USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=8 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 Set 1.1: A 23 SER OG : rot 60:sc= 0.0243 USER MOD Set 1.2: A 26 HIS : no HD1:sc= 0.153 X(o=0.34,f=-0.061) USER MOD Set 1.3: A 30 LYS NZ :NH3+ -136:sc= 0.163 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0434) USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= -0.0972 (180deg=-0.343) 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= 0.0178 K(o=0.018,f=-2.9) USER MOD Single : A 18 SER OG : rot 35:sc= 0.15 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.0167 K(o=-0.017,f=-1.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -135:sc= 0 (180deg=-1.42!) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.772 3.000 -2.223 1.00 0.00 N ATOM 19 CA CYS A 2 21.480 2.538 -2.712 1.00 0.00 C ATOM 20 C CYS A 2 21.443 1.009 -2.835 1.00 0.00 C ATOM 21 O CYS A 2 22.464 0.366 -3.092 1.00 0.00 O ATOM 22 CB CYS A 2 21.151 3.231 -4.042 1.00 0.00 C ATOM 23 SG CYS A 2 22.168 2.770 -5.471 1.00 0.00 S ATOM 0 HA CYS A 2 20.711 2.808 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.109 3.025 -4.285 1.00 0.00 H new ATOM 0 HB3 CYS A 2 21.237 4.308 -3.896 1.00 0.00 H new ATOM 28 N LYS A 3 20.248 0.441 -2.634 1.00 0.00 N ATOM 29 CA LYS A 3 20.000 -0.995 -2.666 1.00 0.00 C ATOM 30 C LYS A 3 19.831 -1.449 -4.119 1.00 0.00 C ATOM 31 O LYS A 3 18.891 -1.035 -4.798 1.00 0.00 O ATOM 32 CB LYS A 3 18.752 -1.313 -1.828 1.00 0.00 C ATOM 33 CG LYS A 3 18.930 -1.054 -0.323 1.00 0.00 C ATOM 34 CD LYS A 3 19.900 -2.018 0.369 1.00 0.00 C ATOM 35 CE LYS A 3 19.939 -1.774 1.881 1.00 0.00 C ATOM 36 NZ LYS A 3 20.512 -0.459 2.219 1.00 0.00 N ATOM 0 H LYS A 3 19.408 0.987 -2.440 1.00 0.00 H new ATOM 0 HA LYS A 3 20.844 -1.536 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.918 -0.714 -2.194 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.483 -2.359 -1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.286 -0.034 -0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.957 -1.123 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.598 -3.046 0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.899 -1.894 -0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.929 -1.842 2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.527 -2.558 2.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.597 -0.372 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.453 -0.369 1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.891 0.293 1.858 1.00 0.00 H new ATOM 50 N GLY A 4 20.753 -2.300 -4.591 1.00 0.00 N ATOM 51 CA GLY A 4 20.770 -2.814 -5.953 1.00 0.00 C ATOM 52 C GLY A 4 19.649 -3.822 -6.211 1.00 0.00 C ATOM 53 O GLY A 4 18.881 -4.168 -5.313 1.00 0.00 O ATOM 0 H GLY A 4 21.520 -2.653 -4.019 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.676 -1.984 -6.653 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.732 -3.288 -6.148 1.00 0.00 H new ATOM 57 N PHE A 5 19.565 -4.285 -7.464 1.00 0.00 N ATOM 58 CA PHE A 5 18.576 -5.215 -7.950 1.00 0.00 C ATOM 59 C PHE A 5 18.671 -6.552 -7.210 1.00 0.00 C ATOM 60 O PHE A 5 19.705 -7.221 -7.238 1.00 0.00 O ATOM 61 CB PHE A 5 18.814 -5.375 -9.453 1.00 0.00 C ATOM 62 CG PHE A 5 17.906 -6.399 -10.080 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.513 -6.245 -9.971 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.454 -7.540 -10.693 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.662 -7.247 -10.454 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.602 -8.534 -11.192 1.00 0.00 C ATOM 67 CZ PHE A 5 16.213 -8.383 -11.063 1.00 0.00 C ATOM 0 H PHE A 5 20.222 -3.999 -8.190 1.00 0.00 H new ATOM 0 HA PHE A 5 17.567 -4.843 -7.769 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.665 -4.414 -9.945 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.851 -5.662 -9.624 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.100 -5.357 -9.516 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.525 -7.649 -10.779 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.591 -7.145 -10.358 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.011 -9.410 -11.673 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.558 -9.155 -11.439 1.00 0.00 H new ATOM 77 N GLY A 6 17.568 -6.914 -6.545 1.00 0.00 N ATOM 78 CA GLY A 6 17.432 -8.121 -5.749 1.00 0.00 C ATOM 79 C GLY A 6 18.067 -7.970 -4.366 1.00 0.00 C ATOM 80 O GLY A 6 18.674 -8.923 -3.878 1.00 0.00 O ATOM 0 H GLY A 6 16.719 -6.348 -6.552 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.375 -8.365 -5.638 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.898 -8.955 -6.273 1.00 0.00 H new ATOM 84 N LYS A 7 17.910 -6.791 -3.741 1.00 0.00 N ATOM 85 CA LYS A 7 18.409 -6.489 -2.403 1.00 0.00 C ATOM 86 C LYS A 7 17.308 -5.814 -1.581 1.00 0.00 C ATOM 87 O LYS A 7 16.621 -4.915 -2.066 1.00 0.00 O ATOM 88 CB LYS A 7 19.673 -5.626 -2.507 1.00 0.00 C ATOM 89 CG LYS A 7 20.503 -5.668 -1.218 1.00 0.00 C ATOM 90 CD LYS A 7 21.770 -4.817 -1.381 1.00 0.00 C ATOM 91 CE LYS A 7 22.721 -4.950 -0.187 1.00 0.00 C ATOM 92 NZ LYS A 7 22.137 -4.428 1.060 1.00 0.00 N ATOM 0 H LYS A 7 17.419 -6.006 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 7 18.683 -7.409 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 7 20.282 -5.973 -3.342 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.392 -4.595 -2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 7 19.910 -5.296 -0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 7 20.774 -6.697 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 7 22.290 -5.115 -2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 7 21.489 -3.771 -1.503 1.00 0.00 H new ATOM 0 HE2 LYS A 7 22.983 -5.999 -0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.646 -4.416 -0.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 22.742 -4.691 1.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 22.068 -3.392 1.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 21.188 -4.832 1.195 1.00 0.00 H new ATOM 106 N SER A 8 17.147 -6.289 -0.339 1.00 0.00 N ATOM 107 CA SER A 8 16.052 -5.947 0.565 1.00 0.00 C ATOM 108 C SER A 8 16.029 -4.450 0.884 1.00 0.00 C ATOM 109 O SER A 8 17.031 -3.887 1.327 1.00 0.00 O ATOM 110 CB SER A 8 16.172 -6.770 1.852 1.00 0.00 C ATOM 111 OG SER A 8 16.026 -8.149 1.582 1.00 0.00 O ATOM 0 H SER A 8 17.805 -6.948 0.076 1.00 0.00 H new ATOM 0 HA SER A 8 15.112 -6.186 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.141 -6.587 2.317 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.411 -6.452 2.565 1.00 0.00 H new ATOM 0 HG SER A 8 16.108 -8.656 2.417 1.00 0.00 H new ATOM 117 N CYS A 9 14.871 -3.822 0.636 1.00 0.00 N ATOM 118 CA CYS A 9 14.658 -2.389 0.802 1.00 0.00 C ATOM 119 C CYS A 9 14.239 -2.007 2.227 1.00 0.00 C ATOM 120 O CYS A 9 13.809 -2.839 3.027 1.00 0.00 O ATOM 121 CB CYS A 9 13.582 -1.913 -0.180 1.00 0.00 C ATOM 122 SG CYS A 9 11.890 -2.453 0.209 1.00 0.00 S ATOM 0 H CYS A 9 14.040 -4.314 0.307 1.00 0.00 H new ATOM 0 HA CYS A 9 15.612 -1.902 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.600 -0.824 -0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.840 -2.268 -1.178 1.00 0.00 H new ATOM 127 N VAL A 10 14.303 -0.695 2.473 1.00 0.00 N ATOM 128 CA VAL A 10 13.537 0.013 3.490 1.00 0.00 C ATOM 129 C VAL A 10 12.096 0.155 2.967 1.00 0.00 C ATOM 130 O VAL A 10 11.930 0.497 1.794 1.00 0.00 O ATOM 131 CB VAL A 10 14.183 1.400 3.718 1.00 0.00 C ATOM 132 CG1 VAL A 10 13.266 2.409 4.430 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.475 1.244 4.536 1.00 0.00 C ATOM 0 H VAL A 10 14.917 -0.076 1.944 1.00 0.00 H new ATOM 0 HA VAL A 10 13.529 -0.523 4.439 1.00 0.00 H new ATOM 0 HB VAL A 10 14.386 1.801 2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.792 3.356 4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.367 2.568 3.834 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.988 2.020 5.409 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.926 2.224 4.694 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.243 0.792 5.500 1.00 0.00 H new ATOM 0 HG23 VAL A 10 16.173 0.606 3.995 1.00 0.00 H new ATOM 143 N PRO A 11 11.060 -0.058 3.805 1.00 0.00 N ATOM 144 CA PRO A 11 9.672 0.191 3.437 1.00 0.00 C ATOM 145 C PRO A 11 9.432 1.700 3.282 1.00 0.00 C ATOM 146 O PRO A 11 9.277 2.436 4.257 1.00 0.00 O ATOM 147 CB PRO A 11 8.826 -0.459 4.535 1.00 0.00 C ATOM 148 CG PRO A 11 9.734 -0.419 5.764 1.00 0.00 C ATOM 149 CD PRO A 11 11.142 -0.532 5.180 1.00 0.00 C ATOM 0 HA PRO A 11 9.402 -0.239 2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.899 0.089 4.704 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.549 -1.481 4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.607 0.507 6.326 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.518 -1.239 6.448 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.849 0.066 5.755 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.494 -1.563 5.214 1.00 0.00 H new ATOM 157 N GLY A 12 9.451 2.136 2.019 1.00 0.00 N ATOM 158 CA GLY A 12 9.463 3.514 1.569 1.00 0.00 C ATOM 159 C GLY A 12 9.852 3.547 0.086 1.00 0.00 C ATOM 160 O GLY A 12 9.459 4.472 -0.624 1.00 0.00 O ATOM 0 H GLY A 12 9.459 1.482 1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.481 3.966 1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.171 4.097 2.158 1.00 0.00 H new ATOM 164 N LYS A 13 10.622 2.533 -0.361 1.00 0.00 N ATOM 165 CA LYS A 13 11.190 2.352 -1.695 1.00 0.00 C ATOM 166 C LYS A 13 12.263 3.405 -2.002 1.00 0.00 C ATOM 167 O LYS A 13 12.753 3.484 -3.129 1.00 0.00 O ATOM 168 CB LYS A 13 10.105 2.277 -2.794 1.00 0.00 C ATOM 169 CG LYS A 13 8.825 1.522 -2.393 1.00 0.00 C ATOM 170 CD LYS A 13 7.945 1.227 -3.611 1.00 0.00 C ATOM 171 CE LYS A 13 6.667 0.511 -3.173 1.00 0.00 C ATOM 172 NZ LYS A 13 5.818 0.174 -4.326 1.00 0.00 N ATOM 0 H LYS A 13 10.877 1.764 0.258 1.00 0.00 H new ATOM 0 HA LYS A 13 11.688 1.382 -1.698 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.834 3.292 -3.086 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.533 1.796 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.092 0.587 -1.900 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.263 2.114 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.694 2.157 -4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.492 0.609 -4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.925 -0.399 -2.631 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.111 1.146 -2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.959 -0.311 -3.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.552 1.045 -4.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.341 -0.451 -4.971 1.00 0.00 H new ATOM 186 N ASN A 14 12.617 4.201 -0.983 1.00 0.00 N ATOM 187 CA ASN A 14 13.519 5.330 -1.065 1.00 0.00 C ATOM 188 C ASN A 14 14.962 4.889 -1.332 1.00 0.00 C ATOM 189 O ASN A 14 15.697 5.596 -2.022 1.00 0.00 O ATOM 190 CB ASN A 14 13.410 6.189 0.207 1.00 0.00 C ATOM 191 CG ASN A 14 13.805 5.445 1.489 1.00 0.00 C ATOM 192 OD1 ASN A 14 13.060 4.596 1.975 1.00 0.00 O ATOM 193 ND2 ASN A 14 14.975 5.772 2.046 1.00 0.00 N ATOM 0 H ASN A 14 12.258 4.058 -0.039 1.00 0.00 H new ATOM 0 HA ASN A 14 13.222 5.942 -1.917 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.045 7.068 0.097 1.00 0.00 H new ATOM 0 HB3 ASN A 14 12.385 6.547 0.306 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.277 5.312 2.905 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.566 6.482 1.613 1.00 0.00 H new ATOM 200 N GLU A 15 15.360 3.737 -0.768 1.00 0.00 N ATOM 201 CA GLU A 15 16.720 3.219 -0.845 1.00 0.00 C ATOM 202 C GLU A 15 17.088 2.707 -2.238 1.00 0.00 C ATOM 203 O GLU A 15 18.230 2.908 -2.641 1.00 0.00 O ATOM 204 CB GLU A 15 16.922 2.097 0.180 1.00 0.00 C ATOM 205 CG GLU A 15 17.057 2.604 1.620 1.00 0.00 C ATOM 206 CD GLU A 15 18.299 3.476 1.818 1.00 0.00 C ATOM 207 OE1 GLU A 15 18.118 4.703 1.979 1.00 0.00 O ATOM 208 OE2 GLU A 15 19.410 2.900 1.802 1.00 0.00 O ATOM 0 H GLU A 15 14.729 3.135 -0.239 1.00 0.00 H new ATOM 0 HA GLU A 15 17.381 4.057 -0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.080 1.407 0.123 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.816 1.531 -0.083 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.168 3.177 1.885 1.00 0.00 H new ATOM 0 HG3 GLU A 15 17.102 1.753 2.299 1.00 0.00 H new ATOM 215 N CYS A 16 16.167 2.029 -2.945 1.00 0.00 N ATOM 216 CA CYS A 16 16.447 1.352 -4.208 1.00 0.00 C ATOM 217 C CYS A 16 17.069 2.301 -5.245 1.00 0.00 C ATOM 218 O CYS A 16 16.621 3.440 -5.390 1.00 0.00 O ATOM 219 CB CYS A 16 15.168 0.711 -4.757 1.00 0.00 C ATOM 220 SG CYS A 16 14.384 -0.548 -3.714 1.00 0.00 S ATOM 0 H CYS A 16 15.196 1.939 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 16 17.180 0.570 -4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.441 1.502 -4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.399 0.259 -5.722 1.00 0.00 H new ATOM 225 N CYS A 17 18.113 1.818 -5.941 1.00 0.00 N ATOM 226 CA CYS A 17 18.902 2.566 -6.923 1.00 0.00 C ATOM 227 C CYS A 17 18.066 3.044 -8.122 1.00 0.00 C ATOM 228 O CYS A 17 16.899 2.683 -8.275 1.00 0.00 O ATOM 229 CB CYS A 17 20.074 1.704 -7.427 1.00 0.00 C ATOM 230 SG CYS A 17 21.259 1.093 -6.197 1.00 0.00 S ATOM 0 H CYS A 17 18.439 0.858 -5.827 1.00 0.00 H new ATOM 0 HA CYS A 17 19.277 3.453 -6.413 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.657 0.842 -7.948 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.626 2.286 -8.165 1.00 0.00 H new ATOM 235 N SER A 18 18.694 3.864 -8.977 1.00 0.00 N ATOM 236 CA SER A 18 18.103 4.416 -10.191 1.00 0.00 C ATOM 237 C SER A 18 17.683 3.308 -11.168 1.00 0.00 C ATOM 238 O SER A 18 18.520 2.575 -11.698 1.00 0.00 O ATOM 239 CB SER A 18 19.068 5.424 -10.834 1.00 0.00 C ATOM 240 OG SER A 18 20.326 4.854 -11.140 1.00 0.00 O ATOM 0 H SER A 18 19.657 4.167 -8.832 1.00 0.00 H new ATOM 0 HA SER A 18 17.191 4.949 -9.924 1.00 0.00 H new ATOM 0 HB2 SER A 18 18.621 5.819 -11.746 1.00 0.00 H new ATOM 0 HB3 SER A 18 19.210 6.267 -10.158 1.00 0.00 H new ATOM 0 HG SER A 18 20.205 3.920 -11.410 1.00 0.00 H new ATOM 246 N GLY A 19 16.365 3.199 -11.378 1.00 0.00 N ATOM 247 CA GLY A 19 15.719 2.246 -12.273 1.00 0.00 C ATOM 248 C GLY A 19 15.114 1.053 -11.527 1.00 0.00 C ATOM 249 O GLY A 19 14.872 0.021 -12.151 1.00 0.00 O ATOM 0 H GLY A 19 15.694 3.803 -10.904 1.00 0.00 H new ATOM 0 HA2 GLY A 19 14.935 2.754 -12.834 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.447 1.884 -12.999 1.00 0.00 H new ATOM 253 N LEU A 20 14.868 1.202 -10.215 1.00 0.00 N ATOM 254 CA LEU A 20 14.343 0.174 -9.323 1.00 0.00 C ATOM 255 C LEU A 20 13.231 0.756 -8.441 1.00 0.00 C ATOM 256 O LEU A 20 13.151 1.965 -8.214 1.00 0.00 O ATOM 257 CB LEU A 20 15.453 -0.387 -8.417 1.00 0.00 C ATOM 258 CG LEU A 20 16.683 -0.989 -9.119 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.754 -1.319 -8.075 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.353 -2.263 -9.904 1.00 0.00 C ATOM 0 H LEU A 20 15.040 2.084 -9.733 1.00 0.00 H new ATOM 0 HA LEU A 20 13.944 -0.631 -9.941 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.794 0.414 -7.762 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.015 -1.155 -7.780 1.00 0.00 H new ATOM 0 HG LEU A 20 17.041 -0.244 -9.830 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.626 -1.746 -8.571 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.044 -0.408 -7.551 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.355 -2.038 -7.360 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.258 -2.643 -10.378 1.00 0.00 H new ATOM 0 HD22 LEU A 20 15.956 -3.017 -9.224 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.610 -2.037 -10.669 1.00 0.00 H new ATOM 272 N THR A 21 12.390 -0.149 -7.933 1.00 0.00 N ATOM 273 CA THR A 21 11.278 0.118 -7.026 1.00 0.00 C ATOM 274 C THR A 21 11.002 -1.151 -6.209 1.00 0.00 C ATOM 275 O THR A 21 10.992 -2.251 -6.765 1.00 0.00 O ATOM 276 CB THR A 21 10.046 0.589 -7.828 1.00 0.00 C ATOM 277 OG1 THR A 21 9.030 0.998 -6.937 1.00 0.00 O ATOM 278 CG2 THR A 21 9.467 -0.459 -8.792 1.00 0.00 C ATOM 0 H THR A 21 12.474 -1.140 -8.158 1.00 0.00 H new ATOM 0 HA THR A 21 11.524 0.922 -6.332 1.00 0.00 H new ATOM 0 HB THR A 21 10.399 1.414 -8.447 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.249 1.298 -7.447 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.605 -0.039 -9.311 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.227 -0.742 -9.520 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.158 -1.340 -8.229 1.00 0.00 H new ATOM 286 N CYS A 22 10.800 -1.009 -4.890 1.00 0.00 N ATOM 287 CA CYS A 22 10.626 -2.158 -4.014 1.00 0.00 C ATOM 288 C CYS A 22 9.261 -2.826 -4.215 1.00 0.00 C ATOM 289 O CYS A 22 8.222 -2.169 -4.174 1.00 0.00 O ATOM 290 CB CYS A 22 10.856 -1.782 -2.553 1.00 0.00 C ATOM 291 SG CYS A 22 11.213 -3.231 -1.534 1.00 0.00 S ATOM 0 H CYS A 22 10.755 -0.107 -4.415 1.00 0.00 H new ATOM 0 HA CYS A 22 11.384 -2.892 -4.288 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.685 -1.077 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.973 -1.274 -2.165 1.00 0.00 H new ATOM 296 N SER A 23 9.297 -4.147 -4.429 1.00 0.00 N ATOM 297 CA SER A 23 8.154 -5.023 -4.634 1.00 0.00 C ATOM 298 C SER A 23 7.209 -5.028 -3.429 1.00 0.00 C ATOM 299 O SER A 23 7.654 -5.034 -2.281 1.00 0.00 O ATOM 300 CB SER A 23 8.686 -6.437 -4.883 1.00 0.00 C ATOM 301 OG SER A 23 7.654 -7.297 -5.311 1.00 0.00 O ATOM 0 H SER A 23 10.180 -4.656 -4.464 1.00 0.00 H new ATOM 0 HA SER A 23 7.579 -4.661 -5.486 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.474 -6.406 -5.636 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.134 -6.827 -3.969 1.00 0.00 H new ATOM 0 HG SER A 23 7.267 -6.955 -6.144 1.00 0.00 H new ATOM 307 N ASN A 24 5.900 -5.070 -3.708 1.00 0.00 N ATOM 308 CA ASN A 24 4.867 -5.355 -2.717 1.00 0.00 C ATOM 309 C ASN A 24 4.922 -6.822 -2.253 1.00 0.00 C ATOM 310 O ASN A 24 4.681 -7.094 -1.078 1.00 0.00 O ATOM 311 CB ASN A 24 3.481 -4.983 -3.273 1.00 0.00 C ATOM 312 CG ASN A 24 3.020 -5.859 -4.444 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.581 -5.797 -5.537 1.00 0.00 O ATOM 314 ND2 ASN A 24 1.984 -6.673 -4.221 1.00 0.00 N ATOM 0 H ASN A 24 5.529 -4.904 -4.643 1.00 0.00 H new ATOM 0 HA ASN A 24 5.054 -4.740 -1.837 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.748 -5.054 -2.469 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.499 -3.942 -3.597 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.634 -7.270 -4.970 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.544 -6.698 -3.301 1.00 0.00 H new ATOM 321 N LYS A 25 5.222 -7.751 -3.176 1.00 0.00 N ATOM 322 CA LYS A 25 5.279 -9.189 -2.936 1.00 0.00 C ATOM 323 C LYS A 25 6.571 -9.554 -2.193 1.00 0.00 C ATOM 324 O LYS A 25 6.523 -9.911 -1.016 1.00 0.00 O ATOM 325 CB LYS A 25 5.176 -9.957 -4.270 1.00 0.00 C ATOM 326 CG LYS A 25 3.769 -9.924 -4.888 1.00 0.00 C ATOM 327 CD LYS A 25 3.742 -10.716 -6.201 1.00 0.00 C ATOM 328 CE LYS A 25 2.342 -10.667 -6.816 1.00 0.00 C ATOM 329 NZ LYS A 25 2.287 -11.407 -8.087 1.00 0.00 N ATOM 0 H LYS A 25 5.438 -7.505 -4.142 1.00 0.00 H new ATOM 0 HA LYS A 25 4.434 -9.476 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.886 -9.533 -4.980 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.469 -10.994 -4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.047 -10.345 -4.188 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.470 -8.892 -5.072 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.469 -10.302 -6.899 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.031 -11.751 -6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.621 -11.089 -6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.053 -9.630 -6.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.325 -11.354 -8.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.958 -10.988 -8.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.539 -12.402 -7.920 1.00 0.00 H new ATOM 343 N HIS A 26 7.709 -9.489 -2.900 1.00 0.00 N ATOM 344 CA HIS A 26 9.018 -9.960 -2.455 1.00 0.00 C ATOM 345 C HIS A 26 9.641 -9.096 -1.349 1.00 0.00 C ATOM 346 O HIS A 26 10.500 -9.589 -0.618 1.00 0.00 O ATOM 347 CB HIS A 26 9.964 -9.999 -3.663 1.00 0.00 C ATOM 348 CG HIS A 26 9.475 -10.857 -4.803 1.00 0.00 C ATOM 349 ND1 HIS A 26 8.714 -10.435 -5.869 1.00 0.00 N ATOM 350 CD2 HIS A 26 9.700 -12.196 -4.974 1.00 0.00 C ATOM 351 CE1 HIS A 26 8.488 -11.500 -6.656 1.00 0.00 C ATOM 352 NE2 HIS A 26 9.070 -12.602 -6.155 1.00 0.00 N ATOM 0 H HIS A 26 7.737 -9.088 -3.838 1.00 0.00 H new ATOM 0 HA HIS A 26 8.873 -10.952 -2.027 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.114 -8.982 -4.026 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.937 -10.367 -3.337 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.267 -12.831 -4.310 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.914 -11.474 -7.571 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.056 -13.541 -6.553 1.00 0.00 H new ATOM 360 N LYS A 27 9.238 -7.817 -1.255 1.00 0.00 N ATOM 361 CA LYS A 27 9.879 -6.772 -0.461 1.00 0.00 C ATOM 362 C LYS A 27 11.395 -6.715 -0.716 1.00 0.00 C ATOM 363 O LYS A 27 12.207 -6.792 0.207 1.00 0.00 O ATOM 364 CB LYS A 27 9.457 -6.891 1.015 1.00 0.00 C ATOM 365 CG LYS A 27 9.684 -5.576 1.776 1.00 0.00 C ATOM 366 CD LYS A 27 9.251 -5.711 3.243 1.00 0.00 C ATOM 367 CE LYS A 27 9.413 -4.391 4.003 1.00 0.00 C ATOM 368 NZ LYS A 27 10.826 -3.997 4.135 1.00 0.00 N ATOM 0 H LYS A 27 8.418 -7.475 -1.756 1.00 0.00 H new ATOM 0 HA LYS A 27 9.526 -5.793 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.404 -7.168 1.072 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.023 -7.691 1.493 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.737 -5.300 1.727 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.122 -4.773 1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.210 -6.032 3.288 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.844 -6.486 3.728 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.865 -3.605 3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.970 -4.487 4.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.009 -3.684 5.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.435 -4.810 3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.032 -3.219 3.477 1.00 0.00 H new ATOM 382 N TRP A 28 11.756 -6.558 -1.998 1.00 0.00 N ATOM 383 CA TRP A 28 13.106 -6.242 -2.447 1.00 0.00 C ATOM 384 C TRP A 28 13.063 -5.353 -3.695 1.00 0.00 C ATOM 385 O TRP A 28 12.042 -5.269 -4.375 1.00 0.00 O ATOM 386 CB TRP A 28 13.933 -7.525 -2.647 1.00 0.00 C ATOM 387 CG TRP A 28 13.680 -8.433 -3.822 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.712 -8.344 -4.765 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.453 -9.617 -4.190 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.843 -9.358 -5.686 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.905 -10.180 -5.380 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.578 -10.262 -3.634 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.446 -11.323 -5.988 1.00 0.00 C ATOM 394 CZ3 TRP A 28 16.131 -11.408 -4.235 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.568 -11.939 -5.409 1.00 0.00 C ATOM 0 H TRP A 28 11.093 -6.651 -2.767 1.00 0.00 H new ATOM 0 HA TRP A 28 13.615 -5.669 -1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.980 -7.226 -2.693 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.813 -8.127 -1.746 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.945 -7.584 -4.791 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.232 -9.485 -6.493 1.00 0.00 H new ATOM 0 HE3 TRP A 28 16.022 -9.869 -2.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 14.006 -11.724 -6.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.994 -11.883 -3.792 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.997 -12.819 -5.865 1.00 0.00 H new ATOM 406 N CYS A 29 14.178 -4.678 -3.990 1.00 0.00 N ATOM 407 CA CYS A 29 14.305 -3.805 -5.149 1.00 0.00 C ATOM 408 C CYS A 29 14.221 -4.630 -6.438 1.00 0.00 C ATOM 409 O CYS A 29 14.953 -5.603 -6.602 1.00 0.00 O ATOM 410 CB CYS A 29 15.617 -3.028 -5.055 1.00 0.00 C ATOM 411 SG CYS A 29 15.793 -2.016 -3.559 1.00 0.00 S ATOM 0 H CYS A 29 15.024 -4.726 -3.422 1.00 0.00 H new ATOM 0 HA CYS A 29 13.486 -3.086 -5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.446 -3.734 -5.099 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.703 -2.380 -5.928 1.00 0.00 H new ATOM 416 N LYS A 30 13.302 -4.245 -7.333 1.00 0.00 N ATOM 417 CA LYS A 30 13.095 -4.870 -8.637 1.00 0.00 C ATOM 418 C LYS A 30 12.892 -3.808 -9.718 1.00 0.00 C ATOM 419 O LYS A 30 12.470 -2.691 -9.428 1.00 0.00 O ATOM 420 CB LYS A 30 11.940 -5.884 -8.608 1.00 0.00 C ATOM 421 CG LYS A 30 10.601 -5.302 -8.126 1.00 0.00 C ATOM 422 CD LYS A 30 9.393 -6.178 -8.487 1.00 0.00 C ATOM 423 CE LYS A 30 9.570 -7.658 -8.128 1.00 0.00 C ATOM 424 NZ LYS A 30 8.360 -8.430 -8.452 1.00 0.00 N ATOM 0 H LYS A 30 12.666 -3.467 -7.160 1.00 0.00 H new ATOM 0 HA LYS A 30 13.996 -5.431 -8.885 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.806 -6.293 -9.609 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.217 -6.714 -7.959 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.637 -5.173 -7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.466 -4.312 -8.561 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.511 -5.793 -7.975 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.202 -6.094 -9.557 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.422 -8.067 -8.670 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.792 -7.754 -7.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.141 -9.077 -7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.562 -7.779 -8.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.521 -8.980 -9.320 1.00 0.00 H new ATOM 438 N VAL A 31 13.212 -4.173 -10.967 1.00 0.00 N ATOM 439 CA VAL A 31 13.274 -3.257 -12.102 1.00 0.00 C ATOM 440 C VAL A 31 11.906 -2.607 -12.350 1.00 0.00 C ATOM 441 O VAL A 31 10.930 -3.290 -12.664 1.00 0.00 O ATOM 442 CB VAL A 31 13.830 -3.959 -13.362 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.200 -2.910 -14.422 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.088 -4.799 -13.081 1.00 0.00 C ATOM 0 H VAL A 31 13.439 -5.136 -11.216 1.00 0.00 H new ATOM 0 HA VAL A 31 13.973 -2.456 -11.860 1.00 0.00 H new ATOM 0 HB VAL A 31 13.041 -4.626 -13.710 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.591 -3.410 -15.308 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.313 -2.336 -14.691 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.958 -2.238 -14.020 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.428 -5.265 -14.006 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.875 -4.155 -12.688 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.853 -5.572 -12.350 1.00 0.00 H new ATOM 454 N LEU A 32 11.873 -1.275 -12.197 1.00 0.00 N ATOM 455 CA LEU A 32 10.728 -0.407 -12.456 1.00 0.00 C ATOM 456 C LEU A 32 10.216 -0.570 -13.891 1.00 0.00 C ATOM 457 O LEU A 32 9.011 -0.694 -14.110 1.00 0.00 O ATOM 458 CB LEU A 32 11.139 1.042 -12.126 1.00 0.00 C ATOM 459 CG LEU A 32 10.123 2.134 -12.519 1.00 0.00 C ATOM 460 CD1 LEU A 32 8.790 1.988 -11.768 1.00 0.00 C ATOM 461 CD2 LEU A 32 10.724 3.517 -12.228 1.00 0.00 C ATOM 0 H LEU A 32 12.688 -0.754 -11.873 1.00 0.00 H new ATOM 0 HA LEU A 32 9.889 -0.686 -11.818 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.323 1.112 -11.054 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.084 1.255 -12.626 1.00 0.00 H new ATOM 0 HG LEU A 32 9.915 2.023 -13.583 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.108 2.780 -12.079 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.348 1.018 -11.996 1.00 0.00 H new ATOM 0 HD13 LEU A 32 8.967 2.062 -10.695 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.008 4.291 -12.505 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.953 3.598 -11.165 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.639 3.645 -12.807 1.00 0.00 H new