USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 271 hydrogens (4 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 NoAdj-H: A 18 SEP H2 : A 18 SEP N : A 17 SER C :(H bumps) USER MOD NoAdj-H: A 18 SEP H : A 18 SEP N : A 17 SER C :(H bumps) USER MOD Set 1.1: A 2 LYS NZ :NH3+ 169:sc= -0.0258 (180deg=-0.198) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ -159:sc= -0.791 (180deg=-1.79!) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0491 (180deg=-0.292) USER MOD Single : A 5 GLN : amide:sc= -0.0784 K(o=-0.078,f=-0.75) USER MOD Single : A 9 ASN :FLIP amide:sc=-0.00516 F(o=-5.5!,f=-0.0052) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 113:sc= 0.0377 USER MOD Single : A 16 THR OG1 : rot 38:sc= 0.472 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 25:sc= 0.491 USER MOD Single : A 27 ASN :FLIP amide:sc=-0.00352 F(o=-1,f=-0.0035) USER MOD Single : A 31 GLN : amide:sc= -0.354 X(o=-0.35,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -0.0414 (180deg=-0.319) USER MOD Single : A 35 THR OG1 : rot 23:sc= 1.41 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.569 11.364 3.965 1.00 15.12 N ATOM 2 CA GLU A 1 13.820 11.073 5.215 1.00 14.81 C ATOM 3 C GLU A 1 13.273 9.651 5.199 1.00 14.09 C ATOM 4 O GLU A 1 13.114 9.050 4.136 1.00 14.04 O ATOM 5 CB GLU A 1 12.667 12.065 5.388 1.00 15.49 C ATOM 6 CG GLU A 1 13.116 13.491 5.667 1.00 16.22 C ATOM 7 CD GLU A 1 13.767 14.147 4.465 1.00 16.63 C ATOM 8 OE1 GLU A 1 13.033 14.535 3.532 1.00 16.69 O ATOM 9 OE2 GLU A 1 15.010 14.275 4.457 1.00 17.01 O ATOM 0 H1 GLU A 1 15.216 12.162 4.126 1.00 15.12 H new ATOM 0 H2 GLU A 1 15.116 10.525 3.685 1.00 15.12 H new ATOM 0 H3 GLU A 1 13.899 11.609 3.208 1.00 15.12 H new ATOM 0 HA GLU A 1 14.510 11.174 6.053 1.00 14.81 H new ATOM 0 HB2 GLU A 1 12.056 12.057 4.486 1.00 15.49 H new ATOM 0 HB3 GLU A 1 12.031 11.728 6.207 1.00 15.49 H new ATOM 0 HG2 GLU A 1 12.256 14.084 5.977 1.00 16.22 H new ATOM 0 HG3 GLU A 1 13.819 13.489 6.500 1.00 16.22 H new ATOM 18 N LYS A 2 12.986 9.121 6.386 1.00 13.72 N ATOM 19 CA LYS A 2 12.455 7.767 6.519 1.00 13.19 C ATOM 20 C LYS A 2 13.409 6.743 5.913 1.00 12.05 C ATOM 21 O LYS A 2 13.411 6.523 4.701 1.00 11.96 O ATOM 22 CB LYS A 2 11.081 7.665 5.852 1.00 13.87 C ATOM 23 CG LYS A 2 10.487 6.267 5.886 1.00 14.32 C ATOM 24 CD LYS A 2 9.159 6.209 5.152 1.00 15.08 C ATOM 25 CE LYS A 2 8.615 4.792 5.099 1.00 15.61 C ATOM 26 NZ LYS A 2 8.403 4.228 6.462 1.00 16.09 N ATOM 0 H LYS A 2 13.113 9.611 7.272 1.00 13.72 H new ATOM 0 HA LYS A 2 12.350 7.550 7.582 1.00 13.19 H new ATOM 0 HB2 LYS A 2 10.395 8.353 6.346 1.00 13.87 H new ATOM 0 HB3 LYS A 2 11.166 7.989 4.815 1.00 13.87 H new ATOM 0 HG2 LYS A 2 11.185 5.563 5.434 1.00 14.32 H new ATOM 0 HG3 LYS A 2 10.346 5.955 6.921 1.00 14.32 H new ATOM 0 HD2 LYS A 2 8.438 6.858 5.649 1.00 15.08 H new ATOM 0 HD3 LYS A 2 9.285 6.590 4.139 1.00 15.08 H new ATOM 0 HE2 LYS A 2 7.672 4.785 4.552 1.00 15.61 H new ATOM 0 HE3 LYS A 2 9.308 4.157 4.547 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 7.862 3.342 6.391 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 9.324 4.037 6.906 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 7.874 4.911 7.042 1.00 16.09 H new ATOM 40 N LEU A 3 14.218 6.120 6.771 1.00 11.32 N ATOM 41 CA LEU A 3 15.187 5.115 6.338 1.00 10.29 C ATOM 42 C LEU A 3 16.257 5.732 5.441 1.00 9.21 C ATOM 43 O LEU A 3 15.965 6.582 4.599 1.00 9.00 O ATOM 44 CB LEU A 3 14.484 3.967 5.605 1.00 10.27 C ATOM 45 CG LEU A 3 15.377 2.780 5.242 1.00 10.39 C ATOM 46 CD1 LEU A 3 15.936 2.124 6.496 1.00 10.65 C ATOM 47 CD2 LEU A 3 14.603 1.768 4.410 1.00 10.84 C ATOM 0 H LEU A 3 14.220 6.296 7.776 1.00 11.32 H new ATOM 0 HA LEU A 3 15.674 4.718 7.229 1.00 10.29 H new ATOM 0 HB2 LEU A 3 13.665 3.607 6.228 1.00 10.27 H new ATOM 0 HB3 LEU A 3 14.040 4.360 4.690 1.00 10.27 H new ATOM 0 HG LEU A 3 16.213 3.149 4.648 1.00 10.39 H new ATOM 0 HD11 LEU A 3 16.568 1.282 6.215 1.00 10.65 H new ATOM 0 HD12 LEU A 3 16.526 2.851 7.055 1.00 10.65 H new ATOM 0 HD13 LEU A 3 15.114 1.769 7.118 1.00 10.65 H new ATOM 0 HD21 LEU A 3 15.253 0.929 4.160 1.00 10.84 H new ATOM 0 HD22 LEU A 3 13.747 1.407 4.980 1.00 10.84 H new ATOM 0 HD23 LEU A 3 14.254 2.242 3.493 1.00 10.84 H new ATOM 59 N LYS A 4 17.497 5.297 5.629 1.00 8.75 N ATOM 60 CA LYS A 4 18.614 5.809 4.844 1.00 7.88 C ATOM 61 C LYS A 4 19.099 4.771 3.835 1.00 6.56 C ATOM 62 O LYS A 4 18.775 3.589 3.940 1.00 6.12 O ATOM 63 CB LYS A 4 19.764 6.217 5.767 1.00 8.37 C ATOM 64 CG LYS A 4 19.345 7.167 6.879 1.00 9.77 C ATOM 65 CD LYS A 4 18.748 8.450 6.322 1.00 10.39 C ATOM 66 CE LYS A 4 18.401 9.430 7.430 1.00 11.36 C ATOM 67 NZ LYS A 4 19.608 9.865 8.184 1.00 12.01 N ATOM 0 H LYS A 4 17.755 4.591 6.318 1.00 8.75 H new ATOM 0 HA LYS A 4 18.267 6.684 4.294 1.00 7.88 H new ATOM 0 HB2 LYS A 4 20.198 5.321 6.210 1.00 8.37 H new ATOM 0 HB3 LYS A 4 20.546 6.689 5.172 1.00 8.37 H new ATOM 0 HG2 LYS A 4 18.616 6.675 7.523 1.00 9.77 H new ATOM 0 HG3 LYS A 4 20.209 7.406 7.499 1.00 9.77 H new ATOM 0 HD2 LYS A 4 19.455 8.913 5.634 1.00 10.39 H new ATOM 0 HD3 LYS A 4 17.851 8.216 5.748 1.00 10.39 H new ATOM 0 HE2 LYS A 4 17.907 10.302 7.002 1.00 11.36 H new ATOM 0 HE3 LYS A 4 17.692 8.966 8.116 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 19.379 10.707 8.750 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 19.919 9.098 8.814 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 20.371 10.094 7.516 1.00 12.01 H new ATOM 81 N GLN A 5 19.883 5.226 2.862 1.00 6.18 N ATOM 82 CA GLN A 5 20.414 4.342 1.833 1.00 5.10 C ATOM 83 C GLN A 5 21.559 3.499 2.379 1.00 4.85 C ATOM 84 O GLN A 5 22.108 3.791 3.441 1.00 5.41 O ATOM 85 CB GLN A 5 20.891 5.157 0.628 1.00 5.37 C ATOM 86 CG GLN A 5 21.964 6.178 0.970 1.00 6.31 C ATOM 87 CD GLN A 5 22.475 6.917 -0.250 1.00 6.77 C ATOM 88 OE1 GLN A 5 23.442 6.495 -0.885 1.00 6.74 O ATOM 89 NE2 GLN A 5 21.827 8.027 -0.587 1.00 7.51 N ATOM 0 H GLN A 5 20.164 6.202 2.766 1.00 6.18 H new ATOM 0 HA GLN A 5 19.615 3.672 1.515 1.00 5.10 H new ATOM 0 HB2 GLN A 5 21.278 4.476 -0.130 1.00 5.37 H new ATOM 0 HB3 GLN A 5 20.038 5.673 0.188 1.00 5.37 H new ATOM 0 HG2 GLN A 5 21.562 6.897 1.684 1.00 6.31 H new ATOM 0 HG3 GLN A 5 22.797 5.674 1.460 1.00 6.31 H new ATOM 0 HE21 GLN A 5 21.030 8.341 -0.033 1.00 7.51 H new ATOM 0 HE22 GLN A 5 22.126 8.565 -1.400 1.00 7.51 H new ATOM 98 N ASP A 6 21.918 2.452 1.642 1.00 4.37 N ATOM 99 CA ASP A 6 22.998 1.561 2.049 1.00 4.44 C ATOM 100 C ASP A 6 23.650 0.911 0.828 1.00 3.95 C ATOM 101 O ASP A 6 23.521 1.411 -0.289 1.00 4.03 O ATOM 102 CB ASP A 6 22.465 0.491 3.006 1.00 5.16 C ATOM 103 CG ASP A 6 21.605 -0.542 2.303 1.00 6.02 C ATOM 104 OD1 ASP A 6 20.402 -0.275 2.100 1.00 6.55 O ATOM 105 OD2 ASP A 6 22.136 -1.617 1.957 1.00 6.42 O ATOM 0 H ASP A 6 21.475 2.200 0.758 1.00 4.37 H new ATOM 0 HA ASP A 6 23.756 2.148 2.567 1.00 4.44 H new ATOM 0 HB2 ASP A 6 23.304 -0.009 3.491 1.00 5.16 H new ATOM 0 HB3 ASP A 6 21.882 0.970 3.793 1.00 5.16 H new ATOM 110 N ILE A 7 24.344 -0.203 1.045 1.00 4.03 N ATOM 111 CA ILE A 7 25.017 -0.915 -0.038 1.00 4.18 C ATOM 112 C ILE A 7 24.027 -1.786 -0.818 1.00 4.03 C ATOM 113 O ILE A 7 24.396 -2.820 -1.378 1.00 4.59 O ATOM 114 CB ILE A 7 26.155 -1.805 0.502 1.00 5.06 C ATOM 115 CG1 ILE A 7 26.932 -1.075 1.606 1.00 5.77 C ATOM 116 CG2 ILE A 7 27.099 -2.208 -0.626 1.00 5.52 C ATOM 117 CD1 ILE A 7 27.957 -1.946 2.304 1.00 6.57 C ATOM 0 H ILE A 7 24.455 -0.633 1.963 1.00 4.03 H new ATOM 0 HA ILE A 7 25.439 -0.163 -0.704 1.00 4.18 H new ATOM 0 HB ILE A 7 25.712 -2.706 0.925 1.00 5.06 H new ATOM 0 HG12 ILE A 7 27.436 -0.211 1.173 1.00 5.77 H new ATOM 0 HG13 ILE A 7 26.226 -0.695 2.345 1.00 5.77 H new ATOM 0 HG21 ILE A 7 27.896 -2.836 -0.227 1.00 5.52 H new ATOM 0 HG22 ILE A 7 26.545 -2.763 -1.383 1.00 5.52 H new ATOM 0 HG23 ILE A 7 27.532 -1.314 -1.075 1.00 5.52 H new ATOM 0 HD11 ILE A 7 28.467 -1.364 3.071 1.00 6.57 H new ATOM 0 HD12 ILE A 7 27.457 -2.797 2.767 1.00 6.57 H new ATOM 0 HD13 ILE A 7 28.685 -2.305 1.577 1.00 6.57 H new ATOM 129 N LEU A 8 22.771 -1.359 -0.856 1.00 3.78 N ATOM 130 CA LEU A 8 21.731 -2.097 -1.568 1.00 4.24 C ATOM 131 C LEU A 8 20.829 -1.153 -2.355 1.00 4.15 C ATOM 132 O LEU A 8 19.959 -1.593 -3.107 1.00 4.91 O ATOM 133 CB LEU A 8 20.892 -2.917 -0.585 1.00 5.10 C ATOM 134 CG LEU A 8 21.631 -4.066 0.104 1.00 6.03 C ATOM 135 CD1 LEU A 8 20.825 -4.579 1.286 1.00 6.66 C ATOM 136 CD2 LEU A 8 21.904 -5.191 -0.882 1.00 6.63 C ATOM 0 H LEU A 8 22.446 -0.505 -0.402 1.00 3.78 H new ATOM 0 HA LEU A 8 22.221 -2.771 -2.271 1.00 4.24 H new ATOM 0 HB2 LEU A 8 20.501 -2.247 0.181 1.00 5.10 H new ATOM 0 HB3 LEU A 8 20.034 -3.326 -1.118 1.00 5.10 H new ATOM 0 HG LEU A 8 22.586 -3.692 0.472 1.00 6.03 H new ATOM 0 HD11 LEU A 8 21.363 -5.396 1.766 1.00 6.66 H new ATOM 0 HD12 LEU A 8 20.676 -3.772 2.003 1.00 6.66 H new ATOM 0 HD13 LEU A 8 19.856 -4.938 0.938 1.00 6.66 H new ATOM 0 HD21 LEU A 8 22.430 -6.000 -0.375 1.00 6.63 H new ATOM 0 HD22 LEU A 8 20.960 -5.565 -1.278 1.00 6.63 H new ATOM 0 HD23 LEU A 8 22.518 -4.816 -1.701 1.00 6.63 H new ATOM 148 N ASN A 9 21.042 0.148 -2.176 1.00 3.64 N ATOM 149 CA ASN A 9 20.245 1.154 -2.869 1.00 4.09 C ATOM 150 C ASN A 9 20.883 2.534 -2.754 1.00 3.65 C ATOM 151 O ASN A 9 20.188 3.548 -2.671 1.00 4.39 O ATOM 152 CB ASN A 9 18.818 1.187 -2.308 1.00 4.82 C ATOM 153 CG ASN A 9 18.753 1.698 -0.879 1.00 5.28 C ATOM 154 OD1 ASN A 9 19.774 1.394 -0.084 1.00 5.88 O flip ATOM 155 ND2 ASN A 9 17.788 2.356 -0.490 1.00 5.40 N flip ATOM 0 H ASN A 9 21.759 0.529 -1.558 1.00 3.64 H new ATOM 0 HA ASN A 9 20.205 0.881 -3.924 1.00 4.09 H new ATOM 0 HB2 ASN A 9 18.199 1.820 -2.943 1.00 4.82 H new ATOM 0 HB3 ASN A 9 18.394 0.184 -2.349 1.00 4.82 H new ATOM 0 HD21 ASN A 9 17.024 2.569 -1.131 1.00 5.40 H new ATOM 0 HD22 ASN A 9 17.753 2.689 0.474 1.00 5.40 H new ATOM 162 N LEU A 10 22.213 2.573 -2.766 1.00 2.89 N ATOM 163 CA LEU A 10 22.944 3.836 -2.667 1.00 3.16 C ATOM 164 C LEU A 10 22.780 4.669 -3.935 1.00 3.00 C ATOM 165 O LEU A 10 23.415 5.713 -4.090 1.00 3.34 O ATOM 166 CB LEU A 10 24.433 3.579 -2.397 1.00 4.00 C ATOM 167 CG LEU A 10 25.282 3.251 -3.629 1.00 4.95 C ATOM 168 CD1 LEU A 10 26.754 3.185 -3.254 1.00 5.53 C ATOM 169 CD2 LEU A 10 24.838 1.941 -4.265 1.00 5.82 C ATOM 0 H LEU A 10 22.807 1.747 -2.843 1.00 2.89 H new ATOM 0 HA LEU A 10 22.525 4.397 -1.832 1.00 3.16 H new ATOM 0 HB2 LEU A 10 24.853 4.460 -1.912 1.00 4.00 H new ATOM 0 HB3 LEU A 10 24.519 2.755 -1.689 1.00 4.00 H new ATOM 0 HG LEU A 10 25.141 4.047 -4.360 1.00 4.95 H new ATOM 0 HD11 LEU A 10 27.345 2.951 -4.140 1.00 5.53 H new ATOM 0 HD12 LEU A 10 27.070 4.147 -2.850 1.00 5.53 H new ATOM 0 HD13 LEU A 10 26.904 2.410 -2.503 1.00 5.53 H new ATOM 0 HD21 LEU A 10 25.457 1.732 -5.137 1.00 5.82 H new ATOM 0 HD22 LEU A 10 24.944 1.132 -3.543 1.00 5.82 H new ATOM 0 HD23 LEU A 10 23.795 2.020 -4.571 1.00 5.82 H new ATOM 181 N ARG A 11 21.923 4.202 -4.835 1.00 3.22 N ATOM 182 CA ARG A 11 21.669 4.899 -6.090 1.00 3.83 C ATOM 183 C ARG A 11 21.031 6.260 -5.842 1.00 3.89 C ATOM 184 O ARG A 11 21.709 7.289 -5.855 1.00 4.53 O ATOM 185 CB ARG A 11 20.768 4.054 -6.992 1.00 4.72 C ATOM 186 CG ARG A 11 21.385 2.724 -7.395 1.00 5.10 C ATOM 187 CD ARG A 11 20.416 1.887 -8.215 1.00 6.23 C ATOM 188 NE ARG A 11 21.025 0.642 -8.677 1.00 6.90 N ATOM 189 CZ ARG A 11 20.331 -0.379 -9.171 1.00 7.99 C ATOM 190 NH1 ARG A 11 19.010 -0.309 -9.257 1.00 8.52 N ATOM 191 NH2 ARG A 11 20.960 -1.471 -9.580 1.00 8.73 N ATOM 0 H ARG A 11 21.390 3.340 -4.718 1.00 3.22 H new ATOM 0 HA ARG A 11 22.626 5.056 -6.588 1.00 3.83 H new ATOM 0 HB2 ARG A 11 19.826 3.867 -6.477 1.00 4.72 H new ATOM 0 HB3 ARG A 11 20.532 4.623 -7.891 1.00 4.72 H new ATOM 0 HG2 ARG A 11 22.292 2.902 -7.972 1.00 5.10 H new ATOM 0 HG3 ARG A 11 21.679 2.172 -6.502 1.00 5.10 H new ATOM 0 HD2 ARG A 11 19.535 1.659 -7.614 1.00 6.23 H new ATOM 0 HD3 ARG A 11 20.075 2.465 -9.074 1.00 6.23 H new ATOM 0 HE ARG A 11 22.039 0.551 -8.617 1.00 6.90 H new ATOM 0 HH11 ARG A 11 18.522 0.530 -8.944 1.00 8.52 H new ATOM 0 HH12 ARG A 11 18.481 -1.094 -9.637 1.00 8.52 H new ATOM 0 HH21 ARG A 11 21.976 -1.528 -9.516 1.00 8.73 H new ATOM 0 HH22 ARG A 11 20.428 -2.254 -9.959 1.00 8.73 H new ATOM 205 N THR A 12 19.727 6.255 -5.615 1.00 3.70 N ATOM 206 CA THR A 12 18.985 7.485 -5.358 1.00 4.16 C ATOM 207 C THR A 12 18.142 7.358 -4.095 1.00 3.92 C ATOM 208 O THR A 12 17.346 8.244 -3.778 1.00 4.67 O ATOM 209 CB THR A 12 18.067 7.845 -6.541 1.00 5.12 C ATOM 210 OG1 THR A 12 17.200 6.744 -6.840 1.00 5.44 O ATOM 211 CG2 THR A 12 18.884 8.203 -7.773 1.00 5.83 C ATOM 0 H THR A 12 19.156 5.410 -5.603 1.00 3.70 H new ATOM 0 HA THR A 12 19.720 8.279 -5.226 1.00 4.16 H new ATOM 0 HB THR A 12 17.470 8.712 -6.258 1.00 5.12 H new ATOM 0 HG1 THR A 12 16.618 6.981 -7.592 1.00 5.44 H new ATOM 0 HG21 THR A 12 18.213 8.453 -8.595 1.00 5.83 H new ATOM 0 HG22 THR A 12 19.521 9.059 -7.551 1.00 5.83 H new ATOM 0 HG23 THR A 12 19.505 7.353 -8.058 1.00 5.83 H new ATOM 219 N ASP A 13 18.327 6.253 -3.376 1.00 3.22 N ATOM 220 CA ASP A 13 17.589 6.000 -2.143 1.00 3.33 C ATOM 221 C ASP A 13 16.083 6.065 -2.381 1.00 3.09 C ATOM 222 O ASP A 13 15.461 7.114 -2.208 1.00 3.22 O ATOM 223 CB ASP A 13 17.994 7.005 -1.064 1.00 3.75 C ATOM 224 CG ASP A 13 17.269 6.769 0.248 1.00 4.30 C ATOM 225 OD1 ASP A 13 16.179 7.346 0.438 1.00 4.78 O ATOM 226 OD2 ASP A 13 17.796 6.003 1.085 1.00 4.64 O ATOM 0 H ASP A 13 18.985 5.516 -3.629 1.00 3.22 H new ATOM 0 HA ASP A 13 17.838 4.995 -1.803 1.00 3.33 H new ATOM 0 HB2 ASP A 13 19.069 6.942 -0.898 1.00 3.75 H new ATOM 0 HB3 ASP A 13 17.784 8.015 -1.415 1.00 3.75 H new ATOM 231 N ILE A 14 15.504 4.938 -2.788 1.00 3.29 N ATOM 232 CA ILE A 14 14.070 4.865 -3.045 1.00 3.41 C ATOM 233 C ILE A 14 13.291 4.778 -1.738 1.00 3.25 C ATOM 234 O ILE A 14 12.465 5.641 -1.437 1.00 3.86 O ATOM 235 CB ILE A 14 13.714 3.650 -3.923 1.00 4.31 C ATOM 236 CG1 ILE A 14 14.574 3.633 -5.189 1.00 4.96 C ATOM 237 CG2 ILE A 14 12.234 3.674 -4.281 1.00 4.85 C ATOM 238 CD1 ILE A 14 14.375 2.398 -6.044 1.00 5.69 C ATOM 0 H ILE A 14 16.006 4.064 -2.946 1.00 3.29 H new ATOM 0 HA ILE A 14 13.794 5.776 -3.576 1.00 3.41 H new ATOM 0 HB ILE A 14 13.919 2.740 -3.358 1.00 4.31 H new ATOM 0 HG12 ILE A 14 14.346 4.517 -5.784 1.00 4.96 H new ATOM 0 HG13 ILE A 14 15.624 3.702 -4.905 1.00 4.96 H new ATOM 0 HG21 ILE A 14 11.996 2.810 -4.902 1.00 4.85 H new ATOM 0 HG22 ILE A 14 11.638 3.641 -3.369 1.00 4.85 H new ATOM 0 HG23 ILE A 14 12.007 4.588 -4.829 1.00 4.85 H new ATOM 0 HD11 ILE A 14 15.017 2.457 -6.923 1.00 5.69 H new ATOM 0 HD12 ILE A 14 14.631 1.510 -5.466 1.00 5.69 H new ATOM 0 HD13 ILE A 14 13.333 2.338 -6.359 1.00 5.69 H new ATOM 250 N SER A 15 13.563 3.726 -0.969 1.00 2.93 N ATOM 251 CA SER A 15 12.899 3.509 0.313 1.00 3.17 C ATOM 252 C SER A 15 11.385 3.408 0.142 1.00 3.04 C ATOM 253 O SER A 15 10.693 4.420 0.032 1.00 3.46 O ATOM 254 CB SER A 15 13.241 4.632 1.293 1.00 3.92 C ATOM 255 OG SER A 15 14.634 4.688 1.540 1.00 4.48 O ATOM 0 H SER A 15 14.243 3.007 -1.214 1.00 2.93 H new ATOM 0 HA SER A 15 13.261 2.564 0.717 1.00 3.17 H new ATOM 0 HB2 SER A 15 12.902 5.586 0.890 1.00 3.92 H new ATOM 0 HB3 SER A 15 12.708 4.475 2.231 1.00 3.92 H new ATOM 0 HG SER A 15 14.999 5.519 1.170 1.00 4.48 H new ATOM 261 N THR A 16 10.880 2.180 0.121 1.00 3.11 N ATOM 262 CA THR A 16 9.450 1.942 -0.033 1.00 3.49 C ATOM 263 C THR A 16 8.930 1.001 1.050 1.00 3.37 C ATOM 264 O THR A 16 9.292 -0.175 1.091 1.00 3.91 O ATOM 265 CB THR A 16 9.126 1.346 -1.416 1.00 4.41 C ATOM 266 OG1 THR A 16 9.868 0.137 -1.617 1.00 5.01 O ATOM 267 CG2 THR A 16 9.451 2.339 -2.521 1.00 4.91 C ATOM 0 H THR A 16 11.441 1.333 0.209 1.00 3.11 H new ATOM 0 HA THR A 16 8.955 2.909 0.062 1.00 3.49 H new ATOM 0 HB THR A 16 8.059 1.124 -1.451 1.00 4.41 H new ATOM 0 HG1 THR A 16 9.918 -0.360 -0.774 1.00 5.01 H new ATOM 0 HG21 THR A 16 9.214 1.897 -3.489 1.00 4.91 H new ATOM 0 HG22 THR A 16 8.861 3.245 -2.382 1.00 4.91 H new ATOM 0 HG23 THR A 16 10.511 2.588 -2.486 1.00 4.91 H new ATOM 275 N SER A 17 8.084 1.532 1.926 1.00 3.24 N ATOM 276 CA SER A 17 7.512 0.743 3.010 1.00 3.69 C ATOM 277 C SER A 17 6.006 0.587 2.827 1.00 3.45 C ATOM 278 O SER A 17 5.460 -0.507 2.979 1.00 3.97 O ATOM 279 CB SER A 17 7.810 1.400 4.359 1.00 4.53 C ATOM 280 OG SER A 17 9.208 1.495 4.582 1.00 5.14 O ATOM 0 H SER A 17 7.779 2.505 1.906 1.00 3.24 H new ATOM 0 HA SER A 17 7.968 -0.247 2.989 1.00 3.69 H new ATOM 0 HB2 SER A 17 7.365 2.395 4.389 1.00 4.53 H new ATOM 0 HB3 SER A 17 7.349 0.821 5.159 1.00 4.53 H new ATOM 0 HG SER A 17 9.373 1.920 5.450 1.00 5.14 H new HETATM 286 N SEP A 18 5.339 1.690 2.499 1.00 3.24 N HETATM 287 CA SEP A 18 3.896 1.678 2.291 1.00 3.51 C HETATM 288 CB SEP A 18 3.173 2.153 3.552 1.00 4.22 C HETATM 289 OG SEP A 18 1.768 2.025 3.414 1.00 4.91 O HETATM 290 C SEP A 18 3.513 2.562 1.109 1.00 3.38 C HETATM 291 O SEP A 18 4.136 3.598 0.871 1.00 3.80 O HETATM 292 P SEP A 18 1.172 1.318 4.733 1.00 5.94 P HETATM 293 O1P SEP A 18 1.217 2.365 5.955 1.00 6.40 O HETATM 294 O2P SEP A 18 -0.398 1.040 4.514 1.00 6.72 O HETATM 295 O3P SEP A 18 1.810 -0.153 4.875 1.00 6.40 O HETATM 0 HB3 SEP A 18 3.512 1.572 4.410 1.00 4.22 H new HETATM 0 HB2 SEP A 18 3.429 3.194 3.751 1.00 4.22 H new HETATM 0 HA SEP A 18 3.593 0.654 2.072 1.00 3.51 H new ATOM 300 N SER A 19 2.490 2.147 0.372 1.00 3.41 N ATOM 301 CA SER A 19 2.027 2.905 -0.784 1.00 3.79 C ATOM 302 C SER A 19 1.227 4.128 -0.349 1.00 3.53 C ATOM 303 O SER A 19 0.447 4.066 0.601 1.00 4.02 O ATOM 304 CB SER A 19 1.172 2.021 -1.694 1.00 4.61 C ATOM 305 OG SER A 19 0.040 1.521 -1.003 1.00 5.16 O ATOM 0 H SER A 19 1.966 1.291 0.554 1.00 3.41 H new ATOM 0 HA SER A 19 2.903 3.243 -1.337 1.00 3.79 H new ATOM 0 HB2 SER A 19 0.848 2.594 -2.563 1.00 4.61 H new ATOM 0 HB3 SER A 19 1.771 1.190 -2.066 1.00 4.61 H new ATOM 0 HG SER A 19 -0.491 0.961 -1.607 1.00 5.16 H new ATOM 311 N SER A 20 1.430 5.241 -1.049 1.00 3.31 N ATOM 312 CA SER A 20 0.732 6.481 -0.737 1.00 3.51 C ATOM 313 C SER A 20 -0.723 6.420 -1.194 1.00 3.30 C ATOM 314 O SER A 20 -1.483 7.371 -1.006 1.00 3.79 O ATOM 315 CB SER A 20 1.438 7.667 -1.398 1.00 4.38 C ATOM 316 OG SER A 20 1.477 7.518 -2.805 1.00 4.81 O ATOM 0 H SER A 20 2.074 5.308 -1.837 1.00 3.31 H new ATOM 0 HA SER A 20 0.747 6.614 0.345 1.00 3.51 H new ATOM 0 HB2 SER A 20 0.920 8.591 -1.141 1.00 4.38 H new ATOM 0 HB3 SER A 20 2.453 7.752 -1.010 1.00 4.38 H new ATOM 0 HG SER A 20 1.932 8.290 -3.203 1.00 4.81 H new ATOM 322 N ILE A 21 -1.105 5.300 -1.798 1.00 3.09 N ATOM 323 CA ILE A 21 -2.469 5.118 -2.281 1.00 3.24 C ATOM 324 C ILE A 21 -3.457 5.046 -1.122 1.00 2.99 C ATOM 325 O ILE A 21 -3.252 4.298 -0.166 1.00 3.33 O ATOM 326 CB ILE A 21 -2.601 3.837 -3.129 1.00 4.14 C ATOM 327 CG1 ILE A 21 -1.588 3.849 -4.277 1.00 4.88 C ATOM 328 CG2 ILE A 21 -4.020 3.703 -3.665 1.00 4.64 C ATOM 329 CD1 ILE A 21 -1.541 2.555 -5.059 1.00 5.67 C ATOM 0 H ILE A 21 -0.489 4.504 -1.965 1.00 3.09 H new ATOM 0 HA ILE A 21 -2.701 5.983 -2.903 1.00 3.24 H new ATOM 0 HB ILE A 21 -2.389 2.976 -2.496 1.00 4.14 H new ATOM 0 HG12 ILE A 21 -1.832 4.665 -4.957 1.00 4.88 H new ATOM 0 HG13 ILE A 21 -0.597 4.056 -3.873 1.00 4.88 H new ATOM 0 HG21 ILE A 21 -4.099 2.794 -4.262 1.00 4.64 H new ATOM 0 HG22 ILE A 21 -4.720 3.652 -2.831 1.00 4.64 H new ATOM 0 HG23 ILE A 21 -4.257 4.567 -4.286 1.00 4.64 H new ATOM 0 HD11 ILE A 21 -0.801 2.638 -5.855 1.00 5.67 H new ATOM 0 HD12 ILE A 21 -1.267 1.737 -4.393 1.00 5.67 H new ATOM 0 HD13 ILE A 21 -2.521 2.356 -5.493 1.00 5.67 H new ATOM 341 N SER A 22 -4.528 5.825 -1.217 1.00 3.04 N ATOM 342 CA SER A 22 -5.552 5.848 -0.176 1.00 3.37 C ATOM 343 C SER A 22 -6.443 4.615 -0.270 1.00 3.04 C ATOM 344 O SER A 22 -6.548 3.840 0.681 1.00 3.30 O ATOM 345 CB SER A 22 -6.397 7.116 -0.288 1.00 4.25 C ATOM 346 OG SER A 22 -5.600 8.276 -0.125 1.00 4.88 O ATOM 0 H SER A 22 -4.711 6.449 -2.003 1.00 3.04 H new ATOM 0 HA SER A 22 -5.053 5.842 0.793 1.00 3.37 H new ATOM 0 HB2 SER A 22 -6.890 7.143 -1.260 1.00 4.25 H new ATOM 0 HB3 SER A 22 -7.182 7.101 0.468 1.00 4.25 H new ATOM 0 HG SER A 22 -6.164 9.074 -0.203 1.00 4.88 H new ATOM 352 N SER A 23 -7.085 4.440 -1.419 1.00 3.13 N ATOM 353 CA SER A 23 -7.967 3.299 -1.635 1.00 3.35 C ATOM 354 C SER A 23 -7.240 2.186 -2.382 1.00 3.36 C ATOM 355 O SER A 23 -6.893 2.336 -3.553 1.00 3.88 O ATOM 356 CB SER A 23 -9.210 3.727 -2.417 1.00 4.13 C ATOM 357 OG SER A 23 -9.931 4.727 -1.720 1.00 4.88 O ATOM 0 H SER A 23 -7.012 5.073 -2.215 1.00 3.13 H new ATOM 0 HA SER A 23 -8.274 2.919 -0.661 1.00 3.35 H new ATOM 0 HB2 SER A 23 -8.916 4.103 -3.397 1.00 4.13 H new ATOM 0 HB3 SER A 23 -9.852 2.863 -2.587 1.00 4.13 H new ATOM 0 HG SER A 23 -10.720 4.985 -2.241 1.00 4.88 H new ATOM 363 N SER A 24 -7.013 1.072 -1.694 1.00 3.40 N ATOM 364 CA SER A 24 -6.326 -0.069 -2.286 1.00 3.90 C ATOM 365 C SER A 24 -6.961 -1.382 -1.840 1.00 3.96 C ATOM 366 O SER A 24 -6.950 -1.715 -0.654 1.00 4.39 O ATOM 367 CB SER A 24 -4.844 -0.054 -1.908 1.00 4.61 C ATOM 368 OG SER A 24 -4.677 -0.117 -0.503 1.00 5.15 O ATOM 0 H SER A 24 -7.296 0.935 -0.724 1.00 3.40 H new ATOM 0 HA SER A 24 -6.419 0.009 -3.369 1.00 3.90 H new ATOM 0 HB2 SER A 24 -4.337 -0.898 -2.376 1.00 4.61 H new ATOM 0 HB3 SER A 24 -4.376 0.852 -2.293 1.00 4.61 H new ATOM 0 HG SER A 24 -5.460 -0.546 -0.099 1.00 5.15 H new ATOM 374 N GLU A 25 -7.513 -2.121 -2.799 1.00 4.07 N ATOM 375 CA GLU A 25 -8.155 -3.402 -2.515 1.00 4.62 C ATOM 376 C GLU A 25 -9.286 -3.236 -1.506 1.00 4.68 C ATOM 377 O GLU A 25 -9.066 -3.284 -0.295 1.00 5.17 O ATOM 378 CB GLU A 25 -7.130 -4.412 -1.989 1.00 5.35 C ATOM 379 CG GLU A 25 -6.075 -4.813 -3.012 1.00 5.98 C ATOM 380 CD GLU A 25 -5.154 -3.668 -3.385 1.00 6.66 C ATOM 381 OE1 GLU A 25 -4.177 -3.427 -2.645 1.00 7.09 O ATOM 382 OE2 GLU A 25 -5.407 -3.015 -4.420 1.00 7.02 O ATOM 0 H GLU A 25 -7.529 -1.854 -3.783 1.00 4.07 H new ATOM 0 HA GLU A 25 -8.577 -3.778 -3.447 1.00 4.62 H new ATOM 0 HB2 GLU A 25 -6.633 -3.989 -1.116 1.00 5.35 H new ATOM 0 HB3 GLU A 25 -7.655 -5.306 -1.654 1.00 5.35 H new ATOM 0 HG2 GLU A 25 -5.482 -5.635 -2.612 1.00 5.98 H new ATOM 0 HG3 GLU A 25 -6.569 -5.184 -3.910 1.00 5.98 H new ATOM 389 N GLU A 26 -10.499 -3.037 -2.011 1.00 4.59 N ATOM 390 CA GLU A 26 -11.667 -2.872 -1.154 1.00 4.97 C ATOM 391 C GLU A 26 -12.305 -4.223 -0.850 1.00 5.28 C ATOM 392 O GLU A 26 -13.189 -4.333 -0.001 1.00 5.48 O ATOM 393 CB GLU A 26 -12.685 -1.942 -1.822 1.00 5.48 C ATOM 394 CG GLU A 26 -13.886 -1.619 -0.945 1.00 6.31 C ATOM 395 CD GLU A 26 -14.849 -0.652 -1.608 1.00 7.06 C ATOM 396 OE1 GLU A 26 -15.561 -1.072 -2.543 1.00 7.35 O ATOM 397 OE2 GLU A 26 -14.887 0.525 -1.195 1.00 7.57 O ATOM 0 H GLU A 26 -10.699 -2.986 -3.010 1.00 4.59 H new ATOM 0 HA GLU A 26 -11.346 -2.425 -0.214 1.00 4.97 H new ATOM 0 HB2 GLU A 26 -12.188 -1.012 -2.099 1.00 5.48 H new ATOM 0 HB3 GLU A 26 -13.034 -2.404 -2.746 1.00 5.48 H new ATOM 0 HG2 GLU A 26 -14.413 -2.542 -0.703 1.00 6.31 H new ATOM 0 HG3 GLU A 26 -13.540 -1.193 -0.003 1.00 6.31 H new ATOM 404 N ASN A 27 -11.841 -5.251 -1.552 1.00 5.74 N ATOM 405 CA ASN A 27 -12.358 -6.601 -1.365 1.00 6.47 C ATOM 406 C ASN A 27 -11.325 -7.492 -0.685 1.00 6.96 C ATOM 407 O ASN A 27 -10.138 -7.445 -1.012 1.00 7.28 O ATOM 408 CB ASN A 27 -12.764 -7.205 -2.713 1.00 7.13 C ATOM 409 CG ASN A 27 -13.868 -6.420 -3.397 1.00 7.39 C ATOM 410 OD1 ASN A 27 -14.747 -5.816 -2.604 1.00 7.45 O flip ATOM 411 ND2 ASN A 27 -13.930 -6.359 -4.623 1.00 7.88 N flip ATOM 0 H ASN A 27 -11.107 -5.175 -2.256 1.00 5.74 H new ATOM 0 HA ASN A 27 -13.236 -6.541 -0.722 1.00 6.47 H new ATOM 0 HB2 ASN A 27 -11.893 -7.244 -3.367 1.00 7.13 H new ATOM 0 HB3 ASN A 27 -13.095 -8.233 -2.561 1.00 7.13 H new ATOM 0 HD21 ASN A 27 -13.233 -6.838 -5.193 1.00 7.88 H new ATOM 0 HD22 ASN A 27 -14.678 -5.829 -5.070 1.00 7.88 H new ATOM 418 N ASP A 28 -11.784 -8.304 0.262 1.00 7.36 N ATOM 419 CA ASP A 28 -10.904 -9.209 0.992 1.00 8.13 C ATOM 420 C ASP A 28 -11.478 -10.621 1.014 1.00 8.78 C ATOM 421 O ASP A 28 -11.086 -11.448 1.840 1.00 8.92 O ATOM 422 CB ASP A 28 -10.694 -8.709 2.423 1.00 8.07 C ATOM 423 CG ASP A 28 -9.898 -7.421 2.473 1.00 8.34 C ATOM 424 OD1 ASP A 28 -10.506 -6.341 2.315 1.00 8.25 O ATOM 425 OD2 ASP A 28 -8.667 -7.490 2.672 1.00 8.86 O ATOM 0 H ASP A 28 -12.763 -8.354 0.542 1.00 7.36 H new ATOM 0 HA ASP A 28 -9.942 -9.233 0.480 1.00 8.13 H new ATOM 0 HB2 ASP A 28 -11.663 -8.553 2.896 1.00 8.07 H new ATOM 0 HB3 ASP A 28 -10.177 -9.475 3.001 1.00 8.07 H new ATOM 430 N PHE A 29 -12.402 -10.895 0.099 1.00 9.40 N ATOM 431 CA PHE A 29 -13.034 -12.206 0.014 1.00 10.21 C ATOM 432 C PHE A 29 -12.895 -12.788 -1.389 1.00 10.89 C ATOM 433 O PHE A 29 -13.072 -13.991 -1.595 1.00 11.63 O ATOM 434 CB PHE A 29 -14.513 -12.103 0.398 1.00 10.26 C ATOM 435 CG PHE A 29 -15.232 -13.424 0.398 1.00 10.82 C ATOM 436 CD1 PHE A 29 -15.070 -14.315 1.448 1.00 11.17 C ATOM 437 CD2 PHE A 29 -16.070 -13.771 -0.649 1.00 11.23 C ATOM 438 CE1 PHE A 29 -15.730 -15.529 1.451 1.00 11.89 C ATOM 439 CE2 PHE A 29 -16.733 -14.983 -0.650 1.00 11.94 C ATOM 440 CZ PHE A 29 -16.563 -15.863 0.399 1.00 12.27 C ATOM 0 H PHE A 29 -12.730 -10.224 -0.596 1.00 9.40 H new ATOM 0 HA PHE A 29 -12.530 -12.874 0.712 1.00 10.21 H new ATOM 0 HB2 PHE A 29 -14.591 -11.657 1.389 1.00 10.26 H new ATOM 0 HB3 PHE A 29 -15.013 -11.427 -0.296 1.00 10.26 H new ATOM 0 HD1 PHE A 29 -14.421 -14.057 2.272 1.00 11.17 H new ATOM 0 HD2 PHE A 29 -16.207 -13.087 -1.473 1.00 11.23 H new ATOM 0 HE1 PHE A 29 -15.595 -16.216 2.274 1.00 11.89 H new ATOM 0 HE2 PHE A 29 -17.384 -15.242 -1.472 1.00 11.94 H new ATOM 0 HZ PHE A 29 -17.080 -16.811 0.398 1.00 12.27 H new ATOM 450 N TRP A 30 -12.571 -11.934 -2.353 1.00 10.80 N ATOM 451 CA TRP A 30 -12.412 -12.369 -3.735 1.00 11.62 C ATOM 452 C TRP A 30 -11.003 -12.904 -3.990 1.00 11.74 C ATOM 453 O TRP A 30 -10.717 -14.067 -3.711 1.00 11.80 O ATOM 454 CB TRP A 30 -12.729 -11.222 -4.698 1.00 11.83 C ATOM 455 CG TRP A 30 -14.196 -10.969 -4.844 1.00 12.25 C ATOM 456 CD1 TRP A 30 -14.915 -9.956 -4.278 1.00 11.96 C ATOM 457 CD2 TRP A 30 -15.126 -11.749 -5.602 1.00 13.24 C ATOM 458 NE1 TRP A 30 -16.237 -10.058 -4.641 1.00 12.75 N ATOM 459 CE2 TRP A 30 -16.391 -11.151 -5.454 1.00 13.51 C ATOM 460 CE3 TRP A 30 -15.008 -12.895 -6.394 1.00 14.04 C ATOM 461 CZ2 TRP A 30 -17.531 -11.662 -6.070 1.00 14.52 C ATOM 462 CZ3 TRP A 30 -16.140 -13.402 -7.003 1.00 15.00 C ATOM 463 CH2 TRP A 30 -17.388 -12.785 -6.838 1.00 15.22 C ATOM 0 H TRP A 30 -12.413 -10.937 -2.203 1.00 10.80 H new ATOM 0 HA TRP A 30 -13.117 -13.181 -3.912 1.00 11.62 H new ATOM 0 HB2 TRP A 30 -12.243 -10.313 -4.344 1.00 11.83 H new ATOM 0 HB3 TRP A 30 -12.306 -11.449 -5.677 1.00 11.83 H new ATOM 0 HD1 TRP A 30 -14.506 -9.188 -3.639 1.00 11.96 H new ATOM 0 HE1 TRP A 30 -16.982 -9.424 -4.352 1.00 12.75 H new ATOM 0 HE3 TRP A 30 -14.050 -13.375 -6.527 1.00 14.04 H new ATOM 0 HZ2 TRP A 30 -18.494 -11.188 -5.946 1.00 14.52 H new ATOM 0 HZ3 TRP A 30 -16.062 -14.288 -7.616 1.00 15.00 H new ATOM 0 HH2 TRP A 30 -18.254 -13.205 -7.327 1.00 15.22 H new ATOM 474 N GLN A 31 -10.130 -12.051 -4.517 1.00 12.00 N ATOM 475 CA GLN A 31 -8.758 -12.450 -4.807 1.00 12.38 C ATOM 476 C GLN A 31 -7.786 -11.293 -4.559 1.00 12.61 C ATOM 477 O GLN A 31 -7.199 -10.757 -5.500 1.00 13.31 O ATOM 478 CB GLN A 31 -8.640 -12.935 -6.254 1.00 13.13 C ATOM 479 CG GLN A 31 -9.450 -14.189 -6.546 1.00 13.49 C ATOM 480 CD GLN A 31 -9.132 -14.812 -7.896 1.00 14.38 C ATOM 481 OE1 GLN A 31 -9.189 -16.032 -8.055 1.00 14.83 O ATOM 482 NE2 GLN A 31 -8.804 -13.982 -8.883 1.00 14.79 N ATOM 0 H GLN A 31 -10.348 -11.082 -4.751 1.00 12.00 H new ATOM 0 HA GLN A 31 -8.495 -13.268 -4.136 1.00 12.38 H new ATOM 0 HB2 GLN A 31 -8.966 -12.138 -6.923 1.00 13.13 H new ATOM 0 HB3 GLN A 31 -7.591 -13.130 -6.478 1.00 13.13 H new ATOM 0 HG2 GLN A 31 -9.264 -14.923 -5.762 1.00 13.49 H new ATOM 0 HG3 GLN A 31 -10.511 -13.944 -6.508 1.00 13.49 H new ATOM 0 HE21 GLN A 31 -8.767 -12.977 -8.713 1.00 14.79 H new ATOM 0 HE22 GLN A 31 -8.589 -14.351 -9.809 1.00 14.79 H new ATOM 491 N PRO A 32 -7.606 -10.891 -3.287 1.00 12.22 N ATOM 492 CA PRO A 32 -6.699 -9.795 -2.925 1.00 12.64 C ATOM 493 C PRO A 32 -5.243 -10.137 -3.220 1.00 13.28 C ATOM 494 O PRO A 32 -4.452 -9.266 -3.583 1.00 13.53 O ATOM 495 CB PRO A 32 -6.909 -9.619 -1.415 1.00 12.20 C ATOM 496 CG PRO A 32 -8.170 -10.351 -1.100 1.00 11.50 C ATOM 497 CD PRO A 32 -8.267 -11.462 -2.104 1.00 11.56 C ATOM 0 HA PRO A 32 -6.910 -8.892 -3.498 1.00 12.64 H new ATOM 0 HB2 PRO A 32 -6.069 -10.025 -0.852 1.00 12.20 H new ATOM 0 HB3 PRO A 32 -6.991 -8.565 -1.150 1.00 12.20 H new ATOM 0 HG2 PRO A 32 -8.149 -10.745 -0.084 1.00 11.50 H new ATOM 0 HG3 PRO A 32 -9.033 -9.688 -1.167 1.00 11.50 H new ATOM 0 HD2 PRO A 32 -7.765 -12.365 -1.757 1.00 11.56 H new ATOM 0 HD3 PRO A 32 -9.303 -11.732 -2.310 1.00 11.56 H new ATOM 505 N LYS A 33 -4.898 -11.410 -3.061 1.00 13.73 N ATOM 506 CA LYS A 33 -3.536 -11.874 -3.306 1.00 14.53 C ATOM 507 C LYS A 33 -3.534 -13.323 -3.800 1.00 14.94 C ATOM 508 O LYS A 33 -4.419 -14.103 -3.449 1.00 14.74 O ATOM 509 CB LYS A 33 -2.692 -11.750 -2.033 1.00 15.05 C ATOM 510 CG LYS A 33 -3.113 -12.690 -0.911 1.00 15.26 C ATOM 511 CD LYS A 33 -4.425 -12.263 -0.272 1.00 15.45 C ATOM 512 CE LYS A 33 -4.803 -13.174 0.885 1.00 15.92 C ATOM 513 NZ LYS A 33 -3.770 -13.166 1.957 1.00 15.96 N ATOM 0 H LYS A 33 -5.544 -12.141 -2.763 1.00 13.73 H new ATOM 0 HA LYS A 33 -3.099 -11.245 -4.082 1.00 14.53 H new ATOM 0 HB2 LYS A 33 -1.649 -11.944 -2.282 1.00 15.05 H new ATOM 0 HB3 LYS A 33 -2.748 -10.723 -1.672 1.00 15.05 H new ATOM 0 HG2 LYS A 33 -3.214 -13.702 -1.304 1.00 15.26 H new ATOM 0 HG3 LYS A 33 -2.332 -12.720 -0.151 1.00 15.26 H new ATOM 0 HD2 LYS A 33 -4.340 -11.236 0.084 1.00 15.45 H new ATOM 0 HD3 LYS A 33 -5.217 -12.276 -1.021 1.00 15.45 H new ATOM 0 HE2 LYS A 33 -5.760 -12.856 1.300 1.00 15.92 H new ATOM 0 HE3 LYS A 33 -4.937 -14.191 0.517 1.00 15.92 H new ATOM 0 HZ1 LYS A 33 -4.176 -13.553 2.833 1.00 15.96 H new ATOM 0 HZ2 LYS A 33 -2.960 -13.749 1.663 1.00 15.96 H new ATOM 0 HZ3 LYS A 33 -3.451 -12.190 2.125 1.00 15.96 H new ATOM 527 N PRO A 34 -2.535 -13.704 -4.621 1.00 15.67 N ATOM 528 CA PRO A 34 -2.426 -15.067 -5.159 1.00 16.28 C ATOM 529 C PRO A 34 -2.121 -16.101 -4.078 1.00 16.68 C ATOM 530 O PRO A 34 -1.987 -17.291 -4.368 1.00 17.30 O ATOM 531 CB PRO A 34 -1.259 -14.983 -6.155 1.00 17.11 C ATOM 532 CG PRO A 34 -1.021 -13.525 -6.369 1.00 17.01 C ATOM 533 CD PRO A 34 -1.439 -12.847 -5.098 1.00 16.12 C ATOM 0 HA PRO A 34 -3.364 -15.390 -5.610 1.00 16.28 H new ATOM 0 HB2 PRO A 34 -0.369 -15.472 -5.759 1.00 17.11 H new ATOM 0 HB3 PRO A 34 -1.506 -15.482 -7.092 1.00 17.11 H new ATOM 0 HG2 PRO A 34 0.028 -13.329 -6.589 1.00 17.01 H new ATOM 0 HG3 PRO A 34 -1.598 -13.156 -7.216 1.00 17.01 H new ATOM 0 HD2 PRO A 34 -0.622 -12.796 -4.378 1.00 16.12 H new ATOM 0 HD3 PRO A 34 -1.772 -11.824 -5.275 1.00 16.12 H new ATOM 541 N THR A 35 -2.008 -15.636 -2.834 1.00 16.46 N ATOM 542 CA THR A 35 -1.720 -16.509 -1.698 1.00 16.96 C ATOM 543 C THR A 35 -0.542 -17.437 -1.992 1.00 17.77 C ATOM 544 O THR A 35 0.613 -16.985 -1.853 1.00 18.01 O ATOM 545 CB THR A 35 -2.949 -17.351 -1.302 1.00 16.93 C ATOM 546 OG1 THR A 35 -3.358 -18.183 -2.397 1.00 16.96 O ATOM 547 CG2 THR A 35 -4.105 -16.454 -0.885 1.00 16.89 C ATOM 548 OXT THR A 35 -0.785 -18.609 -2.351 1.00 18.27 O ATOM 0 H THR A 35 -2.113 -14.652 -2.587 1.00 16.46 H new ATOM 0 HA THR A 35 -1.458 -15.858 -0.864 1.00 16.96 H new ATOM 0 HB THR A 35 -2.669 -17.980 -0.457 1.00 16.93 H new ATOM 0 HG1 THR A 35 -2.599 -18.325 -3.001 1.00 16.96 H new ATOM 0 HG21 THR A 35 -4.962 -17.069 -0.610 1.00 16.89 H new ATOM 0 HG22 THR A 35 -3.805 -15.847 -0.031 1.00 16.89 H new ATOM 0 HG23 THR A 35 -4.378 -15.803 -1.715 1.00 16.89 H new TER 556 THR A 35