USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 180 hydrogens (7 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 NoAdj-H: A 2 DAL H2 : A 2 DAL N : A 1 VAL C :(H bumps) USER MOD NoAdj-H: A 2 DAL H : A 2 DAL N : A 1 VAL C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -118:sc= -1.28 (180deg=-1.75) USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= 1.18 (180deg=0.208) USER MOD Single : A 8 ASN : amide:sc= -1.21 K(o=-1.2,f=-13!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 21 SER OG : rot -76:sc= -5.84! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.149 1.083 1.777 1.00 0.00 N ATOM 2 CA VAL A 1 9.031 1.251 0.804 1.00 0.00 C ATOM 3 C VAL A 1 7.751 1.607 1.570 1.00 0.00 C ATOM 4 O VAL A 1 7.719 1.553 2.788 1.00 0.00 O ATOM 5 CB VAL A 1 8.874 -0.105 0.090 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.165 -0.467 -0.655 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.546 -1.212 1.100 1.00 0.00 C ATOM 0 H1 VAL A 1 10.887 1.790 1.584 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.790 1.213 2.744 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.551 0.129 1.682 1.00 0.00 H new ATOM 0 HA VAL A 1 9.226 2.046 0.085 1.00 0.00 H new ATOM 0 HB VAL A 1 8.055 -0.018 -0.624 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.040 -1.428 -1.155 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.385 0.302 -1.396 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.989 -0.533 0.056 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.439 -2.162 0.577 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.352 -1.289 1.830 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.614 -0.973 1.612 1.00 0.00 H new HETATM 19 N DAL A 2 6.699 1.966 0.878 1.00 0.00 N HETATM 20 CA DAL A 2 5.431 2.315 1.593 1.00 0.00 C HETATM 21 CB DAL A 2 4.730 0.981 1.849 1.00 0.00 C HETATM 22 C DAL A 2 4.534 3.250 0.756 1.00 0.00 C HETATM 23 O DAL A 2 3.336 3.311 0.960 1.00 0.00 O HETATM 0 HB3 DAL A 2 4.529 0.487 0.898 1.00 0.00 H new HETATM 0 HB2 DAL A 2 5.370 0.345 2.460 1.00 0.00 H new HETATM 0 HB1 DAL A 2 3.790 1.158 2.372 1.00 0.00 H new HETATM 0 HA DAL A 2 5.640 2.856 2.516 1.00 0.00 H new ATOM 29 N GLU A 3 5.108 4.000 -0.146 1.00 0.00 N ATOM 30 CA GLU A 3 4.316 4.977 -0.964 1.00 0.00 C ATOM 31 C GLU A 3 3.260 4.330 -1.888 1.00 0.00 C ATOM 32 O GLU A 3 2.229 4.918 -2.148 1.00 0.00 O ATOM 33 CB GLU A 3 5.378 5.709 -1.803 1.00 0.00 C ATOM 34 CG GLU A 3 6.026 4.736 -2.802 1.00 0.00 C ATOM 35 CD GLU A 3 6.983 5.500 -3.712 1.00 0.00 C ATOM 36 OE1 GLU A 3 8.116 5.695 -3.319 1.00 0.00 O ATOM 37 OE2 GLU A 3 6.569 5.861 -4.799 1.00 0.00 O ATOM 0 H GLU A 3 6.106 3.980 -0.357 1.00 0.00 H new ATOM 0 HA GLU A 3 3.732 5.626 -0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.920 6.540 -2.339 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.141 6.132 -1.149 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.564 3.954 -2.267 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.257 4.244 -3.397 1.00 0.00 H new ATOM 44 N ARG A 4 3.525 3.172 -2.430 1.00 0.00 N ATOM 45 CA ARG A 4 2.546 2.542 -3.397 1.00 0.00 C ATOM 46 C ARG A 4 1.115 2.448 -2.845 1.00 0.00 C ATOM 47 O ARG A 4 0.165 2.720 -3.553 1.00 0.00 O ATOM 48 CB ARG A 4 3.073 1.126 -3.657 1.00 0.00 C ATOM 49 CG ARG A 4 4.457 1.179 -4.296 1.00 0.00 C ATOM 50 CD ARG A 4 4.379 1.963 -5.611 1.00 0.00 C ATOM 51 NE ARG A 4 5.450 1.384 -6.478 1.00 0.00 N ATOM 52 CZ ARG A 4 6.671 1.874 -6.472 1.00 0.00 C ATOM 53 NH1 ARG A 4 6.974 2.906 -5.714 1.00 0.00 N ATOM 54 NH2 ARG A 4 7.592 1.326 -7.226 1.00 0.00 N ATOM 0 H ARG A 4 4.370 2.628 -2.254 1.00 0.00 H new ATOM 0 HA ARG A 4 2.482 3.158 -4.294 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.120 0.571 -2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.385 0.590 -4.310 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.165 1.654 -3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.823 0.169 -4.483 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.398 1.858 -6.074 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.540 3.028 -5.444 1.00 0.00 H new ATOM 0 HE ARG A 4 5.230 0.595 -7.085 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.260 3.333 -5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.923 3.279 -5.716 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.360 0.525 -7.813 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.541 1.701 -7.226 1.00 0.00 H new ATOM 68 N CYS A 5 0.952 2.021 -1.620 1.00 0.00 N ATOM 69 CA CYS A 5 -0.427 1.851 -1.036 1.00 0.00 C ATOM 70 C CYS A 5 -1.354 3.043 -1.320 1.00 0.00 C ATOM 71 O CYS A 5 -2.167 3.005 -2.228 1.00 0.00 O ATOM 72 CB CYS A 5 -0.199 1.697 0.464 1.00 0.00 C ATOM 73 SG CYS A 5 -1.792 1.692 1.324 1.00 0.00 S ATOM 0 H CYS A 5 1.716 1.779 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.929 0.993 -1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.338 0.770 0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.422 2.513 0.833 1.00 0.00 H new ATOM 78 N CYS A 6 -1.268 4.086 -0.530 1.00 0.00 N ATOM 79 CA CYS A 6 -2.169 5.265 -0.736 1.00 0.00 C ATOM 80 C CYS A 6 -2.120 5.750 -2.197 1.00 0.00 C ATOM 81 O CYS A 6 -3.063 6.341 -2.685 1.00 0.00 O ATOM 82 CB CYS A 6 -1.647 6.338 0.224 1.00 0.00 C ATOM 83 SG CYS A 6 -2.735 6.435 1.678 1.00 0.00 S ATOM 0 H CYS A 6 -0.614 4.172 0.248 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.213 5.020 -0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.629 6.100 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.609 7.304 -0.280 1.00 0.00 H new ATOM 88 N LYS A 7 -1.047 5.487 -2.901 1.00 0.00 N ATOM 89 CA LYS A 7 -0.956 5.912 -4.335 1.00 0.00 C ATOM 90 C LYS A 7 -1.873 5.046 -5.202 1.00 0.00 C ATOM 91 O LYS A 7 -2.702 5.536 -5.946 1.00 0.00 O ATOM 92 CB LYS A 7 0.499 5.654 -4.733 1.00 0.00 C ATOM 93 CG LYS A 7 1.183 6.959 -5.126 1.00 0.00 C ATOM 94 CD LYS A 7 2.380 7.196 -4.210 1.00 0.00 C ATOM 95 CE LYS A 7 3.492 6.213 -4.575 1.00 0.00 C ATOM 96 NZ LYS A 7 4.290 6.885 -5.639 1.00 0.00 N ATOM 0 H LYS A 7 -0.227 4.995 -2.545 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.253 6.952 -4.468 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.033 5.192 -3.903 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.536 4.952 -5.566 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.509 6.914 -6.165 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.481 7.789 -5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.736 8.221 -4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.088 7.064 -3.168 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.111 5.982 -3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.079 5.270 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.248 6.480 -5.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.831 6.741 -6.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.349 7.904 -5.437 1.00 0.00 H new ATOM 110 N ASN A 8 -1.703 3.758 -5.123 1.00 0.00 N ATOM 111 CA ASN A 8 -2.520 2.820 -5.949 1.00 0.00 C ATOM 112 C ASN A 8 -3.991 2.801 -5.524 1.00 0.00 C ATOM 113 O ASN A 8 -4.844 2.356 -6.272 1.00 0.00 O ATOM 114 CB ASN A 8 -1.882 1.454 -5.715 1.00 0.00 C ATOM 115 CG ASN A 8 -0.933 1.142 -6.862 1.00 0.00 C ATOM 116 OD1 ASN A 8 -1.354 0.888 -7.971 1.00 0.00 O ATOM 117 ND2 ASN A 8 0.340 1.147 -6.634 1.00 0.00 N ATOM 0 H ASN A 8 -1.023 3.305 -4.512 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.525 3.118 -6.998 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.341 1.449 -4.768 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.653 0.686 -5.646 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.994 0.937 -7.388 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.690 1.361 -5.700 1.00 0.00 H new ATOM 124 N GLY A 9 -4.293 3.266 -4.346 1.00 0.00 N ATOM 125 CA GLY A 9 -5.707 3.270 -3.878 1.00 0.00 C ATOM 126 C GLY A 9 -6.215 1.838 -3.790 1.00 0.00 C ATOM 127 O GLY A 9 -5.792 1.069 -2.942 1.00 0.00 O ATOM 0 H GLY A 9 -3.618 3.646 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.778 3.753 -2.903 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.327 3.846 -4.565 1.00 0.00 H new ATOM 131 N LYS A 10 -7.103 1.463 -4.673 1.00 0.00 N ATOM 132 CA LYS A 10 -7.627 0.066 -4.662 1.00 0.00 C ATOM 133 C LYS A 10 -6.482 -0.915 -4.910 1.00 0.00 C ATOM 134 O LYS A 10 -6.489 -2.029 -4.424 1.00 0.00 O ATOM 135 CB LYS A 10 -8.656 -0.004 -5.794 1.00 0.00 C ATOM 136 CG LYS A 10 -9.986 -0.521 -5.241 1.00 0.00 C ATOM 137 CD LYS A 10 -11.147 0.265 -5.853 1.00 0.00 C ATOM 138 CE LYS A 10 -12.313 0.328 -4.850 1.00 0.00 C ATOM 139 NZ LYS A 10 -12.020 1.483 -3.947 1.00 0.00 N ATOM 0 H LYS A 10 -7.488 2.064 -5.401 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.078 -0.196 -3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.793 0.982 -6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.298 -0.662 -6.585 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.095 -1.582 -5.466 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.001 -0.422 -4.156 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.821 1.273 -6.111 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.474 -0.211 -6.777 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.263 0.467 -5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.391 -0.600 -4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.780 1.575 -3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.115 1.322 -3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.961 2.356 -4.509 1.00 0.00 H new ATOM 153 N ARG A 11 -5.481 -0.493 -5.632 1.00 0.00 N ATOM 154 CA ARG A 11 -4.308 -1.390 -5.882 1.00 0.00 C ATOM 155 C ARG A 11 -3.355 -1.312 -4.685 1.00 0.00 C ATOM 156 O ARG A 11 -2.535 -2.183 -4.465 1.00 0.00 O ATOM 157 CB ARG A 11 -3.627 -0.869 -7.159 1.00 0.00 C ATOM 158 CG ARG A 11 -4.633 -0.852 -8.318 1.00 0.00 C ATOM 159 CD ARG A 11 -4.072 -0.024 -9.476 1.00 0.00 C ATOM 160 NE ARG A 11 -3.624 -1.030 -10.489 1.00 0.00 N ATOM 161 CZ ARG A 11 -2.359 -1.408 -10.571 1.00 0.00 C ATOM 162 NH1 ARG A 11 -1.449 -0.917 -9.757 1.00 0.00 N ATOM 163 NH2 ARG A 11 -2.012 -2.285 -11.478 1.00 0.00 N ATOM 0 H ARG A 11 -5.421 0.431 -6.060 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.605 -2.431 -6.006 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.237 0.135 -6.990 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.777 -1.503 -7.413 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.836 -1.870 -8.651 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.581 -0.431 -7.983 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.830 0.642 -9.889 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.242 0.602 -9.148 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.308 -1.433 -11.130 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.714 -0.233 -9.048 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.478 -1.220 -9.835 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.714 -2.669 -12.111 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.040 -2.585 -11.552 1.00 0.00 H new ATOM 177 N GLY A 12 -3.470 -0.269 -3.912 1.00 0.00 N ATOM 178 CA GLY A 12 -2.596 -0.106 -2.727 1.00 0.00 C ATOM 179 C GLY A 12 -3.140 -0.962 -1.594 1.00 0.00 C ATOM 180 O GLY A 12 -2.402 -1.674 -0.945 1.00 0.00 O ATOM 0 H GLY A 12 -4.142 0.485 -4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.575 -0.403 -2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.561 0.941 -2.425 1.00 0.00 H new ATOM 184 N CYS A 13 -4.426 -0.912 -1.355 1.00 0.00 N ATOM 185 CA CYS A 13 -5.008 -1.748 -0.262 1.00 0.00 C ATOM 186 C CYS A 13 -4.712 -3.216 -0.547 1.00 0.00 C ATOM 187 O CYS A 13 -5.248 -3.804 -1.470 1.00 0.00 O ATOM 188 CB CYS A 13 -6.514 -1.483 -0.278 1.00 0.00 C ATOM 189 SG CYS A 13 -6.978 -0.519 1.186 1.00 0.00 S ATOM 0 H CYS A 13 -5.093 -0.333 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.587 -1.506 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.789 -0.942 -1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.059 -2.427 -0.292 1.00 0.00 H new ATOM 194 N GLY A 14 -3.848 -3.806 0.229 1.00 0.00 N ATOM 195 CA GLY A 14 -3.487 -5.233 0.014 1.00 0.00 C ATOM 196 C GLY A 14 -2.437 -5.647 1.042 1.00 0.00 C ATOM 197 O GLY A 14 -1.950 -4.830 1.804 1.00 0.00 O ATOM 0 H GLY A 14 -3.372 -3.356 1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.372 -5.862 0.107 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.100 -5.374 -0.995 1.00 0.00 H new ATOM 201 N ARG A 15 -2.086 -6.909 1.068 1.00 0.00 N ATOM 202 CA ARG A 15 -1.065 -7.405 2.052 1.00 0.00 C ATOM 203 C ARG A 15 0.184 -6.512 2.069 1.00 0.00 C ATOM 204 O ARG A 15 0.765 -6.293 3.114 1.00 0.00 O ATOM 205 CB ARG A 15 -0.700 -8.834 1.606 1.00 0.00 C ATOM 206 CG ARG A 15 -0.457 -8.879 0.089 1.00 0.00 C ATOM 207 CD ARG A 15 0.746 -9.778 -0.217 1.00 0.00 C ATOM 208 NE ARG A 15 0.358 -10.547 -1.437 1.00 0.00 N ATOM 209 CZ ARG A 15 -0.469 -11.566 -1.360 1.00 0.00 C ATOM 210 NH1 ARG A 15 -0.986 -11.924 -0.208 1.00 0.00 N ATOM 211 NH2 ARG A 15 -0.772 -12.232 -2.440 1.00 0.00 N ATOM 0 H ARG A 15 -2.464 -7.624 0.447 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.467 -7.388 3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.193 -9.169 2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.504 -9.521 1.872 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.344 -9.257 -0.420 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.277 -7.873 -0.290 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.645 -9.187 -0.393 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.962 -10.445 0.617 1.00 0.00 H new ATOM 0 HE ARG A 15 0.740 -10.278 -2.343 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.747 -11.410 0.640 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.627 -12.716 -0.161 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.368 -11.961 -3.336 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.413 -13.024 -2.388 1.00 0.00 H new ATOM 225 N TRP A 16 0.603 -5.994 0.941 1.00 0.00 N ATOM 226 CA TRP A 16 1.815 -5.123 0.941 1.00 0.00 C ATOM 227 C TRP A 16 1.533 -3.837 1.724 1.00 0.00 C ATOM 228 O TRP A 16 2.184 -3.553 2.709 1.00 0.00 O ATOM 229 CB TRP A 16 2.124 -4.816 -0.527 1.00 0.00 C ATOM 230 CG TRP A 16 3.497 -4.238 -0.601 1.00 0.00 C ATOM 231 CD1 TRP A 16 4.635 -4.960 -0.624 1.00 0.00 C ATOM 232 CD2 TRP A 16 3.898 -2.840 -0.638 1.00 0.00 C ATOM 233 NE1 TRP A 16 5.707 -4.097 -0.673 1.00 0.00 N ATOM 234 CE2 TRP A 16 5.309 -2.780 -0.680 1.00 0.00 C ATOM 235 CE3 TRP A 16 3.184 -1.627 -0.633 1.00 0.00 C ATOM 236 CZ2 TRP A 16 5.982 -1.560 -0.723 1.00 0.00 C ATOM 237 CZ3 TRP A 16 3.859 -0.404 -0.674 1.00 0.00 C ATOM 238 CH2 TRP A 16 5.255 -0.371 -0.715 1.00 0.00 C ATOM 0 H TRP A 16 0.164 -6.135 0.031 1.00 0.00 H new ATOM 0 HA TRP A 16 2.664 -5.611 1.419 1.00 0.00 H new ATOM 0 HB2 TRP A 16 2.060 -5.724 -1.127 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.394 -4.115 -0.931 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.696 -6.038 -0.607 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.681 -4.399 -0.701 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.105 -1.642 -0.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.061 -1.536 -0.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.299 0.520 -0.674 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.772 0.577 -0.741 1.00 0.00 H new ATOM 249 N CYS A 17 0.561 -3.064 1.312 1.00 0.00 N ATOM 250 CA CYS A 17 0.244 -1.809 2.059 1.00 0.00 C ATOM 251 C CYS A 17 -0.092 -2.148 3.512 1.00 0.00 C ATOM 252 O CYS A 17 0.403 -1.532 4.431 1.00 0.00 O ATOM 253 CB CYS A 17 -0.974 -1.214 1.364 1.00 0.00 C ATOM 254 SG CYS A 17 -1.745 0.016 2.442 1.00 0.00 S ATOM 0 H CYS A 17 -0.024 -3.245 0.496 1.00 0.00 H new ATOM 0 HA CYS A 17 1.082 -1.112 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.679 -0.753 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.689 -2.001 1.123 1.00 0.00 H new ATOM 259 N ARG A 18 -0.926 -3.134 3.712 1.00 0.00 N ATOM 260 CA ARG A 18 -1.308 -3.550 5.097 1.00 0.00 C ATOM 261 C ARG A 18 -0.063 -3.734 5.973 1.00 0.00 C ATOM 262 O ARG A 18 -0.077 -3.417 7.148 1.00 0.00 O ATOM 263 CB ARG A 18 -2.023 -4.896 4.925 1.00 0.00 C ATOM 264 CG ARG A 18 -3.475 -4.774 5.388 1.00 0.00 C ATOM 265 CD ARG A 18 -4.108 -6.170 5.467 1.00 0.00 C ATOM 266 NE ARG A 18 -5.372 -6.081 4.668 1.00 0.00 N ATOM 267 CZ ARG A 18 -6.223 -7.088 4.638 1.00 0.00 C ATOM 268 NH1 ARG A 18 -5.968 -8.198 5.283 1.00 0.00 N ATOM 269 NH2 ARG A 18 -7.332 -6.979 3.951 1.00 0.00 N ATOM 0 H ARG A 18 -1.365 -3.676 2.967 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.934 -2.801 5.583 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.990 -5.205 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.511 -5.666 5.502 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.517 -4.289 6.363 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.037 -4.147 4.695 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.439 -6.928 5.060 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.315 -6.449 6.500 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.577 -5.232 4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.103 -8.291 5.816 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.634 -8.970 5.252 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.534 -6.118 3.442 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.994 -7.755 3.924 1.00 0.00 H new ATOM 283 N ASP A 19 0.995 -4.270 5.416 1.00 0.00 N ATOM 284 CA ASP A 19 2.237 -4.513 6.217 1.00 0.00 C ATOM 285 C ASP A 19 3.279 -3.389 6.048 1.00 0.00 C ATOM 286 O ASP A 19 3.955 -3.022 6.996 1.00 0.00 O ATOM 287 CB ASP A 19 2.791 -5.826 5.662 1.00 0.00 C ATOM 288 CG ASP A 19 3.747 -6.457 6.667 1.00 0.00 C ATOM 289 OD1 ASP A 19 3.306 -6.803 7.747 1.00 0.00 O ATOM 290 OD2 ASP A 19 4.905 -6.597 6.337 1.00 0.00 O ATOM 0 H ASP A 19 1.053 -4.551 4.437 1.00 0.00 H new ATOM 0 HA ASP A 19 2.016 -4.548 7.284 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.973 -6.513 5.446 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.309 -5.642 4.721 1.00 0.00 H new ATOM 295 N HIS A 20 3.446 -2.872 4.856 1.00 0.00 N ATOM 296 CA HIS A 20 4.481 -1.807 4.626 1.00 0.00 C ATOM 297 C HIS A 20 3.901 -0.388 4.722 1.00 0.00 C ATOM 298 O HIS A 20 4.567 0.531 5.165 1.00 0.00 O ATOM 299 CB HIS A 20 4.988 -2.050 3.196 1.00 0.00 C ATOM 300 CG HIS A 20 5.869 -3.262 3.158 1.00 0.00 C ATOM 301 ND1 HIS A 20 7.230 -3.200 3.410 1.00 0.00 N ATOM 302 CD2 HIS A 20 5.600 -4.575 2.875 1.00 0.00 C ATOM 303 CE1 HIS A 20 7.720 -4.446 3.273 1.00 0.00 C ATOM 304 NE2 HIS A 20 6.768 -5.322 2.950 1.00 0.00 N ATOM 0 H HIS A 20 2.912 -3.139 4.029 1.00 0.00 H new ATOM 0 HA HIS A 20 5.262 -1.867 5.384 1.00 0.00 H new ATOM 0 HB2 HIS A 20 4.143 -2.184 2.521 1.00 0.00 H new ATOM 0 HB3 HIS A 20 5.541 -1.178 2.845 1.00 0.00 H new ATOM 0 HD2 HIS A 20 4.625 -4.970 2.630 1.00 0.00 H new ATOM 0 HE1 HIS A 20 8.760 -4.705 3.408 1.00 0.00 H new ATOM 0 HE2 HIS A 20 6.875 -6.324 2.792 1.00 0.00 H new ATOM 312 N SER A 21 2.693 -0.186 4.274 1.00 0.00 N ATOM 313 CA SER A 21 2.097 1.191 4.296 1.00 0.00 C ATOM 314 C SER A 21 1.325 1.465 5.587 1.00 0.00 C ATOM 315 O SER A 21 1.071 0.581 6.382 1.00 0.00 O ATOM 316 CB SER A 21 1.147 1.200 3.103 1.00 0.00 C ATOM 317 OG SER A 21 1.910 1.173 1.903 1.00 0.00 O ATOM 0 H SER A 21 2.087 -0.912 3.892 1.00 0.00 H new ATOM 0 HA SER A 21 2.866 1.962 4.246 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.481 0.338 3.145 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.518 2.090 3.129 1.00 0.00 H new ATOM 0 HG SER A 21 2.293 2.060 1.739 1.00 0.00 H new ATOM 323 N ARG A 22 0.943 2.700 5.785 1.00 0.00 N ATOM 324 CA ARG A 22 0.177 3.074 7.010 1.00 0.00 C ATOM 325 C ARG A 22 -1.322 3.150 6.698 1.00 0.00 C ATOM 326 O ARG A 22 -2.136 2.623 7.434 1.00 0.00 O ATOM 327 CB ARG A 22 0.712 4.453 7.410 1.00 0.00 C ATOM 328 CG ARG A 22 2.175 4.340 7.862 1.00 0.00 C ATOM 329 CD ARG A 22 2.271 3.495 9.142 1.00 0.00 C ATOM 330 NE ARG A 22 1.284 4.097 10.093 1.00 0.00 N ATOM 331 CZ ARG A 22 1.607 5.125 10.853 1.00 0.00 C ATOM 332 NH1 ARG A 22 2.801 5.666 10.767 1.00 0.00 N ATOM 333 NH2 ARG A 22 0.728 5.609 11.697 1.00 0.00 N ATOM 0 H ARG A 22 1.131 3.471 5.145 1.00 0.00 H new ATOM 0 HA ARG A 22 0.298 2.342 7.809 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.636 5.140 6.567 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.105 4.868 8.215 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.773 3.886 7.072 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.586 5.334 8.042 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.035 2.450 8.941 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.280 3.521 9.555 1.00 0.00 H new ATOM 0 HE ARG A 22 0.344 3.705 10.154 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.485 5.291 10.109 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.044 6.461 11.358 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.200 5.190 11.763 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.972 6.404 12.288 1.00 0.00 H new ATOM 347 N CYS A 23 -1.703 3.801 5.622 1.00 0.00 N ATOM 348 CA CYS A 23 -3.163 3.888 5.296 1.00 0.00 C ATOM 349 C CYS A 23 -3.651 2.555 4.716 1.00 0.00 C ATOM 350 O CYS A 23 -2.868 1.647 4.501 1.00 0.00 O ATOM 351 CB CYS A 23 -3.324 5.049 4.292 1.00 0.00 C ATOM 352 SG CYS A 23 -2.309 4.798 2.800 1.00 0.00 S ATOM 0 H CYS A 23 -1.077 4.268 4.966 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.766 4.079 6.183 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.372 5.141 4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.040 5.986 4.771 1.00 0.00 H new ATOM 357 N CYS A 24 -4.940 2.417 4.491 1.00 0.00 N ATOM 358 CA CYS A 24 -5.513 1.133 3.952 1.00 0.00 C ATOM 359 C CYS A 24 -5.428 0.032 5.019 1.00 0.00 C ATOM 360 O CYS A 24 -6.430 -0.520 5.426 1.00 0.00 O ATOM 361 CB CYS A 24 -4.687 0.746 2.714 1.00 0.00 C ATOM 362 SG CYS A 24 -5.669 1.019 1.216 1.00 0.00 S ATOM 0 H CYS A 24 -5.630 3.149 4.660 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.562 1.258 3.685 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.773 1.339 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.386 -0.300 2.778 1.00 0.00 H new HETATM 367 N NH2 A 25 -4.267 -0.307 5.507 1.00 0.00 N TER 370 NH2 A 25