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 15:sc= -5.18! 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 84:sc= 0.842 USER MOD Single : A 13 THR OG1 : rot -17:sc= -4.18! USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.113 F(o=-2.2,f=-0.11) USER MOD Single : A 22 HIS : no HE2:sc= -0.639 K(o=-0.64,f=-3.7!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0683 USER MOD Single : A 33 TYR OH : rot 180:sc= 0.482 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 151:sc= -0.646 (180deg=-2.58!) USER MOD Single : A 40 TYR OH : rot -24:sc= 0.264 USER MOD ----------------------------------------------------------------- ATOM 29 N TYR A 3 -9.793 -0.343 6.391 1.00 0.00 N ATOM 30 CA TYR A 3 -8.692 -1.364 6.387 1.00 0.00 C ATOM 31 C TYR A 3 -9.311 -2.754 6.219 1.00 0.00 C ATOM 32 O TYR A 3 -8.650 -3.692 5.818 1.00 0.00 O ATOM 33 CB TYR A 3 -7.913 -1.326 7.709 1.00 0.00 C ATOM 34 CG TYR A 3 -6.628 -0.529 7.567 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.624 0.747 6.974 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.432 -1.067 8.059 1.00 0.00 C ATOM 37 CE1 TYR A 3 -5.432 1.468 6.874 1.00 0.00 C ATOM 38 CE2 TYR A 3 -4.246 -0.347 7.960 1.00 0.00 C ATOM 39 CZ TYR A 3 -4.241 0.923 7.368 1.00 0.00 C ATOM 40 OH TYR A 3 -3.065 1.634 7.261 1.00 0.00 O ATOM 0 HA TYR A 3 -8.008 -1.143 5.568 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.534 -0.883 8.488 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.680 -2.342 8.026 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.543 1.169 6.596 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.431 -2.045 8.517 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.429 2.446 6.416 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.327 -0.768 8.340 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.266 2.568 7.045 1.00 0.00 H new ATOM 50 N ALA A 4 -10.576 -2.891 6.507 1.00 0.00 N ATOM 51 CA ALA A 4 -11.236 -4.216 6.347 1.00 0.00 C ATOM 52 C ALA A 4 -12.005 -4.233 5.023 1.00 0.00 C ATOM 53 O ALA A 4 -11.845 -5.123 4.210 1.00 0.00 O ATOM 54 CB ALA A 4 -12.208 -4.447 7.506 1.00 0.00 C ATOM 0 H ALA A 4 -11.180 -2.143 6.846 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.484 -5.005 6.347 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.691 -5.417 7.388 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.662 -4.426 8.449 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.965 -3.663 7.508 1.00 0.00 H new ATOM 60 N ASP A 5 -12.839 -3.253 4.801 1.00 0.00 N ATOM 61 CA ASP A 5 -13.622 -3.203 3.532 1.00 0.00 C ATOM 62 C ASP A 5 -12.712 -2.777 2.373 1.00 0.00 C ATOM 63 O ASP A 5 -12.398 -1.615 2.210 1.00 0.00 O ATOM 64 CB ASP A 5 -14.763 -2.194 3.679 1.00 0.00 C ATOM 65 CG ASP A 5 -15.945 -2.630 2.810 1.00 0.00 C ATOM 66 OD1 ASP A 5 -15.966 -2.266 1.646 1.00 0.00 O ATOM 67 OD2 ASP A 5 -16.809 -3.322 3.324 1.00 0.00 O ATOM 0 H ASP A 5 -13.012 -2.482 5.446 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.030 -4.192 3.323 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -15.071 -2.126 4.723 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -14.425 -1.201 3.381 1.00 0.00 H new ATOM 72 N LEU A 6 -12.288 -3.716 1.570 1.00 0.00 N ATOM 73 CA LEU A 6 -11.401 -3.385 0.422 1.00 0.00 C ATOM 74 C LEU A 6 -10.959 -4.666 -0.274 1.00 0.00 C ATOM 75 O LEU A 6 -9.786 -4.940 -0.427 1.00 0.00 O ATOM 76 CB LEU A 6 -10.173 -2.644 0.951 1.00 0.00 C ATOM 77 CG LEU A 6 -9.616 -3.342 2.152 1.00 0.00 C ATOM 78 CD1 LEU A 6 -8.577 -4.381 1.743 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.925 -2.270 2.956 1.00 0.00 C ATOM 0 H LEU A 6 -12.521 -4.705 1.663 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.938 -2.760 -0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.413 -2.586 0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.443 -1.620 1.211 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.405 -3.852 2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.187 -4.875 2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.040 -5.121 1.091 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.761 -3.890 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.492 -2.711 3.854 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.135 -1.818 2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.648 -1.505 3.240 1.00 0.00 H new ATOM 91 N SER A 7 -11.905 -5.437 -0.693 1.00 0.00 N ATOM 92 CA SER A 7 -11.602 -6.721 -1.402 1.00 0.00 C ATOM 93 C SER A 7 -10.416 -6.533 -2.369 1.00 0.00 C ATOM 94 O SER A 7 -9.958 -5.433 -2.603 1.00 0.00 O ATOM 95 CB SER A 7 -12.832 -7.174 -2.197 1.00 0.00 C ATOM 96 OG SER A 7 -13.374 -8.342 -1.599 1.00 0.00 O ATOM 0 H SER A 7 -12.899 -5.239 -0.578 1.00 0.00 H new ATOM 0 HA SER A 7 -11.342 -7.476 -0.660 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.579 -6.381 -2.216 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.556 -7.376 -3.232 1.00 0.00 H new ATOM 0 HG SER A 7 -14.162 -8.633 -2.104 1.00 0.00 H new ATOM 102 N ASP A 8 -9.916 -7.614 -2.918 1.00 0.00 N ATOM 103 CA ASP A 8 -8.747 -7.549 -3.853 1.00 0.00 C ATOM 104 C ASP A 8 -8.692 -6.232 -4.629 1.00 0.00 C ATOM 105 O ASP A 8 -7.668 -5.589 -4.664 1.00 0.00 O ATOM 106 CB ASP A 8 -8.810 -8.710 -4.838 1.00 0.00 C ATOM 107 CG ASP A 8 -9.874 -8.442 -5.902 1.00 0.00 C ATOM 108 OD1 ASP A 8 -11.026 -8.759 -5.653 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.521 -7.924 -6.949 1.00 0.00 O ATOM 0 H ASP A 8 -10.275 -8.555 -2.755 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.845 -7.613 -3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.838 -8.848 -5.312 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.040 -9.634 -4.308 1.00 0.00 H new ATOM 114 N THR A 9 -9.756 -5.823 -5.266 1.00 0.00 N ATOM 115 CA THR A 9 -9.694 -4.551 -6.032 1.00 0.00 C ATOM 116 C THR A 9 -9.012 -3.496 -5.176 1.00 0.00 C ATOM 117 O THR A 9 -7.986 -2.993 -5.545 1.00 0.00 O ATOM 118 CB THR A 9 -11.101 -4.068 -6.415 1.00 0.00 C ATOM 119 OG1 THR A 9 -11.578 -4.842 -7.509 1.00 0.00 O ATOM 120 CG2 THR A 9 -11.055 -2.582 -6.823 1.00 0.00 C ATOM 0 H THR A 9 -10.653 -6.309 -5.288 1.00 0.00 H new ATOM 0 HA THR A 9 -9.131 -4.720 -6.950 1.00 0.00 H new ATOM 0 HB THR A 9 -11.767 -4.183 -5.560 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.477 -4.539 -7.757 1.00 0.00 H new ATOM 0 HG21 THR A 9 -12.057 -2.248 -7.093 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.687 -1.987 -5.988 1.00 0.00 H new ATOM 0 HG23 THR A 9 -10.389 -2.460 -7.677 1.00 0.00 H new ATOM 128 N GLU A 10 -9.577 -3.168 -4.041 1.00 0.00 N ATOM 129 CA GLU A 10 -8.962 -2.124 -3.160 1.00 0.00 C ATOM 130 C GLU A 10 -7.531 -2.461 -2.831 1.00 0.00 C ATOM 131 O GLU A 10 -6.664 -1.631 -2.929 1.00 0.00 O ATOM 132 CB GLU A 10 -9.664 -2.060 -1.828 1.00 0.00 C ATOM 133 CG GLU A 10 -11.008 -1.407 -1.957 1.00 0.00 C ATOM 134 CD GLU A 10 -11.313 -0.594 -0.695 1.00 0.00 C ATOM 135 OE1 GLU A 10 -10.436 0.130 -0.255 1.00 0.00 O ATOM 136 OE2 GLU A 10 -12.418 -0.710 -0.194 1.00 0.00 O ATOM 0 H GLU A 10 -10.440 -3.579 -3.684 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.041 -1.186 -3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.782 -3.067 -1.427 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.053 -1.504 -1.118 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.024 -0.757 -2.832 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.777 -2.164 -2.108 1.00 0.00 H new ATOM 143 N LEU A 11 -7.285 -3.654 -2.376 1.00 0.00 N ATOM 144 CA LEU A 11 -5.884 -4.002 -1.993 1.00 0.00 C ATOM 145 C LEU A 11 -4.962 -3.498 -3.080 1.00 0.00 C ATOM 146 O LEU A 11 -4.018 -2.788 -2.831 1.00 0.00 O ATOM 147 CB LEU A 11 -5.684 -5.504 -1.872 1.00 0.00 C ATOM 148 CG LEU A 11 -4.259 -5.736 -1.383 1.00 0.00 C ATOM 149 CD1 LEU A 11 -4.249 -6.876 -0.370 1.00 0.00 C ATOM 150 CD2 LEU A 11 -3.342 -6.076 -2.557 1.00 0.00 C ATOM 0 H LEU A 11 -7.976 -4.394 -2.253 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.672 -3.547 -1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.404 -5.932 -1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.844 -5.991 -2.834 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.893 -4.825 -0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.230 -7.043 -0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.886 -6.617 0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.624 -7.785 -0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.328 -6.239 -2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.700 -6.981 -3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.343 -5.251 -3.270 1.00 0.00 H new ATOM 162 N THR A 12 -5.261 -3.867 -4.282 1.00 0.00 N ATOM 163 CA THR A 12 -4.456 -3.432 -5.442 1.00 0.00 C ATOM 164 C THR A 12 -4.684 -1.936 -5.661 1.00 0.00 C ATOM 165 O THR A 12 -3.816 -1.229 -6.114 1.00 0.00 O ATOM 166 CB THR A 12 -4.904 -4.244 -6.658 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.497 -5.455 -6.209 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.688 -4.569 -7.520 1.00 0.00 C ATOM 0 H THR A 12 -6.051 -4.468 -4.516 1.00 0.00 H new ATOM 0 HA THR A 12 -3.391 -3.597 -5.277 1.00 0.00 H new ATOM 0 HB THR A 12 -5.624 -3.672 -7.243 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.438 -5.295 -5.985 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.002 -5.148 -8.389 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.219 -3.643 -7.852 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.973 -5.149 -6.937 1.00 0.00 H new ATOM 176 N THR A 13 -5.833 -1.436 -5.297 1.00 0.00 N ATOM 177 CA THR A 13 -6.074 0.024 -5.439 1.00 0.00 C ATOM 178 C THR A 13 -5.424 0.716 -4.229 1.00 0.00 C ATOM 179 O THR A 13 -5.406 1.924 -4.119 1.00 0.00 O ATOM 180 CB THR A 13 -7.576 0.335 -5.448 1.00 0.00 C ATOM 181 OG1 THR A 13 -8.315 -0.840 -5.706 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.888 1.363 -6.530 1.00 0.00 C ATOM 0 H THR A 13 -6.609 -1.973 -4.910 1.00 0.00 H new ATOM 0 HA THR A 13 -5.651 0.377 -6.379 1.00 0.00 H new ATOM 0 HB THR A 13 -7.853 0.732 -4.471 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.721 -1.524 -6.080 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.956 1.578 -6.530 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.333 2.280 -6.332 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.598 0.967 -7.503 1.00 0.00 H new ATOM 190 N LEU A 14 -4.869 -0.061 -3.327 1.00 0.00 N ATOM 191 CA LEU A 14 -4.187 0.509 -2.139 1.00 0.00 C ATOM 192 C LEU A 14 -2.709 0.047 -2.194 1.00 0.00 C ATOM 193 O LEU A 14 -1.873 0.489 -1.431 1.00 0.00 O ATOM 194 CB LEU A 14 -4.803 -0.023 -0.834 1.00 0.00 C ATOM 195 CG LEU A 14 -6.304 0.328 -0.716 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.866 -0.355 0.535 1.00 0.00 C ATOM 197 CD2 LEU A 14 -6.532 1.842 -0.577 1.00 0.00 C ATOM 0 H LEU A 14 -4.864 -1.080 -3.372 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.286 1.594 -2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.679 -1.105 -0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.265 0.395 0.017 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.802 -0.013 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.925 -0.118 0.634 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.742 -1.434 0.447 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.331 0.001 1.415 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.600 2.043 -0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.026 2.205 0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.131 2.352 -1.453 1.00 0.00 H new ATOM 209 N LEU A 15 -2.407 -0.868 -3.099 1.00 0.00 N ATOM 210 CA LEU A 15 -1.024 -1.425 -3.253 1.00 0.00 C ATOM 211 C LEU A 15 -0.527 -1.079 -4.662 1.00 0.00 C ATOM 212 O LEU A 15 0.604 -1.332 -5.027 1.00 0.00 O ATOM 213 CB LEU A 15 -1.123 -2.954 -3.024 1.00 0.00 C ATOM 214 CG LEU A 15 -0.854 -3.229 -1.565 1.00 0.00 C ATOM 215 CD1 LEU A 15 0.650 -3.079 -1.339 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.588 -2.232 -0.657 1.00 0.00 C ATOM 0 H LEU A 15 -3.086 -1.258 -3.752 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.315 -1.008 -2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.112 -3.317 -3.304 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.402 -3.480 -3.650 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.207 -4.231 -1.320 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.881 -3.271 -0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.185 -3.792 -1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.958 -2.066 -1.598 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.370 -2.461 0.386 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.254 -1.220 -0.883 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.662 -2.306 -0.828 1.00 0.00 H new ATOM 228 N ARG A 16 -1.393 -0.486 -5.439 1.00 0.00 N ATOM 229 CA ARG A 16 -1.050 -0.077 -6.833 1.00 0.00 C ATOM 230 C ARG A 16 -1.332 1.429 -7.016 1.00 0.00 C ATOM 231 O ARG A 16 -0.899 2.029 -7.980 1.00 0.00 O ATOM 232 CB ARG A 16 -1.965 -0.841 -7.792 1.00 0.00 C ATOM 233 CG ARG A 16 -1.335 -0.935 -9.186 1.00 0.00 C ATOM 234 CD ARG A 16 -2.142 -0.082 -10.171 1.00 0.00 C ATOM 235 NE ARG A 16 -3.303 -0.867 -10.673 1.00 0.00 N ATOM 236 CZ ARG A 16 -3.745 -0.677 -11.886 1.00 0.00 C ATOM 237 NH1 ARG A 16 -4.318 0.453 -12.201 1.00 0.00 N ATOM 238 NH2 ARG A 16 -3.614 -1.615 -12.783 1.00 0.00 N ATOM 0 H ARG A 16 -2.348 -0.262 -5.159 1.00 0.00 H new ATOM 0 HA ARG A 16 0.001 -0.288 -7.029 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.151 -1.842 -7.404 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.931 -0.340 -7.857 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.301 -0.591 -9.153 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.316 -1.973 -9.519 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.489 0.828 -9.681 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.510 0.226 -11.004 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.753 -1.554 -10.068 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.420 1.186 -11.499 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.664 0.603 -13.149 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.166 -2.497 -12.536 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.960 -1.466 -13.731 1.00 0.00 H new ATOM 252 N ARG A 17 -2.082 2.043 -6.122 1.00 0.00 N ATOM 253 CA ARG A 17 -2.407 3.485 -6.286 1.00 0.00 C ATOM 254 C ARG A 17 -1.263 4.341 -5.709 1.00 0.00 C ATOM 255 O ARG A 17 -1.138 5.515 -5.993 1.00 0.00 O ATOM 256 CB ARG A 17 -3.786 3.746 -5.619 1.00 0.00 C ATOM 257 CG ARG A 17 -3.687 4.324 -4.204 1.00 0.00 C ATOM 258 CD ARG A 17 -2.524 3.718 -3.433 1.00 0.00 C ATOM 259 NE ARG A 17 -2.983 3.273 -2.079 1.00 0.00 N ATOM 260 CZ ARG A 17 -3.782 4.028 -1.376 1.00 0.00 C ATOM 261 NH1 ARG A 17 -3.890 5.302 -1.641 1.00 0.00 N ATOM 262 NH2 ARG A 17 -4.456 3.511 -0.388 1.00 0.00 N ATOM 0 H ARG A 17 -2.477 1.601 -5.292 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.491 3.768 -7.335 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.357 4.433 -6.243 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.344 2.811 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.563 5.406 -4.260 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.617 4.137 -3.668 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.114 2.871 -3.983 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.723 4.450 -3.332 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.670 2.377 -1.705 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.348 5.712 -2.401 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.516 5.887 -1.088 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.358 2.520 -0.167 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.082 4.097 0.164 1.00 0.00 H new ATOM 276 N TYR A 18 -0.416 3.728 -4.919 1.00 0.00 N ATOM 277 CA TYR A 18 0.754 4.443 -4.323 1.00 0.00 C ATOM 278 C TYR A 18 2.027 3.896 -4.971 1.00 0.00 C ATOM 279 O TYR A 18 3.059 4.537 -4.973 1.00 0.00 O ATOM 280 CB TYR A 18 0.865 4.151 -2.812 1.00 0.00 C ATOM 281 CG TYR A 18 0.003 5.067 -1.968 1.00 0.00 C ATOM 282 CD1 TYR A 18 0.061 6.463 -2.107 1.00 0.00 C ATOM 283 CD2 TYR A 18 -0.849 4.497 -1.014 1.00 0.00 C ATOM 284 CE1 TYR A 18 -0.739 7.277 -1.294 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.643 5.310 -0.203 1.00 0.00 C ATOM 286 CZ TYR A 18 -1.591 6.701 -0.343 1.00 0.00 C ATOM 287 OH TYR A 18 -2.377 7.504 0.459 1.00 0.00 O ATOM 0 H TYR A 18 -0.488 2.745 -4.658 1.00 0.00 H new ATOM 0 HA TYR A 18 0.627 5.513 -4.487 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.577 3.116 -2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.905 4.253 -2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.720 6.908 -2.838 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.892 3.423 -0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.699 8.351 -1.401 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.297 4.865 0.532 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.909 6.944 1.062 1.00 0.00 H new ATOM 297 N ASN A 19 1.959 2.690 -5.487 1.00 0.00 N ATOM 298 CA ASN A 19 3.149 2.053 -6.103 1.00 0.00 C ATOM 299 C ASN A 19 3.978 1.397 -4.995 1.00 0.00 C ATOM 300 O ASN A 19 5.189 1.482 -4.971 1.00 0.00 O ATOM 301 CB ASN A 19 3.979 3.093 -6.853 1.00 0.00 C ATOM 302 CG ASN A 19 4.937 2.397 -7.827 1.00 0.00 C ATOM 303 OD1 ASN A 19 5.115 1.104 -7.754 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 5.531 3.041 -8.670 1.00 0.00 N flip ATOM 0 H ASN A 19 1.114 2.119 -5.503 1.00 0.00 H new ATOM 0 HA ASN A 19 2.835 1.296 -6.822 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.322 3.770 -7.398 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.544 3.699 -6.145 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.395 4.050 -8.730 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.165 2.572 -9.317 1.00 0.00 H new ATOM 311 N ILE A 20 3.319 0.711 -4.096 1.00 0.00 N ATOM 312 CA ILE A 20 4.032 0.002 -3.000 1.00 0.00 C ATOM 313 C ILE A 20 4.624 -1.248 -3.643 1.00 0.00 C ATOM 314 O ILE A 20 3.910 -1.966 -4.307 1.00 0.00 O ATOM 315 CB ILE A 20 2.964 -0.390 -1.924 1.00 0.00 C ATOM 316 CG1 ILE A 20 2.495 0.834 -1.106 1.00 0.00 C ATOM 317 CG2 ILE A 20 3.500 -1.446 -0.954 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.034 0.627 -0.699 1.00 0.00 C ATOM 0 H ILE A 20 2.304 0.613 -4.078 1.00 0.00 H new ATOM 0 HA ILE A 20 4.811 0.599 -2.525 1.00 0.00 H new ATOM 0 HB ILE A 20 2.118 -0.799 -2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.119 0.958 -0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.596 1.744 -1.697 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.730 -1.692 -0.222 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.774 -2.344 -1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.378 -1.055 -0.440 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.692 1.485 -0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.419 0.523 -1.593 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.949 -0.275 -0.093 1.00 0.00 H new ATOM 330 N PRO A 21 5.899 -1.493 -3.465 1.00 0.00 N ATOM 331 CA PRO A 21 6.518 -2.672 -4.081 1.00 0.00 C ATOM 332 C PRO A 21 5.757 -3.929 -3.676 1.00 0.00 C ATOM 333 O PRO A 21 6.038 -4.571 -2.683 1.00 0.00 O ATOM 334 CB PRO A 21 7.982 -2.614 -3.613 1.00 0.00 C ATOM 335 CG PRO A 21 7.994 -1.674 -2.390 1.00 0.00 C ATOM 336 CD PRO A 21 6.828 -0.691 -2.628 1.00 0.00 C ATOM 0 HA PRO A 21 6.484 -2.690 -5.170 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.347 -3.606 -3.348 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.631 -2.236 -4.403 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.857 -2.231 -1.463 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.944 -1.146 -2.308 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.364 -0.377 -1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.157 0.213 -3.139 1.00 0.00 H new ATOM 344 N HIS A 22 4.772 -4.256 -4.472 1.00 0.00 N ATOM 345 CA HIS A 22 3.921 -5.449 -4.212 1.00 0.00 C ATOM 346 C HIS A 22 3.948 -6.347 -5.455 1.00 0.00 C ATOM 347 O HIS A 22 3.963 -5.867 -6.570 1.00 0.00 O ATOM 348 CB HIS A 22 2.469 -5.006 -3.952 1.00 0.00 C ATOM 349 CG HIS A 22 1.807 -4.677 -5.259 1.00 0.00 C ATOM 350 ND1 HIS A 22 1.976 -3.466 -5.909 1.00 0.00 N ATOM 351 CD2 HIS A 22 1.007 -5.429 -6.066 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.291 -3.530 -7.064 1.00 0.00 C ATOM 353 NE2 HIS A 22 0.677 -4.708 -7.210 1.00 0.00 N ATOM 0 H HIS A 22 4.519 -3.732 -5.310 1.00 0.00 H new ATOM 0 HA HIS A 22 4.298 -5.986 -3.342 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.921 -5.799 -3.443 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.454 -4.136 -3.295 1.00 0.00 H new ATOM 0 HD1 HIS A 22 2.520 -2.671 -5.573 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.678 -6.435 -5.850 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.243 -2.728 -7.785 1.00 0.00 H new ATOM 361 N GLY A 23 3.921 -7.633 -5.283 1.00 0.00 N ATOM 362 CA GLY A 23 3.909 -8.530 -6.462 1.00 0.00 C ATOM 363 C GLY A 23 2.508 -9.147 -6.567 1.00 0.00 C ATOM 364 O GLY A 23 1.559 -8.446 -6.857 1.00 0.00 O ATOM 0 H GLY A 23 3.907 -8.102 -4.377 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.150 -7.974 -7.368 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.663 -9.310 -6.356 1.00 0.00 H new ATOM 368 N PRO A 24 2.398 -10.427 -6.313 1.00 0.00 N ATOM 369 CA PRO A 24 1.101 -11.123 -6.356 1.00 0.00 C ATOM 370 C PRO A 24 0.328 -10.891 -5.056 1.00 0.00 C ATOM 371 O PRO A 24 0.842 -11.101 -3.975 1.00 0.00 O ATOM 372 CB PRO A 24 1.487 -12.594 -6.471 1.00 0.00 C ATOM 373 CG PRO A 24 2.922 -12.710 -5.903 1.00 0.00 C ATOM 374 CD PRO A 24 3.539 -11.300 -5.972 1.00 0.00 C ATOM 0 HA PRO A 24 0.464 -10.778 -7.170 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.795 -13.223 -5.911 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.451 -12.926 -7.509 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.904 -13.075 -4.876 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.512 -13.420 -6.483 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.990 -11.015 -5.021 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.324 -11.244 -6.726 1.00 0.00 H new ATOM 382 N VAL A 25 -0.909 -10.486 -5.144 1.00 0.00 N ATOM 383 CA VAL A 25 -1.704 -10.278 -3.898 1.00 0.00 C ATOM 384 C VAL A 25 -2.333 -11.620 -3.506 1.00 0.00 C ATOM 385 O VAL A 25 -3.490 -11.879 -3.772 1.00 0.00 O ATOM 386 CB VAL A 25 -2.806 -9.239 -4.132 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.499 -8.957 -2.802 1.00 0.00 C ATOM 388 CG2 VAL A 25 -2.195 -7.941 -4.682 1.00 0.00 C ATOM 0 H VAL A 25 -1.401 -10.291 -6.016 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.055 -9.912 -3.102 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.526 -9.621 -4.856 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.287 -8.219 -2.952 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.934 -9.879 -2.416 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.772 -8.572 -2.087 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.985 -7.208 -4.846 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.475 -7.545 -3.965 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.691 -8.148 -5.626 1.00 0.00 H new ATOM 398 N VAL A 26 -1.563 -12.486 -2.898 1.00 0.00 N ATOM 399 CA VAL A 26 -2.093 -13.829 -2.512 1.00 0.00 C ATOM 400 C VAL A 26 -2.596 -13.822 -1.066 1.00 0.00 C ATOM 401 O VAL A 26 -2.674 -12.792 -0.424 1.00 0.00 O ATOM 402 CB VAL A 26 -0.969 -14.859 -2.637 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.340 -14.761 -4.028 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.097 -14.575 -1.572 1.00 0.00 C ATOM 0 H VAL A 26 -0.587 -12.320 -2.652 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.924 -14.080 -3.172 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.373 -15.861 -2.492 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.461 -15.495 -4.118 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.099 -14.958 -4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.067 -13.760 -4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.900 -15.307 -1.657 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.501 -13.574 -1.720 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.352 -14.643 -0.581 1.00 0.00 H new ATOM 414 N GLY A 27 -2.929 -14.978 -0.553 1.00 0.00 N ATOM 415 CA GLY A 27 -3.420 -15.069 0.852 1.00 0.00 C ATOM 416 C GLY A 27 -2.235 -15.342 1.781 1.00 0.00 C ATOM 417 O GLY A 27 -1.832 -16.470 1.979 1.00 0.00 O ATOM 0 H GLY A 27 -2.881 -15.867 -1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.916 -14.141 1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.159 -15.866 0.941 1.00 0.00 H new ATOM 421 N SER A 28 -1.675 -14.309 2.341 1.00 0.00 N ATOM 422 CA SER A 28 -0.508 -14.475 3.253 1.00 0.00 C ATOM 423 C SER A 28 0.206 -13.129 3.349 1.00 0.00 C ATOM 424 O SER A 28 0.466 -12.621 4.422 1.00 0.00 O ATOM 425 CB SER A 28 0.449 -15.529 2.690 1.00 0.00 C ATOM 426 OG SER A 28 1.729 -15.371 3.285 1.00 0.00 O ATOM 0 H SER A 28 -1.979 -13.345 2.205 1.00 0.00 H new ATOM 0 HA SER A 28 -0.841 -14.802 4.238 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.064 -16.529 2.890 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.524 -15.427 1.607 1.00 0.00 H new ATOM 0 HG SER A 28 2.342 -16.046 2.926 1.00 0.00 H new ATOM 432 N THR A 29 0.494 -12.538 2.224 1.00 0.00 N ATOM 433 CA THR A 29 1.158 -11.208 2.222 1.00 0.00 C ATOM 434 C THR A 29 0.072 -10.137 2.365 1.00 0.00 C ATOM 435 O THR A 29 0.329 -8.956 2.256 1.00 0.00 O ATOM 436 CB THR A 29 1.898 -11.019 0.879 1.00 0.00 C ATOM 437 OG1 THR A 29 1.251 -11.800 -0.114 1.00 0.00 O ATOM 438 CG2 THR A 29 3.360 -11.475 0.998 1.00 0.00 C ATOM 0 H THR A 29 0.296 -12.923 1.300 1.00 0.00 H new ATOM 0 HA THR A 29 1.873 -11.131 3.041 1.00 0.00 H new ATOM 0 HB THR A 29 1.880 -9.963 0.610 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.712 -11.686 -0.971 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.864 -11.334 0.042 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.864 -10.886 1.764 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.391 -12.529 1.272 1.00 0.00 H new ATOM 446 N ARG A 30 -1.149 -10.550 2.600 1.00 0.00 N ATOM 447 CA ARG A 30 -2.257 -9.569 2.742 1.00 0.00 C ATOM 448 C ARG A 30 -2.049 -8.732 4.005 1.00 0.00 C ATOM 449 O ARG A 30 -2.392 -7.568 4.049 1.00 0.00 O ATOM 450 CB ARG A 30 -3.593 -10.310 2.825 1.00 0.00 C ATOM 451 CG ARG A 30 -4.690 -9.344 3.279 1.00 0.00 C ATOM 452 CD ARG A 30 -5.834 -9.351 2.251 1.00 0.00 C ATOM 453 NE ARG A 30 -6.748 -8.205 2.520 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.945 -8.190 2.000 1.00 0.00 C ATOM 455 NH1 ARG A 30 -8.893 -8.918 2.525 1.00 0.00 N ATOM 456 NH2 ARG A 30 -8.194 -7.447 0.957 1.00 0.00 N ATOM 0 H ARG A 30 -1.422 -11.528 2.699 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.266 -8.909 1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.847 -10.733 1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.516 -11.142 3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.065 -9.637 4.259 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.284 -8.338 3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.431 -9.279 1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.384 -10.290 2.309 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.438 -7.433 3.110 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.698 -9.498 3.341 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.829 -8.907 2.119 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.453 -6.878 0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.130 -7.435 0.551 1.00 0.00 H new ATOM 470 N ARG A 31 -1.479 -9.306 5.030 1.00 0.00 N ATOM 471 CA ARG A 31 -1.244 -8.522 6.274 1.00 0.00 C ATOM 472 C ARG A 31 -0.010 -7.645 6.090 1.00 0.00 C ATOM 473 O ARG A 31 0.428 -6.971 7.000 1.00 0.00 O ATOM 474 CB ARG A 31 -1.016 -9.464 7.447 1.00 0.00 C ATOM 475 CG ARG A 31 -0.857 -8.639 8.724 1.00 0.00 C ATOM 476 CD ARG A 31 0.575 -8.772 9.242 1.00 0.00 C ATOM 477 NE ARG A 31 0.906 -10.227 9.426 1.00 0.00 N ATOM 478 CZ ARG A 31 2.090 -10.572 9.851 1.00 0.00 C ATOM 479 NH1 ARG A 31 2.853 -9.693 10.440 1.00 0.00 N ATOM 480 NH2 ARG A 31 2.512 -11.795 9.685 1.00 0.00 N ATOM 0 H ARG A 31 -1.168 -10.277 5.059 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.117 -7.901 6.476 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.855 -10.152 7.546 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.126 -10.069 7.276 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.087 -7.592 8.524 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.562 -8.982 9.481 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.272 -8.315 8.539 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.682 -8.241 10.188 1.00 0.00 H new ATOM 0 HE ARG A 31 0.208 -10.941 9.219 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.524 -8.736 10.568 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.779 -9.963 10.772 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.916 -12.482 9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.438 -12.065 10.017 1.00 0.00 H new ATOM 494 N LEU A 32 0.542 -7.638 4.916 1.00 0.00 N ATOM 495 CA LEU A 32 1.729 -6.791 4.655 1.00 0.00 C ATOM 496 C LEU A 32 1.296 -5.664 3.721 1.00 0.00 C ATOM 497 O LEU A 32 1.801 -4.566 3.783 1.00 0.00 O ATOM 498 CB LEU A 32 2.837 -7.595 3.959 1.00 0.00 C ATOM 499 CG LEU A 32 3.900 -6.630 3.393 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.769 -6.121 4.547 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.784 -7.349 2.384 1.00 0.00 C ATOM 0 H LEU A 32 0.219 -8.187 4.120 1.00 0.00 H new ATOM 0 HA LEU A 32 2.116 -6.411 5.601 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.298 -8.285 4.666 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.413 -8.197 3.155 1.00 0.00 H new ATOM 0 HG LEU A 32 3.401 -5.798 2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.525 -5.438 4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.143 -5.598 5.270 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.258 -6.965 5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.529 -6.656 1.994 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.286 -8.185 2.871 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.171 -7.722 1.564 1.00 0.00 H new ATOM 513 N TYR A 33 0.366 -5.947 2.844 1.00 0.00 N ATOM 514 CA TYR A 33 -0.105 -4.903 1.895 1.00 0.00 C ATOM 515 C TYR A 33 -1.121 -4.018 2.613 1.00 0.00 C ATOM 516 O TYR A 33 -1.060 -2.809 2.536 1.00 0.00 O ATOM 517 CB TYR A 33 -0.752 -5.558 0.664 1.00 0.00 C ATOM 518 CG TYR A 33 0.301 -6.243 -0.186 1.00 0.00 C ATOM 519 CD1 TYR A 33 1.541 -5.630 -0.430 1.00 0.00 C ATOM 520 CD2 TYR A 33 0.035 -7.504 -0.732 1.00 0.00 C ATOM 521 CE1 TYR A 33 2.502 -6.278 -1.212 1.00 0.00 C ATOM 522 CE2 TYR A 33 0.997 -8.145 -1.518 1.00 0.00 C ATOM 523 CZ TYR A 33 2.227 -7.533 -1.757 1.00 0.00 C ATOM 524 OH TYR A 33 3.177 -8.177 -2.516 1.00 0.00 O ATOM 0 H TYR A 33 -0.085 -6.857 2.747 1.00 0.00 H new ATOM 0 HA TYR A 33 0.739 -4.302 1.558 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.500 -6.284 0.982 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.271 -4.803 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.752 -4.657 -0.013 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.915 -7.983 -0.546 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.457 -5.807 -1.394 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.787 -9.116 -1.941 1.00 0.00 H new ATOM 0 HH TYR A 33 2.825 -9.040 -2.818 1.00 0.00 H new ATOM 534 N GLU A 34 -2.033 -4.600 3.344 1.00 0.00 N ATOM 535 CA GLU A 34 -3.010 -3.765 4.094 1.00 0.00 C ATOM 536 C GLU A 34 -2.279 -3.130 5.277 1.00 0.00 C ATOM 537 O GLU A 34 -2.840 -2.362 6.034 1.00 0.00 O ATOM 538 CB GLU A 34 -4.151 -4.639 4.628 1.00 0.00 C ATOM 539 CG GLU A 34 -5.064 -5.070 3.477 1.00 0.00 C ATOM 540 CD GLU A 34 -5.386 -3.863 2.593 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.662 -2.808 3.143 1.00 0.00 O ATOM 542 OE2 GLU A 34 -5.349 -4.012 1.384 1.00 0.00 O ATOM 0 H GLU A 34 -2.142 -5.608 3.453 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.426 -3.002 3.436 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.743 -5.518 5.128 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.726 -4.087 5.372 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.578 -5.846 2.886 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.985 -5.499 3.872 1.00 0.00 H new ATOM 549 N LYS A 35 -1.042 -3.500 5.469 1.00 0.00 N ATOM 550 CA LYS A 35 -0.265 -2.992 6.621 1.00 0.00 C ATOM 551 C LYS A 35 0.861 -2.047 6.180 1.00 0.00 C ATOM 552 O LYS A 35 1.277 -1.170 6.910 1.00 0.00 O ATOM 553 CB LYS A 35 0.268 -4.245 7.308 1.00 0.00 C ATOM 554 CG LYS A 35 1.734 -4.579 6.958 1.00 0.00 C ATOM 555 CD LYS A 35 2.709 -3.579 7.582 1.00 0.00 C ATOM 556 CE LYS A 35 2.149 -3.013 8.890 1.00 0.00 C ATOM 557 NZ LYS A 35 3.263 -2.459 9.710 1.00 0.00 N ATOM 0 H LYS A 35 -0.534 -4.144 4.863 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.876 -2.391 7.295 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.183 -4.119 8.387 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.362 -5.092 7.035 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.971 -5.584 7.307 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.858 -4.580 5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.665 -4.067 7.772 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.900 -2.766 6.882 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.417 -2.233 8.677 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.630 -3.795 9.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.882 -2.075 10.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.945 -3.214 9.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.740 -1.701 9.181 1.00 0.00 H new ATOM 571 N LYS A 36 1.318 -2.195 4.986 1.00 0.00 N ATOM 572 CA LYS A 36 2.389 -1.288 4.458 1.00 0.00 C ATOM 573 C LYS A 36 1.697 0.026 4.211 1.00 0.00 C ATOM 574 O LYS A 36 2.169 1.109 4.500 1.00 0.00 O ATOM 575 CB LYS A 36 2.896 -1.849 3.130 1.00 0.00 C ATOM 576 CG LYS A 36 4.023 -2.854 3.387 1.00 0.00 C ATOM 577 CD LYS A 36 5.290 -2.107 3.837 1.00 0.00 C ATOM 578 CE LYS A 36 6.485 -2.508 2.958 1.00 0.00 C ATOM 579 NZ LYS A 36 6.045 -2.629 1.539 1.00 0.00 N ATOM 0 H LYS A 36 1.001 -2.911 4.332 1.00 0.00 H new ATOM 0 HA LYS A 36 3.233 -1.189 5.141 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.080 -2.333 2.594 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.257 -1.039 2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.719 -3.568 4.152 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.228 -3.425 2.481 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.128 -1.031 3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.504 -2.336 4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.277 -1.763 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.901 -3.455 3.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.843 -2.411 0.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.716 -3.599 1.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.268 -1.961 1.358 1.00 0.00 H new ATOM 593 N ILE A 37 0.533 -0.135 3.705 1.00 0.00 N ATOM 594 CA ILE A 37 -0.402 0.951 3.398 1.00 0.00 C ATOM 595 C ILE A 37 -0.703 1.799 4.656 1.00 0.00 C ATOM 596 O ILE A 37 -1.490 2.723 4.608 1.00 0.00 O ATOM 597 CB ILE A 37 -1.646 0.201 2.891 1.00 0.00 C ATOM 598 CG1 ILE A 37 -2.357 0.996 1.784 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.641 -0.095 4.032 1.00 0.00 C ATOM 600 CD1 ILE A 37 -3.316 2.027 2.404 1.00 0.00 C ATOM 0 H ILE A 37 0.162 -1.056 3.473 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.018 1.666 2.670 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.297 -0.748 2.484 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.621 1.502 1.160 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.911 0.316 1.136 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.505 -0.625 3.633 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.155 -0.711 4.788 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.967 0.842 4.483 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.814 2.584 1.610 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.062 1.512 3.009 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.752 2.716 3.033 1.00 0.00 H new ATOM 612 N PHE A 38 -0.088 1.504 5.780 1.00 0.00 N ATOM 613 CA PHE A 38 -0.351 2.298 7.009 1.00 0.00 C ATOM 614 C PHE A 38 0.834 3.240 7.253 1.00 0.00 C ATOM 615 O PHE A 38 0.678 4.444 7.307 1.00 0.00 O ATOM 616 CB PHE A 38 -0.515 1.325 8.180 1.00 0.00 C ATOM 617 CG PHE A 38 -0.735 2.076 9.466 1.00 0.00 C ATOM 618 CD1 PHE A 38 -2.030 2.445 9.857 1.00 0.00 C ATOM 619 CD2 PHE A 38 0.362 2.401 10.270 1.00 0.00 C ATOM 620 CE1 PHE A 38 -2.223 3.141 11.056 1.00 0.00 C ATOM 621 CE2 PHE A 38 0.168 3.099 11.468 1.00 0.00 C ATOM 622 CZ PHE A 38 -1.125 3.469 11.861 1.00 0.00 C ATOM 0 H PHE A 38 0.584 0.745 5.891 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.257 2.895 6.905 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.358 0.660 7.992 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.372 0.698 8.266 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.876 2.193 9.235 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.358 2.114 9.967 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.219 3.425 11.361 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.015 3.352 12.089 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.275 4.007 12.785 1.00 0.00 H new ATOM 632 N GLU A 39 2.019 2.704 7.377 1.00 0.00 N ATOM 633 CA GLU A 39 3.211 3.574 7.589 1.00 0.00 C ATOM 634 C GLU A 39 3.575 4.242 6.265 1.00 0.00 C ATOM 635 O GLU A 39 4.390 5.135 6.220 1.00 0.00 O ATOM 636 CB GLU A 39 4.384 2.725 8.097 1.00 0.00 C ATOM 637 CG GLU A 39 4.924 1.867 6.962 1.00 0.00 C ATOM 638 CD GLU A 39 6.287 1.298 7.358 1.00 0.00 C ATOM 639 OE1 GLU A 39 6.583 1.289 8.541 1.00 0.00 O ATOM 640 OE2 GLU A 39 7.014 0.881 6.470 1.00 0.00 O ATOM 0 H GLU A 39 2.212 1.703 7.341 1.00 0.00 H new ATOM 0 HA GLU A 39 2.988 4.340 8.332 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.172 3.371 8.485 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.057 2.091 8.921 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.229 1.056 6.742 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.016 2.462 6.054 1.00 0.00 H new ATOM 647 N TYR A 40 2.968 3.835 5.185 1.00 0.00 N ATOM 648 CA TYR A 40 3.285 4.480 3.880 1.00 0.00 C ATOM 649 C TYR A 40 2.870 5.949 3.953 1.00 0.00 C ATOM 650 O TYR A 40 3.525 6.822 3.421 1.00 0.00 O ATOM 651 CB TYR A 40 2.509 3.789 2.757 1.00 0.00 C ATOM 652 CG TYR A 40 2.656 4.590 1.486 1.00 0.00 C ATOM 653 CD1 TYR A 40 1.857 5.721 1.273 1.00 0.00 C ATOM 654 CD2 TYR A 40 3.596 4.207 0.520 1.00 0.00 C ATOM 655 CE1 TYR A 40 1.996 6.466 0.096 1.00 0.00 C ATOM 656 CE2 TYR A 40 3.734 4.952 -0.657 1.00 0.00 C ATOM 657 CZ TYR A 40 2.934 6.081 -0.869 1.00 0.00 C ATOM 658 OH TYR A 40 3.071 6.816 -2.029 1.00 0.00 O ATOM 0 H TYR A 40 2.272 3.090 5.149 1.00 0.00 H new ATOM 0 HA TYR A 40 4.353 4.397 3.676 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.885 2.777 2.609 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.456 3.702 3.026 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.133 6.018 2.017 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.214 3.337 0.684 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.380 7.338 -0.067 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.458 4.656 -1.402 1.00 0.00 H new ATOM 0 HH TYR A 40 2.239 7.302 -2.208 1.00 0.00 H new ATOM 668 N GLU A 41 1.782 6.222 4.621 1.00 0.00 N ATOM 669 CA GLU A 41 1.307 7.626 4.750 1.00 0.00 C ATOM 670 C GLU A 41 1.980 8.279 5.961 1.00 0.00 C ATOM 671 O GLU A 41 2.010 9.486 6.093 1.00 0.00 O ATOM 672 CB GLU A 41 -0.211 7.619 4.952 1.00 0.00 C ATOM 673 CG GLU A 41 -0.905 7.875 3.613 1.00 0.00 C ATOM 674 CD GLU A 41 -1.533 9.270 3.621 1.00 0.00 C ATOM 675 OE1 GLU A 41 -0.812 10.224 3.382 1.00 0.00 O ATOM 676 OE2 GLU A 41 -2.724 9.359 3.869 1.00 0.00 O ATOM 0 H GLU A 41 1.199 5.526 5.086 1.00 0.00 H new ATOM 0 HA GLU A 41 1.557 8.188 3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.530 6.660 5.361 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.496 8.384 5.674 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.186 7.793 2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.672 7.120 3.439 1.00 0.00 H new