 1.00 0.00 H new ATOM 70 N GLU A 6 -42.984 14.849 8.297 1.00 0.00 N ATOM 71 CA GLU A 6 -43.338 13.575 7.680 1.00 0.00 C ATOM 72 C GLU A 6 -43.532 13.731 6.174 1.00 0.00 C ATOM 73 O GLU A 6 -44.583 13.389 5.633 1.00 0.00 O ATOM 74 CB GLU A 6 -44.612 13.018 8.318 1.00 0.00 C ATOM 75 CG GLU A 6 -45.012 11.651 7.787 1.00 0.00 C ATOM 76 CD GLU A 6 -45.903 10.889 8.748 1.00 0.00 C ATOM 77 OE1 GLU A 6 -45.382 10.375 9.760 1.00 0.00 O ATOM 78 OE2 GLU A 6 -47.122 10.806 8.487 1.00 0.00 O ATOM 0 H GLU A 6 -42.102 14.838 8.810 1.00 0.00 H new ATOM 0 HA GLU A 6 -42.518 12.876 7.848 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -44.469 12.952 9.397 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -45.430 13.718 8.147 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -45.530 11.772 6.836 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -44.114 11.066 7.588 1.00 0.00 H new ATOM 85 N GLN A 7 -42.509 14.250 5.503 1.00 0.00 N ATOM 86 CA GLN A 7 -42.563 14.452 4.062 1.00 0.00 C ATOM 87 C GLN A 7 -41.924 13.273 3.328 1.00 0.00 C ATOM 88 O GLN A 7 -41.272 12.430 3.944 1.00 0.00 O ATOM 89 CB GLN A 7 -41.852 15.754 3.693 1.00 0.00 C ATOM 90 CG GLN A 7 -42.779 16.809 3.108 1.00 0.00 C ATOM 91 CD GLN A 7 -42.051 17.786 2.204 1.00 0.00 C ATOM 92 OE1 GLN A 7 -41.116 17.417 1.495 1.00 0.00 O ATOM 93 NE2 GLN A 7 -42.480 19.043 2.227 1.00 0.00 N ATOM 0 H GLN A 7 -41.632 14.538 5.936 1.00 0.00 H new ATOM 0 HA GLN A 7 -43.608 14.518 3.758 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -41.369 16.159 4.582 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -41.063 15.536 2.973 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -43.572 16.318 2.543 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -43.258 17.357 3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -43.259 19.305 2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -42.030 19.746 1.641 1.00 0.00 H new ATOM 102 N PRO A 8 -42.103 13.197 1.998 1.00 0.00 N ATOM 103 CA PRO A 8 -41.541 12.114 1.188 1.00 0.00 C ATOM 104 C PRO A 8 -40.038 12.270 0.973 1.00 0.00 C ATOM 105 O PRO A 8 -39.603 12.900 0.008 1.00 0.00 O ATOM 106 CB PRO A 8 -42.289 12.243 -0.138 1.00 0.00 C ATOM 107 CG PRO A 8 -42.641 13.688 -0.232 1.00 0.00 C ATOM 108 CD PRO A 8 -42.870 14.158 1.180 1.00 0.00 C ATOM 0 HA PRO A 8 -41.658 11.142 1.666 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -41.666 11.931 -0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -43.181 11.616 -0.153 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -41.839 14.254 -0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -43.534 13.832 -0.840 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -42.516 15.179 1.325 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -43.929 14.148 1.438 1.00 0.00 H new ATOM 116 N HIS A 9 -39.253 11.695 1.877 1.00 0.00 N ATOM 117 CA HIS A 9 -37.798 11.771 1.785 1.00 0.00 C ATOM 118 C HIS A 9 -37.211 10.437 1.342 1.00 0.00 C ATOM 119 O HIS A 9 -36.641 9.699 2.147 1.00 0.00 O ATOM 120 CB HIS A 9 -37.202 12.184 3.132 1.00 0.00 C ATOM 121 CG HIS A 9 -37.801 13.436 3.694 1.00 0.00 C ATOM 122 ND1 HIS A 9 -37.538 13.889 4.970 1.00 0.00 N ATOM 123 CD2 HIS A 9 -38.655 14.332 3.147 1.00 0.00 C ATOM 124 CE1 HIS A 9 -38.205 15.011 5.182 1.00 0.00 C ATOM 125 NE2 HIS A 9 -38.889 15.301 4.093 1.00 0.00 N ATOM 0 H HIS A 9 -39.598 11.171 2.681 1.00 0.00 H new ATOM 0 HA HIS A 9 -37.544 12.524 1.038 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -37.342 11.372 3.846 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -36.127 12.325 3.016 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -36.925 13.430 5.644 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -39.074 14.293 2.153 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -38.192 15.591 6.093 1.00 0.00 H new ATOM 134 N MET A 10 -37.350 10.130 0.057 1.00 0.00 N ATOM 135 CA MET A 10 -36.832 8.883 -0.494 1.00 0.00 C ATOM 136 C MET A 10 -35.698 9.153 -1.482 1.00 0.00 C ATOM 137 O MET A 10 -35.485 8.390 -2.422 1.00 0.00 O ATOM 138 CB MET A 10 -37.947 8.084 -1.183 1.00 0.00 C ATOM 139 CG MET A 10 -39.148 8.926 -1.588 1.00 0.00 C ATOM 140 SD MET A 10 -40.564 7.921 -2.078 1.00 0.00 S ATOM 141 CE MET A 10 -40.697 8.344 -3.813 1.00 0.00 C ATOM 0 H MET A 10 -37.818 10.729 -0.624 1.00 0.00 H new ATOM 0 HA MET A 10 -36.440 8.293 0.334 1.00 0.00 H new ATOM 0 HB2 MET A 10 -37.539 7.600 -2.070 1.00 0.00 H new ATOM 0 HB3 MET A 10 -38.280 7.292 -0.513 1.00 0.00 H new ATOM 0 HG2 MET A 10 -39.434 9.569 -0.756 1.00 0.00 H new ATOM 0 HG3 MET A 10 -38.867 9.580 -2.414 1.00 0.00 H new ATOM 0 HE1 MET A 10 -41.531 7.800 -4.257 1.00 0.00 H new ATOM 0 HE2 MET A 10 -40.868 9.416 -3.914 1.00 0.00 H new ATOM 0 HE3 MET A 10 -39.773 8.074 -4.325 1.00 0.00 H new ATOM 151 N ASP A 11 -34.975 10.246 -1.258 1.00 0.00 N ATOM 152 CA ASP A 11 -33.863 10.616 -2.125 1.00 0.00 C ATOM 153 C ASP A 11 -32.531 10.456 -1.400 1.00 0.00 C ATOM 154 O ASP A 11 -31.737 9.575 -1.730 1.00 0.00 O ATOM 155 CB ASP A 11 -34.026 12.061 -2.610 1.00 0.00 C ATOM 156 CG ASP A 11 -34.015 12.167 -4.123 1.00 0.00 C ATOM 157 OD1 ASP A 11 -33.431 11.277 -4.776 1.00 0.00 O ATOM 158 OD2 ASP A 11 -34.589 13.142 -4.653 1.00 0.00 O ATOM 0 H ASP A 11 -35.139 10.890 -0.484 1.00 0.00 H new ATOM 0 HA ASP A 11 -33.868 9.948 -2.987 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -34.962 12.467 -2.227 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -33.222 12.672 -2.200 1.00 0.00 H new ATOM 163 N SER A 12 -32.293 11.311 -0.408 1.00 0.00 N ATOM 164 CA SER A 12 -31.057 11.270 0.372 1.00 0.00 C ATOM 165 C SER A 12 -29.860 11.723 -0.461 1.00 0.00 C ATOM 166 O SER A 12 -29.194 12.699 -0.121 1.00 0.00 O ATOM 167 CB SER A 12 -30.818 9.860 0.928 1.00 0.00 C ATOM 168 OG SER A 12 -30.077 9.063 0.019 1.00 0.00 O ATOM 0 H SER A 12 -32.943 12.044 -0.124 1.00 0.00 H new ATOM 0 HA SER A 12 -31.167 11.962 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 12 -30.283 9.927 1.875 1.00 0.00 H new ATOM 0 HB3 SER A 12 -31.775 9.382 1.136 1.00 0.00 H new ATOM 0 HG SER A 12 -30.657 8.785 -0.720 1.00 0.00 H new ATOM 174 N ARG A 13 -29.590 11.005 -1.550 1.00 0.00 N ATOM 175 CA ARG A 13 -28.472 11.329 -2.434 1.00 0.00 C ATOM 176 C ARG A 13 -27.128 11.027 -1.771 1.00 0.00 C ATOM 177 O ARG A 13 -26.074 11.373 -2.306 1.00 0.00 O ATOM 178 CB ARG A 13 -28.526 12.801 -2.856 1.00 0.00 C ATOM 179 CG ARG A 13 -29.865 13.212 -3.451 1.00 0.00 C ATOM 180 CD ARG A 13 -29.712 13.717 -4.877 1.00 0.00 C ATOM 181 NE ARG A 13 -28.842 12.854 -5.673 1.00 0.00 N ATOM 182 CZ ARG A 13 -28.223 13.244 -6.784 1.00 0.00 C ATOM 183 NH1 ARG A 13 -28.378 14.483 -7.241 1.00 0.00 N ATOM 184 NH2 ARG A 13 -27.446 12.395 -7.443 1.00 0.00 N ATOM 0 H ARG A 13 -30.133 10.192 -1.842 1.00 0.00 H new ATOM 0 HA ARG A 13 -28.564 10.700 -3.320 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -28.315 13.427 -1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -27.739 12.991 -3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -30.547 12.362 -3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -30.314 13.991 -2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -30.693 13.776 -5.348 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -29.304 14.728 -4.862 1.00 0.00 H new ATOM 0 HE ARG A 13 -28.701 11.894 -5.358 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -28.974 15.141 -6.739 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -27.900 14.776 -8.093 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -27.323 11.443 -7.098 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -26.971 12.694 -8.295 1.00 0.00 H new ATOM 198 N ILE A 14 -27.165 10.384 -0.605 1.00 0.00 N ATOM 199 CA ILE A 14 -25.952 10.045 0.118 1.00 0.00 C ATOM 200 C ILE A 14 -25.895 8.550 0.430 1.00 0.00 C ATOM 201 O ILE A 14 -26.879 7.831 0.255 1.00 0.00 O ATOM 202 CB ILE A 14 -25.848 10.855 1.427 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.392 10.947 1.890 1.00 0.00 C ATOM 204 CG2 ILE A 14 -26.724 10.253 2.518 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.993 12.329 2.356 1.00 0.00 C ATOM 0 H ILE A 14 -28.026 10.089 -0.145 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.108 10.299 -0.523 1.00 0.00 H new ATOM 0 HB ILE A 14 -26.210 11.864 1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -24.232 10.238 2.702 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.739 10.646 1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -26.630 10.845 3.428 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.764 10.253 2.191 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -26.406 9.229 2.717 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.949 12.320 2.669 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -24.121 13.039 1.539 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.621 12.625 3.196 1.00 0.00 H new ATOM 217 N GLY A 15 -24.738 8.091 0.893 1.00 0.00 N ATOM 218 CA GLY A 15 -24.570 6.692 1.224 1.00 0.00 C ATOM 219 C GLY A 15 -23.543 6.001 0.354 1.00 0.00 C ATOM 220 O GLY A 15 -23.476 4.773 0.324 1.00 0.00 O ATOM 0 H GLY A 15 -23.911 8.668 1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.272 6.604 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.528 6.182 1.122 1.00 0.00 H new ATOM 224 N TRP A 16 -22.737 6.784 -0.354 1.00 0.00 N ATOM 225 CA TRP A 16 -21.706 6.225 -1.222 1.00 0.00 C ATOM 226 C TRP A 16 -20.852 5.223 -0.454 1.00 0.00 C ATOM 227 O TRP A 16 -20.512 4.151 -0.962 1.00 0.00 O ATOM 228 CB TRP A 16 -20.827 7.322 -1.833 1.00 0.00 C ATOM 229 CG TRP A 16 -20.398 8.378 -0.859 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.180 9.354 -0.321 1.00 0.00 C ATOM 231 CD2 TRP A 16 -19.085 8.570 -0.323 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.439 10.139 0.529 1.00 0.00 N ATOM 233 CE2 TRP A 16 -19.148 9.679 0.543 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.862 7.913 -0.486 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -18.036 10.143 1.242 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.759 8.374 0.208 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.852 9.480 1.062 1.00 0.00 C ATOM 0 H TRP A 16 -22.777 7.803 -0.345 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.206 5.708 -2.041 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.939 6.861 -2.267 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.372 7.796 -2.649 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.230 9.491 -0.532 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.792 10.934 1.062 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.780 7.060 -1.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -18.105 10.995 1.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.810 7.873 0.090 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.972 9.817 1.589 1.00 0.00 H new ATOM 248 N LEU A 17 -20.538 5.572 0.787 1.00 0.00 N ATOM 249 CA LEU A 17 -19.755 4.697 1.652 1.00 0.00 C ATOM 250 C LEU A 17 -20.567 3.460 2.006 1.00 0.00 C ATOM 251 O LEU A 17 -20.023 2.408 2.346 1.00 0.00 O ATOM 252 CB LEU A 17 -19.345 5.429 2.931 1.00 0.00 C ATOM 253 CG LEU A 17 -18.471 6.664 2.714 1.00 0.00 C ATOM 254 CD1 LEU A 17 -19.044 7.865 3.452 1.00 0.00 C ATOM 255 CD2 LEU A 17 -17.041 6.392 3.159 1.00 0.00 C ATOM 0 H LEU A 17 -20.813 6.455 1.218 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.853 4.399 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.246 5.729 3.465 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.810 4.732 3.576 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.461 6.893 1.648 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.407 8.733 3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -20.048 8.075 3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -19.089 7.649 4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.434 7.283 2.997 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.032 6.135 4.218 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.631 5.564 2.581 1.00 0.00 H new ATOM 267 N HIS A 18 -21.879 3.611 1.913 1.00 0.00 N ATOM 268 CA HIS A 18 -22.820 2.552 2.204 1.00 0.00 C ATOM 269 C HIS A 18 -23.179 1.781 0.937 1.00 0.00 C ATOM 270 O HIS A 18 -24.208 1.109 0.874 1.00 0.00 O ATOM 271 CB HIS A 18 -24.068 3.166 2.816 1.00 0.00 C ATOM 272 CG HIS A 18 -23.799 3.979 4.043 1.00 0.00 C ATOM 273 ND1 HIS A 18 -22.941 5.059 4.057 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.279 3.866 5.304 1.00 0.00 C ATOM 275 CE1 HIS A 18 -22.902 5.575 5.272 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.706 4.869 6.048 1.00 0.00 N ATOM 0 H HIS A 18 -22.321 4.485 1.629 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.368 1.849 2.904 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.554 3.797 2.072 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.769 2.370 3.065 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -24.981 3.126 5.659 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.314 6.427 5.579 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -23.874 5.041 7.039 1.00 0.00 H new ATOM 285 N ASN A 19 -22.319 1.888 -0.068 1.00 0.00 N ATOM 286 CA ASN A 19 -22.529 1.212 -1.342 1.00 0.00 C ATOM 287 C ASN A 19 -21.296 0.402 -1.716 1.00 0.00 C ATOM 288 O ASN A 19 -21.390 -0.780 -2.046 1.00 0.00 O ATOM 289 CB ASN A 19 -22.836 2.235 -2.434 1.00 0.00 C ATOM 290 CG ASN A 19 -23.674 1.656 -3.555 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.111 0.508 -3.491 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.901 2.453 -4.594 1.00 0.00 N ATOM 0 H ASN A 19 -21.463 2.441 -0.024 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.377 0.535 -1.245 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.360 3.084 -1.995 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.900 2.615 -2.844 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -24.458 2.119 -5.381 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.519 3.399 -4.605 1.00 0.00 H new ATOM 299 N LEU A 20 -20.135 1.048 -1.655 1.00 0.00 N ATOM 300 CA LEU A 20 -18.877 0.388 -1.980 1.00 0.00 C ATOM 301 C LEU A 20 -18.631 -0.793 -1.044 1.00 0.00 C ATOM 302 O LEU A 20 -17.968 -1.763 -1.409 1.00 0.00 O ATOM 303 CB LEU A 20 -17.717 1.380 -1.883 1.00 0.00 C ATOM 304 CG LEU A 20 -17.621 2.133 -0.556 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.677 1.416 0.397 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.162 3.566 -0.785 1.00 0.00 C ATOM 0 H LEU A 20 -20.041 2.027 -1.384 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.941 0.015 -3.002 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.783 0.842 -2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.811 2.107 -2.690 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.612 2.159 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.621 1.966 1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.048 0.409 0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.684 1.358 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.100 4.085 0.171 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.181 3.562 -1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.876 4.078 -1.430 1.00 0.00 H new ATOM 318 N GLY A 21 -19.175 -0.705 0.166 1.00 0.00 N ATOM 319 CA GLY A 21 -19.005 -1.774 1.132 1.00 0.00 C ATOM 320 C GLY A 21 -19.685 -3.058 0.695 1.00 0.00 C ATOM 321 O GLY A 21 -19.317 -4.145 1.144 1.00 0.00 O ATOM 0 H GLY A 21 -19.729 0.086 0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.941 -1.961 1.280 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.411 -1.460 2.094 1.00 0.00 H new ATOM 325 N ASP A 22 -20.678 -2.935 -0.179 1.00 0.00 N ATOM 326 CA ASP A 22 -21.411 -4.093 -0.674 1.00 0.00 C ATOM 327 C ASP A 22 -20.808 -4.604 -1.980 1.00 0.00 C ATOM 328 O ASP A 22 -20.683 -5.812 -2.185 1.00 0.00 O ATOM 329 CB ASP A 22 -22.885 -3.737 -0.882 1.00 0.00 C ATOM 330 CG ASP A 22 -23.752 -4.164 0.288 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.293 -4.041 1.443 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.889 -4.620 0.048 1.00 0.00 O ATOM 0 H ASP A 22 -20.994 -2.043 -0.560 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.337 -4.885 0.071 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -22.979 -2.661 -1.027 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.247 -4.215 -1.793 1.00 0.00 H new ATOM 337 N GLN A 23 -20.439 -3.679 -2.862 1.00 0.00 N ATOM 338 CA GLN A 23 -19.853 -4.044 -4.147 1.00 0.00 C ATOM 339 C GLN A 23 -18.565 -4.841 -3.951 1.00 0.00 C ATOM 340 O GLN A 23 -18.260 -5.747 -4.727 1.00 0.00 O ATOM 341 CB GLN A 23 -19.582 -2.791 -4.989 1.00 0.00 C ATOM 342 CG GLN A 23 -18.350 -2.009 -4.561 1.00 0.00 C ATOM 343 CD GLN A 23 -18.192 -0.708 -5.323 1.00 0.00 C ATOM 344 OE1 GLN A 23 -17.141 -0.443 -5.909 1.00 0.00 O ATOM 345 NE2 GLN A 23 -19.235 0.112 -5.319 1.00 0.00 N ATOM 0 H GLN A 23 -20.535 -2.675 -2.711 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.567 -4.674 -4.678 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.468 -3.085 -6.032 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -20.451 -2.136 -4.936 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -18.412 -1.796 -3.494 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -17.463 -2.624 -4.712 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -20.086 -0.148 -4.820 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -19.186 1.002 -5.815 1.00 0.00 H new ATOM 354 N ILE A 24 -17.816 -4.499 -2.907 1.00 0.00 N ATOM 355 CA ILE A 24 -16.565 -5.187 -2.609 1.00 0.00 C ATOM 356 C ILE A 24 -16.830 -6.586 -2.063 1.00 0.00 C ATOM 357 O ILE A 24 -16.494 -7.586 -2.699 1.00 0.00 O ATOM 358 CB ILE A 24 -15.717 -4.393 -1.592 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.331 -3.030 -2.172 1.00 0.00 C ATOM 360 CG2 ILE A 24 -14.471 -5.176 -1.196 1.00 0.00 C ATOM 361 CD1 ILE A 24 -14.351 -3.120 -3.322 1.00 0.00 C ATOM 0 H ILE A 24 -18.053 -3.751 -2.255 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.010 -5.266 -3.544 1.00 0.00 H new ATOM 0 HB ILE A 24 -16.317 -4.234 -0.696 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -16.232 -2.520 -2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -14.897 -2.417 -1.382 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.890 -4.596 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.765 -6.123 -0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.866 -5.369 -2.082 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.122 -2.118 -3.684 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.434 -3.601 -2.982 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.790 -3.706 -4.129 1.00 0.00 H new ATOM 373 N GLY A 25 -17.432 -6.651 -0.881 1.00 0.00 N ATOM 374 CA GLY A 25 -17.730 -7.932 -0.269 1.00 0.00 C ATOM 375 C GLY A 25 -18.264 -7.794 1.141 1.00 0.00 C ATOM 376 O GLY A 25 -19.422 -7.429 1.343 1.00 0.00 O ATOM 0 H GLY A 25 -17.719 -5.839 -0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.461 -8.461 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -16.827 -8.542 -0.253 1.00 0.00 H new ATOM 380 N LYS A 26 -17.416 -8.089 2.119 1.00 0.00 N ATOM 381 CA LYS A 26 -17.804 -7.999 3.521 1.00 0.00 C ATOM 382 C LYS A 26 -16.911 -7.009 4.270 1.00 0.00 C ATOM 383 O LYS A 26 -15.689 -7.156 4.286 1.00 0.00 O ATOM 384 CB LYS A 26 -17.723 -9.379 4.182 1.00 0.00 C ATOM 385 CG LYS A 26 -19.068 -9.899 4.667 1.00 0.00 C ATOM 386 CD LYS A 26 -19.722 -10.803 3.635 1.00 0.00 C ATOM 387 CE LYS A 26 -21.213 -10.952 3.889 1.00 0.00 C ATOM 388 NZ LYS A 26 -21.918 -9.641 3.839 1.00 0.00 N ATOM 0 H LYS A 26 -16.454 -8.393 1.967 1.00 0.00 H new ATOM 0 HA LYS A 26 -18.832 -7.640 3.567 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -17.303 -10.090 3.471 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -17.036 -9.329 5.027 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -18.932 -10.448 5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -19.727 -9.058 4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -19.561 -10.394 2.638 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -19.248 -11.784 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -21.643 -11.624 3.146 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -21.371 -11.412 4.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -22.917 -9.793 3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -21.857 -9.178 4.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -21.473 -9.035 3.121 1.00 0.00 H new ATOM 402 N PRO A 27 -17.508 -5.982 4.905 1.00 0.00 N ATOM 403 CA PRO A 27 -16.750 -4.974 5.653 1.00 0.00 C ATOM 404 C PRO A 27 -16.137 -5.538 6.930 1.00 0.00 C ATOM 405 O PRO A 27 -14.949 -5.357 7.192 1.00 0.00 O ATOM 406 CB PRO A 27 -17.797 -3.909 5.986 1.00 0.00 C ATOM 407 CG PRO A 27 -19.098 -4.635 5.972 1.00 0.00 C ATOM 408 CD PRO A 27 -18.961 -5.722 4.942 1.00 0.00 C ATOM 0 HA PRO A 27 -15.906 -4.593 5.078 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.606 -3.458 6.960 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -17.787 -3.102 5.254 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -19.320 -5.054 6.953 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -19.917 -3.961 5.720 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -19.521 -6.614 5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -19.336 -5.403 3.970 1.00 0.00 H new ATOM 416 N TYR A 28 -16.955 -6.224 7.723 1.00 0.00 N ATOM 417 CA TYR A 28 -16.488 -6.815 8.973 1.00 0.00 C ATOM 418 C TYR A 28 -17.572 -7.674 9.616 1.00 0.00 C ATOM 419 O TYR A 28 -17.664 -7.757 10.840 1.00 0.00 O ATOM 420 CB TYR A 28 -16.042 -5.722 9.949 1.00 0.00 C ATOM 421 CG TYR A 28 -16.852 -4.444 9.857 1.00 0.00 C ATOM 422 CD1 TYR A 28 -18.220 -4.482 9.619 1.00 0.00 C ATOM 423 CD2 TYR A 28 -16.245 -3.205 10.011 1.00 0.00 C ATOM 424 CE1 TYR A 28 -18.960 -3.318 9.534 1.00 0.00 C ATOM 425 CE2 TYR A 28 -16.980 -2.036 9.928 1.00 0.00 C ATOM 426 CZ TYR A 28 -18.336 -2.099 9.690 1.00 0.00 C ATOM 427 OH TYR A 28 -19.070 -0.939 9.608 1.00 0.00 O ATOM 0 H TYR A 28 -17.942 -6.384 7.523 1.00 0.00 H new ATOM 0 HA TYR A 28 -15.637 -7.454 8.740 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -16.107 -6.109 10.966 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -14.993 -5.489 9.763 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -18.713 -5.436 9.499 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -15.183 -3.153 10.198 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -20.023 -3.363 9.346 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -16.494 -1.079 10.049 1.00 0.00 H new ATOM 0 HH TYR A 28 -18.480 -0.168 9.742 1.00 0.00 H new ATOM 437 N ASN A 29 -18.389 -8.316 8.781 1.00 0.00 N ATOM 438 CA ASN A 29 -19.466 -9.179 9.259 1.00 0.00 C ATOM 439 C ASN A 29 -20.215 -8.540 10.431 1.00 0.00 C ATOM 440 O ASN A 29 -20.409 -9.166 11.475 1.00 0.00 O ATOM 441 CB ASN A 29 -18.900 -10.540 9.668 1.00 0.00 C ATOM 442 CG ASN A 29 -19.971 -11.495 10.159 1.00 0.00 C ATOM 443 OD1 ASN A 29 -19.953 -11.928 11.312 1.00 0.00 O ATOM 444 ND2 ASN A 29 -20.910 -11.831 9.285 1.00 0.00 N ATOM 0 H ASN A 29 -18.324 -8.253 7.765 1.00 0.00 H new ATOM 0 HA ASN A 29 -20.178 -9.316 8.445 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -18.384 -10.985 8.817 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -18.157 -10.399 10.453 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -21.655 -12.472 9.558 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -20.887 -11.449 8.340 1.00 0.00 H new ATOM 451 N SER A 30 -20.632 -7.291 10.252 1.00 0.00 N ATOM 452 CA SER A 30 -21.357 -6.568 11.291 1.00 0.00 C ATOM 453 C SER A 30 -20.559 -6.534 12.594 1.00 0.00 C ATOM 454 O SER A 30 -20.991 -7.067 13.615 1.00 0.00 O ATOM 455 CB SER A 30 -22.723 -7.215 11.532 1.00 0.00 C ATOM 456 OG SER A 30 -23.666 -6.261 11.990 1.00 0.00 O ATOM 0 H SER A 30 -20.480 -6.758 9.396 1.00 0.00 H new ATOM 0 HA SER A 30 -21.502 -5.543 10.950 1.00 0.00 H new ATOM 0 HB2 SER A 30 -23.081 -7.670 10.609 1.00 0.00 H new ATOM 0 HB3 SER A 30 -22.625 -8.015 12.265 1.00 0.00 H new ATOM 0 HG SER A 30 -24.531 -6.699 12.135 1.00 0.00 H new ATOM 462 N SER A 31 -19.391 -5.901 12.546 1.00 0.00 N ATOM 463 CA SER A 31 -18.530 -5.796 13.720 1.00 0.00 C ATOM 464 C SER A 31 -18.075 -7.175 14.200 1.00 0.00 C ATOM 465 O SER A 31 -17.621 -7.326 15.334 1.00 0.00 O ATOM 466 CB SER A 31 -19.261 -5.068 14.851 1.00 0.00 C ATOM 467 OG SER A 31 -18.344 -4.469 15.750 1.00 0.00 O ATOM 0 H SER A 31 -19.019 -5.453 11.708 1.00 0.00 H new ATOM 0 HA SER A 31 -17.647 -5.225 13.435 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.916 -4.304 14.432 1.00 0.00 H new ATOM 0 HB3 SER A 31 -19.896 -5.771 15.390 1.00 0.00 H new ATOM 0 HG SER A 31 -17.662 -5.124 16.007 1.00 0.00 H new ATOM 473 N GLY A 32 -18.199 -8.175 13.332 1.00 0.00 N ATOM 474 CA GLY A 32 -17.793 -9.522 13.693 1.00 0.00 C ATOM 475 C GLY A 32 -18.944 -10.352 14.228 1.00 0.00 C ATOM 476 O GLY A 32 -19.000 -11.563 14.007 1.00 0.00 O ATOM 0 H GLY A 32 -18.572 -8.077 12.388 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -17.368 -10.016 12.819 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -17.006 -9.471 14.445 1.00 0.00 H new ATOM 480 N LEU A 33 -19.862 -9.705 14.937 1.00 0.00 N ATOM 481 CA LEU A 33 -21.014 -10.392 15.509 1.00 0.00 C ATOM 482 C LEU A 33 -22.101 -10.604 14.459 1.00 0.00 C ATOM 483 O LEU A 33 -22.067 -10.006 13.385 1.00 0.00 O ATOM 484 CB LEU A 33 -21.571 -9.595 16.690 1.00 0.00 C ATOM 485 CG LEU A 33 -21.788 -10.406 17.970 1.00 0.00 C ATOM 486 CD1 LEU A 33 -21.208 -9.676 19.173 1.00 0.00 C ATOM 487 CD2 LEU A 33 -23.270 -10.688 18.180 1.00 0.00 C ATOM 0 H LEU A 33 -19.831 -8.704 15.130 1.00 0.00 H new ATOM 0 HA LEU A 33 -20.686 -11.370 15.862 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -20.889 -8.773 16.909 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -22.521 -9.150 16.394 1.00 0.00 H new ATOM 0 HG LEU A 33 -21.268 -11.358 17.864 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -21.373 -10.269 20.073 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.138 -9.527 19.027 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -21.697 -8.708 19.282 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -23.404 -11.265 19.095 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -23.812 -9.746 18.263 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -23.656 -11.255 17.333 1.00 0.00 H new ATOM 499 N GLY A 34 -23.066 -11.460 14.783 1.00 0.00 N ATOM 500 CA GLY A 34 -24.152 -11.738 13.863 1.00 0.00 C ATOM 501 C GLY A 34 -24.106 -13.157 13.327 1.00 0.00 C ATOM 502 O GLY A 34 -23.509 -13.413 12.283 1.00 0.00 O ATOM 0 H GLY A 34 -23.114 -11.966 15.667 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -25.104 -11.574 14.368 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -24.108 -11.036 13.030 1.00 0.00 H new ATOM 506 N GLY A 35 -24.740 -14.080 14.045 1.00 0.00 N ATOM 507 CA GLY A 35 -24.755 -15.467 13.619 1.00 0.00 C ATOM 508 C GLY A 35 -26.065 -15.857 12.958 1.00 0.00 C ATOM 509 O GLY A 35 -27.123 -15.349 13.328 1.00 0.00 O ATOM 0 H GLY A 35 -25.242 -13.892 14.912 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -23.935 -15.639 12.922 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -24.581 -16.111 14.481 1.00 0.00 H new ATOM 513 N PRO A 36 -26.025 -16.768 11.969 1.00 0.00 N ATOM 514 CA PRO A 36 -27.230 -17.218 11.262 1.00 0.00 C ATOM 515 C PRO A 36 -28.299 -17.743 12.215 1.00 0.00 C ATOM 516 O PRO A 36 -29.493 -17.536 11.998 1.00 0.00 O ATOM 517 CB PRO A 36 -26.720 -18.346 10.360 1.00 0.00 C ATOM 518 CG PRO A 36 -25.269 -18.063 10.180 1.00 0.00 C ATOM 519 CD PRO A 36 -24.809 -17.428 11.462 1.00 0.00 C ATOM 0 HA PRO A 36 -27.707 -16.403 10.717 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -26.879 -19.322 10.819 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -27.243 -18.355 9.404 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -24.715 -18.980 9.978 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -25.103 -17.397 9.333 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -24.431 -18.170 12.165 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -24.005 -16.713 11.291 1.00 0.00 H new ATOM 527 N SER A 37 -27.862 -18.422 13.271 1.00 0.00 N ATOM 528 CA SER A 37 -28.782 -18.975 14.259 1.00 0.00 C ATOM 529 C SER A 37 -29.687 -17.888 14.827 1.00 0.00 C ATOM 530 O SER A 37 -30.910 -18.030 14.848 1.00 0.00 O ATOM 531 CB SER A 37 -28.003 -19.649 15.390 1.00 0.00 C ATOM 532 OG SER A 37 -28.736 -20.728 15.944 1.00 0.00 O ATOM 0 H SER A 37 -26.877 -18.602 13.465 1.00 0.00 H new ATOM 0 HA SER A 37 -29.405 -19.719 13.763 1.00 0.00 H new ATOM 0 HB2 SER A 37 -27.047 -20.011 15.011 1.00 0.00 H new ATOM 0 HB3 SER A 37 -27.781 -18.919 16.168 1.00 0.00 H new ATOM 0 HG SER A 37 -28.215 -21.142 16.663 1.00 0.00 H new ATOM 538 N ILE A 38 -29.078 -16.799 15.284 1.00 0.00 N ATOM 539 CA ILE A 38 -29.828 -15.686 15.848 1.00 0.00 C ATOM 540 C ILE A 38 -30.711 -15.030 14.793 1.00 0.00 C ATOM 541 O ILE A 38 -31.931 -14.966 14.942 1.00 0.00 O ATOM 542 CB ILE A 38 -28.888 -14.624 16.448 1.00 0.00 C ATOM 543 CG1 ILE A 38 -27.897 -15.276 17.415 1.00 0.00 C ATOM 544 CG2 ILE A 38 -29.688 -13.537 17.151 1.00 0.00 C ATOM 545 CD1 ILE A 38 -26.488 -15.360 16.870 1.00 0.00 C ATOM 0 H ILE A 38 -28.067 -16.665 15.274 1.00 0.00 H new ATOM 0 HA ILE A 38 -30.455 -16.094 16.640 1.00 0.00 H new ATOM 0 HB ILE A 38 -28.325 -14.162 15.637 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -27.885 -14.710 18.346 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -28.245 -16.280 17.657 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -29.006 -12.796 17.568 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -30.354 -13.055 16.435 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -30.277 -13.980 17.954 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -25.840 -15.833 17.608 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -26.487 -15.951 15.954 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -26.121 -14.357 16.655 1.00 0.00 H new ATOM 557 N LYS A 39 -30.090 -14.543 13.724 1.00 0.00 N ATOM 558 CA LYS A 39 -30.823 -13.889 12.644 1.00 0.00 C ATOM 559 C LYS A 39 -32.063 -14.688 12.248 1.00 0.00 C ATOM 560 O LYS A 39 -33.052 -14.124 11.779 1.00 0.00 O ATOM 561 CB LYS A 39 -29.915 -13.691 11.429 1.00 0.00 C ATOM 562 CG LYS A 39 -29.999 -12.297 10.830 1.00 0.00 C ATOM 563 CD LYS A 39 -28.662 -11.855 10.256 1.00 0.00 C ATOM 564 CE LYS A 39 -28.726 -10.434 9.722 1.00 0.00 C ATOM 565 NZ LYS A 39 -28.795 -9.431 10.821 1.00 0.00 N ATOM 0 H LYS A 39 -29.081 -14.588 13.581 1.00 0.00 H new ATOM 0 HA LYS A 39 -31.151 -12.915 13.007 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -28.884 -13.891 11.720 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -30.179 -14.423 10.665 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -30.756 -12.282 10.046 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -30.319 -11.590 11.595 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -27.895 -11.920 11.027 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -28.367 -12.533 9.455 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -27.849 -10.238 9.106 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -29.599 -10.327 9.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -28.735 -8.473 10.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -29.695 -9.537 11.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -28.004 -9.582 11.479 1.00 0.00 H new ATOM 579 N ASP A 40 -32.006 -16.003 12.440 1.00 0.00 N ATOM 580 CA ASP A 40 -33.127 -16.871 12.101 1.00 0.00 C ATOM 581 C ASP A 40 -34.054 -17.064 13.297 1.00 0.00 C ATOM 582 O ASP A 40 -35.233 -17.376 13.134 1.00 0.00 O ATOM 583 CB ASP A 40 -32.623 -18.226 11.604 1.00 0.00 C ATOM 584 CG ASP A 40 -33.750 -19.129 11.142 1.00 0.00 C ATOM 585 OD1 ASP A 40 -34.535 -18.700 10.270 1.00 0.00 O ATOM 586 OD2 ASP A 40 -33.848 -20.265 11.651 1.00 0.00 O ATOM 0 H ASP A 40 -31.197 -16.489 12.828 1.00 0.00 H new ATOM 0 HA ASP A 40 -33.693 -16.390 11.304 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -31.925 -18.071 10.781 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -32.070 -18.720 12.403 1.00 0.00 H new ATOM 591 N LYS A 41 -33.521 -16.860 14.496 1.00 0.00 N ATOM 592 CA LYS A 41 -34.307 -16.994 15.708 1.00 0.00 C ATOM 593 C LYS A 41 -35.272 -15.822 15.837 1.00 0.00 C ATOM 594 O LYS A 41 -36.277 -15.906 16.543 1.00 0.00 O ATOM 595 CB LYS A 41 -33.386 -17.066 16.927 1.00 0.00 C ATOM 596 CG LYS A 41 -34.031 -17.715 18.140 1.00 0.00 C ATOM 597 CD LYS A 41 -33.598 -17.036 19.431 1.00 0.00 C ATOM 598 CE LYS A 41 -34.656 -16.066 19.932 1.00 0.00 C ATOM 599 NZ LYS A 41 -35.232 -15.253 18.827 1.00 0.00 N ATOM 0 H LYS A 41 -32.547 -16.601 14.651 1.00 0.00 H new ATOM 0 HA LYS A 41 -34.885 -17.916 15.656 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -32.488 -17.624 16.661 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -33.068 -16.058 17.191 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -35.116 -17.665 18.047 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -33.763 -18.771 18.175 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -33.405 -17.791 20.193 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -32.662 -16.502 19.266 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -35.452 -16.622 20.427 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -34.217 -15.404 20.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -35.834 -14.504 19.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -34.463 -14.823 18.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -35.803 -15.863 18.208 1.00 0.00 H new ATOM 613 N TYR A 42 -34.962 -14.729 15.139 1.00 0.00 N ATOM 614 CA TYR A 42 -35.811 -13.539 15.166 1.00 0.00 C ATOM 615 C TYR A 42 -36.385 -13.249 13.784 1.00 0.00 C ATOM 616 O TYR A 42 -35.588 -13.058 12.841 1.00 0.00 O ATOM 617 CB TYR A 42 -35.026 -12.323 15.668 1.00 0.00 C ATOM 618 CG TYR A 42 -34.346 -12.546 16.997 1.00 0.00 C ATOM 619 CD1 TYR A 42 -33.238 -13.371 17.091 1.00 0.00 C ATOM 620 CD2 TYR A 42 -34.809 -11.935 18.155 1.00 0.00 C ATOM 621 CE1 TYR A 42 -32.606 -13.589 18.297 1.00 0.00 C ATOM 622 CE2 TYR A 42 -34.182 -12.144 19.369 1.00 0.00 C ATOM 623 CZ TYR A 42 -33.082 -12.973 19.436 1.00 0.00 C ATOM 624 OH TYR A 42 -32.456 -13.184 20.643 1.00 0.00 O ATOM 625 OXT TYR A 42 -37.626 -13.219 13.654 1.00 1.00 O ATOM 0 H TYR A 42 -34.133 -14.644 14.551 1.00 0.00 H new ATOM 0 HA TYR A 42 -36.635 -13.735 15.853 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -34.274 -12.055 14.926 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -35.704 -11.474 15.755 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -32.861 -13.854 16.201 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -35.672 -11.287 18.106 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -31.744 -14.238 18.350 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -34.552 -11.660 20.261 1.00 0.00 H new ATOM 0 HH TYR A 42 -32.916 -12.676 21.343 1.00 0.00 H new TER 635 TYR A 42