USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.0771 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 31:sc= 0.696 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= 0.291 (180deg=0.107) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0563 X(o=-0.056,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0546) USER MOD Single : A 27 HIS : no HD1:sc= -0.0971 X(o=-0.097,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.09 K(o=-1.1,f=-4.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc=-0.00266 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.075 -23.147 8.229 1.00 0.00 N ATOM 2 CA GLY A 1 7.114 -22.264 7.595 1.00 0.00 C ATOM 3 C GLY A 1 5.761 -22.294 8.277 1.00 0.00 C ATOM 4 O GLY A 1 5.461 -23.214 9.037 1.00 0.00 O ATOM 0 H1 GLY A 1 8.811 -22.580 8.697 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.591 -23.737 8.935 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.513 -23.757 7.510 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.500 -21.245 7.605 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.997 -22.550 6.550 1.00 0.00 H new ATOM 8 N SER A 2 4.941 -21.283 8.006 1.00 0.00 N ATOM 9 CA SER A 2 3.614 -21.194 8.604 1.00 0.00 C ATOM 10 C SER A 2 2.545 -21.011 7.530 1.00 0.00 C ATOM 11 O SER A 2 2.752 -20.297 6.549 1.00 0.00 O ATOM 12 CB SER A 2 3.556 -20.035 9.600 1.00 0.00 C ATOM 13 OG SER A 2 2.246 -19.868 10.114 1.00 0.00 O ATOM 0 H SER A 2 5.172 -20.515 7.376 1.00 0.00 H new ATOM 0 HA SER A 2 3.418 -22.127 9.132 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.250 -20.221 10.419 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.878 -19.115 9.111 1.00 0.00 H new ATOM 0 HG SER A 2 2.237 -19.122 10.749 1.00 0.00 H new ATOM 19 N SER A 3 1.402 -21.661 7.724 1.00 0.00 N ATOM 20 CA SER A 3 0.302 -21.573 6.771 1.00 0.00 C ATOM 21 C SER A 3 -1.043 -21.611 7.490 1.00 0.00 C ATOM 22 O SER A 3 -1.423 -22.629 8.067 1.00 0.00 O ATOM 23 CB SER A 3 0.384 -22.717 5.758 1.00 0.00 C ATOM 24 OG SER A 3 -0.525 -22.519 4.690 1.00 0.00 O ATOM 0 H SER A 3 1.214 -22.254 8.532 1.00 0.00 H new ATOM 0 HA SER A 3 0.386 -20.623 6.243 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.399 -22.789 5.367 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.166 -23.663 6.254 1.00 0.00 H new ATOM 0 HG SER A 3 -0.452 -23.263 4.056 1.00 0.00 H new ATOM 30 N GLY A 4 -1.760 -20.492 7.449 1.00 0.00 N ATOM 31 CA GLY A 4 -3.055 -20.417 8.100 1.00 0.00 C ATOM 32 C GLY A 4 -4.203 -20.424 7.110 1.00 0.00 C ATOM 33 O GLY A 4 -4.776 -21.475 6.821 1.00 0.00 O ATOM 0 H GLY A 4 -1.467 -19.637 6.977 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.164 -21.259 8.784 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.104 -19.509 8.702 1.00 0.00 H new ATOM 37 N SER A 5 -4.541 -19.249 6.589 1.00 0.00 N ATOM 38 CA SER A 5 -5.632 -19.123 5.630 1.00 0.00 C ATOM 39 C SER A 5 -5.333 -18.031 4.608 1.00 0.00 C ATOM 40 O SER A 5 -5.245 -16.852 4.951 1.00 0.00 O ATOM 41 CB SER A 5 -6.944 -18.815 6.354 1.00 0.00 C ATOM 42 OG SER A 5 -6.912 -17.524 6.939 1.00 0.00 O ATOM 0 H SER A 5 -4.075 -18.370 6.815 1.00 0.00 H new ATOM 0 HA SER A 5 -5.731 -20.072 5.103 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.775 -18.879 5.651 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.121 -19.564 7.126 1.00 0.00 H new ATOM 0 HG SER A 5 -6.352 -16.932 6.395 1.00 0.00 H new ATOM 48 N SER A 6 -5.178 -18.432 3.350 1.00 0.00 N ATOM 49 CA SER A 6 -4.885 -17.489 2.277 1.00 0.00 C ATOM 50 C SER A 6 -6.062 -17.381 1.313 1.00 0.00 C ATOM 51 O SER A 6 -6.173 -18.155 0.363 1.00 0.00 O ATOM 52 CB SER A 6 -3.627 -17.920 1.520 1.00 0.00 C ATOM 53 OG SER A 6 -2.455 -17.552 2.226 1.00 0.00 O ATOM 0 H SER A 6 -5.251 -19.404 3.049 1.00 0.00 H new ATOM 0 HA SER A 6 -4.713 -16.510 2.723 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.641 -19.000 1.370 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.619 -17.461 0.531 1.00 0.00 H new ATOM 0 HG SER A 6 -1.665 -17.840 1.722 1.00 0.00 H new ATOM 59 N GLY A 7 -6.939 -16.414 1.565 1.00 0.00 N ATOM 60 CA GLY A 7 -8.096 -16.221 0.711 1.00 0.00 C ATOM 61 C GLY A 7 -7.854 -15.186 -0.370 1.00 0.00 C ATOM 62 O GLY A 7 -7.082 -14.245 -0.178 1.00 0.00 O ATOM 0 H GLY A 7 -6.869 -15.761 2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.363 -17.170 0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.946 -15.913 1.320 1.00 0.00 H new ATOM 66 N THR A 8 -8.514 -15.358 -1.511 1.00 0.00 N ATOM 67 CA THR A 8 -8.364 -14.433 -2.627 1.00 0.00 C ATOM 68 C THR A 8 -8.898 -13.050 -2.271 1.00 0.00 C ATOM 69 O THR A 8 -8.278 -12.035 -2.585 1.00 0.00 O ATOM 70 CB THR A 8 -9.095 -14.945 -3.883 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.459 -15.245 -3.567 1.00 0.00 O ATOM 72 CG2 THR A 8 -8.412 -16.186 -4.438 1.00 0.00 C ATOM 0 H THR A 8 -9.158 -16.130 -1.686 1.00 0.00 H new ATOM 0 HA THR A 8 -7.297 -14.364 -2.839 1.00 0.00 H new ATOM 0 HB THR A 8 -9.062 -14.162 -4.641 1.00 0.00 H new ATOM 0 HG1 THR A 8 -10.918 -15.568 -4.371 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.946 -16.529 -5.324 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.383 -15.946 -4.704 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.418 -16.973 -3.684 1.00 0.00 H new ATOM 80 N GLY A 9 -10.052 -13.018 -1.611 1.00 0.00 N ATOM 81 CA GLY A 9 -10.649 -11.754 -1.222 1.00 0.00 C ATOM 82 C GLY A 9 -11.580 -11.201 -2.284 1.00 0.00 C ATOM 83 O GLY A 9 -11.189 -11.046 -3.440 1.00 0.00 O ATOM 0 H GLY A 9 -10.584 -13.845 -1.339 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.202 -11.888 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.860 -11.029 -1.022 1.00 0.00 H new ATOM 87 N GLU A 10 -12.814 -10.905 -1.891 1.00 0.00 N ATOM 88 CA GLU A 10 -13.803 -10.369 -2.819 1.00 0.00 C ATOM 89 C GLU A 10 -14.266 -8.983 -2.380 1.00 0.00 C ATOM 90 O GLU A 10 -15.459 -8.680 -2.395 1.00 0.00 O ATOM 91 CB GLU A 10 -15.005 -11.312 -2.919 1.00 0.00 C ATOM 92 CG GLU A 10 -15.805 -11.144 -4.200 1.00 0.00 C ATOM 93 CD GLU A 10 -16.894 -10.097 -4.074 1.00 0.00 C ATOM 94 OE1 GLU A 10 -17.651 -10.145 -3.082 1.00 0.00 O ATOM 95 OE2 GLU A 10 -16.990 -9.230 -4.967 1.00 0.00 O ATOM 0 H GLU A 10 -13.153 -11.027 -0.937 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.335 -10.283 -3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.655 -12.342 -2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.661 -11.142 -2.066 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.131 -10.867 -5.011 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.254 -12.099 -4.471 1.00 0.00 H new ATOM 102 N LYS A 11 -13.312 -8.144 -1.989 1.00 0.00 N ATOM 103 CA LYS A 11 -13.619 -6.789 -1.547 1.00 0.00 C ATOM 104 C LYS A 11 -13.432 -5.790 -2.684 1.00 0.00 C ATOM 105 O LYS A 11 -12.559 -5.942 -3.539 1.00 0.00 O ATOM 106 CB LYS A 11 -12.728 -6.403 -0.364 1.00 0.00 C ATOM 107 CG LYS A 11 -13.162 -7.024 0.953 1.00 0.00 C ATOM 108 CD LYS A 11 -12.945 -8.528 0.958 1.00 0.00 C ATOM 109 CE LYS A 11 -13.249 -9.130 2.321 1.00 0.00 C ATOM 110 NZ LYS A 11 -12.600 -10.459 2.498 1.00 0.00 N ATOM 0 H LYS A 11 -12.320 -8.379 -1.969 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.662 -6.764 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.703 -6.705 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.725 -5.318 -0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.602 -6.572 1.772 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.216 -6.807 1.129 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.582 -8.991 0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.914 -8.749 0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.906 -8.452 3.102 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.328 -9.234 2.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.831 -10.836 3.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.946 -11.114 1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.569 -10.356 2.410 1.00 0.00 H new ATOM 124 N PRO A 12 -14.270 -4.742 -2.696 1.00 0.00 N ATOM 125 CA PRO A 12 -14.215 -3.697 -3.722 1.00 0.00 C ATOM 126 C PRO A 12 -12.970 -2.825 -3.596 1.00 0.00 C ATOM 127 O PRO A 12 -12.575 -2.149 -4.546 1.00 0.00 O ATOM 128 CB PRO A 12 -15.475 -2.870 -3.454 1.00 0.00 C ATOM 129 CG PRO A 12 -15.774 -3.092 -2.011 1.00 0.00 C ATOM 130 CD PRO A 12 -15.334 -4.497 -1.708 1.00 0.00 C ATOM 0 HA PRO A 12 -14.168 -4.116 -4.727 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.308 -1.814 -3.666 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.303 -3.194 -4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.242 -2.374 -1.387 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.837 -2.964 -1.809 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.964 -4.591 -0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.154 -5.207 -1.816 1.00 0.00 H new ATOM 138 N TYR A 13 -12.356 -2.846 -2.418 1.00 0.00 N ATOM 139 CA TYR A 13 -11.156 -2.056 -2.167 1.00 0.00 C ATOM 140 C TYR A 13 -9.997 -2.948 -1.736 1.00 0.00 C ATOM 141 O TYR A 13 -10.039 -3.568 -0.674 1.00 0.00 O ATOM 142 CB TYR A 13 -11.430 -1.001 -1.094 1.00 0.00 C ATOM 143 CG TYR A 13 -12.717 -0.237 -1.310 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.775 0.825 -2.203 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.874 -0.577 -0.620 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.949 1.527 -2.404 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.052 0.118 -0.814 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.084 1.169 -1.707 1.00 0.00 C ATOM 149 OH TYR A 13 -16.255 1.865 -1.903 1.00 0.00 O ATOM 0 H TYR A 13 -12.669 -3.401 -1.622 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.880 -1.556 -3.096 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.465 -1.487 -0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.599 -0.296 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.888 1.107 -2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.852 -1.399 0.080 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.977 2.350 -3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.943 -0.160 -0.270 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.960 1.486 -1.337 1.00 0.00 H new ATOM 159 N GLU A 14 -8.962 -3.006 -2.568 1.00 0.00 N ATOM 160 CA GLU A 14 -7.790 -3.822 -2.273 1.00 0.00 C ATOM 161 C GLU A 14 -6.504 -3.054 -2.564 1.00 0.00 C ATOM 162 O GLU A 14 -6.365 -2.430 -3.616 1.00 0.00 O ATOM 163 CB GLU A 14 -7.821 -5.114 -3.092 1.00 0.00 C ATOM 164 CG GLU A 14 -7.132 -6.284 -2.410 1.00 0.00 C ATOM 165 CD GLU A 14 -8.076 -7.090 -1.539 1.00 0.00 C ATOM 166 OE1 GLU A 14 -9.164 -6.573 -1.208 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.728 -8.237 -1.189 1.00 0.00 O ATOM 0 H GLU A 14 -8.911 -2.498 -3.451 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.812 -4.072 -1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.858 -5.382 -3.294 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.345 -4.935 -4.056 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.697 -6.936 -3.167 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.310 -5.911 -1.800 1.00 0.00 H new ATOM 174 N CYS A 15 -5.567 -3.102 -1.623 1.00 0.00 N ATOM 175 CA CYS A 15 -4.293 -2.411 -1.776 1.00 0.00 C ATOM 176 C CYS A 15 -3.349 -3.202 -2.678 1.00 0.00 C ATOM 177 O CYS A 15 -3.575 -4.381 -2.949 1.00 0.00 O ATOM 178 CB CYS A 15 -3.642 -2.189 -0.409 1.00 0.00 C ATOM 179 SG CYS A 15 -2.598 -0.699 -0.316 1.00 0.00 S ATOM 0 H CYS A 15 -5.667 -3.613 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.487 -1.444 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.424 -2.119 0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.036 -3.060 -0.161 1.00 0.00 H new ATOM 184 N LYS A 16 -2.292 -2.544 -3.140 1.00 0.00 N ATOM 185 CA LYS A 16 -1.312 -3.183 -4.010 1.00 0.00 C ATOM 186 C LYS A 16 0.005 -3.407 -3.274 1.00 0.00 C ATOM 187 O LYS A 16 0.602 -4.480 -3.362 1.00 0.00 O ATOM 188 CB LYS A 16 -1.074 -2.330 -5.258 1.00 0.00 C ATOM 189 CG LYS A 16 -2.245 -2.325 -6.225 1.00 0.00 C ATOM 190 CD LYS A 16 -2.272 -1.057 -7.061 1.00 0.00 C ATOM 191 CE LYS A 16 -1.452 -1.211 -8.333 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.667 -0.075 -9.272 1.00 0.00 N ATOM 0 H LYS A 16 -2.092 -1.567 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.708 -4.153 -4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.862 -1.305 -4.952 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.188 -2.698 -5.776 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.180 -3.193 -6.881 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.178 -2.415 -5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.302 -0.811 -7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.883 -0.225 -6.474 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.394 -1.276 -8.078 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.719 -2.146 -8.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.091 -0.217 -10.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.672 -0.028 -9.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.388 0.814 -8.810 1.00 0.00 H new ATOM 206 N VAL A 17 0.452 -2.388 -2.548 1.00 0.00 N ATOM 207 CA VAL A 17 1.698 -2.474 -1.795 1.00 0.00 C ATOM 208 C VAL A 17 1.630 -3.579 -0.746 1.00 0.00 C ATOM 209 O VAL A 17 2.347 -4.577 -0.833 1.00 0.00 O ATOM 210 CB VAL A 17 2.026 -1.140 -1.098 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.326 -1.253 -0.315 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.104 -0.013 -2.117 1.00 0.00 C ATOM 0 H VAL A 17 -0.030 -1.493 -2.465 1.00 0.00 H new ATOM 0 HA VAL A 17 2.486 -2.704 -2.512 1.00 0.00 H new ATOM 0 HB VAL A 17 1.225 -0.909 -0.395 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.542 -0.301 0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.229 -2.032 0.441 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.139 -1.506 -0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.336 0.922 -1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.885 -0.234 -2.845 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.147 0.081 -2.629 1.00 0.00 H new ATOM 222 N CYS A 18 0.764 -3.395 0.244 1.00 0.00 N ATOM 223 CA CYS A 18 0.601 -4.376 1.311 1.00 0.00 C ATOM 224 C CYS A 18 -0.352 -5.489 0.885 1.00 0.00 C ATOM 225 O CYS A 18 -0.339 -6.582 1.452 1.00 0.00 O ATOM 226 CB CYS A 18 0.079 -3.699 2.579 1.00 0.00 C ATOM 227 SG CYS A 18 -1.613 -3.040 2.427 1.00 0.00 S ATOM 0 H CYS A 18 0.163 -2.575 0.330 1.00 0.00 H new ATOM 0 HA CYS A 18 1.576 -4.817 1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.106 -4.417 3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.752 -2.885 2.847 1.00 0.00 H new ATOM 232 N SER A 19 -1.178 -5.203 -0.116 1.00 0.00 N ATOM 233 CA SER A 19 -2.140 -6.178 -0.615 1.00 0.00 C ATOM 234 C SER A 19 -3.152 -6.545 0.466 1.00 0.00 C ATOM 235 O SER A 19 -3.382 -7.722 0.745 1.00 0.00 O ATOM 236 CB SER A 19 -1.418 -7.436 -1.102 1.00 0.00 C ATOM 237 OG SER A 19 -0.983 -7.288 -2.442 1.00 0.00 O ATOM 0 H SER A 19 -1.200 -4.304 -0.597 1.00 0.00 H new ATOM 0 HA SER A 19 -2.675 -5.728 -1.451 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.562 -7.640 -0.459 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.085 -8.295 -1.026 1.00 0.00 H new ATOM 0 HG SER A 19 -0.523 -8.105 -2.729 1.00 0.00 H new ATOM 243 N LYS A 20 -3.756 -5.528 1.072 1.00 0.00 N ATOM 244 CA LYS A 20 -4.745 -5.741 2.122 1.00 0.00 C ATOM 245 C LYS A 20 -6.150 -5.434 1.615 1.00 0.00 C ATOM 246 O LYS A 20 -6.321 -4.751 0.606 1.00 0.00 O ATOM 247 CB LYS A 20 -4.426 -4.865 3.336 1.00 0.00 C ATOM 248 CG LYS A 20 -4.885 -5.463 4.654 1.00 0.00 C ATOM 249 CD LYS A 20 -4.803 -4.451 5.785 1.00 0.00 C ATOM 250 CE LYS A 20 -5.811 -4.757 6.881 1.00 0.00 C ATOM 251 NZ LYS A 20 -7.211 -4.526 6.429 1.00 0.00 N ATOM 0 H LYS A 20 -3.578 -4.548 0.854 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.705 -6.789 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.350 -4.695 3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.897 -3.891 3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.911 -5.818 4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.270 -6.330 4.895 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.797 -4.453 6.204 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.983 -3.450 5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.699 -5.794 7.198 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.603 -4.133 7.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.842 -4.496 7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.266 -3.622 5.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.504 -5.299 5.797 1.00 0.00 H new ATOM 265 N ALA A 21 -7.154 -5.943 2.323 1.00 0.00 N ATOM 266 CA ALA A 21 -8.544 -5.720 1.947 1.00 0.00 C ATOM 267 C ALA A 21 -9.283 -4.929 3.021 1.00 0.00 C ATOM 268 O ALA A 21 -9.097 -5.161 4.216 1.00 0.00 O ATOM 269 CB ALA A 21 -9.241 -7.048 1.693 1.00 0.00 C ATOM 0 H ALA A 21 -7.030 -6.513 3.160 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.557 -5.134 1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.279 -6.867 1.413 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.734 -7.576 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.210 -7.654 2.598 1.00 0.00 H new ATOM 275 N PHE A 22 -10.122 -3.994 2.588 1.00 0.00 N ATOM 276 CA PHE A 22 -10.888 -3.167 3.513 1.00 0.00 C ATOM 277 C PHE A 22 -12.377 -3.214 3.180 1.00 0.00 C ATOM 278 O PHE A 22 -12.762 -3.490 2.043 1.00 0.00 O ATOM 279 CB PHE A 22 -10.391 -1.721 3.470 1.00 0.00 C ATOM 280 CG PHE A 22 -8.905 -1.592 3.653 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.053 -1.634 2.561 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.361 -1.430 4.917 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.686 -1.516 2.726 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.995 -1.311 5.088 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.156 -1.355 3.991 1.00 0.00 C ATOM 0 H PHE A 22 -10.289 -3.790 1.603 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.745 -3.564 4.518 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.671 -1.277 2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.896 -1.148 4.248 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.462 -1.760 1.569 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.012 -1.396 5.778 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.033 -1.550 1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.583 -1.184 6.078 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.088 -1.264 4.123 1.00 0.00 H new ATOM 295 N THR A 23 -13.210 -2.944 4.180 1.00 0.00 N ATOM 296 CA THR A 23 -14.656 -2.957 3.995 1.00 0.00 C ATOM 297 C THR A 23 -15.137 -1.672 3.330 1.00 0.00 C ATOM 298 O THR A 23 -16.009 -1.702 2.462 1.00 0.00 O ATOM 299 CB THR A 23 -15.392 -3.134 5.336 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.808 -3.118 5.124 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.008 -2.033 6.314 1.00 0.00 C ATOM 0 H THR A 23 -12.908 -2.714 5.127 1.00 0.00 H new ATOM 0 HA THR A 23 -14.884 -3.805 3.349 1.00 0.00 H new ATOM 0 HB THR A 23 -15.100 -4.094 5.761 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.268 -3.233 5.981 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.540 -2.179 7.254 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.934 -2.067 6.496 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.274 -1.063 5.893 1.00 0.00 H new ATOM 309 N GLN A 24 -14.562 -0.547 3.742 1.00 0.00 N ATOM 310 CA GLN A 24 -14.933 0.748 3.185 1.00 0.00 C ATOM 311 C GLN A 24 -13.763 1.374 2.435 1.00 0.00 C ATOM 312 O GLN A 24 -12.623 0.925 2.555 1.00 0.00 O ATOM 313 CB GLN A 24 -15.403 1.689 4.296 1.00 0.00 C ATOM 314 CG GLN A 24 -16.711 1.261 4.943 1.00 0.00 C ATOM 315 CD GLN A 24 -17.486 2.429 5.521 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.664 2.531 6.735 1.00 0.00 O ATOM 317 NE2 GLN A 24 -17.952 3.319 4.652 1.00 0.00 N ATOM 0 H GLN A 24 -13.838 -0.506 4.459 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.750 0.591 2.481 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.630 1.747 5.062 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.521 2.692 3.886 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.328 0.751 4.203 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.502 0.541 5.734 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.781 3.195 3.654 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.481 4.126 4.983 1.00 0.00 H new ATOM 326 N LYS A 25 -14.051 2.414 1.659 1.00 0.00 N ATOM 327 CA LYS A 25 -13.023 3.103 0.888 1.00 0.00 C ATOM 328 C LYS A 25 -12.195 4.019 1.783 1.00 0.00 C ATOM 329 O LYS A 25 -10.965 3.984 1.755 1.00 0.00 O ATOM 330 CB LYS A 25 -13.661 3.915 -0.240 1.00 0.00 C ATOM 331 CG LYS A 25 -12.650 4.559 -1.173 1.00 0.00 C ATOM 332 CD LYS A 25 -13.334 5.347 -2.278 1.00 0.00 C ATOM 333 CE LYS A 25 -12.324 5.920 -3.261 1.00 0.00 C ATOM 334 NZ LYS A 25 -11.462 6.957 -2.629 1.00 0.00 N ATOM 0 H LYS A 25 -14.989 2.798 1.548 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.362 2.351 0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.315 3.264 -0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.289 4.693 0.194 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.998 5.221 -0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -12.017 3.788 -1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.033 4.700 -2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.918 6.157 -1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.699 5.116 -3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.850 6.354 -4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.870 7.406 -3.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.060 7.677 -2.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.853 6.513 -1.912 1.00 0.00 H new ATOM 348 N ALA A 26 -12.877 4.838 2.578 1.00 0.00 N ATOM 349 CA ALA A 26 -12.204 5.760 3.483 1.00 0.00 C ATOM 350 C ALA A 26 -10.994 5.103 4.137 1.00 0.00 C ATOM 351 O ALA A 26 -9.939 5.723 4.279 1.00 0.00 O ATOM 352 CB ALA A 26 -13.174 6.259 4.545 1.00 0.00 C ATOM 0 H ALA A 26 -13.895 4.881 2.613 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.851 6.610 2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.658 6.947 5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.005 6.775 4.065 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.554 5.413 5.117 1.00 0.00 H new ATOM 358 N HIS A 27 -11.152 3.844 4.534 1.00 0.00 N ATOM 359 CA HIS A 27 -10.071 3.103 5.174 1.00 0.00 C ATOM 360 C HIS A 27 -8.889 2.938 4.223 1.00 0.00 C ATOM 361 O HIS A 27 -7.733 3.088 4.621 1.00 0.00 O ATOM 362 CB HIS A 27 -10.566 1.731 5.632 1.00 0.00 C ATOM 363 CG HIS A 27 -11.404 1.781 6.873 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.260 0.766 7.244 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.513 2.732 7.830 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.861 1.091 8.375 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.424 2.279 8.752 1.00 0.00 N ATOM 0 H HIS A 27 -12.018 3.316 4.424 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.740 3.671 6.044 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.147 1.277 4.829 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.707 1.084 5.809 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.982 3.672 7.862 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.586 0.488 8.901 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.716 2.779 9.592 1.00 0.00 H new ATOM 375 N LEU A 28 -9.186 2.627 2.966 1.00 0.00 N ATOM 376 CA LEU A 28 -8.148 2.441 1.958 1.00 0.00 C ATOM 377 C LEU A 28 -7.447 3.760 1.648 1.00 0.00 C ATOM 378 O LEU A 28 -6.222 3.856 1.722 1.00 0.00 O ATOM 379 CB LEU A 28 -8.750 1.858 0.679 1.00 0.00 C ATOM 380 CG LEU A 28 -7.779 1.639 -0.481 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.088 0.290 -0.352 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.507 1.742 -1.814 1.00 0.00 C ATOM 0 H LEU A 28 -10.137 2.498 2.620 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.411 1.744 2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.215 0.903 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.545 2.522 0.340 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.018 2.419 -0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.401 0.152 -1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.533 0.254 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.835 -0.504 -0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.800 1.583 -2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.290 0.985 -1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.954 2.732 -1.909 1.00 0.00 H new ATOM 394 N ALA A 29 -8.233 4.775 1.303 1.00 0.00 N ATOM 395 CA ALA A 29 -7.688 6.089 0.986 1.00 0.00 C ATOM 396 C ALA A 29 -6.832 6.619 2.132 1.00 0.00 C ATOM 397 O ALA A 29 -5.710 7.079 1.918 1.00 0.00 O ATOM 398 CB ALA A 29 -8.812 7.064 0.670 1.00 0.00 C ATOM 0 H ALA A 29 -9.249 4.712 1.236 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.051 5.989 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.391 8.041 0.435 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.381 6.699 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.471 7.151 1.533 1.00 0.00 H new ATOM 404 N GLN A 30 -7.369 6.553 3.346 1.00 0.00 N ATOM 405 CA GLN A 30 -6.653 7.028 4.524 1.00 0.00 C ATOM 406 C GLN A 30 -5.442 6.149 4.816 1.00 0.00 C ATOM 407 O GLN A 30 -4.559 6.527 5.587 1.00 0.00 O ATOM 408 CB GLN A 30 -7.585 7.052 5.737 1.00 0.00 C ATOM 409 CG GLN A 30 -6.931 7.599 6.996 1.00 0.00 C ATOM 410 CD GLN A 30 -7.807 7.443 8.223 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.665 8.282 8.499 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.595 6.364 8.969 1.00 0.00 N ATOM 0 H GLN A 30 -8.297 6.176 3.539 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.304 8.041 4.322 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.460 7.657 5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.940 6.040 5.932 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.985 7.085 7.162 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.699 8.654 6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.873 5.694 8.703 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.154 6.206 9.807 1.00 0.00 H new ATOM 421 N HIS A 31 -5.405 4.974 4.196 1.00 0.00 N ATOM 422 CA HIS A 31 -4.301 4.041 4.389 1.00 0.00 C ATOM 423 C HIS A 31 -3.217 4.257 3.338 1.00 0.00 C ATOM 424 O HIS A 31 -2.109 4.687 3.655 1.00 0.00 O ATOM 425 CB HIS A 31 -4.807 2.599 4.329 1.00 0.00 C ATOM 426 CG HIS A 31 -3.749 1.608 3.953 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.708 1.265 4.791 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.575 0.884 2.823 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.939 0.374 4.191 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.443 0.125 2.996 1.00 0.00 N ATOM 0 H HIS A 31 -6.127 4.645 3.555 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.870 4.226 5.373 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.219 2.327 5.301 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.622 2.539 3.608 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.556 1.641 5.727 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.208 0.900 1.948 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.049 -0.075 4.607 1.00 0.00 H new ATOM 438 N GLN A 32 -3.545 3.954 2.086 1.00 0.00 N ATOM 439 CA GLN A 32 -2.598 4.114 0.988 1.00 0.00 C ATOM 440 C GLN A 32 -1.736 5.355 1.190 1.00 0.00 C ATOM 441 O GLN A 32 -0.513 5.303 1.059 1.00 0.00 O ATOM 442 CB GLN A 32 -3.342 4.205 -0.345 1.00 0.00 C ATOM 443 CG GLN A 32 -3.926 2.880 -0.808 1.00 0.00 C ATOM 444 CD GLN A 32 -4.675 3.000 -2.121 1.00 0.00 C ATOM 445 OE1 GLN A 32 -5.875 3.276 -2.142 1.00 0.00 O ATOM 446 NE2 GLN A 32 -3.969 2.793 -3.227 1.00 0.00 N ATOM 0 H GLN A 32 -4.459 3.597 1.807 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.946 3.241 0.973 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.146 4.935 -0.253 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.659 4.578 -1.108 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.123 2.152 -0.918 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.601 2.497 -0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.976 2.567 -3.164 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.419 2.861 -4.140 1.00 0.00 H new ATOM 455 N LYS A 33 -2.381 6.472 1.508 1.00 0.00 N ATOM 456 CA LYS A 33 -1.674 7.728 1.729 1.00 0.00 C ATOM 457 C LYS A 33 -0.335 7.485 2.417 1.00 0.00 C ATOM 458 O LYS A 33 0.689 8.042 2.020 1.00 0.00 O ATOM 459 CB LYS A 33 -2.529 8.677 2.573 1.00 0.00 C ATOM 460 CG LYS A 33 -2.743 8.197 3.998 1.00 0.00 C ATOM 461 CD LYS A 33 -3.669 9.126 4.766 1.00 0.00 C ATOM 462 CE LYS A 33 -2.986 10.445 5.095 1.00 0.00 C ATOM 463 NZ LYS A 33 -3.968 11.555 5.244 1.00 0.00 N ATOM 0 H LYS A 33 -3.393 6.533 1.619 1.00 0.00 H new ATOM 0 HA LYS A 33 -1.485 8.186 0.758 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.054 9.658 2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.499 8.804 2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.164 7.192 3.985 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.783 8.134 4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.566 9.316 4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.990 8.641 5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.415 10.338 6.018 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.275 10.692 4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.464 12.437 5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.495 11.674 4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.631 11.331 6.013 1.00 0.00 H new ATOM 477 N THR A 34 -0.349 6.649 3.451 1.00 0.00 N ATOM 478 CA THR A 34 0.864 6.333 4.194 1.00 0.00 C ATOM 479 C THR A 34 1.932 5.745 3.278 1.00 0.00 C ATOM 480 O THR A 34 3.097 6.140 3.333 1.00 0.00 O ATOM 481 CB THR A 34 0.580 5.339 5.336 1.00 0.00 C ATOM 482 OG1 THR A 34 1.554 5.494 6.374 1.00 0.00 O ATOM 483 CG2 THR A 34 0.599 3.906 4.825 1.00 0.00 C ATOM 0 H THR A 34 -1.187 6.179 3.792 1.00 0.00 H new ATOM 0 HA THR A 34 1.228 7.269 4.618 1.00 0.00 H new ATOM 0 HB THR A 34 -0.412 5.552 5.734 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.365 4.860 7.097 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.396 3.223 5.650 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.164 3.784 4.056 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.579 3.683 4.402 1.00 0.00 H new ATOM 491 N HIS A 35 1.527 4.799 2.437 1.00 0.00 N ATOM 492 CA HIS A 35 2.450 4.157 1.507 1.00 0.00 C ATOM 493 C HIS A 35 3.232 5.198 0.712 1.00 0.00 C ATOM 494 O HIS A 35 4.463 5.217 0.735 1.00 0.00 O ATOM 495 CB HIS A 35 1.689 3.236 0.554 1.00 0.00 C ATOM 496 CG HIS A 35 1.306 1.924 1.166 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.156 1.189 1.966 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.154 1.216 1.095 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.545 0.086 2.358 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.329 0.078 1.843 1.00 0.00 N ATOM 0 H HIS A 35 0.567 4.460 2.380 1.00 0.00 H new ATOM 0 HA HIS A 35 3.156 3.563 2.087 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.788 3.745 0.213 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.304 3.051 -0.327 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.108 1.456 2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.737 1.495 0.551 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.968 -0.679 2.992 1.00 0.00 H new ATOM 508 N THR A 36 2.509 6.064 0.008 1.00 0.00 N ATOM 509 CA THR A 36 3.134 7.106 -0.796 1.00 0.00 C ATOM 510 C THR A 36 4.057 7.975 0.051 1.00 0.00 C ATOM 511 O THR A 36 5.169 8.302 -0.360 1.00 0.00 O ATOM 512 CB THR A 36 2.080 8.003 -1.471 1.00 0.00 C ATOM 513 OG1 THR A 36 1.187 7.205 -2.255 1.00 0.00 O ATOM 514 CG2 THR A 36 2.744 9.047 -2.356 1.00 0.00 C ATOM 0 H THR A 36 1.489 6.064 -0.021 1.00 0.00 H new ATOM 0 HA THR A 36 3.719 6.603 -1.566 1.00 0.00 H new ATOM 0 HB THR A 36 1.518 8.516 -0.690 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.519 7.783 -2.679 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.979 9.669 -2.822 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.401 9.672 -1.751 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.328 8.549 -3.130 1.00 0.00 H new ATOM 522 N GLY A 37 3.587 8.346 1.239 1.00 0.00 N ATOM 523 CA GLY A 37 4.384 9.174 2.126 1.00 0.00 C ATOM 524 C GLY A 37 5.812 8.680 2.252 1.00 0.00 C ATOM 525 O GLY A 37 6.063 7.637 2.854 1.00 0.00 O ATOM 0 H GLY A 37 2.669 8.088 1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.389 10.199 1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.921 9.194 3.113 1.00 0.00 H new ATOM 529 N GLU A 38 6.748 9.432 1.682 1.00 0.00 N ATOM 530 CA GLU A 38 8.158 9.063 1.732 1.00 0.00 C ATOM 531 C GLU A 38 8.620 8.872 3.174 1.00 0.00 C ATOM 532 O GLU A 38 8.583 9.804 3.978 1.00 0.00 O ATOM 533 CB GLU A 38 9.013 10.132 1.048 1.00 0.00 C ATOM 534 CG GLU A 38 9.138 9.942 -0.454 1.00 0.00 C ATOM 535 CD GLU A 38 9.311 11.253 -1.195 1.00 0.00 C ATOM 536 OE1 GLU A 38 8.480 12.163 -0.995 1.00 0.00 O ATOM 537 OE2 GLU A 38 10.280 11.370 -1.976 1.00 0.00 O ATOM 0 H GLU A 38 6.556 10.299 1.181 1.00 0.00 H new ATOM 0 HA GLU A 38 8.279 8.118 1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.581 11.113 1.247 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.009 10.127 1.491 1.00 0.00 H new ATOM 0 HG2 GLU A 38 9.989 9.295 -0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.250 9.432 -0.827 1.00 0.00 H new ATOM 544 N LYS A 39 9.054 7.658 3.495 1.00 0.00 N ATOM 545 CA LYS A 39 9.523 7.343 4.839 1.00 0.00 C ATOM 546 C LYS A 39 10.973 6.868 4.811 1.00 0.00 C ATOM 547 O LYS A 39 11.260 5.672 4.854 1.00 0.00 O ATOM 548 CB LYS A 39 8.636 6.270 5.473 1.00 0.00 C ATOM 549 CG LYS A 39 7.320 6.807 6.009 1.00 0.00 C ATOM 550 CD LYS A 39 7.478 7.370 7.411 1.00 0.00 C ATOM 551 CE LYS A 39 6.397 8.392 7.726 1.00 0.00 C ATOM 552 NZ LYS A 39 5.187 7.756 8.318 1.00 0.00 N ATOM 0 H LYS A 39 9.091 6.875 2.842 1.00 0.00 H new ATOM 0 HA LYS A 39 9.468 8.252 5.439 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.429 5.498 4.732 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.182 5.793 6.287 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.945 7.585 5.344 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.577 6.010 6.018 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.435 6.558 8.137 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.459 7.835 7.509 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.791 9.136 8.418 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.120 8.920 6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 4.474 8.486 8.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.795 7.064 7.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.446 7.273 9.202 1.00 0.00 H new ATOM 566 N PRO A 40 11.909 7.826 4.739 1.00 0.00 N ATOM 567 CA PRO A 40 13.344 7.530 4.706 1.00 0.00 C ATOM 568 C PRO A 40 13.856 6.994 6.039 1.00 0.00 C ATOM 569 O PRO A 40 14.421 7.736 6.841 1.00 0.00 O ATOM 570 CB PRO A 40 13.980 8.887 4.396 1.00 0.00 C ATOM 571 CG PRO A 40 12.994 9.889 4.891 1.00 0.00 C ATOM 572 CD PRO A 40 11.638 9.273 4.684 1.00 0.00 C ATOM 0 HA PRO A 40 13.583 6.756 3.977 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.942 8.997 4.897 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.162 9.004 3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.163 10.116 5.944 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.084 10.828 4.344 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.935 9.580 5.458 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.206 9.565 3.727 1.00 0.00 H new ATOM 580 N SER A 41 13.654 5.700 6.268 1.00 0.00 N ATOM 581 CA SER A 41 14.092 5.065 7.505 1.00 0.00 C ATOM 582 C SER A 41 15.594 4.802 7.478 1.00 0.00 C ATOM 583 O SER A 41 16.291 5.012 8.470 1.00 0.00 O ATOM 584 CB SER A 41 13.336 3.753 7.725 1.00 0.00 C ATOM 585 OG SER A 41 13.583 2.840 6.670 1.00 0.00 O ATOM 0 H SER A 41 13.190 5.071 5.613 1.00 0.00 H new ATOM 0 HA SER A 41 13.875 5.744 8.330 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.640 3.309 8.673 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.267 3.953 7.795 1.00 0.00 H new ATOM 0 HG SER A 41 13.090 2.009 6.834 1.00 0.00 H new ATOM 591 N GLY A 42 16.087 4.340 6.333 1.00 0.00 N ATOM 592 CA GLY A 42 17.504 4.054 6.196 1.00 0.00 C ATOM 593 C GLY A 42 17.786 2.571 6.065 1.00 0.00 C ATOM 594 O GLY A 42 17.066 1.730 6.603 1.00 0.00 O ATOM 0 H GLY A 42 15.531 4.159 5.498 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.893 4.573 5.320 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.036 4.447 7.062 1.00 0.00 H new ATOM 598 N PRO A 43 18.858 2.231 5.333 1.00 0.00 N ATOM 599 CA PRO A 43 19.258 0.838 5.114 1.00 0.00 C ATOM 600 C PRO A 43 19.795 0.183 6.383 1.00 0.00 C ATOM 601 O PRO A 43 20.200 0.868 7.322 1.00 0.00 O ATOM 602 CB PRO A 43 20.362 0.947 4.060 1.00 0.00 C ATOM 603 CG PRO A 43 20.916 2.319 4.232 1.00 0.00 C ATOM 604 CD PRO A 43 19.761 3.181 4.662 1.00 0.00 C ATOM 0 HA PRO A 43 18.417 0.216 4.807 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.130 0.188 4.211 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.965 0.803 3.055 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.710 2.329 4.979 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.350 2.684 3.301 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.081 3.975 5.336 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.279 3.661 3.810 1.00 0.00 H new ATOM 612 N SER A 44 19.795 -1.146 6.402 1.00 0.00 N ATOM 613 CA SER A 44 20.280 -1.893 7.557 1.00 0.00 C ATOM 614 C SER A 44 21.002 -3.163 7.118 1.00 0.00 C ATOM 615 O SER A 44 20.764 -3.680 6.027 1.00 0.00 O ATOM 616 CB SER A 44 19.117 -2.248 8.486 1.00 0.00 C ATOM 617 OG SER A 44 19.567 -2.441 9.815 1.00 0.00 O ATOM 0 H SER A 44 19.465 -1.727 5.632 1.00 0.00 H new ATOM 0 HA SER A 44 20.987 -1.262 8.096 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.373 -1.452 8.463 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.626 -3.154 8.130 1.00 0.00 H new ATOM 0 HG SER A 44 18.805 -2.665 10.389 1.00 0.00 H new ATOM 623 N SER A 45 21.885 -3.661 7.978 1.00 0.00 N ATOM 624 CA SER A 45 22.646 -4.868 7.679 1.00 0.00 C ATOM 625 C SER A 45 21.742 -6.097 7.690 1.00 0.00 C ATOM 626 O SER A 45 21.775 -6.915 6.772 1.00 0.00 O ATOM 627 CB SER A 45 23.780 -5.046 8.690 1.00 0.00 C ATOM 628 OG SER A 45 24.915 -4.280 8.325 1.00 0.00 O ATOM 0 H SER A 45 22.091 -3.247 8.887 1.00 0.00 H new ATOM 0 HA SER A 45 23.072 -4.761 6.682 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.438 -4.746 9.681 1.00 0.00 H new ATOM 0 HB3 SER A 45 24.053 -6.099 8.753 1.00 0.00 H new ATOM 0 HG SER A 45 25.625 -4.410 8.988 1.00 0.00 H new ATOM 634 N GLY A 46 20.933 -6.219 8.739 1.00 0.00 N ATOM 635 CA GLY A 46 20.031 -7.350 8.851 1.00 0.00 C ATOM 636 C GLY A 46 18.723 -6.983 9.525 1.00 0.00 C ATOM 637 O GLY A 46 18.750 -6.336 10.571 1.00 0.00 O ATOM 0 H GLY A 46 20.887 -5.555 9.512 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.825 -7.747 7.857 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.518 -8.144 9.417 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.375 -0.953 1.611 1.00 0.00 ZN