USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 326 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 Single : A 3 TYR OH : rot -105:sc= 0.2! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0738 USER MOD Single : A 13 THR OG1 : rot -25:sc= -4.22! USER MOD Single : A 18 TYR OH : rot -141:sc= 0.0774 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.208 F(o=-2.5,f=-0.21) USER MOD Single : A 22 HIS : no HE2:sc= -1.12 K(o=-1.1,f=-4!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.715 USER MOD Single : A 33 TYR OH : rot 180:sc= 0.642 USER MOD Single : A 35 LYS NZ :NH3+ -157:sc= -0.814 (180deg=-2.28!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N TYR A 3 -8.860 -1.158 6.446 1.00 0.00 N ATOM 30 CA TYR A 3 -8.072 -2.401 6.199 1.00 0.00 C ATOM 31 C TYR A 3 -9.006 -3.604 6.344 1.00 0.00 C ATOM 32 O TYR A 3 -8.692 -4.703 5.931 1.00 0.00 O ATOM 33 CB TYR A 3 -6.915 -2.503 7.209 1.00 0.00 C ATOM 34 CG TYR A 3 -6.446 -1.119 7.605 1.00 0.00 C ATOM 35 CD1 TYR A 3 -5.980 -0.215 6.635 1.00 0.00 C ATOM 36 CD2 TYR A 3 -6.484 -0.736 8.952 1.00 0.00 C ATOM 37 CE1 TYR A 3 -5.560 1.065 7.017 1.00 0.00 C ATOM 38 CE2 TYR A 3 -6.065 0.545 9.331 1.00 0.00 C ATOM 39 CZ TYR A 3 -5.605 1.445 8.363 1.00 0.00 C ATOM 40 OH TYR A 3 -5.193 2.709 8.736 1.00 0.00 O ATOM 0 HA TYR A 3 -7.648 -2.379 5.195 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.241 -3.052 8.093 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.089 -3.064 6.772 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.946 -0.507 5.596 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.837 -1.431 9.700 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.201 1.760 6.272 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.097 0.838 10.370 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.314 2.653 9.165 1.00 0.00 H new ATOM 50 N ALA A 4 -10.166 -3.396 6.909 1.00 0.00 N ATOM 51 CA ALA A 4 -11.138 -4.514 7.061 1.00 0.00 C ATOM 52 C ALA A 4 -12.161 -4.420 5.926 1.00 0.00 C ATOM 53 O ALA A 4 -12.360 -5.355 5.176 1.00 0.00 O ATOM 54 CB ALA A 4 -11.854 -4.394 8.409 1.00 0.00 C ATOM 0 H ALA A 4 -10.481 -2.497 7.272 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.618 -5.471 7.021 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.565 -5.213 8.518 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.122 -4.439 9.215 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.386 -3.444 8.455 1.00 0.00 H new ATOM 60 N ASP A 5 -12.796 -3.287 5.786 1.00 0.00 N ATOM 61 CA ASP A 5 -13.789 -3.114 4.690 1.00 0.00 C ATOM 62 C ASP A 5 -13.043 -2.725 3.413 1.00 0.00 C ATOM 63 O ASP A 5 -12.609 -1.602 3.258 1.00 0.00 O ATOM 64 CB ASP A 5 -14.775 -2.006 5.063 1.00 0.00 C ATOM 65 CG ASP A 5 -16.065 -2.178 4.258 1.00 0.00 C ATOM 66 OD1 ASP A 5 -15.974 -2.578 3.108 1.00 0.00 O ATOM 67 OD2 ASP A 5 -17.122 -1.907 4.804 1.00 0.00 O ATOM 0 H ASP A 5 -12.668 -2.472 6.386 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.338 -4.043 4.534 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -14.992 -2.042 6.130 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -14.335 -1.030 4.860 1.00 0.00 H new ATOM 72 N LEU A 6 -12.881 -3.643 2.504 1.00 0.00 N ATOM 73 CA LEU A 6 -12.151 -3.335 1.250 1.00 0.00 C ATOM 74 C LEU A 6 -11.964 -4.658 0.493 1.00 0.00 C ATOM 75 O LEU A 6 -11.744 -5.695 1.088 1.00 0.00 O ATOM 76 CB LEU A 6 -10.783 -2.667 1.626 1.00 0.00 C ATOM 77 CG LEU A 6 -9.569 -3.571 1.346 1.00 0.00 C ATOM 78 CD1 LEU A 6 -8.302 -2.706 1.391 1.00 0.00 C ATOM 79 CD2 LEU A 6 -9.427 -4.668 2.392 1.00 0.00 C ATOM 0 H LEU A 6 -13.226 -4.600 2.579 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.694 -2.640 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.673 -1.739 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.794 -2.402 2.683 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.710 -4.038 0.371 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.429 -3.329 1.195 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.368 -1.925 0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.208 -2.250 2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.559 -5.284 2.158 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.298 -4.218 3.376 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -10.323 -5.289 2.392 1.00 0.00 H new ATOM 91 N SER A 7 -12.089 -4.646 -0.803 1.00 0.00 N ATOM 92 CA SER A 7 -11.956 -5.916 -1.576 1.00 0.00 C ATOM 93 C SER A 7 -10.564 -6.019 -2.197 1.00 0.00 C ATOM 94 O SER A 7 -9.777 -5.096 -2.138 1.00 0.00 O ATOM 95 CB SER A 7 -13.011 -5.944 -2.687 1.00 0.00 C ATOM 96 OG SER A 7 -13.917 -7.012 -2.448 1.00 0.00 O ATOM 0 H SER A 7 -12.277 -3.814 -1.362 1.00 0.00 H new ATOM 0 HA SER A 7 -12.103 -6.759 -0.900 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.548 -4.996 -2.718 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.531 -6.070 -3.657 1.00 0.00 H new ATOM 0 HG SER A 7 -14.594 -7.031 -3.156 1.00 0.00 H new ATOM 102 N ASP A 8 -10.253 -7.141 -2.795 1.00 0.00 N ATOM 103 CA ASP A 8 -8.912 -7.299 -3.419 1.00 0.00 C ATOM 104 C ASP A 8 -8.653 -6.119 -4.347 1.00 0.00 C ATOM 105 O ASP A 8 -7.613 -5.506 -4.296 1.00 0.00 O ATOM 106 CB ASP A 8 -8.853 -8.604 -4.214 1.00 0.00 C ATOM 107 CG ASP A 8 -9.635 -8.457 -5.521 1.00 0.00 C ATOM 108 OD1 ASP A 8 -10.848 -8.349 -5.454 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.007 -8.459 -6.567 1.00 0.00 O ATOM 0 H ASP A 8 -10.869 -7.950 -2.876 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.151 -7.329 -2.639 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.816 -8.862 -4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.269 -9.419 -3.622 1.00 0.00 H new ATOM 114 N THR A 9 -9.593 -5.790 -5.195 1.00 0.00 N ATOM 115 CA THR A 9 -9.380 -4.644 -6.111 1.00 0.00 C ATOM 116 C THR A 9 -8.807 -3.488 -5.316 1.00 0.00 C ATOM 117 O THR A 9 -7.834 -2.910 -5.713 1.00 0.00 O ATOM 118 CB THR A 9 -10.700 -4.197 -6.745 1.00 0.00 C ATOM 119 OG1 THR A 9 -11.161 -5.204 -7.634 1.00 0.00 O ATOM 120 CG2 THR A 9 -10.478 -2.886 -7.520 1.00 0.00 C ATOM 0 H THR A 9 -10.491 -6.265 -5.288 1.00 0.00 H new ATOM 0 HA THR A 9 -8.697 -4.950 -6.903 1.00 0.00 H new ATOM 0 HB THR A 9 -11.444 -4.034 -5.965 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.007 -4.920 -8.039 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.417 -2.567 -7.972 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.124 -2.115 -6.836 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.736 -3.047 -8.302 1.00 0.00 H new ATOM 128 N GLU A 10 -9.410 -3.149 -4.199 1.00 0.00 N ATOM 129 CA GLU A 10 -8.889 -2.006 -3.386 1.00 0.00 C ATOM 130 C GLU A 10 -7.467 -2.285 -2.941 1.00 0.00 C ATOM 131 O GLU A 10 -6.615 -1.424 -3.000 1.00 0.00 O ATOM 132 CB GLU A 10 -9.748 -1.790 -2.155 1.00 0.00 C ATOM 133 CG GLU A 10 -11.196 -1.610 -2.591 1.00 0.00 C ATOM 134 CD GLU A 10 -11.355 -0.260 -3.293 1.00 0.00 C ATOM 135 OE1 GLU A 10 -11.291 0.750 -2.612 1.00 0.00 O ATOM 136 OE2 GLU A 10 -11.538 -0.260 -4.499 1.00 0.00 O ATOM 0 H GLU A 10 -10.235 -3.612 -3.819 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.915 -1.112 -4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.660 -2.641 -1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.407 -0.912 -1.607 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.487 -2.417 -3.263 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.856 -1.661 -1.725 1.00 0.00 H new ATOM 143 N LEU A 11 -7.192 -3.475 -2.495 1.00 0.00 N ATOM 144 CA LEU A 11 -5.802 -3.771 -2.063 1.00 0.00 C ATOM 145 C LEU A 11 -4.882 -3.340 -3.180 1.00 0.00 C ATOM 146 O LEU A 11 -3.929 -2.627 -2.982 1.00 0.00 O ATOM 147 CB LEU A 11 -5.612 -5.261 -1.834 1.00 0.00 C ATOM 148 CG LEU A 11 -4.188 -5.483 -1.341 1.00 0.00 C ATOM 149 CD1 LEU A 11 -4.198 -6.580 -0.279 1.00 0.00 C ATOM 150 CD2 LEU A 11 -3.280 -5.891 -2.500 1.00 0.00 C ATOM 0 H LEU A 11 -7.857 -4.244 -2.411 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.589 -3.246 -1.132 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.331 -5.629 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.786 -5.814 -2.757 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.805 -4.556 -0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.183 -6.747 0.081 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.833 -6.275 0.553 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.586 -7.502 -0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.266 -6.046 -2.131 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.650 -6.815 -2.944 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.276 -5.103 -3.253 1.00 0.00 H new ATOM 162 N THR A 12 -5.194 -3.781 -4.359 1.00 0.00 N ATOM 163 CA THR A 12 -4.398 -3.431 -5.554 1.00 0.00 C ATOM 164 C THR A 12 -4.615 -1.954 -5.874 1.00 0.00 C ATOM 165 O THR A 12 -3.756 -1.303 -6.421 1.00 0.00 O ATOM 166 CB THR A 12 -4.861 -4.312 -6.716 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.523 -5.456 -6.193 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.646 -4.758 -7.526 1.00 0.00 C ATOM 0 H THR A 12 -5.992 -4.388 -4.547 1.00 0.00 H new ATOM 0 HA THR A 12 -3.335 -3.598 -5.380 1.00 0.00 H new ATOM 0 HB THR A 12 -5.541 -3.752 -7.358 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.825 -6.025 -6.931 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.972 -5.386 -8.355 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.128 -3.882 -7.916 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.970 -5.325 -6.886 1.00 0.00 H new ATOM 176 N THR A 13 -5.735 -1.401 -5.495 1.00 0.00 N ATOM 177 CA THR A 13 -5.940 0.048 -5.743 1.00 0.00 C ATOM 178 C THR A 13 -5.241 0.799 -4.608 1.00 0.00 C ATOM 179 O THR A 13 -5.184 2.005 -4.589 1.00 0.00 O ATOM 180 CB THR A 13 -7.425 0.418 -5.739 1.00 0.00 C ATOM 181 OG1 THR A 13 -8.217 -0.744 -5.867 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.722 1.349 -6.907 1.00 0.00 C ATOM 0 H THR A 13 -6.505 -1.884 -5.031 1.00 0.00 H new ATOM 0 HA THR A 13 -5.537 0.309 -6.721 1.00 0.00 H new ATOM 0 HB THR A 13 -7.660 0.914 -4.797 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.700 -1.444 -6.317 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.780 1.612 -6.903 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.123 2.255 -6.812 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.476 0.848 -7.843 1.00 0.00 H new ATOM 190 N LEU A 14 -4.704 0.073 -3.656 1.00 0.00 N ATOM 191 CA LEU A 14 -3.988 0.702 -2.522 1.00 0.00 C ATOM 192 C LEU A 14 -2.526 0.209 -2.556 1.00 0.00 C ATOM 193 O LEU A 14 -1.669 0.695 -1.845 1.00 0.00 O ATOM 194 CB LEU A 14 -4.630 0.271 -1.200 1.00 0.00 C ATOM 195 CG LEU A 14 -6.096 0.746 -1.138 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.805 0.049 0.024 1.00 0.00 C ATOM 197 CD2 LEU A 14 -6.183 2.265 -0.926 1.00 0.00 C ATOM 0 H LEU A 14 -4.737 -0.946 -3.625 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.035 1.788 -2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.588 -0.814 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.070 0.687 -0.363 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.572 0.497 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.842 0.383 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.778 -1.030 -0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.302 0.297 0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.229 2.568 -0.887 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.693 2.530 0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.688 2.777 -1.752 1.00 0.00 H new ATOM 209 N LEU A 15 -2.260 -0.772 -3.391 1.00 0.00 N ATOM 210 CA LEU A 15 -0.893 -1.361 -3.528 1.00 0.00 C ATOM 211 C LEU A 15 -0.411 -1.082 -4.957 1.00 0.00 C ATOM 212 O LEU A 15 0.728 -1.316 -5.312 1.00 0.00 O ATOM 213 CB LEU A 15 -1.021 -2.876 -3.221 1.00 0.00 C ATOM 214 CG LEU A 15 -0.708 -3.103 -1.760 1.00 0.00 C ATOM 215 CD1 LEU A 15 0.810 -3.168 -1.619 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.248 -1.968 -0.878 1.00 0.00 C ATOM 0 H LEU A 15 -2.959 -1.198 -4.000 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.163 -0.932 -2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.028 -3.224 -3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.336 -3.448 -3.847 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.184 -4.027 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.072 -3.331 -0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.197 -3.989 -2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.248 -2.230 -1.960 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.002 -2.169 0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.795 -1.024 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.330 -1.904 -0.990 1.00 0.00 H new ATOM 228 N ARG A 16 -1.296 -0.550 -5.764 1.00 0.00 N ATOM 229 CA ARG A 16 -0.965 -0.193 -7.174 1.00 0.00 C ATOM 230 C ARG A 16 -1.201 1.316 -7.383 1.00 0.00 C ATOM 231 O ARG A 16 -0.706 1.898 -8.329 1.00 0.00 O ATOM 232 CB ARG A 16 -1.909 -0.959 -8.106 1.00 0.00 C ATOM 233 CG ARG A 16 -1.307 -1.057 -9.513 1.00 0.00 C ATOM 234 CD ARG A 16 -1.756 0.146 -10.350 1.00 0.00 C ATOM 235 NE ARG A 16 -2.839 -0.276 -11.282 1.00 0.00 N ATOM 236 CZ ARG A 16 -4.078 0.049 -11.034 1.00 0.00 C ATOM 237 NH1 ARG A 16 -4.524 1.229 -11.367 1.00 0.00 N ATOM 238 NH2 ARG A 16 -4.872 -0.808 -10.451 1.00 0.00 N ATOM 0 H ARG A 16 -2.258 -0.344 -5.494 1.00 0.00 H new ATOM 0 HA ARG A 16 0.074 -0.444 -7.385 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.089 -1.958 -7.710 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.874 -0.455 -8.151 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.219 -1.085 -9.453 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.624 -1.984 -9.991 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.112 0.944 -9.698 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.913 0.547 -10.912 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.612 -0.819 -12.115 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.904 1.899 -11.822 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.493 1.482 -11.172 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.523 -1.730 -10.190 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.841 -0.555 -10.257 1.00 0.00 H new ATOM 252 N ARG A 17 -1.961 1.961 -6.516 1.00 0.00 N ATOM 253 CA ARG A 17 -2.223 3.414 -6.688 1.00 0.00 C ATOM 254 C ARG A 17 -1.106 4.188 -5.992 1.00 0.00 C ATOM 255 O ARG A 17 -0.750 5.283 -6.381 1.00 0.00 O ATOM 256 CB ARG A 17 -3.614 3.751 -6.098 1.00 0.00 C ATOM 257 CG ARG A 17 -3.524 4.232 -4.638 1.00 0.00 C ATOM 258 CD ARG A 17 -3.768 5.757 -4.578 1.00 0.00 C ATOM 259 NE ARG A 17 -3.341 6.324 -3.255 1.00 0.00 N ATOM 260 CZ ARG A 17 -2.287 7.088 -3.202 1.00 0.00 C ATOM 261 NH1 ARG A 17 -1.229 6.783 -3.899 1.00 0.00 N ATOM 262 NH2 ARG A 17 -2.294 8.161 -2.461 1.00 0.00 N ATOM 0 H ARG A 17 -2.405 1.534 -5.703 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.233 3.694 -7.741 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.087 4.523 -6.705 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.252 2.869 -6.150 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.261 3.711 -4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.543 3.994 -4.226 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.218 6.248 -5.381 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.825 5.965 -4.742 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.869 6.114 -2.408 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.227 5.948 -4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.403 7.380 -3.859 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.125 8.403 -1.922 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.468 8.758 -2.420 1.00 0.00 H new ATOM 276 N TYR A 18 -0.528 3.595 -4.988 1.00 0.00 N ATOM 277 CA TYR A 18 0.601 4.253 -4.272 1.00 0.00 C ATOM 278 C TYR A 18 1.897 3.784 -4.924 1.00 0.00 C ATOM 279 O TYR A 18 2.912 4.449 -4.877 1.00 0.00 O ATOM 280 CB TYR A 18 0.612 3.845 -2.793 1.00 0.00 C ATOM 281 CG TYR A 18 -0.041 4.915 -1.951 1.00 0.00 C ATOM 282 CD1 TYR A 18 0.457 6.224 -1.935 1.00 0.00 C ATOM 283 CD2 TYR A 18 -1.155 4.586 -1.180 1.00 0.00 C ATOM 284 CE1 TYR A 18 -0.169 7.198 -1.145 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.781 5.552 -0.390 1.00 0.00 C ATOM 286 CZ TYR A 18 -1.289 6.860 -0.372 1.00 0.00 C ATOM 287 OH TYR A 18 -1.904 7.819 0.407 1.00 0.00 O ATOM 0 H TYR A 18 -0.790 2.677 -4.629 1.00 0.00 H new ATOM 0 HA TYR A 18 0.495 5.336 -4.332 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.085 2.900 -2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.638 3.686 -2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.321 6.482 -2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.537 3.576 -1.194 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.211 8.209 -1.132 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.643 5.289 0.205 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.179 7.421 1.259 1.00 0.00 H new ATOM 297 N ASN A 19 1.855 2.627 -5.530 1.00 0.00 N ATOM 298 CA ASN A 19 3.063 2.073 -6.196 1.00 0.00 C ATOM 299 C ASN A 19 3.960 1.427 -5.146 1.00 0.00 C ATOM 300 O ASN A 19 5.171 1.501 -5.208 1.00 0.00 O ATOM 301 CB ASN A 19 3.812 3.188 -6.923 1.00 0.00 C ATOM 302 CG ASN A 19 4.783 2.586 -7.947 1.00 0.00 C ATOM 303 OD1 ASN A 19 5.027 1.302 -7.937 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 5.327 3.297 -8.768 1.00 0.00 N flip ATOM 0 H ASN A 19 1.024 2.038 -5.591 1.00 0.00 H new ATOM 0 HA ASN A 19 2.768 1.321 -6.928 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.103 3.846 -7.425 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.360 3.798 -6.205 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.139 4.299 -8.779 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.972 2.892 -9.447 1.00 0.00 H new ATOM 311 N ILE A 20 3.364 0.759 -4.198 1.00 0.00 N ATOM 312 CA ILE A 20 4.161 0.062 -3.153 1.00 0.00 C ATOM 313 C ILE A 20 4.742 -1.178 -3.830 1.00 0.00 C ATOM 314 O ILE A 20 4.077 -1.792 -4.634 1.00 0.00 O ATOM 315 CB ILE A 20 3.195 -0.356 -1.997 1.00 0.00 C ATOM 316 CG1 ILE A 20 2.806 0.839 -1.098 1.00 0.00 C ATOM 317 CG2 ILE A 20 3.834 -1.426 -1.109 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.342 0.693 -0.688 1.00 0.00 C ATOM 0 H ILE A 20 2.353 0.666 -4.103 1.00 0.00 H new ATOM 0 HA ILE A 20 4.952 0.686 -2.738 1.00 0.00 H new ATOM 0 HB ILE A 20 2.299 -0.746 -2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.444 0.869 -0.215 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.956 1.777 -1.632 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.142 -1.699 -0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.063 -2.307 -1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.753 -1.035 -0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.057 1.532 -0.053 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.714 0.682 -1.579 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.209 -0.239 -0.139 1.00 0.00 H new ATOM 330 N PRO A 21 5.958 -1.524 -3.501 1.00 0.00 N ATOM 331 CA PRO A 21 6.592 -2.701 -4.101 1.00 0.00 C ATOM 332 C PRO A 21 5.801 -3.939 -3.704 1.00 0.00 C ATOM 333 O PRO A 21 6.039 -4.557 -2.685 1.00 0.00 O ATOM 334 CB PRO A 21 8.025 -2.674 -3.546 1.00 0.00 C ATOM 335 CG PRO A 21 7.973 -1.785 -2.284 1.00 0.00 C ATOM 336 CD PRO A 21 6.789 -0.821 -2.499 1.00 0.00 C ATOM 0 HA PRO A 21 6.613 -2.709 -5.191 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.368 -3.679 -3.302 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.721 -2.269 -4.281 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.829 -2.387 -1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.906 -1.236 -2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.241 -0.644 -1.574 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.122 0.151 -2.863 1.00 0.00 H new ATOM 344 N HIS A 22 4.832 -4.277 -4.510 1.00 0.00 N ATOM 345 CA HIS A 22 3.970 -5.449 -4.206 1.00 0.00 C ATOM 346 C HIS A 22 3.977 -6.421 -5.391 1.00 0.00 C ATOM 347 O HIS A 22 3.981 -6.021 -6.539 1.00 0.00 O ATOM 348 CB HIS A 22 2.528 -4.976 -3.959 1.00 0.00 C ATOM 349 CG HIS A 22 1.873 -4.699 -5.277 1.00 0.00 C ATOM 350 ND1 HIS A 22 2.043 -3.511 -5.965 1.00 0.00 N ATOM 351 CD2 HIS A 22 1.090 -5.485 -6.066 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.376 -3.620 -7.127 1.00 0.00 C ATOM 353 NE2 HIS A 22 0.772 -4.807 -7.239 1.00 0.00 N ATOM 0 H HIS A 22 4.600 -3.785 -5.373 1.00 0.00 H new ATOM 0 HA HIS A 22 4.354 -5.951 -3.318 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.970 -5.738 -3.414 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.527 -4.078 -3.342 1.00 0.00 H new ATOM 0 HD1 HIS A 22 2.576 -2.701 -5.649 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.764 -6.485 -5.819 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.333 -2.844 -7.877 1.00 0.00 H new ATOM 361 N GLY A 23 3.947 -7.690 -5.118 1.00 0.00 N ATOM 362 CA GLY A 23 3.916 -8.694 -6.211 1.00 0.00 C ATOM 363 C GLY A 23 2.537 -9.376 -6.203 1.00 0.00 C ATOM 364 O GLY A 23 1.563 -8.773 -6.609 1.00 0.00 O ATOM 0 H GLY A 23 3.943 -8.079 -4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.096 -8.214 -7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.705 -9.432 -6.071 1.00 0.00 H new ATOM 368 N PRO A 24 2.479 -10.600 -5.735 1.00 0.00 N ATOM 369 CA PRO A 24 1.211 -11.357 -5.659 1.00 0.00 C ATOM 370 C PRO A 24 0.372 -10.924 -4.448 1.00 0.00 C ATOM 371 O PRO A 24 0.837 -10.936 -3.326 1.00 0.00 O ATOM 372 CB PRO A 24 1.672 -12.811 -5.467 1.00 0.00 C ATOM 373 CG PRO A 24 3.101 -12.736 -4.881 1.00 0.00 C ATOM 374 CD PRO A 24 3.659 -11.350 -5.250 1.00 0.00 C ATOM 0 HA PRO A 24 0.587 -11.202 -6.539 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.003 -13.346 -4.793 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.668 -13.349 -6.415 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.083 -12.870 -3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.729 -13.527 -5.290 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.114 -10.862 -4.388 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.428 -11.422 -6.019 1.00 0.00 H new ATOM 382 N VAL A 25 -0.875 -10.582 -4.659 1.00 0.00 N ATOM 383 CA VAL A 25 -1.745 -10.196 -3.508 1.00 0.00 C ATOM 384 C VAL A 25 -2.457 -11.458 -3.007 1.00 0.00 C ATOM 385 O VAL A 25 -3.594 -11.715 -3.349 1.00 0.00 O ATOM 386 CB VAL A 25 -2.793 -9.162 -3.946 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.626 -8.763 -2.733 1.00 0.00 C ATOM 388 CG2 VAL A 25 -2.102 -7.918 -4.519 1.00 0.00 C ATOM 0 H VAL A 25 -1.325 -10.554 -5.574 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.135 -9.754 -2.720 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.431 -9.597 -4.716 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.374 -8.029 -3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.124 -9.644 -2.328 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.976 -8.331 -1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.855 -7.192 -4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.460 -7.475 -3.757 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.499 -8.202 -5.381 1.00 0.00 H new ATOM 398 N VAL A 26 -1.788 -12.266 -2.223 1.00 0.00 N ATOM 399 CA VAL A 26 -2.426 -13.523 -1.735 1.00 0.00 C ATOM 400 C VAL A 26 -2.510 -13.536 -0.203 1.00 0.00 C ATOM 401 O VAL A 26 -2.106 -12.607 0.467 1.00 0.00 O ATOM 402 CB VAL A 26 -1.595 -14.718 -2.206 1.00 0.00 C ATOM 403 CG1 VAL A 26 -1.639 -14.800 -3.734 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.146 -14.545 -1.739 1.00 0.00 C ATOM 0 H VAL A 26 -0.833 -12.109 -1.902 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.438 -13.582 -2.136 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.003 -15.637 -1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.047 -15.651 -4.070 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.671 -14.924 -4.062 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.230 -13.883 -4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.448 -15.395 -2.073 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.265 -13.627 -2.160 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.119 -14.489 -0.651 1.00 0.00 H new ATOM 414 N GLY A 27 -3.054 -14.594 0.345 1.00 0.00 N ATOM 415 CA GLY A 27 -3.203 -14.705 1.830 1.00 0.00 C ATOM 416 C GLY A 27 -1.853 -14.528 2.542 1.00 0.00 C ATOM 417 O GLY A 27 -1.694 -13.651 3.366 1.00 0.00 O ATOM 0 H GLY A 27 -3.405 -15.395 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.905 -13.950 2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.625 -15.677 2.083 1.00 0.00 H new ATOM 421 N SER A 28 -0.890 -15.366 2.259 1.00 0.00 N ATOM 422 CA SER A 28 0.431 -15.252 2.946 1.00 0.00 C ATOM 423 C SER A 28 1.011 -13.837 2.792 1.00 0.00 C ATOM 424 O SER A 28 1.950 -13.475 3.473 1.00 0.00 O ATOM 425 CB SER A 28 1.409 -16.273 2.353 1.00 0.00 C ATOM 426 OG SER A 28 0.953 -17.586 2.642 1.00 0.00 O ATOM 0 H SER A 28 -0.961 -16.125 1.581 1.00 0.00 H new ATOM 0 HA SER A 28 0.285 -15.452 4.007 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.489 -16.133 1.275 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.405 -16.123 2.769 1.00 0.00 H new ATOM 0 HG SER A 28 1.576 -18.240 2.262 1.00 0.00 H new ATOM 432 N THR A 29 0.474 -13.031 1.914 1.00 0.00 N ATOM 433 CA THR A 29 1.025 -11.652 1.751 1.00 0.00 C ATOM 434 C THR A 29 -0.127 -10.671 1.536 1.00 0.00 C ATOM 435 O THR A 29 0.007 -9.683 0.841 1.00 0.00 O ATOM 436 CB THR A 29 1.959 -11.618 0.523 1.00 0.00 C ATOM 437 OG1 THR A 29 1.510 -12.577 -0.424 1.00 0.00 O ATOM 438 CG2 THR A 29 3.399 -11.955 0.931 1.00 0.00 C ATOM 0 H THR A 29 -0.313 -13.263 1.309 1.00 0.00 H new ATOM 0 HA THR A 29 1.584 -11.372 2.644 1.00 0.00 H new ATOM 0 HB THR A 29 1.940 -10.617 0.092 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.097 -12.561 -1.209 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.043 -11.926 0.052 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.750 -11.226 1.662 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.429 -12.952 1.370 1.00 0.00 H new ATOM 446 N ARG A 30 -1.261 -10.937 2.121 1.00 0.00 N ATOM 447 CA ARG A 30 -2.414 -10.037 1.951 1.00 0.00 C ATOM 448 C ARG A 30 -2.329 -8.894 2.966 1.00 0.00 C ATOM 449 O ARG A 30 -2.267 -7.735 2.609 1.00 0.00 O ATOM 450 CB ARG A 30 -3.683 -10.840 2.201 1.00 0.00 C ATOM 451 CG ARG A 30 -4.395 -11.121 0.880 1.00 0.00 C ATOM 452 CD ARG A 30 -5.568 -10.144 0.741 1.00 0.00 C ATOM 453 NE ARG A 30 -6.054 -10.145 -0.667 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.232 -9.659 -0.951 1.00 0.00 C ATOM 455 NH1 ARG A 30 -7.537 -8.440 -0.599 1.00 0.00 N ATOM 456 NH2 ARG A 30 -8.103 -10.392 -1.588 1.00 0.00 N ATOM 0 H ARG A 30 -1.431 -11.750 2.714 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.419 -9.618 0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.437 -11.779 2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.345 -10.290 2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.704 -11.004 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.754 -12.150 0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.375 -10.431 1.415 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.254 -9.140 1.028 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.467 -10.525 -1.409 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.855 -7.867 -0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.457 -8.060 -0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.864 -11.344 -1.864 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.023 -10.013 -1.810 1.00 0.00 H new ATOM 470 N ARG A 31 -2.334 -9.217 4.231 1.00 0.00 N ATOM 471 CA ARG A 31 -2.262 -8.159 5.276 1.00 0.00 C ATOM 472 C ARG A 31 -1.054 -7.256 5.015 1.00 0.00 C ATOM 473 O ARG A 31 -1.159 -6.050 5.050 1.00 0.00 O ATOM 474 CB ARG A 31 -2.130 -8.816 6.656 1.00 0.00 C ATOM 475 CG ARG A 31 -1.778 -7.762 7.710 1.00 0.00 C ATOM 476 CD ARG A 31 -0.567 -8.237 8.516 1.00 0.00 C ATOM 477 NE ARG A 31 -0.768 -9.669 8.922 1.00 0.00 N ATOM 478 CZ ARG A 31 0.155 -10.283 9.610 1.00 0.00 C ATOM 479 NH1 ARG A 31 0.435 -9.889 10.822 1.00 0.00 N ATOM 480 NH2 ARG A 31 0.800 -11.289 9.086 1.00 0.00 N ATOM 0 H ARG A 31 -2.385 -10.172 4.586 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.170 -7.556 5.246 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.064 -9.310 6.923 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.359 -9.586 6.629 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.558 -6.809 7.229 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.628 -7.596 8.372 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.341 -8.140 7.920 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.436 -7.612 9.399 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.623 -10.160 8.661 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.068 -9.101 11.231 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.156 -10.369 11.360 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.583 -11.596 8.138 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.521 -11.768 9.625 1.00 0.00 H new ATOM 494 N LEU A 32 0.093 -7.826 4.771 1.00 0.00 N ATOM 495 CA LEU A 32 1.303 -6.993 4.528 1.00 0.00 C ATOM 496 C LEU A 32 0.969 -5.867 3.558 1.00 0.00 C ATOM 497 O LEU A 32 1.518 -4.797 3.640 1.00 0.00 O ATOM 498 CB LEU A 32 2.429 -7.836 3.899 1.00 0.00 C ATOM 499 CG LEU A 32 3.536 -6.906 3.341 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.364 -6.366 4.508 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.455 -7.676 2.404 1.00 0.00 C ATOM 0 H LEU A 32 0.245 -8.834 4.729 1.00 0.00 H new ATOM 0 HA LEU A 32 1.631 -6.593 5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.850 -8.510 4.645 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.026 -8.457 3.099 1.00 0.00 H new ATOM 0 HG LEU A 32 3.069 -6.089 2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.146 -5.710 4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.718 -5.805 5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.819 -7.197 5.047 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.227 -7.008 2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.923 -8.497 2.947 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.875 -8.075 1.572 1.00 0.00 H new ATOM 513 N TYR A 33 0.113 -6.113 2.608 1.00 0.00 N ATOM 514 CA TYR A 33 -0.202 -5.049 1.619 1.00 0.00 C ATOM 515 C TYR A 33 -1.184 -4.050 2.233 1.00 0.00 C ATOM 516 O TYR A 33 -0.987 -2.854 2.155 1.00 0.00 O ATOM 517 CB TYR A 33 -0.782 -5.685 0.351 1.00 0.00 C ATOM 518 CG TYR A 33 0.317 -6.415 -0.397 1.00 0.00 C ATOM 519 CD1 TYR A 33 1.564 -5.805 -0.599 1.00 0.00 C ATOM 520 CD2 TYR A 33 0.095 -7.711 -0.875 1.00 0.00 C ATOM 521 CE1 TYR A 33 2.579 -6.492 -1.271 1.00 0.00 C ATOM 522 CE2 TYR A 33 1.117 -8.396 -1.543 1.00 0.00 C ATOM 523 CZ TYR A 33 2.355 -7.788 -1.737 1.00 0.00 C ATOM 524 OH TYR A 33 3.361 -8.476 -2.376 1.00 0.00 O ATOM 0 H TYR A 33 -0.378 -6.997 2.474 1.00 0.00 H new ATOM 0 HA TYR A 33 0.707 -4.512 1.350 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.581 -6.379 0.612 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.222 -4.917 -0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.740 -4.804 -0.235 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.865 -8.183 -0.729 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.537 -6.019 -1.430 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.945 -9.398 -1.909 1.00 0.00 H new ATOM 0 HH TYR A 33 3.037 -9.364 -2.635 1.00 0.00 H new ATOM 534 N GLU A 34 -2.221 -4.518 2.868 1.00 0.00 N ATOM 535 CA GLU A 34 -3.176 -3.572 3.504 1.00 0.00 C ATOM 536 C GLU A 34 -2.527 -2.964 4.749 1.00 0.00 C ATOM 537 O GLU A 34 -3.106 -2.140 5.428 1.00 0.00 O ATOM 538 CB GLU A 34 -4.442 -4.322 3.912 1.00 0.00 C ATOM 539 CG GLU A 34 -5.572 -3.964 2.951 1.00 0.00 C ATOM 540 CD GLU A 34 -5.720 -2.442 2.882 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.778 -1.824 3.932 1.00 0.00 O ATOM 542 OE2 GLU A 34 -5.774 -1.921 1.781 1.00 0.00 O ATOM 0 H GLU A 34 -2.447 -5.507 2.973 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.433 -2.783 2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.263 -5.397 3.896 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.721 -4.060 4.933 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.361 -4.365 1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.506 -4.416 3.286 1.00 0.00 H new ATOM 549 N LYS A 35 -1.342 -3.397 5.072 1.00 0.00 N ATOM 550 CA LYS A 35 -0.653 -2.881 6.285 1.00 0.00 C ATOM 551 C LYS A 35 0.600 -2.086 5.889 1.00 0.00 C ATOM 552 O LYS A 35 1.020 -1.179 6.577 1.00 0.00 O ATOM 553 CB LYS A 35 -0.262 -4.104 7.095 1.00 0.00 C ATOM 554 CG LYS A 35 0.964 -3.837 7.998 1.00 0.00 C ATOM 555 CD LYS A 35 2.208 -4.486 7.378 1.00 0.00 C ATOM 556 CE LYS A 35 3.133 -5.020 8.481 1.00 0.00 C ATOM 557 NZ LYS A 35 2.894 -4.272 9.749 1.00 0.00 N ATOM 0 H LYS A 35 -0.817 -4.093 4.542 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.297 -2.211 6.855 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -1.105 -4.414 7.712 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.041 -4.930 6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.119 -2.764 8.111 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.789 -4.241 8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.911 -5.300 6.717 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.741 -3.757 6.767 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.952 -6.084 8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.174 -4.915 8.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.736 -4.340 10.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.703 -3.273 9.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.076 -4.681 10.245 1.00 0.00 H new ATOM 571 N LYS A 36 1.158 -2.401 4.762 1.00 0.00 N ATOM 572 CA LYS A 36 2.358 -1.642 4.265 1.00 0.00 C ATOM 573 C LYS A 36 1.832 -0.249 4.015 1.00 0.00 C ATOM 574 O LYS A 36 2.419 0.769 4.318 1.00 0.00 O ATOM 575 CB LYS A 36 2.827 -2.228 2.923 1.00 0.00 C ATOM 576 CG LYS A 36 3.655 -3.504 3.134 1.00 0.00 C ATOM 577 CD LYS A 36 5.156 -3.193 2.993 1.00 0.00 C ATOM 578 CE LYS A 36 5.689 -2.469 4.238 1.00 0.00 C ATOM 579 NZ LYS A 36 6.916 -1.707 3.874 1.00 0.00 N ATOM 0 H LYS A 36 0.842 -3.154 4.151 1.00 0.00 H new ATOM 0 HA LYS A 36 3.191 -1.679 4.967 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.962 -2.452 2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.423 -1.488 2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.453 -3.918 4.122 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.363 -4.260 2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.710 -4.119 2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.321 -2.575 2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.931 -1.793 4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.914 -3.190 5.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.281 -1.215 4.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.639 -2.363 3.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.686 -1.010 3.137 1.00 0.00 H new ATOM 593 N ILE A 37 0.670 -0.281 3.470 1.00 0.00 N ATOM 594 CA ILE A 37 -0.138 0.892 3.121 1.00 0.00 C ATOM 595 C ILE A 37 -0.477 1.738 4.373 1.00 0.00 C ATOM 596 O ILE A 37 -1.215 2.699 4.287 1.00 0.00 O ATOM 597 CB ILE A 37 -1.399 0.266 2.493 1.00 0.00 C ATOM 598 CG1 ILE A 37 -1.913 1.123 1.329 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.519 0.087 3.533 1.00 0.00 C ATOM 600 CD1 ILE A 37 -2.662 2.343 1.876 1.00 0.00 C ATOM 0 H ILE A 37 0.209 -1.159 3.232 1.00 0.00 H new ATOM 0 HA ILE A 37 0.372 1.584 2.451 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.115 -0.717 2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.079 1.446 0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.574 0.533 0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.392 -0.357 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.172 -0.567 4.333 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.788 1.058 3.949 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.025 2.949 1.046 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.506 2.011 2.480 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.988 2.938 2.492 1.00 0.00 H new ATOM 612 N PHE A 38 0.039 1.396 5.534 1.00 0.00 N ATOM 613 CA PHE A 38 -0.282 2.191 6.753 1.00 0.00 C ATOM 614 C PHE A 38 0.881 3.152 7.066 1.00 0.00 C ATOM 615 O PHE A 38 0.681 4.339 7.230 1.00 0.00 O ATOM 616 CB PHE A 38 -0.525 1.226 7.921 1.00 0.00 C ATOM 617 CG PHE A 38 -1.408 1.871 8.966 1.00 0.00 C ATOM 618 CD1 PHE A 38 -1.053 3.101 9.535 1.00 0.00 C ATOM 619 CD2 PHE A 38 -2.585 1.229 9.374 1.00 0.00 C ATOM 620 CE1 PHE A 38 -1.873 3.687 10.506 1.00 0.00 C ATOM 621 CE2 PHE A 38 -3.403 1.816 10.347 1.00 0.00 C ATOM 622 CZ PHE A 38 -3.048 3.046 10.911 1.00 0.00 C ATOM 0 H PHE A 38 0.664 0.604 5.683 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.180 2.787 6.591 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.993 0.313 7.554 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.427 0.939 8.368 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.146 3.597 9.224 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.861 0.281 8.938 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.598 4.636 10.943 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.309 1.319 10.662 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.681 3.500 11.659 1.00 0.00 H new ATOM 632 N GLU A 39 2.099 2.663 7.132 1.00 0.00 N ATOM 633 CA GLU A 39 3.255 3.578 7.411 1.00 0.00 C ATOM 634 C GLU A 39 3.504 4.431 6.187 1.00 0.00 C ATOM 635 O GLU A 39 4.023 5.523 6.257 1.00 0.00 O ATOM 636 CB GLU A 39 4.519 2.767 7.700 1.00 0.00 C ATOM 637 CG GLU A 39 4.406 2.199 9.096 1.00 0.00 C ATOM 638 CD GLU A 39 4.987 0.783 9.123 1.00 0.00 C ATOM 639 OE1 GLU A 39 5.532 0.368 8.114 1.00 0.00 O ATOM 640 OE2 GLU A 39 4.876 0.139 10.153 1.00 0.00 O ATOM 0 H GLU A 39 2.341 1.680 7.006 1.00 0.00 H new ATOM 0 HA GLU A 39 3.018 4.197 8.277 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.631 1.965 6.971 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.403 3.399 7.617 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.939 2.835 9.803 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.362 2.181 9.409 1.00 0.00 H new ATOM 647 N TYR A 40 3.144 3.921 5.064 1.00 0.00 N ATOM 648 CA TYR A 40 3.357 4.682 3.802 1.00 0.00 C ATOM 649 C TYR A 40 2.826 6.108 3.969 1.00 0.00 C ATOM 650 O TYR A 40 3.254 7.023 3.293 1.00 0.00 O ATOM 651 CB TYR A 40 2.624 3.998 2.649 1.00 0.00 C ATOM 652 CG TYR A 40 3.125 4.570 1.346 1.00 0.00 C ATOM 653 CD1 TYR A 40 2.518 5.707 0.804 1.00 0.00 C ATOM 654 CD2 TYR A 40 4.203 3.968 0.686 1.00 0.00 C ATOM 655 CE1 TYR A 40 2.990 6.245 -0.399 1.00 0.00 C ATOM 656 CE2 TYR A 40 4.673 4.503 -0.518 1.00 0.00 C ATOM 657 CZ TYR A 40 4.067 5.642 -1.061 1.00 0.00 C ATOM 658 OH TYR A 40 4.531 6.173 -2.248 1.00 0.00 O ATOM 0 H TYR A 40 2.708 3.006 4.952 1.00 0.00 H new ATOM 0 HA TYR A 40 4.424 4.712 3.580 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.795 2.922 2.679 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.549 4.153 2.741 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.686 6.170 1.313 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.672 3.091 1.106 1.00 0.00 H new ATOM 0 HE1 TYR A 40 2.524 7.125 -0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.503 4.037 -1.028 1.00 0.00 H new ATOM 0 HH TYR A 40 5.283 5.636 -2.575 1.00 0.00 H new ATOM 668 N GLU A 41 1.892 6.302 4.858 1.00 0.00 N ATOM 669 CA GLU A 41 1.326 7.667 5.065 1.00 0.00 C ATOM 670 C GLU A 41 1.689 8.185 6.466 1.00 0.00 C ATOM 671 O GLU A 41 2.208 9.272 6.618 1.00 0.00 O ATOM 672 CB GLU A 41 -0.195 7.604 4.918 1.00 0.00 C ATOM 673 CG GLU A 41 -0.577 7.928 3.474 1.00 0.00 C ATOM 674 CD GLU A 41 -1.649 9.021 3.462 1.00 0.00 C ATOM 675 OE1 GLU A 41 -1.362 10.110 3.931 1.00 0.00 O ATOM 676 OE2 GLU A 41 -2.738 8.749 2.985 1.00 0.00 O ATOM 0 H GLU A 41 1.495 5.574 5.452 1.00 0.00 H new ATOM 0 HA GLU A 41 1.742 8.347 4.322 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.557 6.612 5.188 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.667 8.312 5.599 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.301 8.259 2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.949 7.033 2.976 1.00 0.00 H new