USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -38:sc= 0.0383 USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0411 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 21.961 27.113 31.179 1.00 0.00 N ATOM 44 CA ASN A 4 23.315 27.648 31.006 1.00 0.00 C ATOM 45 C ASN A 4 23.564 28.057 29.545 1.00 0.00 C ATOM 46 O ASN A 4 24.440 27.529 28.859 1.00 0.00 O ATOM 47 CB ASN A 4 24.381 26.684 31.530 1.00 0.00 C ATOM 48 CG ASN A 4 24.384 26.567 33.039 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.982 25.564 33.615 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.846 27.593 33.707 1.00 0.00 N ATOM 0 HA ASN A 4 23.395 28.550 31.612 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.216 25.698 31.095 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.362 27.020 31.195 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.876 27.566 34.726 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.176 28.419 33.208 1.00 0.00 H new ATOM 57 N LEU A 5 22.771 29.009 29.063 1.00 0.00 N ATOM 58 CA LEU A 5 22.820 29.518 27.691 1.00 0.00 C ATOM 59 C LEU A 5 24.208 30.086 27.355 1.00 0.00 C ATOM 60 O LEU A 5 24.749 29.772 26.298 1.00 0.00 O ATOM 61 CB LEU A 5 21.693 30.552 27.522 1.00 0.00 C ATOM 62 CG LEU A 5 21.668 31.294 26.172 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.519 30.349 24.976 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.484 32.261 26.166 1.00 0.00 C ATOM 0 H LEU A 5 22.055 29.463 29.630 1.00 0.00 H new ATOM 0 HA LEU A 5 22.660 28.707 26.980 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.737 30.046 27.656 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.778 31.289 28.320 1.00 0.00 H new ATOM 0 HG LEU A 5 22.621 31.813 26.070 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.508 30.929 24.053 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.357 29.652 24.956 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.586 29.792 25.066 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.454 32.794 25.215 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.557 31.702 26.298 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.595 32.977 26.980 1.00 0.00 H new ATOM 76 N ARG A 6 24.828 30.839 28.274 1.00 0.00 N ATOM 77 CA ARG A 6 26.193 31.359 28.135 1.00 0.00 C ATOM 78 C ARG A 6 27.236 30.242 28.043 1.00 0.00 C ATOM 79 O ARG A 6 28.090 30.296 27.161 1.00 0.00 O ATOM 80 CB ARG A 6 26.487 32.295 29.318 1.00 0.00 C ATOM 81 CG ARG A 6 25.756 33.649 29.256 1.00 0.00 C ATOM 82 CD ARG A 6 26.218 34.539 28.097 1.00 0.00 C ATOM 83 NE ARG A 6 27.670 34.776 28.150 1.00 0.00 N ATOM 84 CZ ARG A 6 28.356 35.668 27.466 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.817 36.413 26.546 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 29.623 35.817 27.702 1.00 0.00 N ATOM 0 H ARG A 6 24.385 31.108 29.152 1.00 0.00 H new ATOM 0 HA ARG A 6 26.260 31.912 27.198 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.211 31.789 30.243 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.561 32.477 29.363 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.685 33.471 29.163 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.910 34.180 30.195 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.959 34.068 27.149 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.690 35.492 28.135 1.00 0.00 H new ATOM 0 HE ARG A 6 28.203 34.184 28.787 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.825 36.319 26.330 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.387 37.092 26.041 1.00 0.00 H new ATOM 0 HH21 ARG A 6 30.080 35.246 28.413 1.00 0.00 H new ATOM 0 HH22 ARG A 6 30.162 36.506 27.177 1.00 0.00 H new ATOM 100 N ARG A 7 27.156 29.198 28.880 1.00 0.00 N ATOM 101 CA ARG A 7 28.110 28.075 28.829 1.00 0.00 C ATOM 102 C ARG A 7 27.962 27.275 27.537 1.00 0.00 C ATOM 103 O ARG A 7 28.962 26.922 26.914 1.00 0.00 O ATOM 104 CB ARG A 7 27.908 27.185 30.058 1.00 0.00 C ATOM 105 CG ARG A 7 29.095 26.241 30.280 1.00 0.00 C ATOM 106 CD ARG A 7 28.858 25.399 31.540 1.00 0.00 C ATOM 107 NE ARG A 7 27.809 24.383 31.335 1.00 0.00 N ATOM 108 CZ ARG A 7 27.250 23.626 32.256 1.00 0.00 C ATOM 109 NH1 ARG A 7 27.325 23.893 33.525 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 26.589 22.564 31.904 1.00 0.00 N ATOM 0 H ARG A 7 26.441 29.106 29.602 1.00 0.00 H new ATOM 0 HA ARG A 7 29.125 28.473 28.839 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.771 27.810 30.940 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.996 26.600 29.937 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.221 25.590 29.415 1.00 0.00 H new ATOM 0 HG3 ARG A 7 30.015 26.816 30.383 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.787 24.908 31.828 1.00 0.00 H new ATOM 0 HD3 ARG A 7 28.574 26.052 32.365 1.00 0.00 H new ATOM 0 HE ARG A 7 27.482 24.253 30.378 1.00 0.00 H new ATOM 0 HH11 ARG A 7 27.833 24.718 33.843 1.00 0.00 H new ATOM 0 HH12 ARG A 7 26.876 23.277 34.203 1.00 0.00 H new ATOM 0 HH21 ARG A 7 26.505 22.319 30.917 1.00 0.00 H new ATOM 0 HH22 ARG A 7 26.155 21.975 32.614 1.00 0.00 H new ATOM 124 N CYS A 8 26.715 27.049 27.123 1.00 0.00 N ATOM 125 CA CYS A 8 26.372 26.400 25.863 1.00 0.00 C ATOM 126 C CYS A 8 26.956 27.174 24.671 1.00 0.00 C ATOM 127 O CYS A 8 27.698 26.602 23.874 1.00 0.00 O ATOM 128 CB CYS A 8 24.846 26.289 25.771 1.00 0.00 C ATOM 129 SG CYS A 8 24.206 25.638 24.205 1.00 0.00 S ATOM 0 H CYS A 8 25.898 27.320 27.670 1.00 0.00 H new ATOM 0 HA CYS A 8 26.806 25.401 25.831 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.496 25.649 26.581 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.416 27.277 25.937 1.00 0.00 H new ATOM 134 N GLU A 9 26.689 28.482 24.594 1.00 0.00 N ATOM 135 CA GLU A 9 27.218 29.372 23.558 1.00 0.00 C ATOM 136 C GLU A 9 28.745 29.354 23.505 1.00 0.00 C ATOM 137 O GLU A 9 29.297 29.059 22.451 1.00 0.00 O ATOM 138 CB GLU A 9 26.732 30.812 23.792 1.00 0.00 C ATOM 139 CG GLU A 9 25.287 31.051 23.334 1.00 0.00 C ATOM 140 CD GLU A 9 25.250 32.024 22.155 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.682 31.679 21.030 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.845 33.196 22.354 1.00 0.00 O1- ATOM 0 H GLU A 9 26.087 28.960 25.264 1.00 0.00 H new ATOM 0 HA GLU A 9 26.845 29.005 22.602 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.812 31.046 24.854 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.391 31.500 23.263 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.830 30.104 23.046 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.699 31.450 24.161 1.00 0.00 H new ATOM 149 N LEU A 10 29.449 29.624 24.610 1.00 0.00 N ATOM 150 CA LEU A 10 30.916 29.720 24.588 1.00 0.00 C ATOM 151 C LEU A 10 31.584 28.372 24.248 1.00 0.00 C ATOM 152 O LEU A 10 32.539 28.354 23.463 1.00 0.00 O ATOM 153 CB LEU A 10 31.429 30.319 25.916 1.00 0.00 C ATOM 154 CG LEU A 10 31.511 31.862 25.976 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.511 32.420 24.959 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.180 32.584 25.759 1.00 0.00 C ATOM 0 H LEU A 10 29.031 29.779 25.527 1.00 0.00 H new ATOM 0 HA LEU A 10 31.202 30.398 23.784 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.778 29.978 26.721 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.421 29.914 26.115 1.00 0.00 H new ATOM 0 HG LEU A 10 31.838 32.057 26.997 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.538 33.507 25.034 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.503 32.017 25.165 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.205 32.133 23.953 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.336 33.661 25.819 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.784 32.329 24.776 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.470 32.277 26.527 1.00 0.00 H new ATOM 168 N SER A 11 31.043 27.248 24.740 1.00 0.00 N ATOM 169 CA SER A 11 31.491 25.896 24.362 1.00 0.00 C ATOM 170 C SER A 11 31.280 25.559 22.876 1.00 0.00 C ATOM 171 O SER A 11 32.049 24.782 22.300 1.00 0.00 O ATOM 172 CB SER A 11 30.784 24.868 25.255 1.00 0.00 C ATOM 173 OG SER A 11 31.169 23.538 24.944 1.00 0.00 O ATOM 0 H SER A 11 30.278 27.249 25.415 1.00 0.00 H new ATOM 0 HA SER A 11 32.570 25.862 24.514 1.00 0.00 H new ATOM 0 HB2 SER A 11 31.014 25.077 26.300 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.705 24.969 25.140 1.00 0.00 H new ATOM 0 HG SER A 11 30.698 22.914 25.535 1.00 0.00 H new ATOM 179 N CYS A 12 30.279 26.153 22.223 1.00 0.00 N ATOM 180 CA CYS A 12 30.041 25.985 20.786 1.00 0.00 C ATOM 181 C CYS A 12 30.813 27.011 19.937 1.00 0.00 C ATOM 182 O CYS A 12 31.306 26.674 18.861 1.00 0.00 O ATOM 183 CB CYS A 12 28.532 26.049 20.534 1.00 0.00 C ATOM 184 SG CYS A 12 27.592 24.764 21.405 1.00 0.00 S ATOM 0 H CYS A 12 29.605 26.769 22.679 1.00 0.00 H new ATOM 0 HA CYS A 12 30.421 25.012 20.474 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.163 27.028 20.840 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.347 25.959 19.464 1.00 0.00 H new ATOM 189 N ARG A 13 31.009 28.242 20.420 1.00 0.00 N ATOM 190 CA ARG A 13 31.692 29.331 19.710 1.00 0.00 C ATOM 191 C ARG A 13 33.181 29.070 19.525 1.00 0.00 C ATOM 192 O ARG A 13 33.722 29.378 18.466 1.00 0.00 O ATOM 193 CB ARG A 13 31.453 30.621 20.492 1.00 0.00 C ATOM 194 CG ARG A 13 30.069 31.182 20.169 1.00 0.00 C ATOM 195 CD ARG A 13 29.721 32.331 21.108 1.00 0.00 C ATOM 196 NE ARG A 13 28.368 32.810 20.808 1.00 0.00 N ATOM 197 CZ ARG A 13 28.021 33.945 20.246 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.863 34.868 19.875 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.761 34.151 20.047 1.00 0.00 N ATOM 0 H ARG A 13 30.686 28.518 21.347 1.00 0.00 H new ATOM 0 HA ARG A 13 31.282 29.410 18.703 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.535 30.428 21.562 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.219 31.355 20.241 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.044 31.529 19.136 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.322 30.394 20.258 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.780 31.999 22.145 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.440 33.142 20.991 1.00 0.00 H new ATOM 0 HE ARG A 13 27.604 32.186 21.067 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.864 34.732 20.016 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.521 35.727 19.444 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.079 33.445 20.324 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.449 35.020 19.613 1.00 0.00 H new ATOM 213 N SER A 14 33.807 28.381 20.480 1.00 0.00 N ATOM 214 CA SER A 14 35.191 27.889 20.350 1.00 0.00 C ATOM 215 C SER A 14 35.340 26.756 19.306 1.00 0.00 C ATOM 216 O SER A 14 36.452 26.370 18.951 1.00 0.00 O ATOM 217 CB SER A 14 35.707 27.481 21.736 1.00 0.00 C ATOM 218 OG SER A 14 37.117 27.364 21.761 1.00 0.00 O ATOM 0 H SER A 14 33.372 28.144 21.372 1.00 0.00 H new ATOM 0 HA SER A 14 35.808 28.700 19.963 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.391 28.219 22.473 1.00 0.00 H new ATOM 0 HB3 SER A 14 35.259 26.530 22.025 1.00 0.00 H new ATOM 0 HG SER A 14 37.427 26.968 20.920 1.00 0.00 H new ATOM 224 N LEU A 15 34.220 26.243 18.771 1.00 0.00 N ATOM 225 CA LEU A 15 34.133 25.304 17.642 1.00 0.00 C ATOM 226 C LEU A 15 33.488 25.933 16.387 1.00 0.00 C ATOM 227 O LEU A 15 33.414 25.276 15.344 1.00 0.00 O ATOM 228 CB LEU A 15 33.350 24.045 18.068 1.00 0.00 C ATOM 229 CG LEU A 15 33.824 23.384 19.372 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.930 22.192 19.686 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.265 22.888 19.293 1.00 0.00 C ATOM 0 H LEU A 15 33.299 26.487 19.136 1.00 0.00 H new ATOM 0 HA LEU A 15 35.153 25.034 17.370 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.299 24.311 18.177 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.411 23.311 17.265 1.00 0.00 H new ATOM 0 HG LEU A 15 33.769 24.145 20.151 1.00 0.00 H new ATOM 0 HD11 LEU A 15 33.263 21.721 20.611 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.900 22.530 19.802 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.985 21.471 18.871 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.545 22.431 20.242 1.00 0.00 H new ATOM 0 HD22 LEU A 15 35.353 22.151 18.495 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.928 23.728 19.085 1.00 0.00 H new ATOM 243 N GLY A 16 33.040 27.190 16.480 1.00 0.00 N ATOM 244 CA GLY A 16 32.401 27.967 15.412 1.00 0.00 C ATOM 245 C GLY A 16 30.892 27.744 15.216 1.00 0.00 C ATOM 246 O GLY A 16 30.427 27.800 14.074 1.00 0.00 O ATOM 0 H GLY A 16 33.117 27.720 17.348 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.567 29.025 15.613 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.905 27.738 14.473 1.00 0.00 H new ATOM 250 N LEU A 17 30.137 27.450 16.288 1.00 0.00 N ATOM 251 CA LEU A 17 28.672 27.278 16.270 1.00 0.00 C ATOM 252 C LEU A 17 27.954 28.220 17.263 1.00 0.00 C ATOM 253 O LEU A 17 28.447 28.478 18.358 1.00 0.00 O ATOM 254 CB LEU A 17 28.217 25.800 16.457 1.00 0.00 C ATOM 255 CG LEU A 17 29.252 24.686 16.688 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.552 23.386 17.079 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.081 24.324 15.451 1.00 0.00 C ATOM 0 H LEU A 17 30.539 27.322 17.217 1.00 0.00 H new ATOM 0 HA LEU A 17 28.365 27.567 15.265 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.529 25.780 17.302 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.642 25.526 15.572 1.00 0.00 H new ATOM 0 HG LEU A 17 29.905 25.087 17.463 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.296 22.606 17.239 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.984 23.540 17.997 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.875 23.083 16.280 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.785 23.531 15.704 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.418 23.981 14.656 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.631 25.202 15.112 1.00 0.00 H new ATOM 269 N LEU A 18 26.766 28.698 16.885 1.00 0.00 N ATOM 270 CA LEU A 18 25.896 29.618 17.638 1.00 0.00 C ATOM 271 C LEU A 18 24.842 28.870 18.460 1.00 0.00 C ATOM 272 O LEU A 18 24.154 28.007 17.912 1.00 0.00 O ATOM 273 CB LEU A 18 25.164 30.515 16.626 1.00 0.00 C ATOM 274 CG LEU A 18 26.066 31.498 15.881 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.256 32.207 14.792 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.662 32.572 16.795 1.00 0.00 C ATOM 0 H LEU A 18 26.356 28.439 15.988 1.00 0.00 H new ATOM 0 HA LEU A 18 26.518 30.192 18.324 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.659 29.881 15.897 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.391 31.077 17.150 1.00 0.00 H new ATOM 0 HG LEU A 18 26.885 30.913 15.462 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.898 32.909 14.260 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.865 31.469 14.091 1.00 0.00 H new ATOM 0 HD13 LEU A 18 24.428 32.748 15.249 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.293 33.240 16.208 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.857 33.145 17.256 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.261 32.097 17.572 1.00 0.00 H new ATOM 288 N GLY A 19 24.673 29.215 19.741 1.00 0.00 N ATOM 289 CA GLY A 19 23.735 28.550 20.656 1.00 0.00 C ATOM 290 C GLY A 19 22.460 29.330 21.007 1.00 0.00 C ATOM 291 O GLY A 19 22.475 30.541 21.240 1.00 0.00 O ATOM 0 H GLY A 19 25.192 29.976 20.179 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.443 27.598 20.214 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.263 28.323 21.582 1.00 0.00 H new ATOM 295 N ALA A 20 21.355 28.591 21.103 1.00 0.00 N ATOM 296 CA ALA A 20 20.062 29.014 21.631 1.00 0.00 C ATOM 297 C ALA A 20 19.409 27.877 22.450 1.00 0.00 C ATOM 298 O ALA A 20 19.664 26.693 22.223 1.00 0.00 O ATOM 299 CB ALA A 20 19.172 29.488 20.476 1.00 0.00 C ATOM 0 H ALA A 20 21.340 27.619 20.794 1.00 0.00 H new ATOM 0 HA ALA A 20 20.199 29.851 22.315 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.205 29.805 20.868 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.650 30.326 19.969 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.027 28.671 19.769 1.00 0.00 H new ATOM 305 N CYS A 21 18.581 28.246 23.427 1.00 0.00 N ATOM 306 CA CYS A 21 18.007 27.346 24.437 1.00 0.00 C ATOM 307 C CYS A 21 16.468 27.390 24.532 1.00 0.00 C ATOM 308 O CYS A 21 15.843 28.449 24.395 1.00 0.00 O ATOM 309 CB CYS A 21 18.687 27.599 25.791 1.00 0.00 C ATOM 310 SG CYS A 21 18.293 26.376 27.076 1.00 0.00 S ATOM 0 H CYS A 21 18.278 29.213 23.544 1.00 0.00 H new ATOM 0 HA CYS A 21 18.215 26.326 24.113 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.767 27.616 25.643 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.399 28.588 26.148 1.00 0.00 H new ATOM 0 HG CYS A 21 18.919 26.682 28.173 1.00 0.00 H new ATOM 315 N ILE A 22 15.868 26.226 24.817 1.00 0.00 N ATOM 316 CA ILE A 22 14.433 26.023 25.069 1.00 0.00 C ATOM 317 C ILE A 22 14.224 25.534 26.514 1.00 0.00 C ATOM 318 O ILE A 22 14.356 24.341 26.816 1.00 0.00 O ATOM 319 CB ILE A 22 13.834 25.062 24.013 1.00 0.00 C ATOM 320 CG1 ILE A 22 14.017 25.553 22.556 1.00 0.00 C ATOM 321 CG2 ILE A 22 12.345 24.783 24.290 1.00 0.00 C ATOM 322 CD1 ILE A 22 13.300 26.864 22.196 1.00 0.00 C ATOM 0 H ILE A 22 16.396 25.356 24.881 1.00 0.00 H new ATOM 0 HA ILE A 22 13.898 26.968 24.968 1.00 0.00 H new ATOM 0 HB ILE A 22 14.400 24.135 24.110 1.00 0.00 H new ATOM 0 HG12 ILE A 22 15.083 25.680 22.367 1.00 0.00 H new ATOM 0 HG13 ILE A 22 13.665 24.772 21.882 1.00 0.00 H new ATOM 0 HG21 ILE A 22 11.954 24.105 23.531 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.237 24.327 25.274 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.788 25.719 24.261 1.00 0.00 H new ATOM 0 HD11 ILE A 22 13.497 27.112 21.153 1.00 0.00 H new ATOM 0 HD12 ILE A 22 12.227 26.744 22.344 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.667 27.667 22.836 1.00 0.00 H new ATOM 334 N GLY A 23 13.923 26.472 27.419 1.00 0.00 N ATOM 335 CA GLY A 23 13.683 26.249 28.849 1.00 0.00 C ATOM 336 C GLY A 23 14.949 25.881 29.630 1.00 0.00 C ATOM 337 O GLY A 23 15.454 26.687 30.412 1.00 0.00 O ATOM 0 H GLY A 23 13.836 27.455 27.161 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.248 27.150 29.281 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.949 25.452 28.966 1.00 0.00 H new ATOM 341 N GLU A 24 15.451 24.668 29.388 1.00 0.00 N ATOM 342 CA GLU A 24 16.621 24.049 30.025 1.00 0.00 C ATOM 343 C GLU A 24 17.551 23.311 29.039 1.00 0.00 C ATOM 344 O GLU A 24 18.653 22.917 29.426 1.00 0.00 O ATOM 345 CB GLU A 24 16.137 23.093 31.137 1.00 0.00 C ATOM 346 CG GLU A 24 15.604 21.760 30.574 1.00 0.00 C ATOM 347 CD GLU A 24 14.686 21.000 31.529 1.00 0.00 C ATOM 348 OE1 GLU A 24 14.889 19.776 31.704 1.00 0.00 O ATOM 349 OE2 GLU A 24 13.729 21.589 32.079 1.00 0.00 O1- ATOM 0 H GLU A 24 15.025 24.050 28.697 1.00 0.00 H new ATOM 0 HA GLU A 24 17.225 24.854 30.445 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.960 22.892 31.823 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.352 23.580 31.715 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.063 21.960 29.649 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.450 21.123 30.317 1.00 0.00 H new ATOM 356 N GLU A 25 17.128 23.083 27.787 1.00 0.00 N ATOM 357 CA GLU A 25 17.883 22.326 26.771 1.00 0.00 C ATOM 358 C GLU A 25 18.385 23.234 25.637 1.00 0.00 C ATOM 359 O GLU A 25 17.593 23.894 24.958 1.00 0.00 O ATOM 360 CB GLU A 25 17.040 21.179 26.186 1.00 0.00 C ATOM 361 CG GLU A 25 16.875 19.975 27.128 1.00 0.00 C ATOM 362 CD GLU A 25 18.183 19.239 27.462 1.00 0.00 C ATOM 363 OE1 GLU A 25 19.204 19.408 26.757 1.00 0.00 O ATOM 364 OE2 GLU A 25 18.194 18.457 28.445 1.00 0.00 O1- ATOM 0 H GLU A 25 16.232 23.426 27.442 1.00 0.00 H new ATOM 0 HA GLU A 25 18.750 21.902 27.278 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.053 21.563 25.929 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.502 20.840 25.259 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.419 20.317 28.057 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.181 19.268 26.674 1.00 0.00 H new ATOM 371 N CYS A 26 19.700 23.249 25.413 1.00 0.00 N ATOM 372 CA CYS A 26 20.371 24.143 24.471 1.00 0.00 C ATOM 373 C CYS A 26 20.961 23.399 23.264 1.00 0.00 C ATOM 374 O CYS A 26 21.770 22.481 23.433 1.00 0.00 O ATOM 375 CB CYS A 26 21.433 24.952 25.233 1.00 0.00 C ATOM 376 SG CYS A 26 22.261 26.231 24.249 1.00 0.00 S ATOM 0 H CYS A 26 20.344 22.622 25.895 1.00 0.00 H new ATOM 0 HA CYS A 26 19.634 24.825 24.047 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.961 25.424 26.095 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.186 24.265 25.619 1.00 0.00 H new ATOM 381 N LYS A 27 20.564 23.830 22.058 1.00 0.00 N ATOM 382 CA LYS A 27 21.101 23.394 20.760 1.00 0.00 C ATOM 383 C LYS A 27 21.922 24.514 20.121 1.00 0.00 C ATOM 384 O LYS A 27 21.447 25.644 19.984 1.00 0.00 O ATOM 385 CB LYS A 27 19.934 22.940 19.867 1.00 0.00 C ATOM 386 CG LYS A 27 20.309 22.655 18.401 1.00 0.00 C ATOM 387 CD LYS A 27 19.160 21.979 17.633 1.00 0.00 C ATOM 388 CE LYS A 27 17.954 22.892 17.360 1.00 0.00 C ATOM 389 NZ LYS A 27 16.783 22.112 16.881 1.00 0.00 N1+ ATOM 0 H LYS A 27 19.825 24.525 21.956 1.00 0.00 H new ATOM 0 HA LYS A 27 21.777 22.549 20.894 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.497 22.038 20.296 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.161 23.709 19.886 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.575 23.589 17.907 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.191 22.016 18.370 1.00 0.00 H new ATOM 0 HD2 LYS A 27 19.543 21.610 16.682 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.822 21.111 18.199 1.00 0.00 H new ATOM 0 HE2 LYS A 27 17.688 23.429 18.271 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.224 23.641 16.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.985 22.756 16.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.031 21.620 15.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.512 21.414 17.603 1.00 0.00 H new ATOM 403 N CYS A 28 23.131 24.175 19.676 1.00 0.00 N ATOM 404 CA CYS A 28 23.989 25.057 18.883 1.00 0.00 C ATOM 405 C CYS A 28 24.226 24.508 17.469 1.00 0.00 C ATOM 406 O CYS A 28 24.194 23.294 17.251 1.00 0.00 O ATOM 407 CB CYS A 28 25.276 25.385 19.644 1.00 0.00 C ATOM 408 SG CYS A 28 26.331 23.980 20.027 1.00 0.00 S ATOM 0 H CYS A 28 23.550 23.263 19.859 1.00 0.00 H new ATOM 0 HA CYS A 28 23.470 26.004 18.733 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.852 26.100 19.057 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.009 25.881 20.577 1.00 0.00 H new ATOM 413 N VAL A 29 24.446 25.412 16.511 1.00 0.00 N ATOM 414 CA VAL A 29 24.461 25.137 15.059 1.00 0.00 C ATOM 415 C VAL A 29 25.496 26.011 14.329 1.00 0.00 C ATOM 416 O VAL A 29 25.746 27.131 14.783 1.00 0.00 O ATOM 417 CB VAL A 29 23.066 25.352 14.429 1.00 0.00 C ATOM 418 CG1 VAL A 29 22.013 24.409 15.026 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.566 26.795 14.586 1.00 0.00 C ATOM 0 H VAL A 29 24.626 26.393 16.725 1.00 0.00 H new ATOM 0 HA VAL A 29 24.742 24.091 14.941 1.00 0.00 H new ATOM 0 HB VAL A 29 23.195 25.132 13.369 1.00 0.00 H new ATOM 0 HG11 VAL A 29 21.048 24.595 14.554 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.309 23.375 14.850 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.932 24.586 16.098 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.582 26.891 14.126 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.497 27.043 15.645 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.263 27.477 14.098 1.00 0.00 H new ATOM 429 N PRO A 30 26.126 25.549 13.229 1.00 0.00 N ATOM 430 CA PRO A 30 27.181 26.307 12.548 1.00 0.00 C ATOM 431 C PRO A 30 26.728 27.670 12.001 1.00 0.00 C ATOM 432 O PRO A 30 25.539 27.875 11.722 1.00 0.00 O ATOM 433 CB PRO A 30 27.680 25.404 11.408 1.00 0.00 C ATOM 434 CG PRO A 30 27.340 24.004 11.896 1.00 0.00 C ATOM 435 CD PRO A 30 26.035 24.212 12.657 1.00 0.00 C ATOM 0 HA PRO A 30 27.963 26.553 13.266 1.00 0.00 H new ATOM 0 HB2 PRO A 30 27.182 25.633 10.466 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.750 25.523 11.240 1.00 0.00 H new ATOM 0 HG2 PRO A 30 27.217 23.307 11.067 1.00 0.00 H new ATOM 0 HG3 PRO A 30 28.122 23.600 12.539 1.00 0.00 H new ATOM 0 HD2 PRO A 30 25.175 24.127 11.992 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.911 23.460 13.436 1.00 0.00 H new ATOM 443 N TYR A 31 27.694 28.577 11.801 1.00 0.00 N ATOM 444 CA TYR A 31 27.495 29.860 11.112 1.00 0.00 C ATOM 445 C TYR A 31 26.874 29.667 9.726 1.00 0.00 C ATOM 446 O TYR A 31 25.844 30.319 9.458 1.00 0.00 O ATOM 447 CB TYR A 31 28.829 30.634 10.993 1.00 0.00 C ATOM 448 CG TYR A 31 29.631 30.854 12.270 1.00 0.00 C ATOM 449 CD1 TYR A 31 31.016 30.601 12.265 1.00 0.00 C ATOM 450 CD2 TYR A 31 29.026 31.370 13.432 1.00 0.00 C ATOM 451 CE1 TYR A 31 31.789 30.837 13.417 1.00 0.00 C ATOM 452 CE2 TYR A 31 29.796 31.606 14.592 1.00 0.00 C ATOM 453 CZ TYR A 31 31.179 31.334 14.586 1.00 0.00 C ATOM 454 OH TYR A 31 31.946 31.556 15.686 1.00 0.00 O ATOM 455 OXT TYR A 31 27.408 28.866 8.915 1.00 0.00 O1- ATOM 0 H TYR A 31 28.653 28.437 12.119 1.00 0.00 H new ATOM 0 HA TYR A 31 26.800 30.445 11.715 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.464 30.103 10.284 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.614 31.610 10.558 1.00 0.00 H new ATOM 0 HD1 TYR A 31 31.489 30.223 11.370 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.968 31.586 13.436 1.00 0.00 H new ATOM 0 HE1 TYR A 31 32.850 30.637 13.405 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.326 31.995 15.483 1.00 0.00 H new ATOM 0 HH TYR A 31 31.385 31.899 16.412 1.00 0.00 H new