USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 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 82:sc= -0.884 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0386 USER MOD Single : A 13 THR OG1 : rot -14:sc= -4.38! USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.233 F(o=-2.5!,f=-0.23) USER MOD Single : A 22 HIS : no HE2:sc= -0.0299 K(o=-0.03,f=-1.7) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.636 USER MOD Single : A 33 TYR OH : rot 165:sc= -1.04! USER MOD Single : A 35 LYS NZ :NH3+ -158:sc= -0.553 (180deg=-1.92!) USER MOD Single : A 36 LYS NZ :NH3+ -126:sc= -4.86! (180deg=-6.45!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N TYR A 3 -9.801 -0.779 6.407 1.00 0.00 N ATOM 30 CA TYR A 3 -9.406 -2.056 5.747 1.00 0.00 C ATOM 31 C TYR A 3 -10.436 -3.133 6.089 1.00 0.00 C ATOM 32 O TYR A 3 -10.359 -4.250 5.615 1.00 0.00 O ATOM 33 CB TYR A 3 -8.009 -2.505 6.211 1.00 0.00 C ATOM 34 CG TYR A 3 -7.073 -1.323 6.450 1.00 0.00 C ATOM 35 CD1 TYR A 3 -7.206 -0.110 5.741 1.00 0.00 C ATOM 36 CD2 TYR A 3 -6.042 -1.454 7.395 1.00 0.00 C ATOM 37 CE1 TYR A 3 -6.320 0.945 5.986 1.00 0.00 C ATOM 38 CE2 TYR A 3 -5.166 -0.403 7.631 1.00 0.00 C ATOM 39 CZ TYR A 3 -5.301 0.800 6.930 1.00 0.00 C ATOM 40 OH TYR A 3 -4.428 1.841 7.163 1.00 0.00 O ATOM 0 HA TYR A 3 -9.372 -1.901 4.669 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.102 -3.084 7.130 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.574 -3.165 5.461 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.992 0.004 5.009 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.930 -2.379 7.942 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.424 1.873 5.444 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.376 -0.515 8.359 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.840 2.481 7.780 1.00 0.00 H new ATOM 50 N ALA A 4 -11.417 -2.803 6.882 1.00 0.00 N ATOM 51 CA ALA A 4 -12.466 -3.801 7.220 1.00 0.00 C ATOM 52 C ALA A 4 -13.635 -3.616 6.249 1.00 0.00 C ATOM 53 O ALA A 4 -14.729 -4.095 6.474 1.00 0.00 O ATOM 54 CB ALA A 4 -12.948 -3.579 8.656 1.00 0.00 C ATOM 0 H ALA A 4 -11.536 -1.885 7.310 1.00 0.00 H new ATOM 0 HA ALA A 4 -12.064 -4.811 7.138 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.717 -4.313 8.899 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -12.109 -3.691 9.343 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -13.362 -2.575 8.750 1.00 0.00 H new ATOM 60 N ASP A 5 -13.405 -2.915 5.168 1.00 0.00 N ATOM 61 CA ASP A 5 -14.492 -2.681 4.175 1.00 0.00 C ATOM 62 C ASP A 5 -13.949 -2.910 2.759 1.00 0.00 C ATOM 63 O ASP A 5 -14.421 -3.765 2.036 1.00 0.00 O ATOM 64 CB ASP A 5 -14.992 -1.236 4.302 1.00 0.00 C ATOM 65 CG ASP A 5 -16.279 -1.070 3.492 1.00 0.00 C ATOM 66 OD1 ASP A 5 -16.181 -0.919 2.286 1.00 0.00 O ATOM 67 OD2 ASP A 5 -17.341 -1.096 4.094 1.00 0.00 O ATOM 0 H ASP A 5 -12.507 -2.494 4.931 1.00 0.00 H new ATOM 0 HA ASP A 5 -15.314 -3.371 4.364 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -15.174 -0.993 5.349 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -14.231 -0.543 3.942 1.00 0.00 H new ATOM 72 N LEU A 6 -12.961 -2.153 2.357 1.00 0.00 N ATOM 73 CA LEU A 6 -12.393 -2.334 0.985 1.00 0.00 C ATOM 74 C LEU A 6 -12.202 -3.838 0.725 1.00 0.00 C ATOM 75 O LEU A 6 -12.295 -4.654 1.622 1.00 0.00 O ATOM 76 CB LEU A 6 -11.035 -1.572 0.895 1.00 0.00 C ATOM 77 CG LEU A 6 -10.012 -2.223 1.814 1.00 0.00 C ATOM 78 CD1 LEU A 6 -9.486 -3.530 1.227 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.842 -1.255 2.025 1.00 0.00 C ATOM 0 H LEU A 6 -12.524 -1.420 2.916 1.00 0.00 H new ATOM 0 HA LEU A 6 -13.067 -1.931 0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.671 -1.581 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -11.175 -0.528 1.175 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.498 -2.449 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.757 -3.968 1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.314 -4.225 1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.010 -3.332 0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.104 -1.714 2.683 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.380 -1.028 1.064 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.209 -0.334 2.478 1.00 0.00 H new ATOM 91 N SER A 7 -11.955 -4.201 -0.501 1.00 0.00 N ATOM 92 CA SER A 7 -11.773 -5.640 -0.864 1.00 0.00 C ATOM 93 C SER A 7 -10.420 -5.828 -1.571 1.00 0.00 C ATOM 94 O SER A 7 -9.535 -5.005 -1.455 1.00 0.00 O ATOM 95 CB SER A 7 -12.915 -6.060 -1.810 1.00 0.00 C ATOM 96 OG SER A 7 -13.152 -7.454 -1.672 1.00 0.00 O ATOM 0 H SER A 7 -11.869 -3.552 -1.283 1.00 0.00 H new ATOM 0 HA SER A 7 -11.791 -6.255 0.036 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.821 -5.501 -1.576 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.653 -5.825 -2.842 1.00 0.00 H new ATOM 0 HG SER A 7 -13.879 -7.723 -2.271 1.00 0.00 H new ATOM 102 N ASP A 8 -10.243 -6.915 -2.289 1.00 0.00 N ATOM 103 CA ASP A 8 -8.933 -7.148 -2.974 1.00 0.00 C ATOM 104 C ASP A 8 -8.605 -5.983 -3.920 1.00 0.00 C ATOM 105 O ASP A 8 -7.566 -5.364 -3.798 1.00 0.00 O ATOM 106 CB ASP A 8 -8.952 -8.459 -3.775 1.00 0.00 C ATOM 107 CG ASP A 8 -9.891 -9.468 -3.110 1.00 0.00 C ATOM 108 OD1 ASP A 8 -10.031 -9.409 -1.900 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.452 -10.284 -3.822 1.00 0.00 O ATOM 0 H ASP A 8 -10.943 -7.643 -2.428 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.167 -7.217 -2.202 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.278 -8.265 -4.797 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.945 -8.872 -3.835 1.00 0.00 H new ATOM 114 N THR A 9 -9.464 -5.689 -4.871 1.00 0.00 N ATOM 115 CA THR A 9 -9.175 -4.574 -5.823 1.00 0.00 C ATOM 116 C THR A 9 -8.544 -3.414 -5.070 1.00 0.00 C ATOM 117 O THR A 9 -7.444 -3.032 -5.366 1.00 0.00 O ATOM 118 CB THR A 9 -10.460 -4.093 -6.511 1.00 0.00 C ATOM 119 OG1 THR A 9 -10.886 -5.076 -7.445 1.00 0.00 O ATOM 120 CG2 THR A 9 -10.188 -2.769 -7.249 1.00 0.00 C ATOM 0 H THR A 9 -10.348 -6.173 -5.026 1.00 0.00 H new ATOM 0 HA THR A 9 -8.489 -4.942 -6.586 1.00 0.00 H new ATOM 0 HB THR A 9 -11.237 -3.935 -5.763 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.708 -4.774 -7.886 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.102 -2.430 -7.737 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.857 -2.016 -6.534 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.412 -2.923 -7.999 1.00 0.00 H new ATOM 128 N GLU A 10 -9.229 -2.849 -4.109 1.00 0.00 N ATOM 129 CA GLU A 10 -8.645 -1.699 -3.350 1.00 0.00 C ATOM 130 C GLU A 10 -7.244 -2.037 -2.866 1.00 0.00 C ATOM 131 O GLU A 10 -6.345 -1.228 -2.949 1.00 0.00 O ATOM 132 CB GLU A 10 -9.498 -1.358 -2.139 1.00 0.00 C ATOM 133 CG GLU A 10 -10.937 -1.133 -2.591 1.00 0.00 C ATOM 134 CD GLU A 10 -10.977 -0.006 -3.625 1.00 0.00 C ATOM 135 OE1 GLU A 10 -10.405 1.037 -3.358 1.00 0.00 O ATOM 136 OE2 GLU A 10 -11.580 -0.206 -4.667 1.00 0.00 O ATOM 0 H GLU A 10 -10.164 -3.132 -3.817 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.612 -0.845 -4.027 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.455 -2.166 -1.409 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.114 -0.464 -1.648 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.342 -2.049 -3.020 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.563 -0.878 -1.735 1.00 0.00 H new ATOM 143 N LEU A 11 -7.037 -3.216 -2.350 1.00 0.00 N ATOM 144 CA LEU A 11 -5.674 -3.547 -1.867 1.00 0.00 C ATOM 145 C LEU A 11 -4.701 -3.271 -2.988 1.00 0.00 C ATOM 146 O LEU A 11 -3.697 -2.629 -2.803 1.00 0.00 O ATOM 147 CB LEU A 11 -5.559 -5.013 -1.481 1.00 0.00 C ATOM 148 CG LEU A 11 -4.139 -5.257 -0.987 1.00 0.00 C ATOM 149 CD1 LEU A 11 -4.186 -6.043 0.328 1.00 0.00 C ATOM 150 CD2 LEU A 11 -3.359 -6.039 -2.041 1.00 0.00 C ATOM 0 H LEU A 11 -7.738 -3.949 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.459 -2.943 -0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.281 -5.261 -0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.780 -5.651 -2.336 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.640 -4.303 -0.814 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.171 -6.219 0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.738 -5.471 1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.683 -6.999 0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.343 -6.213 -1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.849 -6.996 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.327 -5.467 -2.968 1.00 0.00 H new ATOM 162 N THR A 12 -5.011 -3.751 -4.156 1.00 0.00 N ATOM 163 CA THR A 12 -4.129 -3.520 -5.320 1.00 0.00 C ATOM 164 C THR A 12 -4.284 -2.068 -5.756 1.00 0.00 C ATOM 165 O THR A 12 -3.384 -1.478 -6.317 1.00 0.00 O ATOM 166 CB THR A 12 -4.525 -4.475 -6.443 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.126 -5.633 -5.878 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.268 -4.876 -7.209 1.00 0.00 C ATOM 0 H THR A 12 -5.848 -4.299 -4.352 1.00 0.00 H new ATOM 0 HA THR A 12 -3.086 -3.706 -5.065 1.00 0.00 H new ATOM 0 HB THR A 12 -5.232 -3.992 -7.118 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.384 -6.250 -6.594 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.536 -5.559 -8.015 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.798 -3.986 -7.628 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.571 -5.370 -6.532 1.00 0.00 H new ATOM 176 N THR A 13 -5.398 -1.465 -5.443 1.00 0.00 N ATOM 177 CA THR A 13 -5.572 -0.035 -5.775 1.00 0.00 C ATOM 178 C THR A 13 -4.869 0.755 -4.669 1.00 0.00 C ATOM 179 O THR A 13 -4.798 1.955 -4.701 1.00 0.00 O ATOM 180 CB THR A 13 -7.048 0.348 -5.799 1.00 0.00 C ATOM 181 OG1 THR A 13 -7.845 -0.821 -5.924 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.314 1.279 -6.981 1.00 0.00 C ATOM 0 H THR A 13 -6.189 -1.905 -4.973 1.00 0.00 H new ATOM 0 HA THR A 13 -5.158 0.177 -6.761 1.00 0.00 H new ATOM 0 HB THR A 13 -7.303 0.858 -4.870 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.280 -1.575 -6.195 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.369 1.553 -6.998 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.707 2.179 -6.879 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.056 0.771 -7.910 1.00 0.00 H new ATOM 190 N LEU A 14 -4.354 0.056 -3.682 1.00 0.00 N ATOM 191 CA LEU A 14 -3.636 0.699 -2.557 1.00 0.00 C ATOM 192 C LEU A 14 -2.205 0.132 -2.530 1.00 0.00 C ATOM 193 O LEU A 14 -1.335 0.628 -1.840 1.00 0.00 O ATOM 194 CB LEU A 14 -4.347 0.363 -1.246 1.00 0.00 C ATOM 195 CG LEU A 14 -5.757 0.991 -1.228 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.516 0.477 -0.002 1.00 0.00 C ATOM 197 CD2 LEU A 14 -5.693 2.529 -1.165 1.00 0.00 C ATOM 0 H LEU A 14 -4.409 -0.961 -3.618 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.615 1.782 -2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.421 -0.718 -1.131 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.765 0.734 -0.403 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.266 0.707 -2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.514 0.916 0.019 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.598 -0.609 -0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.977 0.757 0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.704 2.935 -1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.169 2.835 -0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.160 2.907 -2.037 1.00 0.00 H new ATOM 209 N LEU A 15 -1.966 -0.906 -3.303 1.00 0.00 N ATOM 210 CA LEU A 15 -0.619 -1.539 -3.384 1.00 0.00 C ATOM 211 C LEU A 15 -0.063 -1.238 -4.779 1.00 0.00 C ATOM 212 O LEU A 15 1.089 -1.474 -5.083 1.00 0.00 O ATOM 213 CB LEU A 15 -0.780 -3.053 -3.112 1.00 0.00 C ATOM 214 CG LEU A 15 -0.270 -3.314 -1.714 1.00 0.00 C ATOM 215 CD1 LEU A 15 1.203 -2.926 -1.687 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.035 -2.462 -0.692 1.00 0.00 C ATOM 0 H LEU A 15 -2.671 -1.347 -3.893 1.00 0.00 H new ATOM 0 HA LEU A 15 0.081 -1.150 -2.645 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.825 -3.351 -3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.218 -3.637 -3.841 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.410 -4.364 -1.456 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.607 -3.101 -0.690 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.751 -3.528 -2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.306 -1.871 -1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.653 -2.664 0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.900 -1.406 -0.925 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.096 -2.710 -0.733 1.00 0.00 H new ATOM 228 N ARG A 16 -0.906 -0.683 -5.612 1.00 0.00 N ATOM 229 CA ARG A 16 -0.515 -0.299 -7.000 1.00 0.00 C ATOM 230 C ARG A 16 -0.664 1.226 -7.161 1.00 0.00 C ATOM 231 O ARG A 16 -0.029 1.830 -8.002 1.00 0.00 O ATOM 232 CB ARG A 16 -1.489 -0.981 -7.971 1.00 0.00 C ATOM 233 CG ARG A 16 -0.992 -0.907 -9.426 1.00 0.00 C ATOM 234 CD ARG A 16 -1.213 0.503 -9.994 1.00 0.00 C ATOM 235 NE ARG A 16 -2.095 0.419 -11.193 1.00 0.00 N ATOM 236 CZ ARG A 16 -3.365 0.699 -11.089 1.00 0.00 C ATOM 237 NH1 ARG A 16 -3.744 1.899 -10.747 1.00 0.00 N ATOM 238 NH2 ARG A 16 -4.257 -0.225 -11.327 1.00 0.00 N ATOM 0 H ARG A 16 -1.877 -0.475 -5.379 1.00 0.00 H new ATOM 0 HA ARG A 16 0.514 -0.598 -7.200 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.618 -2.025 -7.684 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.468 -0.507 -7.897 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.067 -1.162 -9.469 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.521 -1.639 -10.036 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.667 1.145 -9.239 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.257 0.953 -10.262 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.706 0.143 -12.094 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.047 2.620 -10.560 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.737 2.116 -10.666 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.960 -1.164 -11.594 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.250 -0.008 -11.246 1.00 0.00 H new ATOM 252 N ARG A 17 -1.521 1.851 -6.380 1.00 0.00 N ATOM 253 CA ARG A 17 -1.723 3.321 -6.520 1.00 0.00 C ATOM 254 C ARG A 17 -0.635 4.070 -5.744 1.00 0.00 C ATOM 255 O ARG A 17 -0.213 5.140 -6.135 1.00 0.00 O ATOM 256 CB ARG A 17 -3.144 3.702 -6.040 1.00 0.00 C ATOM 257 CG ARG A 17 -3.158 4.108 -4.559 1.00 0.00 C ATOM 258 CD ARG A 17 -3.422 5.612 -4.447 1.00 0.00 C ATOM 259 NE ARG A 17 -2.423 6.376 -5.262 1.00 0.00 N ATOM 260 CZ ARG A 17 -2.768 6.858 -6.425 1.00 0.00 C ATOM 261 NH1 ARG A 17 -3.513 7.926 -6.493 1.00 0.00 N ATOM 262 NH2 ARG A 17 -2.369 6.271 -7.521 1.00 0.00 N ATOM 0 H ARG A 17 -2.084 1.403 -5.657 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.640 3.610 -7.568 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.523 4.525 -6.646 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.817 2.858 -6.192 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.928 3.552 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.204 3.859 -4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.431 5.838 -4.791 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.364 5.922 -3.404 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.477 6.519 -4.909 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.826 8.385 -5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.783 8.303 -7.402 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.787 5.435 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.639 6.649 -8.429 1.00 0.00 H new ATOM 276 N TYR A 18 -0.142 3.507 -4.670 1.00 0.00 N ATOM 277 CA TYR A 18 0.950 4.196 -3.927 1.00 0.00 C ATOM 278 C TYR A 18 2.275 3.699 -4.502 1.00 0.00 C ATOM 279 O TYR A 18 3.278 4.381 -4.462 1.00 0.00 O ATOM 280 CB TYR A 18 0.895 3.868 -2.425 1.00 0.00 C ATOM 281 CG TYR A 18 -0.066 4.781 -1.684 1.00 0.00 C ATOM 282 CD1 TYR A 18 0.003 6.180 -1.818 1.00 0.00 C ATOM 283 CD2 TYR A 18 -1.031 4.213 -0.845 1.00 0.00 C ATOM 284 CE1 TYR A 18 -0.894 6.994 -1.112 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.924 5.028 -0.140 1.00 0.00 C ATOM 286 CZ TYR A 18 -1.855 6.418 -0.274 1.00 0.00 C ATOM 287 OH TYR A 18 -2.737 7.222 0.420 1.00 0.00 O ATOM 0 H TYR A 18 -0.444 2.613 -4.282 1.00 0.00 H new ATOM 0 HA TYR A 18 0.844 5.275 -4.036 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.588 2.831 -2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.892 3.964 -1.995 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.745 6.626 -2.463 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.087 3.139 -0.741 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.843 8.068 -1.215 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.666 4.584 0.507 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.339 6.663 0.954 1.00 0.00 H new ATOM 297 N ASN A 19 2.268 2.506 -5.047 1.00 0.00 N ATOM 298 CA ASN A 19 3.500 1.926 -5.650 1.00 0.00 C ATOM 299 C ASN A 19 4.352 1.272 -4.566 1.00 0.00 C ATOM 300 O ASN A 19 5.561 1.408 -4.536 1.00 0.00 O ATOM 301 CB ASN A 19 4.294 3.013 -6.371 1.00 0.00 C ATOM 302 CG ASN A 19 5.333 2.374 -7.301 1.00 0.00 C ATOM 303 OD1 ASN A 19 5.517 1.080 -7.287 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 5.988 3.067 -8.056 1.00 0.00 N flip ATOM 0 H ASN A 19 1.446 1.904 -5.098 1.00 0.00 H new ATOM 0 HA ASN A 19 3.216 1.165 -6.377 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.619 3.646 -6.947 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.791 3.655 -5.644 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.849 4.077 -8.071 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.677 2.638 -8.674 1.00 0.00 H new ATOM 311 N ILE A 20 3.729 0.522 -3.703 1.00 0.00 N ATOM 312 CA ILE A 20 4.483 -0.198 -2.640 1.00 0.00 C ATOM 313 C ILE A 20 5.008 -1.468 -3.312 1.00 0.00 C ATOM 314 O ILE A 20 4.323 -2.041 -4.137 1.00 0.00 O ATOM 315 CB ILE A 20 3.477 -0.530 -1.497 1.00 0.00 C ATOM 316 CG1 ILE A 20 3.026 0.754 -0.768 1.00 0.00 C ATOM 317 CG2 ILE A 20 4.078 -1.507 -0.469 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.573 0.589 -0.325 1.00 0.00 C ATOM 0 H ILE A 20 2.720 0.375 -3.688 1.00 0.00 H new ATOM 0 HA ILE A 20 5.307 0.372 -2.212 1.00 0.00 H new ATOM 0 HB ILE A 20 2.616 -1.005 -1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.664 0.941 0.096 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.123 1.616 -1.428 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.344 -1.712 0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.348 -2.438 -0.967 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.968 -1.063 -0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.245 1.491 0.191 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.943 0.422 -1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.493 -0.264 0.349 1.00 0.00 H new ATOM 330 N PRO A 21 6.210 -1.865 -2.986 1.00 0.00 N ATOM 331 CA PRO A 21 6.816 -3.052 -3.609 1.00 0.00 C ATOM 332 C PRO A 21 5.977 -4.295 -3.332 1.00 0.00 C ATOM 333 O PRO A 21 6.192 -5.024 -2.384 1.00 0.00 O ATOM 334 CB PRO A 21 8.228 -3.108 -3.004 1.00 0.00 C ATOM 335 CG PRO A 21 8.174 -2.254 -1.719 1.00 0.00 C ATOM 336 CD PRO A 21 7.056 -1.219 -1.959 1.00 0.00 C ATOM 0 HA PRO A 21 6.863 -3.003 -4.697 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.515 -4.135 -2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.968 -2.716 -3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.957 -2.871 -0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.130 -1.764 -1.533 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.495 -1.013 -1.047 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.457 -0.267 -2.308 1.00 0.00 H new ATOM 344 N HIS A 22 5.011 -4.523 -4.183 1.00 0.00 N ATOM 345 CA HIS A 22 4.116 -5.698 -4.031 1.00 0.00 C ATOM 346 C HIS A 22 4.195 -6.563 -5.284 1.00 0.00 C ATOM 347 O HIS A 22 4.436 -6.085 -6.376 1.00 0.00 O ATOM 348 CB HIS A 22 2.671 -5.218 -3.858 1.00 0.00 C ATOM 349 CG HIS A 22 2.079 -4.895 -5.196 1.00 0.00 C ATOM 350 ND1 HIS A 22 2.500 -3.815 -5.948 1.00 0.00 N ATOM 351 CD2 HIS A 22 1.130 -5.531 -5.940 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.809 -3.834 -7.098 1.00 0.00 C ATOM 353 NE2 HIS A 22 0.955 -4.861 -7.147 1.00 0.00 N ATOM 0 H HIS A 22 4.805 -3.932 -4.989 1.00 0.00 H new ATOM 0 HA HIS A 22 4.426 -6.275 -3.160 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.079 -5.989 -3.365 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.645 -4.337 -3.217 1.00 0.00 H new ATOM 0 HD1 HIS A 22 3.206 -3.130 -5.679 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.595 -6.420 -5.638 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.928 -3.108 -7.888 1.00 0.00 H new ATOM 361 N GLY A 23 3.939 -7.816 -5.137 1.00 0.00 N ATOM 362 CA GLY A 23 3.930 -8.723 -6.305 1.00 0.00 C ATOM 363 C GLY A 23 2.492 -9.240 -6.454 1.00 0.00 C ATOM 364 O GLY A 23 1.607 -8.474 -6.778 1.00 0.00 O ATOM 0 H GLY A 23 3.731 -8.263 -4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.247 -8.197 -7.205 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.625 -9.550 -6.158 1.00 0.00 H new ATOM 368 N PRO A 24 2.280 -10.502 -6.183 1.00 0.00 N ATOM 369 CA PRO A 24 0.935 -11.098 -6.249 1.00 0.00 C ATOM 370 C PRO A 24 0.176 -10.817 -4.946 1.00 0.00 C ATOM 371 O PRO A 24 0.684 -11.053 -3.868 1.00 0.00 O ATOM 372 CB PRO A 24 1.211 -12.592 -6.367 1.00 0.00 C ATOM 373 CG PRO A 24 2.624 -12.818 -5.774 1.00 0.00 C ATOM 374 CD PRO A 24 3.341 -11.453 -5.808 1.00 0.00 C ATOM 0 HA PRO A 24 0.334 -10.704 -7.068 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.464 -13.170 -5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.169 -12.915 -7.407 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.560 -13.196 -4.754 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.174 -13.559 -6.355 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.774 -11.206 -4.839 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.156 -11.448 -6.532 1.00 0.00 H new ATOM 382 N VAL A 25 -1.036 -10.342 -5.024 1.00 0.00 N ATOM 383 CA VAL A 25 -1.802 -10.089 -3.767 1.00 0.00 C ATOM 384 C VAL A 25 -2.343 -11.430 -3.260 1.00 0.00 C ATOM 385 O VAL A 25 -3.479 -11.783 -3.506 1.00 0.00 O ATOM 386 CB VAL A 25 -2.972 -9.131 -4.025 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.718 -8.912 -2.716 1.00 0.00 C ATOM 388 CG2 VAL A 25 -2.448 -7.782 -4.534 1.00 0.00 C ATOM 0 H VAL A 25 -1.526 -10.120 -5.891 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.145 -9.631 -3.027 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.635 -9.561 -4.776 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.554 -8.232 -2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.094 -9.866 -2.348 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.041 -8.480 -1.979 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.287 -7.110 -4.714 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.786 -7.344 -3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.898 -7.932 -5.463 1.00 0.00 H new ATOM 398 N VAL A 26 -1.528 -12.193 -2.575 1.00 0.00 N ATOM 399 CA VAL A 26 -1.993 -13.524 -2.082 1.00 0.00 C ATOM 400 C VAL A 26 -2.089 -13.539 -0.553 1.00 0.00 C ATOM 401 O VAL A 26 -1.762 -12.581 0.116 1.00 0.00 O ATOM 402 CB VAL A 26 -1.002 -14.598 -2.533 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.951 -14.633 -4.062 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.390 -14.274 -1.983 1.00 0.00 C ATOM 0 H VAL A 26 -0.566 -11.953 -2.337 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.983 -13.722 -2.494 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.323 -15.569 -2.157 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.245 -15.398 -4.385 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.941 -14.864 -4.454 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.630 -13.661 -4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.096 -15.040 -2.305 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.712 -13.303 -2.358 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.354 -14.248 -0.894 1.00 0.00 H new ATOM 414 N GLY A 27 -2.553 -14.633 -0.008 1.00 0.00 N ATOM 415 CA GLY A 27 -2.701 -14.756 1.475 1.00 0.00 C ATOM 416 C GLY A 27 -1.369 -14.483 2.195 1.00 0.00 C ATOM 417 O GLY A 27 -1.267 -13.587 3.008 1.00 0.00 O ATOM 0 H GLY A 27 -2.840 -15.458 -0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.457 -14.054 1.826 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.054 -15.756 1.726 1.00 0.00 H new ATOM 421 N SER A 28 -0.361 -15.273 1.931 1.00 0.00 N ATOM 422 CA SER A 28 0.953 -15.094 2.623 1.00 0.00 C ATOM 423 C SER A 28 1.468 -13.649 2.520 1.00 0.00 C ATOM 424 O SER A 28 2.394 -13.277 3.213 1.00 0.00 O ATOM 425 CB SER A 28 1.985 -16.041 2.003 1.00 0.00 C ATOM 426 OG SER A 28 1.606 -17.386 2.261 1.00 0.00 O ATOM 0 H SER A 28 -0.391 -16.041 1.260 1.00 0.00 H new ATOM 0 HA SER A 28 0.806 -15.322 3.679 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.052 -15.870 0.929 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.973 -15.844 2.420 1.00 0.00 H new ATOM 0 HG SER A 28 2.264 -17.993 1.863 1.00 0.00 H new ATOM 432 N THR A 29 0.906 -12.826 1.675 1.00 0.00 N ATOM 433 CA THR A 29 1.423 -11.426 1.580 1.00 0.00 C ATOM 434 C THR A 29 0.260 -10.449 1.397 1.00 0.00 C ATOM 435 O THR A 29 0.452 -9.302 1.045 1.00 0.00 O ATOM 436 CB THR A 29 2.380 -11.315 0.373 1.00 0.00 C ATOM 437 OG1 THR A 29 1.931 -12.188 -0.653 1.00 0.00 O ATOM 438 CG2 THR A 29 3.806 -11.710 0.779 1.00 0.00 C ATOM 0 H THR A 29 0.127 -13.054 1.057 1.00 0.00 H new ATOM 0 HA THR A 29 1.956 -11.179 2.498 1.00 0.00 H new ATOM 0 HB THR A 29 2.387 -10.284 0.020 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.532 -12.123 -1.424 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.467 -11.626 -0.084 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.156 -11.047 1.570 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.810 -12.739 1.140 1.00 0.00 H new ATOM 446 N ARG A 30 -0.941 -10.884 1.644 1.00 0.00 N ATOM 447 CA ARG A 30 -2.106 -9.979 1.498 1.00 0.00 C ATOM 448 C ARG A 30 -2.111 -8.998 2.668 1.00 0.00 C ATOM 449 O ARG A 30 -2.400 -7.828 2.514 1.00 0.00 O ATOM 450 CB ARG A 30 -3.385 -10.813 1.538 1.00 0.00 C ATOM 451 CG ARG A 30 -4.269 -10.514 0.329 1.00 0.00 C ATOM 452 CD ARG A 30 -5.454 -9.672 0.808 1.00 0.00 C ATOM 453 NE ARG A 30 -6.272 -9.236 -0.357 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.490 -8.807 -0.169 1.00 0.00 C ATOM 455 NH1 ARG A 30 -8.470 -9.660 -0.051 1.00 0.00 N ATOM 456 NH2 ARG A 30 -7.726 -7.527 -0.092 1.00 0.00 N ATOM 0 H ARG A 30 -1.165 -11.833 1.942 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.048 -9.435 0.555 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.132 -11.873 1.555 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.933 -10.601 2.456 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.704 -9.978 -0.433 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.619 -11.441 -0.126 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.068 -10.252 1.497 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.094 -8.802 1.357 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.882 -9.272 -1.299 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.284 -10.661 -0.106 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.422 -9.326 0.096 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.959 -6.861 -0.179 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.678 -7.192 0.055 1.00 0.00 H new ATOM 470 N ARG A 31 -1.789 -9.473 3.841 1.00 0.00 N ATOM 471 CA ARG A 31 -1.770 -8.578 5.028 1.00 0.00 C ATOM 472 C ARG A 31 -0.659 -7.541 4.860 1.00 0.00 C ATOM 473 O ARG A 31 -0.861 -6.366 5.076 1.00 0.00 O ATOM 474 CB ARG A 31 -1.524 -9.407 6.293 1.00 0.00 C ATOM 475 CG ARG A 31 -1.034 -8.497 7.429 1.00 0.00 C ATOM 476 CD ARG A 31 -0.655 -9.344 8.642 1.00 0.00 C ATOM 477 NE ARG A 31 -0.890 -8.551 9.898 1.00 0.00 N ATOM 478 CZ ARG A 31 -0.717 -9.117 11.062 1.00 0.00 C ATOM 479 NH1 ARG A 31 -1.421 -10.167 11.388 1.00 0.00 N ATOM 480 NH2 ARG A 31 0.159 -8.634 11.899 1.00 0.00 N ATOM 0 H ARG A 31 -1.538 -10.444 4.026 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.729 -8.068 5.119 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.443 -9.912 6.591 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.785 -10.182 6.092 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.174 -7.916 7.097 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.814 -7.786 7.700 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.248 -10.259 8.660 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.391 -9.643 8.578 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.183 -7.576 9.841 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.106 -10.545 10.734 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.286 -10.609 12.297 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.709 -7.814 11.644 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.294 -9.076 12.808 1.00 0.00 H new ATOM 494 N LEU A 32 0.514 -7.967 4.486 1.00 0.00 N ATOM 495 CA LEU A 32 1.625 -7.001 4.310 1.00 0.00 C ATOM 496 C LEU A 32 1.157 -5.909 3.354 1.00 0.00 C ATOM 497 O LEU A 32 1.680 -4.815 3.337 1.00 0.00 O ATOM 498 CB LEU A 32 2.848 -7.711 3.700 1.00 0.00 C ATOM 499 CG LEU A 32 3.873 -6.683 3.169 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.725 -6.181 4.338 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.784 -7.346 2.139 1.00 0.00 C ATOM 0 H LEU A 32 0.748 -8.941 4.296 1.00 0.00 H new ATOM 0 HA LEU A 32 1.905 -6.578 5.275 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.318 -8.345 4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.527 -8.364 2.888 1.00 0.00 H new ATOM 0 HG LEU A 32 3.345 -5.851 2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.452 -5.455 3.973 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.082 -5.709 5.081 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.249 -7.021 4.793 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.505 -6.617 1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.315 -8.177 2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.184 -7.718 1.309 1.00 0.00 H new ATOM 513 N TYR A 33 0.172 -6.206 2.551 1.00 0.00 N ATOM 514 CA TYR A 33 -0.328 -5.182 1.595 1.00 0.00 C ATOM 515 C TYR A 33 -1.461 -4.409 2.264 1.00 0.00 C ATOM 516 O TYR A 33 -1.663 -3.239 2.009 1.00 0.00 O ATOM 517 CB TYR A 33 -0.802 -5.852 0.294 1.00 0.00 C ATOM 518 CG TYR A 33 0.394 -6.433 -0.430 1.00 0.00 C ATOM 519 CD1 TYR A 33 1.578 -5.697 -0.528 1.00 0.00 C ATOM 520 CD2 TYR A 33 0.332 -7.724 -0.973 1.00 0.00 C ATOM 521 CE1 TYR A 33 2.697 -6.245 -1.157 1.00 0.00 C ATOM 522 CE2 TYR A 33 1.450 -8.264 -1.618 1.00 0.00 C ATOM 523 CZ TYR A 33 2.632 -7.524 -1.706 1.00 0.00 C ATOM 524 OH TYR A 33 3.745 -8.069 -2.304 1.00 0.00 O ATOM 0 H TYR A 33 -0.304 -7.107 2.516 1.00 0.00 H new ATOM 0 HA TYR A 33 0.472 -4.490 1.331 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.524 -6.637 0.517 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.308 -5.125 -0.340 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.627 -4.700 -0.115 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.578 -8.301 -0.894 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.614 -5.677 -1.218 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.399 -9.253 -2.048 1.00 0.00 H new ATOM 0 HH TYR A 33 3.616 -9.034 -2.419 1.00 0.00 H new ATOM 534 N GLU A 34 -2.167 -5.037 3.162 1.00 0.00 N ATOM 535 CA GLU A 34 -3.236 -4.326 3.890 1.00 0.00 C ATOM 536 C GLU A 34 -2.585 -3.717 5.141 1.00 0.00 C ATOM 537 O GLU A 34 -3.240 -3.148 5.990 1.00 0.00 O ATOM 538 CB GLU A 34 -4.350 -5.342 4.227 1.00 0.00 C ATOM 539 CG GLU A 34 -4.713 -5.365 5.719 1.00 0.00 C ATOM 540 CD GLU A 34 -5.567 -4.147 6.065 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.482 -3.163 5.349 1.00 0.00 O ATOM 542 OE2 GLU A 34 -6.294 -4.219 7.042 1.00 0.00 O ATOM 0 H GLU A 34 -2.044 -6.016 3.419 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.696 -3.526 3.309 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.241 -5.102 3.646 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.030 -6.338 3.922 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.256 -6.280 5.956 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.806 -5.367 6.323 1.00 0.00 H new ATOM 549 N LYS A 35 -1.282 -3.861 5.262 1.00 0.00 N ATOM 550 CA LYS A 35 -0.577 -3.326 6.461 1.00 0.00 C ATOM 551 C LYS A 35 0.476 -2.274 6.065 1.00 0.00 C ATOM 552 O LYS A 35 0.678 -1.295 6.755 1.00 0.00 O ATOM 553 CB LYS A 35 0.106 -4.526 7.110 1.00 0.00 C ATOM 554 CG LYS A 35 1.389 -4.128 7.872 1.00 0.00 C ATOM 555 CD LYS A 35 2.603 -4.307 6.952 1.00 0.00 C ATOM 556 CE LYS A 35 3.845 -4.672 7.775 1.00 0.00 C ATOM 557 NZ LYS A 35 3.709 -4.132 9.158 1.00 0.00 N ATOM 0 H LYS A 35 -0.683 -4.326 4.580 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.277 -2.834 7.137 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.588 -5.008 7.798 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.354 -5.259 6.342 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.321 -3.092 8.205 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.501 -4.744 8.765 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.401 -5.089 6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.785 -3.388 6.395 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.966 -5.755 7.807 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.739 -4.265 7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.651 -4.042 9.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.254 -3.198 9.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.128 -4.779 9.728 1.00 0.00 H new ATOM 571 N LYS A 36 1.125 -2.464 4.955 1.00 0.00 N ATOM 572 CA LYS A 36 2.151 -1.466 4.493 1.00 0.00 C ATOM 573 C LYS A 36 1.383 -0.194 4.237 1.00 0.00 C ATOM 574 O LYS A 36 1.754 0.909 4.588 1.00 0.00 O ATOM 575 CB LYS A 36 2.748 -1.943 3.169 1.00 0.00 C ATOM 576 CG LYS A 36 3.836 -2.982 3.415 1.00 0.00 C ATOM 577 CD LYS A 36 5.113 -2.293 3.915 1.00 0.00 C ATOM 578 CE LYS A 36 6.257 -2.520 2.919 1.00 0.00 C ATOM 579 NZ LYS A 36 6.176 -3.900 2.360 1.00 0.00 N ATOM 0 H LYS A 36 0.996 -3.267 4.339 1.00 0.00 H new ATOM 0 HA LYS A 36 2.951 -1.334 5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.964 -2.370 2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.164 -1.095 2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.495 -3.712 4.149 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.044 -3.529 2.495 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.935 -1.225 4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.389 -2.686 4.894 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.200 -1.788 2.113 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.217 -2.375 3.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.086 -4.385 2.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.424 -4.428 2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.962 -3.851 1.343 1.00 0.00 H new ATOM 593 N ILE A 37 0.278 -0.423 3.638 1.00 0.00 N ATOM 594 CA ILE A 37 -0.712 0.595 3.277 1.00 0.00 C ATOM 595 C ILE A 37 -1.134 1.435 4.504 1.00 0.00 C ATOM 596 O ILE A 37 -1.944 2.335 4.389 1.00 0.00 O ATOM 597 CB ILE A 37 -1.871 -0.241 2.710 1.00 0.00 C ATOM 598 CG1 ILE A 37 -2.566 0.510 1.569 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.912 -0.592 3.791 1.00 0.00 C ATOM 600 CD1 ILE A 37 -3.265 1.749 2.138 1.00 0.00 C ATOM 0 H ILE A 37 -0.003 -1.363 3.359 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.340 1.332 2.565 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.439 -1.169 2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.838 0.803 0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.291 -0.139 1.078 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.713 -1.183 3.347 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.434 -1.167 4.584 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.327 0.326 4.208 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.762 2.289 1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.004 1.442 2.879 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.527 2.399 2.609 1.00 0.00 H new ATOM 612 N PHE A 38 -0.607 1.158 5.676 1.00 0.00 N ATOM 613 CA PHE A 38 -0.998 1.948 6.878 1.00 0.00 C ATOM 614 C PHE A 38 0.077 2.997 7.207 1.00 0.00 C ATOM 615 O PHE A 38 -0.228 4.053 7.725 1.00 0.00 O ATOM 616 CB PHE A 38 -1.161 0.987 8.063 1.00 0.00 C ATOM 617 CG PHE A 38 -1.450 1.761 9.328 1.00 0.00 C ATOM 618 CD1 PHE A 38 -2.770 2.076 9.679 1.00 0.00 C ATOM 619 CD2 PHE A 38 -0.394 2.160 10.153 1.00 0.00 C ATOM 620 CE1 PHE A 38 -3.030 2.792 10.854 1.00 0.00 C ATOM 621 CE2 PHE A 38 -0.652 2.875 11.328 1.00 0.00 C ATOM 622 CZ PHE A 38 -1.971 3.192 11.678 1.00 0.00 C ATOM 0 H PHE A 38 0.075 0.419 5.846 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.936 2.468 6.681 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.972 0.287 7.863 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.254 0.396 8.189 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.586 1.767 9.043 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.623 1.916 9.883 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.047 3.036 11.124 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.165 3.182 11.964 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.171 3.745 12.584 1.00 0.00 H new ATOM 632 N GLU A 39 1.328 2.726 6.931 1.00 0.00 N ATOM 633 CA GLU A 39 2.382 3.713 7.251 1.00 0.00 C ATOM 634 C GLU A 39 2.723 4.535 6.001 1.00 0.00 C ATOM 635 O GLU A 39 3.135 5.669 6.098 1.00 0.00 O ATOM 636 CB GLU A 39 3.607 2.950 7.745 1.00 0.00 C ATOM 637 CG GLU A 39 4.098 2.027 6.638 1.00 0.00 C ATOM 638 CD GLU A 39 3.641 0.596 6.928 1.00 0.00 C ATOM 639 OE1 GLU A 39 2.645 0.438 7.613 1.00 0.00 O ATOM 640 OE2 GLU A 39 4.299 -0.320 6.462 1.00 0.00 O ATOM 0 H GLU A 39 1.656 1.863 6.498 1.00 0.00 H new ATOM 0 HA GLU A 39 2.041 4.403 8.023 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.395 3.647 8.030 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.356 2.371 8.634 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.708 2.357 5.675 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.185 2.067 6.572 1.00 0.00 H new ATOM 647 N TYR A 40 2.548 3.993 4.827 1.00 0.00 N ATOM 648 CA TYR A 40 2.866 4.790 3.606 1.00 0.00 C ATOM 649 C TYR A 40 2.234 6.173 3.747 1.00 0.00 C ATOM 650 O TYR A 40 2.849 7.183 3.476 1.00 0.00 O ATOM 651 CB TYR A 40 2.308 4.096 2.361 1.00 0.00 C ATOM 652 CG TYR A 40 2.586 4.952 1.149 1.00 0.00 C ATOM 653 CD1 TYR A 40 1.876 6.142 0.960 1.00 0.00 C ATOM 654 CD2 TYR A 40 3.556 4.561 0.217 1.00 0.00 C ATOM 655 CE1 TYR A 40 2.131 6.943 -0.156 1.00 0.00 C ATOM 656 CE2 TYR A 40 3.813 5.363 -0.902 1.00 0.00 C ATOM 657 CZ TYR A 40 3.101 6.554 -1.089 1.00 0.00 C ATOM 658 OH TYR A 40 3.354 7.345 -2.192 1.00 0.00 O ATOM 0 H TYR A 40 2.204 3.047 4.660 1.00 0.00 H new ATOM 0 HA TYR A 40 3.947 4.879 3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.767 3.115 2.241 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.235 3.935 2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.128 6.443 1.679 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.105 3.642 0.361 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.581 7.861 -0.299 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.561 5.063 -1.621 1.00 0.00 H new ATOM 0 HH TYR A 40 4.055 6.931 -2.737 1.00 0.00 H new ATOM 668 N GLU A 41 1.007 6.216 4.174 1.00 0.00 N ATOM 669 CA GLU A 41 0.313 7.518 4.349 1.00 0.00 C ATOM 670 C GLU A 41 1.035 8.350 5.415 1.00 0.00 C ATOM 671 O GLU A 41 1.151 9.555 5.300 1.00 0.00 O ATOM 672 CB GLU A 41 -1.130 7.244 4.779 1.00 0.00 C ATOM 673 CG GLU A 41 -1.964 6.910 3.542 1.00 0.00 C ATOM 674 CD GLU A 41 -3.289 6.279 3.973 1.00 0.00 C ATOM 675 OE1 GLU A 41 -3.253 5.187 4.517 1.00 0.00 O ATOM 676 OE2 GLU A 41 -4.316 6.899 3.754 1.00 0.00 O ATOM 0 H GLU A 41 0.449 5.396 4.412 1.00 0.00 H new ATOM 0 HA GLU A 41 0.318 8.077 3.413 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.161 6.417 5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.543 8.115 5.287 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.151 7.814 2.962 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.416 6.224 2.896 1.00 0.00 H new