USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 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 7 LYS NZ :NH3+ 166:sc= -0.0303 (180deg=-0.223) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.19 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.656 X(o=-0.66,f=-0.26) USER MOD Single : A 40 CYS SG : rot 180:sc= -2.55! USER MOD Single : A 41 HIS : no HD1:sc= -1.61 X(o=-1.6,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 -6.731 -29.088 7.059 1.00 0.00 N ATOM 61 CA GLY A 4 -6.993 -27.664 6.927 1.00 0.00 C ATOM 62 C GLY A 4 -6.610 -26.893 8.177 1.00 0.00 C ATOM 63 O GLY A 4 -6.082 -25.785 8.100 1.00 0.00 O ATOM 0 HA2 GLY A 4 -6.437 -27.271 6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.051 -27.509 6.716 1.00 0.00 H new ATOM 67 N ARG A 5 -6.851 -27.501 9.333 1.00 0.00 N ATOM 68 CA ARG A 5 -6.520 -26.883 10.610 1.00 0.00 C ATOM 69 C ARG A 5 -5.024 -26.980 10.906 1.00 0.00 C ATOM 70 O ARG A 5 -4.540 -26.425 11.888 1.00 0.00 O ATOM 71 CB ARG A 5 -7.348 -27.518 11.741 1.00 0.00 C ATOM 72 CG ARG A 5 -7.237 -29.038 11.849 1.00 0.00 C ATOM 73 CD ARG A 5 -5.984 -29.480 12.591 1.00 0.00 C ATOM 74 NE ARG A 5 -5.937 -28.951 13.952 1.00 0.00 N ATOM 75 CZ ARG A 5 -4.919 -29.139 14.791 1.00 0.00 C ATOM 76 NH1 ARG A 5 -3.893 -29.902 14.439 1.00 0.00 N ATOM 77 NH2 ARG A 5 -4.937 -28.576 15.993 1.00 0.00 N ATOM 0 H ARG A 5 -7.276 -28.425 9.411 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.771 -25.824 10.549 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.038 -27.078 12.689 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.396 -27.255 11.595 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.116 -29.428 12.363 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.235 -29.471 10.849 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.948 -30.569 12.624 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.102 -29.148 12.043 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.733 -28.404 14.280 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.880 -30.348 13.522 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.116 -30.042 15.085 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.730 -28.000 16.274 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.158 -28.720 16.635 1.00 0.00 H new ATOM 91 N TRP A 6 -4.300 -27.690 10.053 1.00 0.00 N ATOM 92 CA TRP A 6 -2.861 -27.850 10.216 1.00 0.00 C ATOM 93 C TRP A 6 -2.129 -26.820 9.361 1.00 0.00 C ATOM 94 O TRP A 6 -1.099 -26.278 9.758 1.00 0.00 O ATOM 95 CB TRP A 6 -2.442 -29.271 9.822 1.00 0.00 C ATOM 96 CG TRP A 6 -1.000 -29.588 10.089 1.00 0.00 C ATOM 97 CD1 TRP A 6 0.064 -29.335 9.270 1.00 0.00 C ATOM 98 CD2 TRP A 6 -0.466 -30.240 11.249 1.00 0.00 C ATOM 99 NE1 TRP A 6 1.225 -29.780 9.852 1.00 0.00 N ATOM 100 CE2 TRP A 6 0.927 -30.338 11.068 1.00 0.00 C ATOM 101 CE3 TRP A 6 -1.029 -30.746 12.425 1.00 0.00 C ATOM 102 CZ2 TRP A 6 1.762 -30.922 12.017 1.00 0.00 C ATOM 103 CZ3 TRP A 6 -0.198 -31.326 13.365 1.00 0.00 C ATOM 104 CH2 TRP A 6 1.183 -31.408 13.158 1.00 0.00 C ATOM 0 H TRP A 6 -4.686 -28.166 9.238 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.597 -27.690 11.261 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.064 -29.984 10.363 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.643 -29.415 8.760 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.001 -28.855 8.305 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.158 -29.707 9.446 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.094 -30.685 12.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.828 -30.989 11.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.622 -31.723 14.275 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.805 -31.864 13.914 1.00 0.00 H new ATOM 115 N LYS A 7 -2.689 -26.537 8.192 1.00 0.00 N ATOM 116 CA LYS A 7 -2.104 -25.566 7.275 1.00 0.00 C ATOM 117 C LYS A 7 -2.559 -24.151 7.619 1.00 0.00 C ATOM 118 O LYS A 7 -2.425 -23.226 6.817 1.00 0.00 O ATOM 119 CB LYS A 7 -2.483 -25.901 5.833 1.00 0.00 C ATOM 120 CG LYS A 7 -1.968 -27.257 5.370 1.00 0.00 C ATOM 121 CD LYS A 7 -2.391 -27.573 3.940 1.00 0.00 C ATOM 122 CE LYS A 7 -1.714 -26.661 2.927 1.00 0.00 C ATOM 123 NZ LYS A 7 -0.236 -26.827 2.920 1.00 0.00 N ATOM 0 H LYS A 7 -3.550 -26.967 7.855 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.020 -25.614 7.377 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.569 -25.881 5.737 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.090 -25.127 5.173 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.880 -27.274 5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.341 -28.033 6.038 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.148 -28.611 3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.473 -27.472 3.852 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.106 -26.872 1.932 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.960 -25.624 3.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.160 -26.376 2.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.167 -26.382 3.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.000 -27.840 2.915 1.00 0.00 H new ATOM 137 N VAL A 8 -3.084 -23.991 8.826 1.00 0.00 N ATOM 138 CA VAL A 8 -3.556 -22.696 9.300 1.00 0.00 C ATOM 139 C VAL A 8 -2.376 -21.755 9.555 1.00 0.00 C ATOM 140 O VAL A 8 -2.539 -20.537 9.626 1.00 0.00 O ATOM 141 CB VAL A 8 -4.402 -22.846 10.588 1.00 0.00 C ATOM 142 CG1 VAL A 8 -3.543 -23.293 11.763 1.00 0.00 C ATOM 143 CG2 VAL A 8 -5.130 -21.550 10.911 1.00 0.00 C ATOM 0 H VAL A 8 -3.195 -24.748 9.500 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.189 -22.268 8.523 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.148 -23.620 10.408 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.165 -23.389 12.653 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.086 -24.256 11.534 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.762 -22.554 11.945 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.718 -21.680 11.820 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.403 -20.752 11.060 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.792 -21.289 10.085 1.00 0.00 H new ATOM 153 N ARG A 9 -1.178 -22.327 9.662 1.00 0.00 N ATOM 154 CA ARG A 9 0.027 -21.547 9.872 1.00 0.00 C ATOM 155 C ARG A 9 0.278 -20.638 8.672 1.00 0.00 C ATOM 156 O ARG A 9 0.809 -19.536 8.810 1.00 0.00 O ATOM 157 CB ARG A 9 1.217 -22.480 10.103 1.00 0.00 C ATOM 158 CG ARG A 9 2.525 -21.746 10.311 1.00 0.00 C ATOM 159 CD ARG A 9 3.685 -22.704 10.526 1.00 0.00 C ATOM 160 NE ARG A 9 3.992 -23.485 9.326 1.00 0.00 N ATOM 161 CZ ARG A 9 4.718 -24.603 9.331 1.00 0.00 C ATOM 162 NH1 ARG A 9 5.168 -25.102 10.475 1.00 0.00 N ATOM 163 NH2 ARG A 9 4.992 -25.223 8.192 1.00 0.00 N ATOM 0 H ARG A 9 -1.022 -23.333 9.606 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.100 -20.922 10.756 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.016 -23.104 10.974 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.316 -23.149 9.248 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.730 -21.117 9.445 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.437 -21.084 11.172 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.568 -22.140 10.825 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.447 -23.381 11.346 1.00 0.00 H new ATOM 0 HE ARG A 9 3.628 -23.154 8.432 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.959 -24.630 11.355 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.723 -25.958 10.475 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.647 -24.845 7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.548 -26.078 8.198 1.00 0.00 H new ATOM 177 N ALA A 10 -0.132 -21.104 7.496 1.00 0.00 N ATOM 178 CA ALA A 10 -0.020 -20.317 6.277 1.00 0.00 C ATOM 179 C ALA A 10 -0.905 -19.078 6.356 1.00 0.00 C ATOM 180 O ALA A 10 -0.569 -18.028 5.806 1.00 0.00 O ATOM 181 CB ALA A 10 -0.389 -21.158 5.063 1.00 0.00 C ATOM 0 H ALA A 10 -0.546 -22.027 7.364 1.00 0.00 H new ATOM 0 HA ALA A 10 1.016 -19.994 6.171 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.300 -20.553 4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.283 -22.013 4.995 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.415 -21.511 5.163 1.00 0.00 H new ATOM 187 N SER A 11 -2.031 -19.202 7.050 1.00 0.00 N ATOM 188 CA SER A 11 -2.944 -18.082 7.232 1.00 0.00 C ATOM 189 C SER A 11 -2.297 -17.007 8.102 1.00 0.00 C ATOM 190 O SER A 11 -2.351 -15.819 7.781 1.00 0.00 O ATOM 191 CB SER A 11 -4.251 -18.563 7.865 1.00 0.00 C ATOM 192 OG SER A 11 -4.815 -19.637 7.128 1.00 0.00 O ATOM 0 H SER A 11 -2.333 -20.068 7.496 1.00 0.00 H new ATOM 0 HA SER A 11 -3.167 -17.651 6.256 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.066 -18.881 8.891 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.961 -17.737 7.910 1.00 0.00 H new ATOM 0 HG SER A 11 -5.648 -19.925 7.556 1.00 0.00 H new ATOM 198 N PHE A 12 -1.664 -17.431 9.192 1.00 0.00 N ATOM 199 CA PHE A 12 -0.964 -16.503 10.075 1.00 0.00 C ATOM 200 C PHE A 12 0.237 -15.896 9.369 1.00 0.00 C ATOM 201 O PHE A 12 0.573 -14.734 9.588 1.00 0.00 O ATOM 202 CB PHE A 12 -0.513 -17.198 11.359 1.00 0.00 C ATOM 203 CG PHE A 12 -1.646 -17.538 12.285 1.00 0.00 C ATOM 204 CD1 PHE A 12 -2.070 -16.629 13.239 1.00 0.00 C ATOM 205 CD2 PHE A 12 -2.289 -18.762 12.199 1.00 0.00 C ATOM 206 CE1 PHE A 12 -3.114 -16.933 14.090 1.00 0.00 C ATOM 207 CE2 PHE A 12 -3.333 -19.072 13.048 1.00 0.00 C ATOM 208 CZ PHE A 12 -3.746 -18.156 13.996 1.00 0.00 C ATOM 0 H PHE A 12 -1.621 -18.407 9.484 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.661 -15.708 10.339 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.021 -18.112 11.100 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.193 -16.554 11.883 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.578 -15.671 13.319 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.970 -19.482 11.460 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.436 -16.214 14.829 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.826 -20.030 12.971 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.562 -18.397 14.662 1.00 0.00 H new ATOM 218 N PHE A 13 0.874 -16.692 8.521 1.00 0.00 N ATOM 219 CA PHE A 13 2.006 -16.230 7.732 1.00 0.00 C ATOM 220 C PHE A 13 1.562 -15.148 6.749 1.00 0.00 C ATOM 221 O PHE A 13 2.291 -14.185 6.491 1.00 0.00 O ATOM 222 CB PHE A 13 2.637 -17.408 6.986 1.00 0.00 C ATOM 223 CG PHE A 13 3.859 -17.044 6.193 1.00 0.00 C ATOM 224 CD1 PHE A 13 3.831 -17.047 4.808 1.00 0.00 C ATOM 225 CD2 PHE A 13 5.038 -16.700 6.835 1.00 0.00 C ATOM 226 CE1 PHE A 13 4.954 -16.712 4.078 1.00 0.00 C ATOM 227 CE2 PHE A 13 6.164 -16.365 6.111 1.00 0.00 C ATOM 228 CZ PHE A 13 6.122 -16.372 4.731 1.00 0.00 C ATOM 0 H PHE A 13 0.623 -17.668 8.362 1.00 0.00 H new ATOM 0 HA PHE A 13 2.751 -15.800 8.401 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.901 -18.182 7.707 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.895 -17.839 6.314 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.920 -17.315 4.293 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.076 -16.694 7.914 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.919 -16.716 2.999 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.077 -16.098 6.623 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.003 -16.112 4.162 1.00 0.00 H new ATOM 238 N LYS A 14 0.359 -15.305 6.212 1.00 0.00 N ATOM 239 CA LYS A 14 -0.205 -14.313 5.310 1.00 0.00 C ATOM 240 C LYS A 14 -0.511 -13.030 6.075 1.00 0.00 C ATOM 241 O LYS A 14 -0.184 -11.938 5.622 1.00 0.00 O ATOM 242 CB LYS A 14 -1.473 -14.847 4.637 1.00 0.00 C ATOM 243 CG LYS A 14 -2.032 -13.914 3.574 1.00 0.00 C ATOM 244 CD LYS A 14 -3.270 -14.493 2.908 1.00 0.00 C ATOM 245 CE LYS A 14 -3.797 -13.562 1.827 1.00 0.00 C ATOM 246 NZ LYS A 14 -5.032 -14.084 1.188 1.00 0.00 N ATOM 0 H LYS A 14 -0.243 -16.109 6.386 1.00 0.00 H new ATOM 0 HA LYS A 14 0.526 -14.097 4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.255 -15.814 4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.235 -15.017 5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.279 -12.954 4.027 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.269 -13.724 2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.032 -15.463 2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.044 -14.661 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.001 -12.583 2.261 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.029 -13.420 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.354 -13.417 0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.833 -15.006 0.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.775 -14.195 1.907 1.00 0.00 H new ATOM 260 N GLU A 15 -1.111 -13.178 7.252 1.00 0.00 N ATOM 261 CA GLU A 15 -1.426 -12.038 8.109 1.00 0.00 C ATOM 262 C GLU A 15 -0.156 -11.348 8.601 1.00 0.00 C ATOM 263 O GLU A 15 -0.154 -10.145 8.874 1.00 0.00 O ATOM 264 CB GLU A 15 -2.261 -12.490 9.309 1.00 0.00 C ATOM 265 CG GLU A 15 -3.675 -12.906 8.946 1.00 0.00 C ATOM 266 CD GLU A 15 -4.459 -11.778 8.313 1.00 0.00 C ATOM 267 OE1 GLU A 15 -4.766 -11.860 7.107 1.00 0.00 O ATOM 268 OE2 GLU A 15 -4.769 -10.794 9.020 1.00 0.00 O ATOM 0 H GLU A 15 -1.390 -14.081 7.636 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.999 -11.326 7.516 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.759 -13.326 9.795 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.306 -11.679 10.036 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.638 -13.751 8.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.193 -13.247 9.842 1.00 0.00 H new ATOM 469 N VAL A 30 -11.654 -3.429 0.594 1.00 0.00 N ATOM 470 CA VAL A 30 -12.754 -2.895 -0.179 1.00 0.00 C ATOM 471 C VAL A 30 -13.033 -1.477 0.268 1.00 0.00 C ATOM 472 O VAL A 30 -13.666 -1.251 1.299 1.00 0.00 O ATOM 473 CB VAL A 30 -14.031 -3.742 0.003 1.00 0.00 C ATOM 474 CG1 VAL A 30 -15.133 -3.276 -0.934 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.733 -5.219 -0.199 1.00 0.00 C ATOM 0 HA VAL A 30 -12.474 -2.917 -1.232 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.383 -3.605 1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -16.021 -3.890 -0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.373 -2.234 -0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.796 -3.370 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.648 -5.796 -0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.347 -5.378 -1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.990 -5.543 0.530 1.00 0.00 H new ATOM 485 N CYS A 31 -12.523 -0.533 -0.492 1.00 0.00 N ATOM 486 CA CYS A 31 -12.697 0.873 -0.185 1.00 0.00 C ATOM 487 C CYS A 31 -13.916 1.443 -0.888 1.00 0.00 C ATOM 488 O CYS A 31 -14.013 1.400 -2.115 1.00 0.00 O ATOM 489 CB CYS A 31 -11.445 1.655 -0.569 1.00 0.00 C ATOM 490 SG CYS A 31 -10.681 1.121 -2.121 1.00 0.00 S ATOM 0 H CYS A 31 -11.979 -0.715 -1.335 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.857 0.968 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.701 2.712 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.713 1.563 0.233 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.629 1.847 -2.359 1.00 0.00 H new ATOM 496 N VAL A 32 -14.854 1.968 -0.109 1.00 0.00 N ATOM 497 CA VAL A 32 -16.032 2.606 -0.679 1.00 0.00 C ATOM 498 C VAL A 32 -16.259 3.946 -0.001 1.00 0.00 C ATOM 499 O VAL A 32 -15.807 4.165 1.124 1.00 0.00 O ATOM 500 CB VAL A 32 -17.314 1.738 -0.553 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.072 0.326 -1.062 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.826 1.708 0.875 1.00 0.00 C ATOM 0 H VAL A 32 -14.822 1.965 0.910 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.840 2.739 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.081 2.200 -1.175 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.986 -0.259 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.778 0.363 -2.111 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.278 -0.140 -0.479 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.724 1.092 0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -17.060 1.289 1.527 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -18.063 2.722 1.198 1.00 0.00 H new ATOM 512 N TYR A 33 -16.944 4.843 -0.680 1.00 0.00 N ATOM 513 CA TYR A 33 -17.201 6.160 -0.132 1.00 0.00 C ATOM 514 C TYR A 33 -18.516 6.153 0.622 1.00 0.00 C ATOM 515 O TYR A 33 -19.582 6.406 0.060 1.00 0.00 O ATOM 516 CB TYR A 33 -17.199 7.217 -1.235 1.00 0.00 C ATOM 517 CG TYR A 33 -15.898 7.247 -2.007 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.864 6.980 -3.370 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.697 7.519 -1.363 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.673 6.986 -4.066 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.504 7.530 -2.053 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.497 7.260 -3.404 1.00 0.00 C ATOM 523 OH TYR A 33 -12.307 7.264 -4.095 1.00 0.00 O ATOM 0 H TYR A 33 -17.332 4.685 -1.610 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.404 6.416 0.566 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -18.021 7.021 -1.923 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.379 8.198 -0.794 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -16.784 6.764 -3.893 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.699 7.725 -0.303 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -14.663 6.777 -5.125 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.580 7.749 -1.538 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.573 7.476 -3.481 1.00 0.00 H new ATOM 533 N ARG A 34 -18.422 5.846 1.901 1.00 0.00 N ATOM 534 CA ARG A 34 -19.582 5.719 2.751 1.00 0.00 C ATOM 535 C ARG A 34 -19.799 7.022 3.502 1.00 0.00 C ATOM 536 O ARG A 34 -19.095 7.312 4.474 1.00 0.00 O ATOM 537 CB ARG A 34 -19.377 4.569 3.737 1.00 0.00 C ATOM 538 CG ARG A 34 -20.635 4.168 4.480 1.00 0.00 C ATOM 539 CD ARG A 34 -21.582 3.386 3.586 1.00 0.00 C ATOM 540 NE ARG A 34 -22.889 3.196 4.211 1.00 0.00 N ATOM 541 CZ ARG A 34 -23.689 2.157 3.978 1.00 0.00 C ATOM 542 NH1 ARG A 34 -23.292 1.165 3.193 1.00 0.00 N ATOM 543 NH2 ARG A 34 -24.884 2.103 4.550 1.00 0.00 N ATOM 0 H ARG A 34 -17.536 5.678 2.378 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.461 5.505 2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.994 3.703 3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.614 4.855 4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.370 3.564 5.348 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.138 5.060 4.854 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -21.705 3.912 2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -21.145 2.414 3.356 1.00 0.00 H new ATOM 0 HE ARG A 34 -23.210 3.906 4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -22.368 1.194 2.762 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -23.911 0.373 3.020 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -25.189 2.856 5.167 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -25.499 1.308 4.373 1.00 0.00 H new ATOM 557 N ASN A 35 -20.754 7.815 3.028 1.00 0.00 N ATOM 558 CA ASN A 35 -21.053 9.114 3.622 1.00 0.00 C ATOM 559 C ASN A 35 -19.836 10.030 3.506 1.00 0.00 C ATOM 560 O ASN A 35 -19.454 10.724 4.447 1.00 0.00 O ATOM 561 CB ASN A 35 -21.489 8.943 5.087 1.00 0.00 C ATOM 562 CG ASN A 35 -22.115 10.193 5.678 1.00 0.00 C ATOM 563 OD1 ASN A 35 -23.319 10.419 5.545 1.00 0.00 O ATOM 564 ND2 ASN A 35 -21.310 11.005 6.342 1.00 0.00 N ATOM 0 H ASN A 35 -21.339 7.578 2.227 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.879 9.576 3.082 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -22.203 8.122 5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -20.623 8.661 5.686 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -21.680 11.855 6.767 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -20.319 10.781 6.429 1.00 0.00 H new ATOM 571 N GLY A 36 -19.196 9.997 2.345 1.00 0.00 N ATOM 572 CA GLY A 36 -18.049 10.851 2.107 1.00 0.00 C ATOM 573 C GLY A 36 -16.760 10.274 2.661 1.00 0.00 C ATOM 574 O GLY A 36 -15.672 10.687 2.265 1.00 0.00 O ATOM 0 H GLY A 36 -19.451 9.394 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -17.938 11.012 1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.228 11.827 2.559 1.00 0.00 H new ATOM 578 N VAL A 37 -16.874 9.311 3.568 1.00 0.00 N ATOM 579 CA VAL A 37 -15.698 8.706 4.173 1.00 0.00 C ATOM 580 C VAL A 37 -15.364 7.397 3.477 1.00 0.00 C ATOM 581 O VAL A 37 -16.225 6.543 3.281 1.00 0.00 O ATOM 582 CB VAL A 37 -15.898 8.436 5.677 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.589 8.023 6.331 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.485 9.654 6.371 1.00 0.00 C ATOM 0 H VAL A 37 -17.763 8.936 3.898 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.878 9.414 4.057 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.604 7.612 5.781 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.755 7.838 7.392 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -14.217 7.114 5.858 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.855 8.820 6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.617 9.440 7.432 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.809 10.501 6.253 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.450 9.896 5.927 1.00 0.00 H new ATOM 594 N ARG A 38 -14.109 7.252 3.108 1.00 0.00 N ATOM 595 CA ARG A 38 -13.655 6.086 2.378 1.00 0.00 C ATOM 596 C ARG A 38 -13.333 4.948 3.337 1.00 0.00 C ATOM 597 O ARG A 38 -12.278 4.934 3.972 1.00 0.00 O ATOM 598 CB ARG A 38 -12.422 6.441 1.555 1.00 0.00 C ATOM 599 CG ARG A 38 -11.889 5.293 0.718 1.00 0.00 C ATOM 600 CD ARG A 38 -10.506 5.613 0.188 1.00 0.00 C ATOM 601 NE ARG A 38 -9.552 5.803 1.276 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.511 6.628 1.220 1.00 0.00 C ATOM 603 NH1 ARG A 38 -8.270 7.333 0.122 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.706 6.742 2.266 1.00 0.00 N ATOM 0 H ARG A 38 -13.377 7.935 3.304 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.451 5.759 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.665 7.275 0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.635 6.784 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.852 4.385 1.319 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.566 5.098 -0.113 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.166 4.805 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.548 6.515 -0.423 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.693 5.269 2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.885 7.244 -0.687 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.469 7.964 0.087 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.886 6.198 3.110 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.906 7.374 2.227 1.00 0.00 H new ATOM 618 N VAL A 39 -14.255 4.010 3.450 1.00 0.00 N ATOM 619 CA VAL A 39 -14.074 2.863 4.307 1.00 0.00 C ATOM 620 C VAL A 39 -13.384 1.756 3.540 1.00 0.00 C ATOM 621 O VAL A 39 -13.631 1.572 2.354 1.00 0.00 O ATOM 622 CB VAL A 39 -15.428 2.363 4.853 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.309 3.537 5.216 1.00 0.00 C ATOM 624 CG2 VAL A 39 -16.145 1.456 3.867 1.00 0.00 C ATOM 0 H VAL A 39 -15.145 4.025 2.951 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.454 3.159 5.154 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.221 1.773 5.746 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.262 3.172 5.600 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -15.817 4.139 5.980 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.485 4.147 4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -17.093 1.130 4.296 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -16.334 2.001 2.942 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.524 0.586 3.655 1.00 0.00 H new ATOM 634 N CYS A 40 -12.504 1.044 4.207 1.00 0.00 N ATOM 635 CA CYS A 40 -11.762 -0.019 3.567 1.00 0.00 C ATOM 636 C CYS A 40 -11.779 -1.265 4.437 1.00 0.00 C ATOM 637 O CYS A 40 -11.182 -1.292 5.512 1.00 0.00 O ATOM 638 CB CYS A 40 -10.322 0.414 3.320 1.00 0.00 C ATOM 639 SG CYS A 40 -10.147 2.048 2.562 1.00 0.00 S ATOM 0 H CYS A 40 -12.284 1.182 5.193 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.234 -0.243 2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.787 0.409 4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -9.840 -0.323 2.678 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.886 2.318 2.398 1.00 0.00 H new ATOM 645 N HIS A 41 -12.463 -2.289 3.970 1.00 0.00 N ATOM 646 CA HIS A 41 -12.559 -3.540 4.715 1.00 0.00 C ATOM 647 C HIS A 41 -11.928 -4.680 3.954 1.00 0.00 C ATOM 648 O HIS A 41 -12.090 -4.804 2.745 1.00 0.00 O ATOM 649 CB HIS A 41 -14.004 -3.899 5.074 1.00 0.00 C ATOM 650 CG HIS A 41 -14.993 -3.834 3.945 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.628 -4.947 3.447 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.477 -2.785 3.239 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.454 -4.590 2.486 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.385 -3.282 2.339 1.00 0.00 N ATOM 0 H HIS A 41 -12.962 -2.286 3.080 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.012 -3.382 5.644 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.016 -4.908 5.485 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.339 -3.228 5.865 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.199 -1.749 3.362 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -17.082 -5.257 1.914 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.919 -2.731 1.667 1.00 0.00 H new