USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 156 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0348 X(o=-0.035,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -4.423 4.929 -7.787 1.00 0.00 N ATOM 58 CA VAL A 4 -4.783 4.217 -6.572 1.00 0.00 C ATOM 59 C VAL A 4 -3.560 3.436 -6.107 1.00 0.00 C ATOM 60 O VAL A 4 -3.498 2.931 -4.987 1.00 0.00 O ATOM 61 CB VAL A 4 -5.964 3.252 -6.796 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.630 2.237 -7.878 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.340 2.554 -5.497 1.00 0.00 C ATOM 0 HA VAL A 4 -5.099 4.939 -5.819 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.823 3.834 -7.130 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.477 1.565 -8.021 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.418 2.757 -8.812 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.755 1.660 -7.578 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.175 1.877 -5.676 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.486 1.986 -5.129 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.629 3.298 -4.754 1.00 0.00 H new ATOM 73 N PHE A 5 -2.579 3.372 -7.009 1.00 0.00 N ATOM 74 CA PHE A 5 -1.315 2.700 -6.784 1.00 0.00 C ATOM 75 C PHE A 5 -0.731 3.040 -5.423 1.00 0.00 C ATOM 76 O PHE A 5 0.005 2.251 -4.830 1.00 0.00 O ATOM 77 CB PHE A 5 -0.351 3.107 -7.900 1.00 0.00 C ATOM 78 CG PHE A 5 0.940 2.340 -7.900 1.00 0.00 C ATOM 79 CD1 PHE A 5 2.019 2.774 -7.147 1.00 0.00 C ATOM 80 CD2 PHE A 5 1.074 1.184 -8.651 1.00 0.00 C ATOM 81 CE1 PHE A 5 3.208 2.070 -7.144 1.00 0.00 C ATOM 82 CE2 PHE A 5 2.260 0.475 -8.653 1.00 0.00 C ATOM 83 CZ PHE A 5 3.329 0.918 -7.898 1.00 0.00 C ATOM 0 H PHE A 5 -2.651 3.797 -7.933 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.476 1.622 -6.796 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.845 2.968 -8.862 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.130 4.170 -7.806 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.930 3.673 -6.555 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.241 0.832 -9.242 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.042 2.420 -6.553 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.351 -0.424 -9.244 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.257 0.365 -7.897 1.00 0.00 H new ATOM 93 N LYS A 6 -1.075 4.213 -4.938 1.00 0.00 N ATOM 94 CA LYS A 6 -0.604 4.674 -3.640 1.00 0.00 C ATOM 95 C LYS A 6 -1.220 3.834 -2.532 1.00 0.00 C ATOM 96 O LYS A 6 -0.552 3.482 -1.559 1.00 0.00 O ATOM 97 CB LYS A 6 -0.947 6.151 -3.436 1.00 0.00 C ATOM 98 CG LYS A 6 -0.028 6.859 -2.453 1.00 0.00 C ATOM 99 CD LYS A 6 -0.735 7.150 -1.138 1.00 0.00 C ATOM 100 CE LYS A 6 -0.036 8.255 -0.360 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.883 9.474 -0.244 1.00 0.00 N ATOM 0 H LYS A 6 -1.683 4.873 -5.423 1.00 0.00 H new ATOM 0 HA LYS A 6 0.480 4.564 -3.606 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.900 6.662 -4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.975 6.231 -3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.851 6.242 -2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.325 7.792 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.767 7.440 -1.335 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.768 6.244 -0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.217 7.893 0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.901 8.510 -0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.371 10.203 0.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.104 9.835 -1.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.767 9.237 0.251 1.00 0.00 H new ATOM 115 N ARG A 7 -2.496 3.501 -2.693 1.00 0.00 N ATOM 116 CA ARG A 7 -3.195 2.686 -1.712 1.00 0.00 C ATOM 117 C ARG A 7 -2.538 1.316 -1.608 1.00 0.00 C ATOM 118 O ARG A 7 -2.465 0.730 -0.528 1.00 0.00 O ATOM 119 CB ARG A 7 -4.669 2.532 -2.093 1.00 0.00 C ATOM 120 CG ARG A 7 -5.589 3.502 -1.369 1.00 0.00 C ATOM 121 CD ARG A 7 -5.941 3.007 0.025 1.00 0.00 C ATOM 122 NE ARG A 7 -7.384 2.986 0.251 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.189 2.017 -0.181 1.00 0.00 C ATOM 124 NH1 ARG A 7 -7.697 0.991 -0.865 1.00 0.00 N ATOM 125 NH2 ARG A 7 -9.489 2.074 0.071 1.00 0.00 N ATOM 0 H ARG A 7 -3.064 3.783 -3.492 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.137 3.184 -0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.775 2.677 -3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.987 1.512 -1.876 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.107 4.477 -1.298 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.502 3.639 -1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.537 2.004 0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.467 3.649 0.768 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.800 3.759 0.770 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.697 0.942 -1.062 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.319 0.252 -1.193 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.873 2.860 0.596 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.106 1.332 -0.260 1.00 0.00 H new ATOM 139 N LEU A 8 -2.051 0.814 -2.741 1.00 0.00 N ATOM 140 CA LEU A 8 -1.389 -0.482 -2.772 1.00 0.00 C ATOM 141 C LEU A 8 -0.128 -0.449 -1.919 1.00 0.00 C ATOM 142 O LEU A 8 0.162 -1.394 -1.185 1.00 0.00 O ATOM 143 CB LEU A 8 -1.047 -0.875 -4.213 1.00 0.00 C ATOM 144 CG LEU A 8 -1.723 -2.152 -4.713 1.00 0.00 C ATOM 145 CD1 LEU A 8 -3.236 -2.031 -4.610 1.00 0.00 C ATOM 146 CD2 LEU A 8 -1.307 -2.448 -6.146 1.00 0.00 C ATOM 0 H LEU A 8 -2.103 1.285 -3.644 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.069 -1.229 -2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.324 -0.053 -4.873 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.033 -0.998 -4.293 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.402 -2.981 -4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.700 -2.949 -4.970 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.518 -1.866 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.576 -1.191 -5.216 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.797 -3.360 -6.486 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.599 -1.618 -6.789 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.226 -2.579 -6.191 1.00 0.00 H new ATOM 158 N GLU A 9 0.612 0.652 -2.008 1.00 0.00 N ATOM 159 CA GLU A 9 1.831 0.807 -1.228 1.00 0.00 C ATOM 160 C GLU A 9 1.491 0.927 0.250 1.00 0.00 C ATOM 161 O GLU A 9 2.262 0.507 1.113 1.00 0.00 O ATOM 162 CB GLU A 9 2.614 2.036 -1.692 1.00 0.00 C ATOM 163 CG GLU A 9 3.236 1.876 -3.070 1.00 0.00 C ATOM 164 CD GLU A 9 3.939 3.134 -3.542 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.394 4.236 -3.321 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.033 3.017 -4.132 1.00 0.00 O ATOM 0 H GLU A 9 0.389 1.445 -2.610 1.00 0.00 H new ATOM 0 HA GLU A 9 2.455 -0.074 -1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.948 2.899 -1.701 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.402 2.249 -0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.949 1.052 -3.049 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.459 1.608 -3.786 1.00 0.00 H new ATOM 173 N LYS A 10 0.320 1.490 0.535 1.00 0.00 N ATOM 174 CA LYS A 10 -0.130 1.647 1.909 1.00 0.00 C ATOM 175 C LYS A 10 -0.474 0.288 2.500 1.00 0.00 C ATOM 176 O LYS A 10 -0.267 0.044 3.689 1.00 0.00 O ATOM 177 CB LYS A 10 -1.345 2.578 1.971 1.00 0.00 C ATOM 178 CG LYS A 10 -1.134 3.794 2.860 1.00 0.00 C ATOM 179 CD LYS A 10 -0.824 5.036 2.041 1.00 0.00 C ATOM 180 CE LYS A 10 -0.420 6.202 2.929 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.603 6.946 3.441 1.00 0.00 N ATOM 0 H LYS A 10 -0.330 1.843 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 10 0.675 2.093 2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.588 2.913 0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.205 2.016 2.336 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.027 3.966 3.460 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.316 3.601 3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.021 4.818 1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.698 5.312 1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.167 5.832 3.769 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.221 6.881 2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.285 7.733 4.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.150 7.321 2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.202 6.304 3.999 1.00 0.00 H new ATOM 195 N LEU A 11 -0.991 -0.602 1.656 1.00 0.00 N ATOM 196 CA LEU A 11 -1.350 -1.943 2.094 1.00 0.00 C ATOM 197 C LEU A 11 -0.103 -2.758 2.403 1.00 0.00 C ATOM 198 O LEU A 11 -0.152 -3.728 3.159 1.00 0.00 O ATOM 199 CB LEU A 11 -2.195 -2.649 1.032 1.00 0.00 C ATOM 200 CG LEU A 11 -2.690 -4.044 1.422 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.096 -4.279 0.892 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.738 -5.111 0.902 1.00 0.00 C ATOM 0 H LEU A 11 -1.169 -0.417 0.669 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.941 -1.856 3.005 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.058 -2.025 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.608 -2.731 0.117 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.718 -4.108 2.510 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.431 -5.276 1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.772 -3.534 1.311 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.094 -4.196 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.105 -6.097 1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.679 -5.047 -0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.748 -4.954 1.329 1.00 0.00 H new ATOM 214 N PHE A 12 1.015 -2.346 1.824 1.00 0.00 N ATOM 215 CA PHE A 12 2.283 -3.026 2.046 1.00 0.00 C ATOM 216 C PHE A 12 2.828 -2.674 3.423 1.00 0.00 C ATOM 217 O PHE A 12 3.423 -3.511 4.100 1.00 0.00 O ATOM 218 CB PHE A 12 3.293 -2.646 0.961 1.00 0.00 C ATOM 219 CG PHE A 12 3.958 -3.831 0.319 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.559 -4.810 1.094 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.981 -3.965 -1.060 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.170 -5.900 0.505 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.591 -5.053 -1.655 1.00 0.00 C ATOM 224 CZ PHE A 12 5.187 -6.022 -0.871 1.00 0.00 C ATOM 0 H PHE A 12 1.070 -1.544 1.197 1.00 0.00 H new ATOM 0 HA PHE A 12 2.116 -4.102 1.997 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.786 -2.063 0.192 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.057 -2.002 1.397 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.550 -4.720 2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.517 -3.210 -1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.634 -6.657 1.120 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.602 -5.146 -2.731 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.665 -6.873 -1.333 1.00 0.00 H new ATOM 234 N SER A 13 2.605 -1.431 3.838 1.00 0.00 N ATOM 235 CA SER A 13 3.058 -0.977 5.143 1.00 0.00 C ATOM 236 C SER A 13 2.294 -1.703 6.242 1.00 0.00 C ATOM 237 O SER A 13 2.819 -1.931 7.332 1.00 0.00 O ATOM 238 CB SER A 13 2.870 0.535 5.281 1.00 0.00 C ATOM 239 OG SER A 13 3.625 1.235 4.307 1.00 0.00 O ATOM 0 H SER A 13 2.115 -0.724 3.290 1.00 0.00 H new ATOM 0 HA SER A 13 4.120 -1.203 5.240 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.814 0.784 5.175 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.174 0.853 6.278 1.00 0.00 H new ATOM 0 HG SER A 13 3.486 2.199 4.416 1.00 0.00 H new ATOM 245 N LYS A 14 1.052 -2.075 5.942 1.00 0.00 N ATOM 246 CA LYS A 14 0.221 -2.788 6.900 1.00 0.00 C ATOM 247 C LYS A 14 0.792 -4.175 7.164 1.00 0.00 C ATOM 248 O LYS A 14 0.688 -4.699 8.273 1.00 0.00 O ATOM 249 CB LYS A 14 -1.215 -2.901 6.384 1.00 0.00 C ATOM 250 CG LYS A 14 -2.055 -1.662 6.646 1.00 0.00 C ATOM 251 CD LYS A 14 -3.046 -1.412 5.521 1.00 0.00 C ATOM 252 CE LYS A 14 -4.170 -0.489 5.964 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.380 -1.248 6.384 1.00 0.00 N ATOM 0 H LYS A 14 0.602 -1.894 5.045 1.00 0.00 H new ATOM 0 HA LYS A 14 0.212 -2.226 7.834 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.193 -3.094 5.312 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.694 -3.760 6.853 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.593 -1.778 7.587 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.403 -0.796 6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.527 -0.973 4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.464 -2.361 5.185 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.825 0.131 6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.430 0.185 5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.123 -0.582 6.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.725 -1.821 5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.139 -1.872 7.180 1.00 0.00 H new ATOM 267 N ILE A 15 1.406 -4.762 6.140 1.00 0.00 N ATOM 268 CA ILE A 15 2.003 -6.083 6.272 1.00 0.00 C ATOM 269 C ILE A 15 3.191 -6.040 7.223 1.00 0.00 C ATOM 270 O ILE A 15 3.383 -6.946 8.033 1.00 0.00 O ATOM 271 CB ILE A 15 2.462 -6.641 4.911 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.326 -6.553 3.889 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.938 -8.078 5.059 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.701 -7.081 2.521 1.00 0.00 C ATOM 0 H ILE A 15 1.502 -4.344 5.215 1.00 0.00 H new ATOM 0 HA ILE A 15 1.234 -6.743 6.674 1.00 0.00 H new ATOM 0 HB ILE A 15 3.296 -6.038 4.552 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.468 -7.112 4.263 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.013 -5.513 3.795 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.259 -8.457 4.089 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.774 -8.114 5.757 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.123 -8.694 5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.848 -6.987 1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.539 -6.507 2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.986 -8.130 2.601 1.00 0.00 H new ATOM 286 N TRP A 16 3.980 -4.974 7.129 1.00 0.00 N ATOM 287 CA TRP A 16 5.140 -4.813 7.995 1.00 0.00 C ATOM 288 C TRP A 16 4.707 -4.460 9.412 1.00 0.00 C ATOM 289 O TRP A 16 5.479 -4.590 10.362 1.00 0.00 O ATOM 290 CB TRP A 16 6.078 -3.737 7.443 1.00 0.00 C ATOM 291 CG TRP A 16 7.200 -4.293 6.619 1.00 0.00 C ATOM 292 CD1 TRP A 16 8.173 -5.155 7.035 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.464 -4.024 5.238 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.026 -5.439 5.997 1.00 0.00 N ATOM 295 CE2 TRP A 16 8.613 -4.757 4.883 1.00 0.00 C ATOM 296 CE3 TRP A 16 6.841 -3.235 4.266 1.00 0.00 C ATOM 297 CZ2 TRP A 16 9.150 -4.723 3.598 1.00 0.00 C ATOM 298 CZ3 TRP A 16 7.376 -3.203 2.992 1.00 0.00 C ATOM 299 CH2 TRP A 16 8.519 -3.943 2.668 1.00 0.00 C ATOM 0 H TRP A 16 3.837 -4.213 6.465 1.00 0.00 H new ATOM 0 HA TRP A 16 5.678 -5.761 8.024 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.501 -3.040 6.835 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.494 -3.167 8.274 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.259 -5.555 8.034 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.836 -6.057 6.047 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.958 -2.661 4.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.033 -5.292 3.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.904 -2.596 2.233 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.911 -3.897 1.663 1.00 0.00 H new ATOM 310 N ASN A 17 3.461 -4.025 9.545 1.00 0.00 N ATOM 311 CA ASN A 17 2.909 -3.666 10.842 1.00 0.00 C ATOM 312 C ASN A 17 2.368 -4.905 11.547 1.00 0.00 C ATOM 313 O ASN A 17 2.385 -4.993 12.774 1.00 0.00 O ATOM 314 CB ASN A 17 1.799 -2.623 10.680 1.00 0.00 C ATOM 315 CG ASN A 17 2.130 -1.314 11.369 1.00 0.00 C ATOM 316 OD1 ASN A 17 2.170 -0.259 10.736 1.00 0.00 O ATOM 317 ND2 ASN A 17 2.371 -1.376 12.673 1.00 0.00 N ATOM 0 H ASN A 17 2.812 -3.912 8.766 1.00 0.00 H new ATOM 0 HA ASN A 17 3.705 -3.236 11.450 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.629 -2.439 9.619 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.869 -3.020 11.088 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.600 -0.527 13.190 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.327 -2.272 13.158 1.00 0.00 H new ATOM 324 N ASP A 18 1.894 -5.865 10.756 1.00 0.00 N ATOM 325 CA ASP A 18 1.354 -7.105 11.299 1.00 0.00 C ATOM 326 C ASP A 18 2.468 -8.115 11.555 1.00 0.00 C ATOM 327 O ASP A 18 2.350 -8.976 12.428 1.00 0.00 O ATOM 328 CB ASP A 18 0.320 -7.699 10.341 1.00 0.00 C ATOM 329 CG ASP A 18 -0.939 -6.858 10.255 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.880 -5.662 10.609 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.985 -7.397 9.834 1.00 0.00 O ATOM 0 H ASP A 18 1.874 -5.806 9.738 1.00 0.00 H new ATOM 0 HA ASP A 18 0.869 -6.877 12.248 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.760 -7.792 9.348 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.060 -8.705 10.670 1.00 0.00 H new ATOM 336 N LYS A 19 3.551 -8.006 10.790 1.00 0.00 N ATOM 337 CA LYS A 19 4.685 -8.912 10.938 1.00 0.00 C ATOM 338 C LYS A 19 5.417 -8.656 12.251 1.00 0.00 C ATOM 339 O LYS A 19 5.918 -9.583 12.886 1.00 0.00 O ATOM 340 CB LYS A 19 5.650 -8.750 9.762 1.00 0.00 C ATOM 341 CG LYS A 19 6.822 -9.719 9.800 1.00 0.00 C ATOM 342 CD LYS A 19 6.653 -10.840 8.786 1.00 0.00 C ATOM 343 CE LYS A 19 5.761 -11.947 9.323 1.00 0.00 C ATOM 344 NZ LYS A 19 4.919 -12.550 8.253 1.00 0.00 N ATOM 0 H LYS A 19 3.667 -7.300 10.063 1.00 0.00 H new ATOM 0 HA LYS A 19 4.304 -9.933 10.948 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.102 -8.892 8.831 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.033 -7.729 9.755 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.747 -9.180 9.597 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.913 -10.143 10.800 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.224 -10.439 7.867 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.630 -11.250 8.530 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.378 -12.721 9.779 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.119 -11.547 10.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.325 -13.301 8.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.312 -11.817 7.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.531 -12.954 7.516 1.00 0.00 H new