USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 10 CYS SG : rot -146:sc= -1.99! USER MOD Set 1.2: A 15 CYS SG : rot 140:sc= -1.47 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.978 K(o=-6.1,f=-7) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.64! K(o=-6.1!,f=-6.7) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 1.88 K(o=1.9,f=-0.031) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0234 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc=-0.00118 USER MOD Single : A 24 HIS : no HD1:sc= -0.403 K(o=-0.4,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.194 -4.049 -0.893 1.00 0.00 N ATOM 62 CA LYS A 6 4.875 -4.657 -0.958 1.00 0.00 C ATOM 63 C LYS A 6 4.210 -4.367 -2.294 1.00 0.00 C ATOM 64 O LYS A 6 4.387 -3.294 -2.874 1.00 0.00 O ATOM 65 CB LYS A 6 3.993 -4.150 0.183 1.00 0.00 C ATOM 66 CG LYS A 6 4.634 -4.287 1.553 1.00 0.00 C ATOM 67 CD LYS A 6 4.375 -5.660 2.147 1.00 0.00 C ATOM 68 CE LYS A 6 5.648 -6.272 2.698 1.00 0.00 C ATOM 69 NZ LYS A 6 5.720 -6.162 4.178 1.00 0.00 N ATOM 0 HA LYS A 6 4.998 -5.735 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.752 -3.102 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.051 -4.699 0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.708 -4.120 1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.241 -3.520 2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.634 -5.580 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.955 -6.315 1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.701 -7.322 2.409 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.511 -5.775 2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.605 -6.592 4.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.695 -5.159 4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.910 -6.658 4.603 1.00 0.00 H new ATOM 83 N PRO A 7 3.394 -5.311 -2.773 1.00 0.00 N ATOM 84 CA PRO A 7 2.647 -5.153 -4.013 1.00 0.00 C ATOM 85 C PRO A 7 1.548 -4.118 -3.856 1.00 0.00 C ATOM 86 O PRO A 7 1.227 -3.378 -4.783 1.00 0.00 O ATOM 87 CB PRO A 7 2.035 -6.538 -4.272 1.00 0.00 C ATOM 88 CG PRO A 7 2.580 -7.445 -3.217 1.00 0.00 C ATOM 89 CD PRO A 7 3.078 -6.573 -2.101 1.00 0.00 C ATOM 0 HA PRO A 7 3.281 -4.812 -4.831 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.947 -6.497 -4.224 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.297 -6.898 -5.267 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.809 -8.127 -2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.387 -8.059 -3.616 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.322 -6.438 -1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.956 -7.001 -1.617 1.00 0.00 H new ATOM 97 N PHE A 8 0.994 -4.051 -2.654 1.00 0.00 N ATOM 98 CA PHE A 8 -0.065 -3.108 -2.352 1.00 0.00 C ATOM 99 C PHE A 8 0.530 -1.865 -1.709 1.00 0.00 C ATOM 100 O PHE A 8 0.080 -1.412 -0.656 1.00 0.00 O ATOM 101 CB PHE A 8 -1.110 -3.736 -1.418 1.00 0.00 C ATOM 102 CG PHE A 8 -1.772 -4.994 -1.930 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.341 -5.635 -3.082 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.834 -5.537 -1.233 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.952 -6.791 -3.521 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.451 -6.692 -1.668 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.010 -7.321 -2.814 1.00 0.00 C ATOM 0 H PHE A 8 1.265 -4.644 -1.870 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.564 -2.835 -3.282 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.631 -3.961 -0.465 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.884 -2.995 -1.218 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.515 -5.223 -3.643 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.186 -5.051 -0.335 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.602 -7.280 -4.418 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.280 -7.104 -1.111 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.492 -8.225 -3.156 1.00 0.00 H new ATOM 117 N GLN A 9 1.589 -1.354 -2.311 1.00 0.00 N ATOM 118 CA GLN A 9 2.256 -0.174 -1.798 1.00 0.00 C ATOM 119 C GLN A 9 1.385 1.050 -2.035 1.00 0.00 C ATOM 120 O GLN A 9 0.741 1.169 -3.080 1.00 0.00 O ATOM 121 CB GLN A 9 3.612 0.012 -2.481 1.00 0.00 C ATOM 122 CG GLN A 9 4.769 0.094 -1.503 1.00 0.00 C ATOM 123 CD GLN A 9 5.651 1.304 -1.732 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.568 1.273 -2.551 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.384 2.377 -1.008 1.00 0.00 N ATOM 0 H GLN A 9 2.006 -1.740 -3.158 1.00 0.00 H new ATOM 0 HA GLN A 9 2.420 -0.300 -0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.783 -0.818 -3.167 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.587 0.921 -3.081 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.377 0.124 -0.486 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.373 -0.810 -1.586 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.614 2.362 -0.339 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.948 3.220 -1.118 1.00 0.00 H new ATOM 134 N CYS A 10 1.389 1.965 -1.085 1.00 0.00 N ATOM 135 CA CYS A 10 0.653 3.205 -1.231 1.00 0.00 C ATOM 136 C CYS A 10 1.486 4.189 -2.043 1.00 0.00 C ATOM 137 O CYS A 10 2.680 4.365 -1.789 1.00 0.00 O ATOM 138 CB CYS A 10 0.301 3.792 0.140 1.00 0.00 C ATOM 139 SG CYS A 10 -0.230 5.534 0.080 1.00 0.00 S ATOM 0 H CYS A 10 1.894 1.873 -0.204 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.282 3.008 -1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.494 3.195 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.169 3.709 0.794 1.00 0.00 H new ATOM 0 HG CYS A 10 0.164 6.145 1.158 1.00 0.00 H new ATOM 144 N THR A 11 0.883 4.747 -3.078 1.00 0.00 N ATOM 145 CA THR A 11 1.586 5.626 -3.995 1.00 0.00 C ATOM 146 C THR A 11 1.468 7.093 -3.582 1.00 0.00 C ATOM 147 O THR A 11 1.657 7.995 -4.399 1.00 0.00 O ATOM 148 CB THR A 11 1.041 5.449 -5.421 1.00 0.00 C ATOM 149 OG1 THR A 11 0.168 4.309 -5.463 1.00 0.00 O ATOM 150 CG2 THR A 11 2.174 5.263 -6.418 1.00 0.00 C ATOM 0 H THR A 11 -0.101 4.605 -3.305 1.00 0.00 H new ATOM 0 HA THR A 11 2.640 5.351 -3.965 1.00 0.00 H new ATOM 0 HB THR A 11 0.489 6.348 -5.694 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.181 4.197 -6.372 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.761 5.140 -7.419 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.823 6.138 -6.398 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.751 4.377 -6.152 1.00 0.00 H new ATOM 158 N TRP A 12 1.189 7.337 -2.309 1.00 0.00 N ATOM 159 CA TRP A 12 1.097 8.701 -1.814 1.00 0.00 C ATOM 160 C TRP A 12 2.496 9.276 -1.583 1.00 0.00 C ATOM 161 O TRP A 12 3.372 8.591 -1.058 1.00 0.00 O ATOM 162 CB TRP A 12 0.280 8.745 -0.527 1.00 0.00 C ATOM 163 CG TRP A 12 -0.568 9.971 -0.401 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.294 11.074 0.347 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.833 10.213 -1.028 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.296 12.000 0.209 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.256 11.494 -0.626 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.646 9.476 -1.892 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.454 12.054 -1.061 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.837 10.032 -2.320 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.231 11.310 -1.904 1.00 0.00 C ATOM 0 H TRP A 12 1.024 6.615 -1.607 1.00 0.00 H new ATOM 0 HA TRP A 12 0.592 9.311 -2.563 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.360 7.864 -0.482 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.957 8.692 0.326 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.585 11.202 0.961 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.322 12.917 0.656 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.350 8.490 -2.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.758 13.041 -0.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.475 9.471 -2.987 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.168 11.716 -2.256 1.00 0.00 H new ATOM 182 N PRO A 13 2.751 10.498 -2.075 1.00 0.00 N ATOM 183 CA PRO A 13 4.082 11.121 -2.024 1.00 0.00 C ATOM 184 C PRO A 13 4.645 11.236 -0.607 1.00 0.00 C ATOM 185 O PRO A 13 5.724 10.715 -0.316 1.00 0.00 O ATOM 186 CB PRO A 13 3.851 12.511 -2.616 1.00 0.00 C ATOM 187 CG PRO A 13 2.658 12.356 -3.492 1.00 0.00 C ATOM 188 CD PRO A 13 1.792 11.323 -2.828 1.00 0.00 C ATOM 0 HA PRO A 13 4.816 10.522 -2.563 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.675 13.250 -1.834 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.718 12.848 -3.184 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.126 13.301 -3.599 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.947 12.038 -4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.054 11.782 -2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.242 10.731 -3.559 1.00 0.00 H new ATOM 196 N ASP A 14 3.948 11.972 0.247 1.00 0.00 N ATOM 197 CA ASP A 14 4.421 12.229 1.606 1.00 0.00 C ATOM 198 C ASP A 14 4.212 11.007 2.507 1.00 0.00 C ATOM 199 O ASP A 14 4.777 10.914 3.597 1.00 0.00 O ATOM 200 CB ASP A 14 3.704 13.469 2.171 1.00 0.00 C ATOM 201 CG ASP A 14 3.122 13.262 3.557 1.00 0.00 C ATOM 202 OD1 ASP A 14 1.984 12.759 3.665 1.00 0.00 O ATOM 203 OD2 ASP A 14 3.791 13.628 4.550 1.00 0.00 O ATOM 0 H ASP A 14 3.051 12.404 0.025 1.00 0.00 H new ATOM 0 HA ASP A 14 5.493 12.423 1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.408 14.301 2.203 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.903 13.756 1.490 1.00 0.00 H new ATOM 208 N CYS A 15 3.407 10.070 2.042 1.00 0.00 N ATOM 209 CA CYS A 15 3.095 8.884 2.812 1.00 0.00 C ATOM 210 C CYS A 15 4.047 7.735 2.467 1.00 0.00 C ATOM 211 O CYS A 15 4.919 7.385 3.267 1.00 0.00 O ATOM 212 CB CYS A 15 1.642 8.503 2.546 1.00 0.00 C ATOM 213 SG CYS A 15 1.088 6.974 3.345 1.00 0.00 S ATOM 0 H CYS A 15 2.955 10.110 1.128 1.00 0.00 H new ATOM 0 HA CYS A 15 3.227 9.090 3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.002 9.320 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.500 8.404 1.470 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.121 7.133 3.796 1.00 0.00 H new ATOM 218 N ASP A 16 3.854 7.152 1.285 1.00 0.00 N ATOM 219 CA ASP A 16 4.663 6.024 0.812 1.00 0.00 C ATOM 220 C ASP A 16 4.525 4.835 1.745 1.00 0.00 C ATOM 221 O ASP A 16 5.508 4.319 2.282 1.00 0.00 O ATOM 222 CB ASP A 16 6.134 6.406 0.660 1.00 0.00 C ATOM 223 CG ASP A 16 6.802 5.695 -0.504 1.00 0.00 C ATOM 224 OD1 ASP A 16 7.199 4.520 -0.350 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.934 6.311 -1.584 1.00 0.00 O ATOM 0 H ASP A 16 3.133 7.446 0.626 1.00 0.00 H new ATOM 0 HA ASP A 16 4.286 5.747 -0.173 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.213 7.484 0.517 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.665 6.167 1.581 1.00 0.00 H new ATOM 230 N ARG A 17 3.291 4.404 1.930 1.00 0.00 N ATOM 231 CA ARG A 17 2.995 3.263 2.777 1.00 0.00 C ATOM 232 C ARG A 17 3.067 1.982 1.954 1.00 0.00 C ATOM 233 O ARG A 17 3.307 2.029 0.749 1.00 0.00 O ATOM 234 CB ARG A 17 1.607 3.427 3.404 1.00 0.00 C ATOM 235 CG ARG A 17 1.641 3.782 4.880 1.00 0.00 C ATOM 236 CD ARG A 17 2.687 4.842 5.179 1.00 0.00 C ATOM 237 NE ARG A 17 3.574 4.427 6.259 1.00 0.00 N ATOM 238 CZ ARG A 17 4.727 5.019 6.554 1.00 0.00 C ATOM 239 NH1 ARG A 17 5.139 6.066 5.851 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.467 4.557 7.554 1.00 0.00 N ATOM 0 H ARG A 17 2.470 4.831 1.501 1.00 0.00 H new ATOM 0 HA ARG A 17 3.731 3.204 3.579 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.064 4.204 2.865 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.048 2.500 3.275 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.660 4.141 5.191 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.853 2.887 5.465 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.273 5.040 4.281 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.194 5.775 5.450 1.00 0.00 H new ATOM 0 HE ARG A 17 3.291 3.628 6.827 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.570 6.419 5.081 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.024 6.518 6.080 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.150 3.751 8.093 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.352 5.008 7.784 1.00 0.00 H new ATOM 254 N SER A 18 2.926 0.844 2.604 1.00 0.00 N ATOM 255 CA SER A 18 3.033 -0.435 1.918 1.00 0.00 C ATOM 256 C SER A 18 2.152 -1.476 2.593 1.00 0.00 C ATOM 257 O SER A 18 2.156 -1.594 3.820 1.00 0.00 O ATOM 258 CB SER A 18 4.488 -0.888 1.910 1.00 0.00 C ATOM 259 OG SER A 18 5.283 -0.088 2.777 1.00 0.00 O ATOM 0 H SER A 18 2.737 0.775 3.604 1.00 0.00 H new ATOM 0 HA SER A 18 2.691 -0.319 0.889 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.548 -1.932 2.218 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.883 -0.832 0.896 1.00 0.00 H new ATOM 0 HG SER A 18 6.211 -0.402 2.753 1.00 0.00 H new ATOM 265 N PHE A 19 1.287 -2.118 1.817 1.00 0.00 N ATOM 266 CA PHE A 19 0.299 -3.011 2.395 1.00 0.00 C ATOM 267 C PHE A 19 0.325 -4.390 1.764 1.00 0.00 C ATOM 268 O PHE A 19 0.861 -4.590 0.672 1.00 0.00 O ATOM 269 CB PHE A 19 -1.100 -2.423 2.223 1.00 0.00 C ATOM 270 CG PHE A 19 -1.375 -1.256 3.118 1.00 0.00 C ATOM 271 CD1 PHE A 19 -0.907 0.004 2.792 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.093 -1.420 4.283 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.151 1.082 3.612 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.344 -0.350 5.111 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.866 0.906 4.780 1.00 0.00 C ATOM 0 H PHE A 19 1.251 -2.037 0.801 1.00 0.00 H new ATOM 0 HA PHE A 19 0.548 -3.115 3.451 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.229 -2.113 1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.838 -3.201 2.418 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.343 0.144 1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.463 -2.399 4.549 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.785 2.062 3.343 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.913 -0.490 6.018 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.052 1.746 5.433 1.00 0.00 H new ATOM 285 N SER A 20 -0.392 -5.295 2.404 1.00 0.00 N ATOM 286 CA SER A 20 -0.637 -6.615 1.865 1.00 0.00 C ATOM 287 C SER A 20 -2.148 -6.862 1.821 1.00 0.00 C ATOM 288 O SER A 20 -2.617 -7.841 1.242 1.00 0.00 O ATOM 289 CB SER A 20 0.051 -7.672 2.725 1.00 0.00 C ATOM 290 OG SER A 20 1.391 -7.302 3.017 1.00 0.00 O ATOM 0 H SER A 20 -0.821 -5.132 3.315 1.00 0.00 H new ATOM 0 HA SER A 20 -0.230 -6.680 0.856 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.503 -7.806 3.654 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.040 -8.631 2.206 1.00 0.00 H new ATOM 0 HG SER A 20 1.809 -7.995 3.570 1.00 0.00 H new ATOM 296 N ARG A 21 -2.902 -5.950 2.445 1.00 0.00 N ATOM 297 CA ARG A 21 -4.360 -6.038 2.488 1.00 0.00 C ATOM 298 C ARG A 21 -4.993 -5.090 1.475 1.00 0.00 C ATOM 299 O ARG A 21 -4.801 -3.873 1.549 1.00 0.00 O ATOM 300 CB ARG A 21 -4.879 -5.695 3.889 1.00 0.00 C ATOM 301 CG ARG A 21 -4.469 -6.684 4.968 1.00 0.00 C ATOM 302 CD ARG A 21 -3.156 -6.293 5.630 1.00 0.00 C ATOM 303 NE ARG A 21 -3.328 -5.309 6.706 1.00 0.00 N ATOM 304 CZ ARG A 21 -3.847 -5.586 7.906 1.00 0.00 C ATOM 305 NH1 ARG A 21 -4.357 -6.784 8.164 1.00 0.00 N ATOM 306 NH2 ARG A 21 -3.861 -4.656 8.849 1.00 0.00 N ATOM 0 H ARG A 21 -2.520 -5.138 2.930 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.636 -7.063 2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.518 -4.704 4.165 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.967 -5.640 3.857 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.253 -6.742 5.723 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.373 -7.678 4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.679 -7.186 6.034 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.482 -5.885 4.876 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.032 -4.350 6.526 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.356 -7.505 7.443 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.750 -6.984 9.084 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.476 -3.731 8.659 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.257 -4.865 9.766 1.00 0.00 H new ATOM 320 N SER A 22 -5.757 -5.647 0.547 1.00 0.00 N ATOM 321 CA SER A 22 -6.397 -4.865 -0.502 1.00 0.00 C ATOM 322 C SER A 22 -7.573 -4.041 0.029 1.00 0.00 C ATOM 323 O SER A 22 -7.953 -3.039 -0.571 1.00 0.00 O ATOM 324 CB SER A 22 -6.878 -5.801 -1.610 1.00 0.00 C ATOM 325 OG SER A 22 -6.542 -7.151 -1.314 1.00 0.00 O ATOM 0 H SER A 22 -5.950 -6.647 0.499 1.00 0.00 H new ATOM 0 HA SER A 22 -5.660 -4.165 -0.894 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.958 -5.708 -1.727 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.428 -5.509 -2.559 1.00 0.00 H new ATOM 0 HG SER A 22 -6.860 -7.733 -2.035 1.00 0.00 H new ATOM 331 N ASP A 23 -8.141 -4.455 1.152 1.00 0.00 N ATOM 332 CA ASP A 23 -9.297 -3.760 1.725 1.00 0.00 C ATOM 333 C ASP A 23 -8.836 -2.770 2.779 1.00 0.00 C ATOM 334 O ASP A 23 -9.580 -1.895 3.222 1.00 0.00 O ATOM 335 CB ASP A 23 -10.284 -4.783 2.313 1.00 0.00 C ATOM 336 CG ASP A 23 -10.713 -4.482 3.739 1.00 0.00 C ATOM 337 OD1 ASP A 23 -9.947 -4.791 4.675 1.00 0.00 O ATOM 338 OD2 ASP A 23 -11.830 -3.955 3.926 1.00 0.00 O ATOM 0 H ASP A 23 -7.826 -5.265 1.687 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.812 -3.204 0.942 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.170 -4.823 1.679 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.826 -5.772 2.284 1.00 0.00 H new ATOM 343 N HIS A 24 -7.564 -2.857 3.088 1.00 0.00 N ATOM 344 CA HIS A 24 -7.030 -1.958 4.098 1.00 0.00 C ATOM 345 C HIS A 24 -6.303 -0.788 3.470 1.00 0.00 C ATOM 346 O HIS A 24 -6.544 0.359 3.835 1.00 0.00 O ATOM 347 CB HIS A 24 -6.144 -2.697 5.092 1.00 0.00 C ATOM 348 CG HIS A 24 -6.823 -2.897 6.412 1.00 0.00 C ATOM 349 ND1 HIS A 24 -6.143 -3.104 7.588 1.00 0.00 N ATOM 350 CD2 HIS A 24 -8.139 -2.915 6.732 1.00 0.00 C ATOM 351 CE1 HIS A 24 -7.005 -3.245 8.575 1.00 0.00 C ATOM 352 NE2 HIS A 24 -8.226 -3.135 8.085 1.00 0.00 N ATOM 0 H HIS A 24 -6.898 -3.511 2.677 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.876 -1.555 4.654 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.865 -3.666 4.678 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.221 -2.136 5.241 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.966 -2.781 6.050 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.755 -3.421 9.611 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.091 -3.202 8.622 1.00 0.00 H new ATOM 361 N LEU A 25 -5.512 -1.064 2.456 1.00 0.00 N ATOM 362 CA LEU A 25 -4.833 -0.018 1.716 1.00 0.00 C ATOM 363 C LEU A 25 -5.809 0.729 0.815 1.00 0.00 C ATOM 364 O LEU A 25 -5.638 1.918 0.574 1.00 0.00 O ATOM 365 CB LEU A 25 -3.735 -0.644 0.856 1.00 0.00 C ATOM 366 CG LEU A 25 -3.450 0.069 -0.463 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.261 1.001 -0.311 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.209 -0.940 -1.573 1.00 0.00 C ATOM 0 H LEU A 25 -5.321 -2.009 2.122 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.402 0.688 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.814 -0.676 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.011 -1.676 0.639 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.321 0.666 -0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.069 1.503 -1.259 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.477 1.745 0.456 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.382 0.425 -0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.007 -0.413 -2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.354 -1.565 -1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.093 -1.566 -1.694 1.00 0.00 H new ATOM 380 N ALA A 26 -6.938 0.108 0.511 1.00 0.00 N ATOM 381 CA ALA A 26 -8.003 0.808 -0.193 1.00 0.00 C ATOM 382 C ALA A 26 -8.663 1.829 0.726 1.00 0.00 C ATOM 383 O ALA A 26 -8.830 2.986 0.358 1.00 0.00 O ATOM 384 CB ALA A 26 -9.033 -0.172 -0.727 1.00 0.00 C ATOM 0 H ALA A 26 -7.140 -0.866 0.737 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.565 1.334 -1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.819 0.374 -1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.552 -0.865 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.468 -0.730 0.102 1.00 0.00 H new ATOM 390 N LEU A 27 -8.933 1.418 1.962 1.00 0.00 N ATOM 391 CA LEU A 27 -9.498 2.317 2.967 1.00 0.00 C ATOM 392 C LEU A 27 -8.498 3.409 3.301 1.00 0.00 C ATOM 393 O LEU A 27 -8.825 4.598 3.311 1.00 0.00 O ATOM 394 CB LEU A 27 -9.851 1.552 4.247 1.00 0.00 C ATOM 395 CG LEU A 27 -11.079 0.643 4.170 1.00 0.00 C ATOM 396 CD1 LEU A 27 -11.612 0.355 5.564 1.00 0.00 C ATOM 397 CD2 LEU A 27 -12.166 1.265 3.305 1.00 0.00 C ATOM 0 H LEU A 27 -8.770 0.467 2.293 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.407 2.757 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.992 0.945 4.532 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.009 2.276 5.047 1.00 0.00 H new ATOM 0 HG LEU A 27 -10.776 -0.297 3.709 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.486 -0.293 5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.840 -0.140 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.893 1.291 6.047 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.027 0.598 3.267 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.467 2.222 3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.784 1.421 2.296 1.00 0.00 H new ATOM 409 N HIS A 28 -7.265 2.981 3.516 1.00 0.00 N ATOM 410 CA HIS A 28 -6.159 3.872 3.829 1.00 0.00 C ATOM 411 C HIS A 28 -5.994 4.935 2.741 1.00 0.00 C ATOM 412 O HIS A 28 -5.711 6.098 3.027 1.00 0.00 O ATOM 413 CB HIS A 28 -4.884 3.029 3.993 1.00 0.00 C ATOM 414 CG HIS A 28 -3.594 3.788 3.902 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.855 4.167 4.991 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.910 4.225 2.816 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.774 4.815 4.541 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.757 4.881 3.221 1.00 0.00 N ATOM 0 H HIS A 28 -7.001 1.997 3.478 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.360 4.402 4.760 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.923 2.527 4.960 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.883 2.251 3.230 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.087 3.988 5.968 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.217 4.084 1.790 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.009 5.233 5.179 1.00 0.00 H new ATOM 426 N ARG A 29 -6.157 4.517 1.492 1.00 0.00 N ATOM 427 CA ARG A 29 -5.989 5.407 0.357 1.00 0.00 C ATOM 428 C ARG A 29 -7.245 6.237 0.109 1.00 0.00 C ATOM 429 O ARG A 29 -7.166 7.354 -0.397 1.00 0.00 O ATOM 430 CB ARG A 29 -5.622 4.599 -0.882 1.00 0.00 C ATOM 431 CG ARG A 29 -4.153 4.217 -0.923 1.00 0.00 C ATOM 432 CD ARG A 29 -3.611 4.262 -2.337 1.00 0.00 C ATOM 433 NE ARG A 29 -2.989 5.551 -2.648 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.622 5.923 -3.876 1.00 0.00 C ATOM 435 NH1 ARG A 29 -2.806 5.103 -4.905 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.059 7.109 -4.066 1.00 0.00 N ATOM 0 H ARG A 29 -6.407 3.560 1.242 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.180 6.102 0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.229 3.694 -0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.867 5.177 -1.773 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.581 4.896 -0.290 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.024 3.215 -0.514 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.879 3.465 -2.470 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.421 4.071 -3.041 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.827 6.203 -1.881 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.229 4.187 -4.758 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.525 5.390 -5.842 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.907 7.734 -3.275 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.778 7.396 -5.004 1.00 0.00 H new ATOM 450 N LYS A 30 -8.397 5.712 0.508 1.00 0.00 N ATOM 451 CA LYS A 30 -9.649 6.449 0.389 1.00 0.00 C ATOM 452 C LYS A 30 -9.662 7.604 1.382 1.00 0.00 C ATOM 453 O LYS A 30 -10.086 8.711 1.066 1.00 0.00 O ATOM 454 CB LYS A 30 -10.842 5.529 0.651 1.00 0.00 C ATOM 455 CG LYS A 30 -11.648 5.202 -0.593 1.00 0.00 C ATOM 456 CD LYS A 30 -11.521 3.733 -0.957 1.00 0.00 C ATOM 457 CE LYS A 30 -12.341 2.850 -0.030 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.583 2.353 -0.679 1.00 0.00 N ATOM 0 H LYS A 30 -8.490 4.782 0.916 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.728 6.840 -0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.482 4.600 1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.497 5.999 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.696 5.449 -0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.304 5.817 -1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.849 3.584 -1.986 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.473 3.436 -0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.736 2.002 0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.602 3.412 0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.109 1.756 -0.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.174 3.161 -0.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.335 1.794 -1.521 1.00 0.00 H new ATOM 472 N ARG A 31 -9.149 7.335 2.576 1.00 0.00 N ATOM 473 CA ARG A 31 -9.066 8.326 3.638 1.00 0.00 C ATOM 474 C ARG A 31 -8.032 9.400 3.313 1.00 0.00 C ATOM 475 O ARG A 31 -7.966 10.434 3.976 1.00 0.00 O ATOM 476 CB ARG A 31 -8.687 7.636 4.948 1.00 0.00 C ATOM 477 CG ARG A 31 -9.874 7.209 5.794 1.00 0.00 C ATOM 478 CD ARG A 31 -10.961 6.534 4.969 1.00 0.00 C ATOM 479 NE ARG A 31 -12.227 7.264 5.041 1.00 0.00 N ATOM 480 CZ ARG A 31 -13.048 7.227 6.090 1.00 0.00 C ATOM 481 NH1 ARG A 31 -12.808 6.390 7.093 1.00 0.00 N ATOM 482 NH2 ARG A 31 -14.128 7.997 6.120 1.00 0.00 N ATOM 0 H ARG A 31 -8.778 6.421 2.834 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.040 8.807 3.734 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.082 6.758 4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.062 8.311 5.533 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.535 6.525 6.572 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.292 8.082 6.296 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.639 6.465 3.930 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.108 5.514 5.325 1.00 0.00 H new ATOM 0 HE ARG A 31 -12.497 7.835 4.240 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.995 5.775 7.061 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.437 6.362 7.896 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -14.332 8.620 5.338 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.754 7.966 6.925 1.00 0.00 H new ATOM 496 N HIS A 32 -7.211 9.134 2.305 1.00 0.00 N ATOM 497 CA HIS A 32 -6.143 10.042 1.918 1.00 0.00 C ATOM 498 C HIS A 32 -6.696 11.306 1.278 1.00 0.00 C ATOM 499 O HIS A 32 -6.044 12.349 1.276 1.00 0.00 O ATOM 500 CB HIS A 32 -5.213 9.349 0.932 1.00 0.00 C ATOM 501 CG HIS A 32 -3.939 8.858 1.530 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.157 9.586 2.396 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.294 7.684 1.342 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.078 8.848 2.694 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.121 7.683 2.079 1.00 0.00 N ATOM 0 H HIS A 32 -7.267 8.288 1.737 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.596 10.321 2.819 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.740 8.506 0.485 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.978 10.042 0.124 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.639 6.875 0.716 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.281 9.165 3.350 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.431 6.934 2.134 1.00 0.00 H new