USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 18 SER OG : rot 35:sc= 0.176 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 170:sc= 0.00151 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= -0.128 X(o=-0.13,f=-0.39) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -149:sc= -0.217 (180deg=-0.927) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.375 3.334 -2.212 1.00 0.00 N ATOM 19 CA CYS A 2 21.171 2.748 -2.783 1.00 0.00 C ATOM 20 C CYS A 2 21.281 1.224 -2.892 1.00 0.00 C ATOM 21 O CYS A 2 22.360 0.684 -3.145 1.00 0.00 O ATOM 22 CB CYS A 2 20.870 3.403 -4.137 1.00 0.00 C ATOM 23 SG CYS A 2 22.019 3.046 -5.492 1.00 0.00 S ATOM 0 HA CYS A 2 20.334 2.945 -2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.872 3.096 -4.448 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.840 4.483 -3.993 1.00 0.00 H new ATOM 28 N LYS A 3 20.147 0.542 -2.687 1.00 0.00 N ATOM 29 CA LYS A 3 20.044 -0.910 -2.761 1.00 0.00 C ATOM 30 C LYS A 3 19.963 -1.352 -4.225 1.00 0.00 C ATOM 31 O LYS A 3 19.078 -0.925 -4.966 1.00 0.00 O ATOM 32 CB LYS A 3 18.818 -1.388 -1.968 1.00 0.00 C ATOM 33 CG LYS A 3 19.026 -1.363 -0.444 1.00 0.00 C ATOM 34 CD LYS A 3 19.948 -2.483 0.054 1.00 0.00 C ATOM 35 CE LYS A 3 20.073 -2.405 1.577 1.00 0.00 C ATOM 36 NZ LYS A 3 20.912 -3.495 2.102 1.00 0.00 N ATOM 0 H LYS A 3 19.263 0.998 -2.461 1.00 0.00 H new ATOM 0 HA LYS A 3 20.932 -1.361 -2.318 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.964 -0.760 -2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.569 -2.403 -2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.446 -0.399 -0.156 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.059 -1.450 0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.549 -3.454 -0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.931 -2.390 -0.407 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.503 -1.444 1.860 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.082 -2.456 2.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.978 -3.415 3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.488 -4.411 1.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.864 -3.430 1.689 1.00 0.00 H new ATOM 50 N GLY A 4 20.894 -2.226 -4.628 1.00 0.00 N ATOM 51 CA GLY A 4 20.953 -2.804 -5.961 1.00 0.00 C ATOM 52 C GLY A 4 19.824 -3.806 -6.206 1.00 0.00 C ATOM 53 O GLY A 4 19.071 -4.158 -5.298 1.00 0.00 O ATOM 0 H GLY A 4 21.641 -2.553 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.897 -2.008 -6.703 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.914 -3.301 -6.098 1.00 0.00 H new ATOM 57 N PHE A 5 19.721 -4.256 -7.461 1.00 0.00 N ATOM 58 CA PHE A 5 18.718 -5.160 -7.966 1.00 0.00 C ATOM 59 C PHE A 5 18.748 -6.497 -7.221 1.00 0.00 C ATOM 60 O PHE A 5 19.765 -7.191 -7.207 1.00 0.00 O ATOM 61 CB PHE A 5 19.015 -5.321 -9.460 1.00 0.00 C ATOM 62 CG PHE A 5 18.110 -6.276 -10.198 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.718 -6.249 -9.983 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.675 -7.210 -11.085 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.895 -7.172 -10.642 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.850 -8.126 -11.751 1.00 0.00 C ATOM 67 CZ PHE A 5 16.467 -8.103 -11.521 1.00 0.00 C ATOM 0 H PHE A 5 20.383 -3.973 -8.184 1.00 0.00 H new ATOM 0 HA PHE A 5 17.711 -4.771 -7.813 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.947 -4.342 -9.935 1.00 0.00 H new ATOM 0 HB3 PHE A 5 20.045 -5.660 -9.574 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.287 -5.520 -9.313 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.742 -7.221 -11.252 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.828 -7.166 -10.474 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.276 -8.844 -12.436 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.832 -8.814 -12.029 1.00 0.00 H new ATOM 77 N GLY A 6 17.612 -6.832 -6.596 1.00 0.00 N ATOM 78 CA GLY A 6 17.411 -8.049 -5.831 1.00 0.00 C ATOM 79 C GLY A 6 18.029 -7.973 -4.434 1.00 0.00 C ATOM 80 O GLY A 6 18.580 -8.971 -3.971 1.00 0.00 O ATOM 0 H GLY A 6 16.784 -6.236 -6.616 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.343 -8.246 -5.742 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.846 -8.890 -6.372 1.00 0.00 H new ATOM 84 N LYS A 7 17.915 -6.813 -3.764 1.00 0.00 N ATOM 85 CA LYS A 7 18.362 -6.605 -2.389 1.00 0.00 C ATOM 86 C LYS A 7 17.242 -6.001 -1.540 1.00 0.00 C ATOM 87 O LYS A 7 16.489 -5.143 -2.001 1.00 0.00 O ATOM 88 CB LYS A 7 19.611 -5.719 -2.339 1.00 0.00 C ATOM 89 CG LYS A 7 20.808 -6.351 -3.063 1.00 0.00 C ATOM 90 CD LYS A 7 22.069 -5.520 -2.818 1.00 0.00 C ATOM 91 CE LYS A 7 23.263 -6.160 -3.529 1.00 0.00 C ATOM 92 NZ LYS A 7 24.483 -5.356 -3.358 1.00 0.00 N ATOM 0 H LYS A 7 17.499 -5.979 -4.179 1.00 0.00 H new ATOM 0 HA LYS A 7 18.623 -7.579 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.386 -4.753 -2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.878 -5.530 -1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.960 -7.370 -2.709 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.605 -6.412 -4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.921 -4.503 -3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.267 -5.450 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.428 -7.163 -3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.042 -6.267 -4.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.274 -5.816 -3.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 24.332 -4.407 -3.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.707 -5.275 -2.346 1.00 0.00 H new ATOM 106 N SER A 8 17.160 -6.471 -0.288 1.00 0.00 N ATOM 107 CA SER A 8 16.120 -6.123 0.674 1.00 0.00 C ATOM 108 C SER A 8 16.165 -4.629 1.008 1.00 0.00 C ATOM 109 O SER A 8 17.224 -4.090 1.327 1.00 0.00 O ATOM 110 CB SER A 8 16.288 -6.982 1.933 1.00 0.00 C ATOM 111 OG SER A 8 15.225 -6.750 2.832 1.00 0.00 O ATOM 0 H SER A 8 17.843 -7.127 0.091 1.00 0.00 H new ATOM 0 HA SER A 8 15.142 -6.326 0.238 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.318 -8.037 1.660 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.238 -6.750 2.415 1.00 0.00 H new ATOM 0 HG SER A 8 15.344 -7.306 3.630 1.00 0.00 H new ATOM 117 N CYS A 9 14.999 -3.978 0.907 1.00 0.00 N ATOM 118 CA CYS A 9 14.848 -2.529 0.973 1.00 0.00 C ATOM 119 C CYS A 9 14.240 -2.055 2.299 1.00 0.00 C ATOM 120 O CYS A 9 13.750 -2.843 3.110 1.00 0.00 O ATOM 121 CB CYS A 9 13.959 -2.088 -0.197 1.00 0.00 C ATOM 122 SG CYS A 9 12.208 -2.505 0.038 1.00 0.00 S ATOM 0 H CYS A 9 14.112 -4.464 0.773 1.00 0.00 H new ATOM 0 HA CYS A 9 15.838 -2.078 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.054 -1.010 -0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.317 -2.556 -1.114 1.00 0.00 H new ATOM 127 N VAL A 10 14.217 -0.725 2.447 1.00 0.00 N ATOM 128 CA VAL A 10 13.323 0.008 3.337 1.00 0.00 C ATOM 129 C VAL A 10 11.898 -0.110 2.770 1.00 0.00 C ATOM 130 O VAL A 10 11.725 0.177 1.584 1.00 0.00 O ATOM 131 CB VAL A 10 13.758 1.491 3.396 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.689 2.404 4.023 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.055 1.634 4.203 1.00 0.00 C ATOM 0 H VAL A 10 14.846 -0.111 1.929 1.00 0.00 H new ATOM 0 HA VAL A 10 13.358 -0.400 4.347 1.00 0.00 H new ATOM 0 HB VAL A 10 13.908 1.805 2.363 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.051 3.432 4.037 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.773 2.350 3.434 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.484 2.077 5.043 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.349 2.683 4.236 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.894 1.270 5.218 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.844 1.051 3.729 1.00 0.00 H new ATOM 143 N PRO A 11 10.883 -0.488 3.578 1.00 0.00 N ATOM 144 CA PRO A 11 9.487 -0.539 3.158 1.00 0.00 C ATOM 145 C PRO A 11 8.929 0.879 2.956 1.00 0.00 C ATOM 146 O PRO A 11 8.349 1.486 3.857 1.00 0.00 O ATOM 147 CB PRO A 11 8.757 -1.335 4.244 1.00 0.00 C ATOM 148 CG PRO A 11 9.577 -1.053 5.501 1.00 0.00 C ATOM 149 CD PRO A 11 11.002 -0.914 4.966 1.00 0.00 C ATOM 0 HA PRO A 11 9.356 -1.027 2.192 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.724 -1.007 4.356 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.730 -2.400 4.012 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.245 -0.144 6.003 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.496 -1.864 6.225 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.566 -0.185 5.548 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.537 -1.861 5.037 1.00 0.00 H new ATOM 157 N GLY A 12 9.133 1.386 1.737 1.00 0.00 N ATOM 158 CA GLY A 12 8.717 2.699 1.270 1.00 0.00 C ATOM 159 C GLY A 12 9.467 3.155 0.009 1.00 0.00 C ATOM 160 O GLY A 12 9.364 4.332 -0.336 1.00 0.00 O ATOM 0 H GLY A 12 9.621 0.857 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.647 2.682 1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.877 3.428 2.064 1.00 0.00 H new ATOM 164 N LYS A 13 10.191 2.247 -0.678 1.00 0.00 N ATOM 165 CA LYS A 13 10.940 2.475 -1.914 1.00 0.00 C ATOM 166 C LYS A 13 12.001 3.580 -1.767 1.00 0.00 C ATOM 167 O LYS A 13 12.377 4.215 -2.754 1.00 0.00 O ATOM 168 CB LYS A 13 9.962 2.732 -3.083 1.00 0.00 C ATOM 169 CG LYS A 13 8.937 1.606 -3.310 1.00 0.00 C ATOM 170 CD LYS A 13 7.840 2.061 -4.283 1.00 0.00 C ATOM 171 CE LYS A 13 6.923 0.908 -4.708 1.00 0.00 C ATOM 172 NZ LYS A 13 6.172 0.340 -3.574 1.00 0.00 N ATOM 0 H LYS A 13 10.268 1.281 -0.359 1.00 0.00 H new ATOM 0 HA LYS A 13 11.505 1.571 -2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.426 3.663 -2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.537 2.874 -3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.440 0.724 -3.707 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.490 1.317 -2.359 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.243 2.843 -3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.301 2.500 -5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.222 1.264 -5.463 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.521 0.124 -5.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.567 -0.435 -3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.839 -0.025 -2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.580 1.079 -3.145 1.00 0.00 H new ATOM 186 N ASN A 14 12.486 3.803 -0.535 1.00 0.00 N ATOM 187 CA ASN A 14 13.394 4.895 -0.203 1.00 0.00 C ATOM 188 C ASN A 14 14.853 4.601 -0.584 1.00 0.00 C ATOM 189 O ASN A 14 15.645 5.539 -0.670 1.00 0.00 O ATOM 190 CB ASN A 14 13.282 5.246 1.291 1.00 0.00 C ATOM 191 CG ASN A 14 11.863 5.662 1.685 1.00 0.00 C ATOM 192 OD1 ASN A 14 11.155 4.909 2.350 1.00 0.00 O ATOM 193 ND2 ASN A 14 11.443 6.863 1.275 1.00 0.00 N ATOM 0 H ASN A 14 12.250 3.217 0.266 1.00 0.00 H new ATOM 0 HA ASN A 14 13.087 5.754 -0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.585 4.386 1.888 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.974 6.055 1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.504 7.184 1.513 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.061 7.459 0.724 1.00 0.00 H new ATOM 200 N GLU A 15 15.208 3.323 -0.793 1.00 0.00 N ATOM 201 CA GLU A 15 16.581 2.883 -1.015 1.00 0.00 C ATOM 202 C GLU A 15 16.900 2.685 -2.495 1.00 0.00 C ATOM 203 O GLU A 15 17.910 3.218 -2.947 1.00 0.00 O ATOM 204 CB GLU A 15 16.865 1.587 -0.242 1.00 0.00 C ATOM 205 CG GLU A 15 17.080 1.823 1.258 1.00 0.00 C ATOM 206 CD GLU A 15 18.358 2.615 1.545 1.00 0.00 C ATOM 207 OE1 GLU A 15 18.226 3.805 1.904 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.447 2.016 1.400 1.00 0.00 O ATOM 0 H GLU A 15 14.532 2.559 -0.811 1.00 0.00 H new ATOM 0 HA GLU A 15 17.228 3.678 -0.644 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.033 0.897 -0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.750 1.107 -0.660 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.223 2.360 1.665 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.128 0.863 1.771 1.00 0.00 H new ATOM 215 N CYS A 16 16.095 1.882 -3.211 1.00 0.00 N ATOM 216 CA CYS A 16 16.474 1.243 -4.471 1.00 0.00 C ATOM 217 C CYS A 16 17.011 2.232 -5.516 1.00 0.00 C ATOM 218 O CYS A 16 16.461 3.322 -5.682 1.00 0.00 O ATOM 219 CB CYS A 16 15.290 0.447 -5.026 1.00 0.00 C ATOM 220 SG CYS A 16 14.653 -0.862 -3.946 1.00 0.00 S ATOM 0 H CYS A 16 15.144 1.658 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 16 17.299 0.565 -4.252 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.478 1.141 -5.244 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.589 -0.001 -5.974 1.00 0.00 H new ATOM 225 N CYS A 17 18.104 1.837 -6.193 1.00 0.00 N ATOM 226 CA CYS A 17 18.870 2.656 -7.136 1.00 0.00 C ATOM 227 C CYS A 17 18.053 3.091 -8.364 1.00 0.00 C ATOM 228 O CYS A 17 16.903 2.690 -8.546 1.00 0.00 O ATOM 229 CB CYS A 17 20.125 1.889 -7.592 1.00 0.00 C ATOM 230 SG CYS A 17 21.280 1.328 -6.310 1.00 0.00 S ATOM 0 H CYS A 17 18.490 0.898 -6.090 1.00 0.00 H new ATOM 0 HA CYS A 17 19.151 3.566 -6.606 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.798 1.015 -8.155 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.675 2.527 -8.284 1.00 0.00 H new ATOM 235 N SER A 18 18.674 3.925 -9.212 1.00 0.00 N ATOM 236 CA SER A 18 18.104 4.422 -10.459 1.00 0.00 C ATOM 237 C SER A 18 17.802 3.272 -11.432 1.00 0.00 C ATOM 238 O SER A 18 18.707 2.583 -11.904 1.00 0.00 O ATOM 239 CB SER A 18 19.032 5.481 -11.076 1.00 0.00 C ATOM 240 OG SER A 18 20.335 4.988 -11.318 1.00 0.00 O ATOM 0 H SER A 18 19.615 4.279 -9.037 1.00 0.00 H new ATOM 0 HA SER A 18 17.149 4.901 -10.244 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.601 5.834 -12.013 1.00 0.00 H new ATOM 0 HB3 SER A 18 19.091 6.340 -10.408 1.00 0.00 H new ATOM 0 HG SER A 18 20.284 4.048 -11.589 1.00 0.00 H new ATOM 246 N GLY A 19 16.504 3.076 -11.701 1.00 0.00 N ATOM 247 CA GLY A 19 15.959 2.042 -12.574 1.00 0.00 C ATOM 248 C GLY A 19 15.390 0.855 -11.789 1.00 0.00 C ATOM 249 O GLY A 19 15.249 -0.227 -12.357 1.00 0.00 O ATOM 0 H GLY A 19 15.777 3.664 -11.294 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.174 2.472 -13.196 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.741 1.688 -13.246 1.00 0.00 H new ATOM 253 N LEU A 20 15.063 1.067 -10.503 1.00 0.00 N ATOM 254 CA LEU A 20 14.534 0.070 -9.581 1.00 0.00 C ATOM 255 C LEU A 20 13.430 0.690 -8.717 1.00 0.00 C ATOM 256 O LEU A 20 13.365 1.905 -8.521 1.00 0.00 O ATOM 257 CB LEU A 20 15.639 -0.470 -8.656 1.00 0.00 C ATOM 258 CG LEU A 20 16.832 -1.152 -9.348 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.951 -1.374 -8.326 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.438 -2.494 -9.975 1.00 0.00 C ATOM 0 H LEU A 20 15.168 1.983 -10.066 1.00 0.00 H new ATOM 0 HA LEU A 20 14.132 -0.752 -10.174 1.00 0.00 H new ATOM 0 HB2 LEU A 20 16.018 0.357 -8.056 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.189 -1.184 -7.966 1.00 0.00 H new ATOM 0 HG LEU A 20 17.174 -0.498 -10.150 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.798 -1.857 -8.813 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.267 -0.414 -7.918 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.586 -2.009 -7.519 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.309 -2.942 -10.453 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.066 -3.163 -9.199 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.658 -2.333 -10.720 1.00 0.00 H new ATOM 272 N THR A 21 12.580 -0.193 -8.187 1.00 0.00 N ATOM 273 CA THR A 21 11.481 0.107 -7.280 1.00 0.00 C ATOM 274 C THR A 21 11.226 -1.127 -6.409 1.00 0.00 C ATOM 275 O THR A 21 11.155 -2.245 -6.924 1.00 0.00 O ATOM 276 CB THR A 21 10.236 0.538 -8.082 1.00 0.00 C ATOM 277 OG1 THR A 21 9.238 0.979 -7.188 1.00 0.00 O ATOM 278 CG2 THR A 21 9.634 -0.548 -8.987 1.00 0.00 C ATOM 0 H THR A 21 12.648 -1.190 -8.394 1.00 0.00 H new ATOM 0 HA THR A 21 11.731 0.942 -6.625 1.00 0.00 H new ATOM 0 HB THR A 21 10.580 1.331 -8.747 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.445 1.256 -7.693 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.764 -0.147 -9.507 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.378 -0.867 -9.717 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.332 -1.401 -8.380 1.00 0.00 H new ATOM 286 N CYS A 22 11.114 -0.930 -5.088 1.00 0.00 N ATOM 287 CA CYS A 22 10.924 -2.039 -4.168 1.00 0.00 C ATOM 288 C CYS A 22 9.504 -2.602 -4.254 1.00 0.00 C ATOM 289 O CYS A 22 8.527 -1.874 -4.082 1.00 0.00 O ATOM 290 CB CYS A 22 11.268 -1.657 -2.730 1.00 0.00 C ATOM 291 SG CYS A 22 11.565 -3.155 -1.762 1.00 0.00 S ATOM 0 H CYS A 22 11.153 -0.013 -4.642 1.00 0.00 H new ATOM 0 HA CYS A 22 11.618 -2.822 -4.474 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.152 -1.019 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.453 -1.083 -2.290 1.00 0.00 H new ATOM 296 N SER A 23 9.421 -3.916 -4.492 1.00 0.00 N ATOM 297 CA SER A 23 8.201 -4.706 -4.462 1.00 0.00 C ATOM 298 C SER A 23 7.505 -4.595 -3.102 1.00 0.00 C ATOM 299 O SER A 23 8.156 -4.622 -2.058 1.00 0.00 O ATOM 300 CB SER A 23 8.576 -6.160 -4.755 1.00 0.00 C ATOM 301 OG SER A 23 7.427 -6.968 -4.885 1.00 0.00 O ATOM 0 H SER A 23 10.243 -4.475 -4.720 1.00 0.00 H new ATOM 0 HA SER A 23 7.502 -4.335 -5.212 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.164 -6.209 -5.672 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.205 -6.545 -3.952 1.00 0.00 H new ATOM 0 HG SER A 23 7.684 -7.849 -5.229 1.00 0.00 H new ATOM 307 N ASN A 24 6.171 -4.486 -3.127 1.00 0.00 N ATOM 308 CA ASN A 24 5.330 -4.570 -1.942 1.00 0.00 C ATOM 309 C ASN A 24 5.340 -5.995 -1.367 1.00 0.00 C ATOM 310 O ASN A 24 5.478 -6.163 -0.155 1.00 0.00 O ATOM 311 CB ASN A 24 3.906 -4.123 -2.308 1.00 0.00 C ATOM 312 CG ASN A 24 2.970 -4.157 -1.099 1.00 0.00 C ATOM 313 OD1 ASN A 24 2.156 -5.069 -0.967 1.00 0.00 O ATOM 314 ND2 ASN A 24 3.091 -3.166 -0.212 1.00 0.00 N ATOM 0 H ASN A 24 5.644 -4.335 -3.987 1.00 0.00 H new ATOM 0 HA ASN A 24 5.721 -3.909 -1.168 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.936 -3.113 -2.716 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.512 -4.771 -3.091 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.494 -3.146 0.615 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.780 -2.429 -0.361 1.00 0.00 H new ATOM 321 N LYS A 25 5.166 -7.003 -2.237 1.00 0.00 N ATOM 322 CA LYS A 25 5.007 -8.406 -1.872 1.00 0.00 C ATOM 323 C LYS A 25 6.357 -9.025 -1.491 1.00 0.00 C ATOM 324 O LYS A 25 6.546 -9.397 -0.333 1.00 0.00 O ATOM 325 CB LYS A 25 4.342 -9.178 -3.028 1.00 0.00 C ATOM 326 CG LYS A 25 2.845 -8.852 -3.168 1.00 0.00 C ATOM 327 CD LYS A 25 2.226 -9.631 -4.335 1.00 0.00 C ATOM 328 CE LYS A 25 0.742 -9.286 -4.467 1.00 0.00 C ATOM 329 NZ LYS A 25 0.118 -10.011 -5.587 1.00 0.00 N ATOM 0 H LYS A 25 5.132 -6.851 -3.245 1.00 0.00 H new ATOM 0 HA LYS A 25 4.359 -8.473 -0.998 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.852 -8.939 -3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.464 -10.249 -2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.326 -9.101 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.715 -7.782 -3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.748 -9.390 -5.261 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.345 -10.702 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.226 -9.533 -3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.629 -8.213 -4.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.888 -9.755 -5.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.596 -9.756 -6.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.205 -11.035 -5.429 1.00 0.00 H new ATOM 343 N HIS A 26 7.277 -9.144 -2.462 1.00 0.00 N ATOM 344 CA HIS A 26 8.592 -9.765 -2.301 1.00 0.00 C ATOM 345 C HIS A 26 9.470 -9.012 -1.286 1.00 0.00 C ATOM 346 O HIS A 26 10.262 -9.637 -0.582 1.00 0.00 O ATOM 347 CB HIS A 26 9.275 -9.861 -3.678 1.00 0.00 C ATOM 348 CG HIS A 26 10.385 -10.884 -3.752 1.00 0.00 C ATOM 349 ND1 HIS A 26 11.521 -10.934 -2.976 1.00 0.00 N ATOM 350 CD2 HIS A 26 10.450 -11.944 -4.618 1.00 0.00 C ATOM 351 CE1 HIS A 26 12.237 -12.004 -3.362 1.00 0.00 C ATOM 352 NE2 HIS A 26 11.628 -12.653 -4.367 1.00 0.00 N ATOM 0 H HIS A 26 7.116 -8.798 -3.408 1.00 0.00 H new ATOM 0 HA HIS A 26 8.456 -10.768 -1.895 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.522 -10.104 -4.428 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.680 -8.883 -3.939 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.774 -10.276 -2.239 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.714 -12.190 -5.369 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.177 -12.302 -2.922 1.00 0.00 H new ATOM 360 N LYS A 27 9.312 -7.681 -1.213 1.00 0.00 N ATOM 361 CA LYS A 27 10.105 -6.758 -0.408 1.00 0.00 C ATOM 362 C LYS A 27 11.600 -6.838 -0.752 1.00 0.00 C ATOM 363 O LYS A 27 12.450 -7.038 0.117 1.00 0.00 O ATOM 364 CB LYS A 27 9.745 -6.905 1.086 1.00 0.00 C ATOM 365 CG LYS A 27 10.146 -5.702 1.963 1.00 0.00 C ATOM 366 CD LYS A 27 9.510 -4.359 1.566 1.00 0.00 C ATOM 367 CE LYS A 27 7.980 -4.404 1.561 1.00 0.00 C ATOM 368 NZ LYS A 27 7.408 -3.106 1.168 1.00 0.00 N ATOM 0 H LYS A 27 8.587 -7.201 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 27 9.846 -5.730 -0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.670 -7.060 1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.229 -7.800 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.877 -5.921 2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.230 -5.595 1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.844 -3.586 2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.864 -4.074 0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.639 -5.177 0.873 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.619 -4.678 2.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.370 -3.168 1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.715 -2.374 1.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.734 -2.858 0.212 1.00 0.00 H new ATOM 382 N TRP A 28 11.899 -6.639 -2.044 1.00 0.00 N ATOM 383 CA TRP A 28 13.238 -6.382 -2.560 1.00 0.00 C ATOM 384 C TRP A 28 13.169 -5.459 -3.784 1.00 0.00 C ATOM 385 O TRP A 28 12.108 -5.287 -4.385 1.00 0.00 O ATOM 386 CB TRP A 28 13.984 -7.701 -2.842 1.00 0.00 C ATOM 387 CG TRP A 28 13.661 -8.528 -4.060 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.642 -8.372 -4.938 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.397 -9.693 -4.544 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.710 -9.327 -5.926 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.782 -10.170 -5.739 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.532 -10.396 -4.084 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.270 -11.280 -6.446 1.00 0.00 C ATOM 394 CZ3 TRP A 28 16.033 -11.509 -4.785 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.406 -11.950 -5.964 1.00 0.00 C ATOM 0 H TRP A 28 11.189 -6.654 -2.776 1.00 0.00 H new ATOM 0 HA TRP A 28 13.819 -5.860 -1.800 1.00 0.00 H new ATOM 0 HB2 TRP A 28 15.047 -7.463 -2.890 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.839 -8.342 -1.973 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.883 -7.606 -4.872 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.049 -9.401 -6.700 1.00 0.00 H new ATOM 0 HE3 TRP A 28 16.024 -10.074 -3.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.779 -11.614 -7.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.905 -12.028 -4.415 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.798 -12.803 -6.498 1.00 0.00 H new ATOM 406 N CYS A 29 14.307 -4.862 -4.154 1.00 0.00 N ATOM 407 CA CYS A 29 14.421 -4.030 -5.345 1.00 0.00 C ATOM 408 C CYS A 29 14.222 -4.882 -6.601 1.00 0.00 C ATOM 409 O CYS A 29 14.789 -5.966 -6.722 1.00 0.00 O ATOM 410 CB CYS A 29 15.780 -3.333 -5.366 1.00 0.00 C ATOM 411 SG CYS A 29 16.116 -2.283 -3.927 1.00 0.00 S ATOM 0 H CYS A 29 15.177 -4.946 -3.629 1.00 0.00 H new ATOM 0 HA CYS A 29 13.645 -3.265 -5.326 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.560 -4.091 -5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.846 -2.723 -6.267 1.00 0.00 H new ATOM 416 N LYS A 30 13.390 -4.382 -7.521 1.00 0.00 N ATOM 417 CA LYS A 30 13.145 -4.987 -8.825 1.00 0.00 C ATOM 418 C LYS A 30 12.912 -3.910 -9.884 1.00 0.00 C ATOM 419 O LYS A 30 12.599 -2.768 -9.559 1.00 0.00 O ATOM 420 CB LYS A 30 12.001 -6.008 -8.760 1.00 0.00 C ATOM 421 CG LYS A 30 10.664 -5.447 -8.251 1.00 0.00 C ATOM 422 CD LYS A 30 9.489 -6.423 -8.431 1.00 0.00 C ATOM 423 CE LYS A 30 9.681 -7.786 -7.749 1.00 0.00 C ATOM 424 NZ LYS A 30 10.424 -8.744 -8.585 1.00 0.00 N ATOM 0 H LYS A 30 12.858 -3.525 -7.371 1.00 0.00 H new ATOM 0 HA LYS A 30 14.035 -5.541 -9.122 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.848 -6.425 -9.755 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.304 -6.831 -8.112 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.761 -5.197 -7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.442 -4.520 -8.779 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.584 -5.959 -8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.327 -6.584 -9.497 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.212 -7.644 -6.808 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.705 -8.205 -7.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.100 -9.710 -8.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.257 -8.531 -9.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.441 -8.668 -8.380 1.00 0.00 H new ATOM 438 N VAL A 31 13.105 -4.285 -11.155 1.00 0.00 N ATOM 439 CA VAL A 31 13.227 -3.356 -12.275 1.00 0.00 C ATOM 440 C VAL A 31 11.953 -2.514 -12.431 1.00 0.00 C ATOM 441 O VAL A 31 10.866 -3.051 -12.650 1.00 0.00 O ATOM 442 CB VAL A 31 13.606 -4.096 -13.578 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.041 -3.079 -14.647 1.00 0.00 C ATOM 444 CG2 VAL A 31 14.761 -5.095 -13.381 1.00 0.00 C ATOM 0 H VAL A 31 13.182 -5.263 -11.434 1.00 0.00 H new ATOM 0 HA VAL A 31 14.042 -2.665 -12.058 1.00 0.00 H new ATOM 0 HB VAL A 31 12.719 -4.649 -13.889 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.307 -3.606 -15.563 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.221 -2.390 -14.849 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.904 -2.519 -14.287 1.00 0.00 H new ATOM 0 HG21 VAL A 31 14.984 -5.585 -14.329 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.646 -4.564 -13.030 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.472 -5.845 -12.644 1.00 0.00 H new ATOM 454 N LEU A 32 12.124 -1.189 -12.308 1.00 0.00 N ATOM 455 CA LEU A 32 11.097 -0.166 -12.483 1.00 0.00 C ATOM 456 C LEU A 32 10.406 -0.299 -13.841 1.00 0.00 C ATOM 457 O LEU A 32 9.178 -0.346 -13.913 1.00 0.00 O ATOM 458 CB LEU A 32 11.746 1.216 -12.272 1.00 0.00 C ATOM 459 CG LEU A 32 10.851 2.434 -12.580 1.00 0.00 C ATOM 460 CD1 LEU A 32 9.622 2.498 -11.659 1.00 0.00 C ATOM 461 CD2 LEU A 32 11.680 3.718 -12.428 1.00 0.00 C ATOM 0 H LEU A 32 13.031 -0.788 -12.071 1.00 0.00 H new ATOM 0 HA LEU A 32 10.308 -0.294 -11.742 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.078 1.286 -11.236 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.637 1.277 -12.897 1.00 0.00 H new ATOM 0 HG LEU A 32 10.486 2.334 -13.602 1.00 0.00 H new ATOM 0 HD11 LEU A 32 9.022 3.372 -11.913 1.00 0.00 H new ATOM 0 HD12 LEU A 32 9.023 1.596 -11.788 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.948 2.571 -10.622 1.00 0.00 H new ATOM 0 HD21 LEU A 32 11.053 4.583 -12.644 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.057 3.789 -11.408 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.519 3.694 -13.124 1.00 0.00 H new