USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 1 GLN : amide:sc= -1.55 K(o=-1.5,f=-3.1!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc=-0.00308 X(o=-0.0031,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.561 F(o=-2.1,f=-0.56) USER MOD Single : A 10 SER OG : rot 64:sc= 0.742 USER MOD Single : A 13 ASN : amide:sc= -3.54 K(o=-3.5,f=-13!) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.18 F(o=-3.2!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 6.283 7.502 4.736 1.00 0.00 N ATOM 2 CA GLN A 1 6.805 6.145 4.426 1.00 0.00 C ATOM 3 C GLN A 1 6.160 5.089 5.318 1.00 0.00 C ATOM 4 O GLN A 1 6.746 4.660 6.312 1.00 0.00 O ATOM 5 CB GLN A 1 8.322 6.150 4.626 1.00 0.00 C ATOM 6 CG GLN A 1 8.980 4.814 4.319 1.00 0.00 C ATOM 7 CD GLN A 1 9.317 4.029 5.571 1.00 0.00 C ATOM 8 OE1 GLN A 1 9.553 4.604 6.634 1.00 0.00 O ATOM 9 NE2 GLN A 1 9.341 2.707 5.452 1.00 0.00 N ATOM 0 H1 GLN A 1 6.739 8.200 4.114 1.00 0.00 H new ATOM 0 H2 GLN A 1 5.255 7.522 4.583 1.00 0.00 H new ATOM 0 H3 GLN A 1 6.490 7.735 5.728 1.00 0.00 H new ATOM 0 HA GLN A 1 6.562 5.895 3.393 1.00 0.00 H new ATOM 0 HB2 GLN A 1 8.762 6.917 3.989 1.00 0.00 H new ATOM 0 HB3 GLN A 1 8.543 6.426 5.657 1.00 0.00 H new ATOM 0 HG2 GLN A 1 8.315 4.221 3.691 1.00 0.00 H new ATOM 0 HG3 GLN A 1 9.891 4.985 3.746 1.00 0.00 H new ATOM 0 HE21 GLN A 1 9.139 2.272 4.552 1.00 0.00 H new ATOM 0 HE22 GLN A 1 9.561 2.126 6.261 1.00 0.00 H new ATOM 20 N LEU A 2 4.951 4.674 4.955 1.00 0.00 N ATOM 21 CA LEU A 2 4.226 3.667 5.722 1.00 0.00 C ATOM 22 C LEU A 2 4.219 2.328 4.992 1.00 0.00 C ATOM 23 O LEU A 2 3.222 1.951 4.377 1.00 0.00 O ATOM 24 CB LEU A 2 2.790 4.129 5.980 1.00 0.00 C ATOM 25 CG LEU A 2 2.620 5.085 7.163 1.00 0.00 C ATOM 26 CD1 LEU A 2 3.215 4.481 8.426 1.00 0.00 C ATOM 27 CD2 LEU A 2 3.265 6.429 6.858 1.00 0.00 C ATOM 0 H LEU A 2 4.452 5.019 4.135 1.00 0.00 H new ATOM 0 HA LEU A 2 4.735 3.537 6.677 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.415 4.617 5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.167 3.251 6.150 1.00 0.00 H new ATOM 0 HG LEU A 2 1.554 5.244 7.328 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.085 5.174 9.257 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.709 3.543 8.654 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.278 4.292 8.273 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.135 7.097 7.710 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.329 6.287 6.667 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.794 6.867 5.978 1.00 0.00 H new ATOM 39 N CYS A 3 5.338 1.612 5.064 1.00 0.00 N ATOM 40 CA CYS A 3 5.456 0.315 4.409 1.00 0.00 C ATOM 41 C CYS A 3 4.445 -0.674 4.978 1.00 0.00 C ATOM 42 O CYS A 3 4.756 -1.447 5.885 1.00 0.00 O ATOM 43 CB CYS A 3 6.874 -0.238 4.568 1.00 0.00 C ATOM 44 SG CYS A 3 7.534 -1.030 3.065 1.00 0.00 S ATOM 0 H CYS A 3 6.174 1.908 5.568 1.00 0.00 H new ATOM 0 HA CYS A 3 5.247 0.453 3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.539 0.575 4.860 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.881 -0.963 5.381 1.00 0.00 H new ATOM 49 N LEU A 4 3.232 -0.641 4.440 1.00 0.00 N ATOM 50 CA LEU A 4 2.168 -1.530 4.890 1.00 0.00 C ATOM 51 C LEU A 4 2.173 -2.830 4.093 1.00 0.00 C ATOM 52 O LEU A 4 1.758 -2.854 2.937 1.00 0.00 O ATOM 53 CB LEU A 4 0.811 -0.837 4.746 1.00 0.00 C ATOM 54 CG LEU A 4 0.060 -0.603 6.058 1.00 0.00 C ATOM 55 CD1 LEU A 4 0.238 0.832 6.528 1.00 0.00 C ATOM 56 CD2 LEU A 4 -1.415 -0.932 5.889 1.00 0.00 C ATOM 0 H LEU A 4 2.960 -0.006 3.689 1.00 0.00 H new ATOM 0 HA LEU A 4 2.342 -1.768 5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.962 0.124 4.255 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.182 -1.436 4.087 1.00 0.00 H new ATOM 0 HG LEU A 4 0.477 -1.264 6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.304 0.979 7.463 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.297 1.034 6.687 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.152 1.514 5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.936 -0.761 6.831 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.844 -0.294 5.116 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.524 -1.977 5.599 1.00 0.00 H new ATOM 68 N GLN A 5 2.642 -3.909 4.719 1.00 0.00 N ATOM 69 CA GLN A 5 2.700 -5.219 4.065 1.00 0.00 C ATOM 70 C GLN A 5 1.506 -5.428 3.132 1.00 0.00 C ATOM 71 O GLN A 5 0.371 -5.576 3.585 1.00 0.00 O ATOM 72 CB GLN A 5 2.746 -6.330 5.116 1.00 0.00 C ATOM 73 CG GLN A 5 4.068 -7.079 5.148 1.00 0.00 C ATOM 74 CD GLN A 5 4.367 -7.677 6.508 1.00 0.00 C ATOM 75 OE1 GLN A 5 4.321 -8.894 6.688 1.00 0.00 O ATOM 76 NE2 GLN A 5 4.677 -6.822 7.476 1.00 0.00 N ATOM 0 H GLN A 5 2.988 -3.903 5.679 1.00 0.00 H new ATOM 0 HA GLN A 5 3.608 -5.255 3.463 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.558 -5.898 6.099 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.941 -7.038 4.920 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.049 -7.874 4.402 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.873 -6.399 4.869 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.703 -5.821 7.283 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.889 -7.167 8.412 1.00 0.00 H new ATOM 85 N CYS A 6 1.773 -5.432 1.829 1.00 0.00 N ATOM 86 CA CYS A 6 0.721 -5.614 0.837 1.00 0.00 C ATOM 87 C CYS A 6 0.709 -7.048 0.329 1.00 0.00 C ATOM 88 O CYS A 6 1.551 -7.859 0.714 1.00 0.00 O ATOM 89 CB CYS A 6 0.911 -4.641 -0.330 1.00 0.00 C ATOM 90 SG CYS A 6 2.379 -4.973 -1.356 1.00 0.00 S ATOM 0 H CYS A 6 2.707 -5.311 1.437 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.238 -5.406 1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.025 -4.675 -0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.981 -3.628 0.066 1.00 0.00 H new ATOM 95 N ARG A 7 -0.249 -7.361 -0.535 1.00 0.00 N ATOM 96 CA ARG A 7 -0.357 -8.705 -1.082 1.00 0.00 C ATOM 97 C ARG A 7 -0.514 -8.678 -2.598 1.00 0.00 C ATOM 98 O ARG A 7 0.397 -9.058 -3.334 1.00 0.00 O ATOM 99 CB ARG A 7 -1.536 -9.444 -0.449 1.00 0.00 C ATOM 100 CG ARG A 7 -1.177 -10.176 0.834 1.00 0.00 C ATOM 101 CD ARG A 7 -1.968 -11.466 0.978 1.00 0.00 C ATOM 102 NE ARG A 7 -3.306 -11.231 1.518 1.00 0.00 N ATOM 103 CZ ARG A 7 -3.549 -10.924 2.790 1.00 0.00 C ATOM 104 NH1 ARG A 7 -2.549 -10.814 3.656 1.00 0.00 N ATOM 105 NH2 ARG A 7 -4.795 -10.726 3.197 1.00 0.00 N ATOM 0 H ARG A 7 -0.957 -6.707 -0.869 1.00 0.00 H new ATOM 0 HA ARG A 7 0.567 -9.234 -0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.332 -8.729 -0.239 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.933 -10.161 -1.168 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.110 -10.399 0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.373 -9.530 1.690 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.050 -11.952 0.006 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.428 -12.151 1.632 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.100 -11.307 0.882 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.588 -10.965 3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.741 -10.578 4.630 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.567 -10.809 2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.982 -10.491 4.172 1.00 0.00 H new ATOM 119 N SER A 8 -1.678 -8.237 -3.056 1.00 0.00 N ATOM 120 CA SER A 8 -1.961 -8.171 -4.486 1.00 0.00 C ATOM 121 C SER A 8 -1.646 -6.788 -5.053 1.00 0.00 C ATOM 122 O SER A 8 -0.561 -6.562 -5.590 1.00 0.00 O ATOM 123 CB SER A 8 -3.425 -8.532 -4.753 1.00 0.00 C ATOM 124 OG SER A 8 -3.616 -9.936 -4.739 1.00 0.00 O ATOM 0 H SER A 8 -2.442 -7.919 -2.459 1.00 0.00 H new ATOM 0 HA SER A 8 -1.318 -8.893 -4.989 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.060 -8.068 -3.999 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.731 -8.130 -5.719 1.00 0.00 H new ATOM 0 HG SER A 8 -4.559 -10.140 -4.910 1.00 0.00 H new ATOM 130 N ASN A 9 -2.599 -5.865 -4.939 1.00 0.00 N ATOM 131 CA ASN A 9 -2.413 -4.511 -5.449 1.00 0.00 C ATOM 132 C ASN A 9 -2.847 -3.471 -4.423 1.00 0.00 C ATOM 133 O ASN A 9 -2.160 -2.472 -4.208 1.00 0.00 O ATOM 134 CB ASN A 9 -3.200 -4.322 -6.747 1.00 0.00 C ATOM 135 CG ASN A 9 -2.884 -3.005 -7.428 1.00 0.00 C ATOM 136 OD1 ASN A 9 -3.431 -1.917 -6.898 1.00 0.00 O flip ATOM 137 ND2 ASN A 9 -2.155 -2.965 -8.420 1.00 0.00 N flip ATOM 0 H ASN A 9 -3.504 -6.031 -4.499 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.351 -4.371 -5.649 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.975 -5.143 -7.428 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.267 -4.370 -6.532 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.756 -3.826 -8.794 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.951 -2.071 -8.867 1.00 0.00 H new ATOM 144 N SER A 10 -3.989 -3.712 -3.795 1.00 0.00 N ATOM 145 CA SER A 10 -4.518 -2.799 -2.792 1.00 0.00 C ATOM 146 C SER A 10 -5.053 -3.570 -1.591 1.00 0.00 C ATOM 147 O SER A 10 -6.143 -3.287 -1.093 1.00 0.00 O ATOM 148 CB SER A 10 -5.624 -1.930 -3.394 1.00 0.00 C ATOM 149 OG SER A 10 -6.832 -2.659 -3.522 1.00 0.00 O ATOM 0 H SER A 10 -4.568 -4.534 -3.963 1.00 0.00 H new ATOM 0 HA SER A 10 -3.706 -2.154 -2.456 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.788 -1.056 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.311 -1.564 -4.372 1.00 0.00 H new ATOM 0 HG SER A 10 -7.153 -2.920 -2.633 1.00 0.00 H new ATOM 155 N ASP A 11 -4.278 -4.545 -1.128 1.00 0.00 N ATOM 156 CA ASP A 11 -4.673 -5.357 0.016 1.00 0.00 C ATOM 157 C ASP A 11 -4.428 -4.607 1.323 1.00 0.00 C ATOM 158 O ASP A 11 -3.733 -5.097 2.213 1.00 0.00 O ATOM 159 CB ASP A 11 -3.903 -6.679 0.019 1.00 0.00 C ATOM 160 CG ASP A 11 -4.608 -7.760 -0.777 1.00 0.00 C ATOM 161 OD1 ASP A 11 -5.183 -7.438 -1.838 1.00 0.00 O ATOM 162 OD2 ASP A 11 -4.586 -8.930 -0.339 1.00 0.00 O ATOM 0 H ASP A 11 -3.373 -4.792 -1.528 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.739 -5.567 -0.067 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.908 -6.518 -0.395 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.770 -7.017 1.047 1.00 0.00 H new ATOM 167 N CYS A 12 -5.003 -3.413 1.430 1.00 0.00 N ATOM 168 CA CYS A 12 -4.845 -2.596 2.628 1.00 0.00 C ATOM 169 C CYS A 12 -6.107 -1.786 2.914 1.00 0.00 C ATOM 170 O CYS A 12 -6.930 -2.175 3.743 1.00 0.00 O ATOM 171 CB CYS A 12 -3.642 -1.662 2.476 1.00 0.00 C ATOM 172 SG CYS A 12 -2.080 -2.358 3.103 1.00 0.00 S ATOM 0 H CYS A 12 -5.581 -2.991 0.703 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.674 -3.264 3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.520 -1.413 1.422 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.850 -0.730 3.002 1.00 0.00 H new ATOM 177 N ASN A 13 -6.253 -0.659 2.226 1.00 0.00 N ATOM 178 CA ASN A 13 -7.415 0.203 2.412 1.00 0.00 C ATOM 179 C ASN A 13 -7.588 1.153 1.228 1.00 0.00 C ATOM 180 O ASN A 13 -6.881 1.047 0.226 1.00 0.00 O ATOM 181 CB ASN A 13 -7.278 1.002 3.711 1.00 0.00 C ATOM 182 CG ASN A 13 -6.111 1.969 3.678 1.00 0.00 C ATOM 183 OD1 ASN A 13 -5.455 2.135 2.650 1.00 0.00 O ATOM 184 ND2 ASN A 13 -5.846 2.613 4.809 1.00 0.00 N ATOM 0 H ASN A 13 -5.583 -0.321 1.535 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.300 -0.430 2.474 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.199 1.556 3.892 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.151 0.313 4.546 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.072 3.276 4.849 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.416 2.444 5.638 1.00 0.00 H new ATOM 191 N ILE A 14 -8.535 2.079 1.353 1.00 0.00 N ATOM 192 CA ILE A 14 -8.805 3.047 0.295 1.00 0.00 C ATOM 193 C ILE A 14 -7.651 4.033 0.131 1.00 0.00 C ATOM 194 O ILE A 14 -7.517 4.676 -0.910 1.00 0.00 O ATOM 195 CB ILE A 14 -10.100 3.835 0.573 1.00 0.00 C ATOM 196 CG1 ILE A 14 -11.237 2.878 0.939 1.00 0.00 C ATOM 197 CG2 ILE A 14 -10.477 4.679 -0.636 1.00 0.00 C ATOM 198 CD1 ILE A 14 -11.466 2.754 2.429 1.00 0.00 C ATOM 0 H ILE A 14 -9.128 2.179 2.177 1.00 0.00 H new ATOM 0 HA ILE A 14 -8.921 2.477 -0.627 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.928 4.503 1.417 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -12.157 3.221 0.466 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -11.017 1.892 0.530 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -11.394 5.229 -0.424 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.673 5.383 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.634 4.030 -1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -12.286 2.060 2.615 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -10.560 2.381 2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -11.717 3.731 2.841 1.00 0.00 H new ATOM 210 N ILE A 15 -6.819 4.146 1.160 1.00 0.00 N ATOM 211 CA ILE A 15 -5.675 5.052 1.122 1.00 0.00 C ATOM 212 C ILE A 15 -4.533 4.447 0.323 1.00 0.00 C ATOM 213 O ILE A 15 -4.107 4.994 -0.694 1.00 0.00 O ATOM 214 CB ILE A 15 -5.154 5.395 2.537 1.00 0.00 C ATOM 215 CG1 ILE A 15 -6.288 5.373 3.564 1.00 0.00 C ATOM 216 CG2 ILE A 15 -4.473 6.757 2.533 1.00 0.00 C ATOM 217 CD1 ILE A 15 -5.845 5.743 4.963 1.00 0.00 C ATOM 0 H ILE A 15 -6.914 3.623 2.030 1.00 0.00 H new ATOM 0 HA ILE A 15 -6.025 5.967 0.645 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.426 4.635 2.821 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.069 6.063 3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.730 4.377 3.583 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.111 6.986 3.535 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.633 6.742 1.839 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.187 7.520 2.222 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.701 5.706 5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.085 5.039 5.302 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.430 6.751 4.959 1.00 0.00 H new ATOM 229 N TRP A 16 -4.035 3.322 0.807 1.00 0.00 N ATOM 230 CA TRP A 16 -2.924 2.633 0.167 1.00 0.00 C ATOM 231 C TRP A 16 -3.407 1.508 -0.735 1.00 0.00 C ATOM 232 O TRP A 16 -3.828 0.451 -0.265 1.00 0.00 O ATOM 233 CB TRP A 16 -1.979 2.108 1.245 1.00 0.00 C ATOM 234 CG TRP A 16 -1.667 3.168 2.250 1.00 0.00 C ATOM 235 CD1 TRP A 16 -0.996 4.322 2.012 1.00 0.00 C ATOM 236 CD2 TRP A 16 -2.040 3.196 3.630 1.00 0.00 C ATOM 237 NE1 TRP A 16 -0.926 5.076 3.154 1.00 0.00 N ATOM 238 CE2 TRP A 16 -1.554 4.402 4.167 1.00 0.00 C ATOM 239 CE3 TRP A 16 -2.732 2.320 4.462 1.00 0.00 C ATOM 240 CZ2 TRP A 16 -1.744 4.753 5.501 1.00 0.00 C ATOM 241 CZ3 TRP A 16 -2.921 2.667 5.787 1.00 0.00 C ATOM 242 CH2 TRP A 16 -2.428 3.874 6.295 1.00 0.00 C ATOM 0 H TRP A 16 -4.385 2.862 1.648 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.391 3.338 -0.471 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.432 1.251 1.744 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.056 1.757 0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.577 4.606 1.058 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.479 5.989 3.236 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.115 1.385 4.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.365 5.685 5.894 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.458 1.995 6.441 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.591 4.116 7.335 1.00 0.00 H new ATOM 253 N ARG A 17 -3.342 1.752 -2.039 1.00 0.00 N ATOM 254 CA ARG A 17 -3.772 0.769 -3.024 1.00 0.00 C ATOM 255 C ARG A 17 -2.650 0.434 -4.004 1.00 0.00 C ATOM 256 O ARG A 17 -2.886 -0.205 -5.029 1.00 0.00 O ATOM 257 CB ARG A 17 -4.992 1.285 -3.789 1.00 0.00 C ATOM 258 CG ARG A 17 -4.861 2.731 -4.238 1.00 0.00 C ATOM 259 CD ARG A 17 -5.890 3.079 -5.302 1.00 0.00 C ATOM 260 NE ARG A 17 -5.350 3.990 -6.308 1.00 0.00 N ATOM 261 CZ ARG A 17 -6.087 4.576 -7.249 1.00 0.00 C ATOM 262 NH1 ARG A 17 -7.393 4.350 -7.316 1.00 0.00 N ATOM 263 NH2 ARG A 17 -5.516 5.391 -8.126 1.00 0.00 N ATOM 0 H ARG A 17 -2.995 2.624 -2.438 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.039 -0.142 -2.489 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.155 0.655 -4.663 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.875 1.188 -3.157 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.985 3.392 -3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.858 2.902 -4.630 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.233 2.165 -5.787 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.760 3.535 -4.830 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.350 4.189 -6.288 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.837 3.724 -6.644 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.952 4.802 -8.039 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.513 5.568 -8.079 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.080 5.840 -8.847 1.00 0.00 H new ATOM 277 N ILE A 18 -1.429 0.859 -3.687 1.00 0.00 N ATOM 278 CA ILE A 18 -0.287 0.587 -4.546 1.00 0.00 C ATOM 279 C ILE A 18 0.664 -0.389 -3.871 1.00 0.00 C ATOM 280 O ILE A 18 1.636 0.015 -3.233 1.00 0.00 O ATOM 281 CB ILE A 18 0.474 1.880 -4.902 1.00 0.00 C ATOM 282 CG1 ILE A 18 -0.463 2.881 -5.580 1.00 0.00 C ATOM 283 CG2 ILE A 18 1.663 1.571 -5.802 1.00 0.00 C ATOM 284 CD1 ILE A 18 -1.249 2.294 -6.734 1.00 0.00 C ATOM 0 H ILE A 18 -1.209 1.391 -2.845 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.670 0.147 -5.467 1.00 0.00 H new ATOM 0 HB ILE A 18 0.848 2.324 -3.979 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.160 3.272 -4.839 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.123 3.725 -5.943 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.187 2.496 -6.042 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.342 0.892 -5.287 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.311 1.104 -6.722 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.891 3.062 -7.165 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.560 1.928 -7.495 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.863 1.468 -6.374 1.00 0.00 H new ATOM 296 N CYS A 19 0.369 -1.676 -4.010 1.00 0.00 N ATOM 297 CA CYS A 19 1.192 -2.713 -3.408 1.00 0.00 C ATOM 298 C CYS A 19 2.601 -2.691 -3.989 1.00 0.00 C ATOM 299 O CYS A 19 2.942 -3.497 -4.854 1.00 0.00 O ATOM 300 CB CYS A 19 0.550 -4.089 -3.622 1.00 0.00 C ATOM 301 SG CYS A 19 1.604 -5.504 -3.155 1.00 0.00 S ATOM 0 H CYS A 19 -0.434 -2.024 -4.534 1.00 0.00 H new ATOM 0 HA CYS A 19 1.261 -2.518 -2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.375 -4.137 -3.047 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.277 -4.188 -4.673 1.00 0.00 H new ATOM 306 N ARG A 20 3.418 -1.768 -3.497 1.00 0.00 N ATOM 307 CA ARG A 20 4.794 -1.646 -3.954 1.00 0.00 C ATOM 308 C ARG A 20 5.657 -2.701 -3.268 1.00 0.00 C ATOM 309 O ARG A 20 5.140 -3.736 -2.856 1.00 0.00 O ATOM 310 CB ARG A 20 5.324 -0.238 -3.670 1.00 0.00 C ATOM 311 CG ARG A 20 6.291 0.274 -4.727 1.00 0.00 C ATOM 312 CD ARG A 20 7.302 1.241 -4.134 1.00 0.00 C ATOM 313 NE ARG A 20 7.671 2.294 -5.078 1.00 0.00 N ATOM 314 CZ ARG A 20 8.376 2.082 -6.187 1.00 0.00 C ATOM 315 NH1 ARG A 20 8.789 0.858 -6.495 1.00 0.00 N ATOM 316 NH2 ARG A 20 8.667 3.095 -6.991 1.00 0.00 N ATOM 0 H ARG A 20 3.150 -1.093 -2.781 1.00 0.00 H new ATOM 0 HA ARG A 20 4.833 -1.810 -5.031 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.482 0.450 -3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.823 -0.235 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.814 -0.567 -5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.734 0.770 -5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.887 1.691 -3.232 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.195 0.693 -3.835 1.00 0.00 H new ATOM 0 HE ARG A 20 7.371 3.247 -4.875 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.566 0.075 -5.881 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.329 0.701 -7.346 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.351 4.037 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.207 2.933 -7.841 1.00 0.00 H new ATOM 330 N ASP A 21 6.962 -2.438 -3.153 1.00 0.00 N ATOM 331 CA ASP A 21 7.900 -3.373 -2.522 1.00 0.00 C ATOM 332 C ASP A 21 7.285 -4.087 -1.315 1.00 0.00 C ATOM 333 O ASP A 21 7.635 -3.808 -0.168 1.00 0.00 O ATOM 334 CB ASP A 21 9.168 -2.633 -2.093 1.00 0.00 C ATOM 335 CG ASP A 21 10.123 -2.406 -3.248 1.00 0.00 C ATOM 336 OD1 ASP A 21 9.670 -2.452 -4.411 1.00 0.00 O ATOM 337 OD2 ASP A 21 11.325 -2.182 -2.990 1.00 0.00 O ATOM 0 H ASP A 21 7.396 -1.579 -3.491 1.00 0.00 H new ATOM 0 HA ASP A 21 8.146 -4.133 -3.263 1.00 0.00 H new ATOM 0 HB2 ASP A 21 8.895 -1.672 -1.657 1.00 0.00 H new ATOM 0 HB3 ASP A 21 9.673 -3.204 -1.314 1.00 0.00 H new ATOM 342 N GLY A 22 6.370 -5.011 -1.588 1.00 0.00 N ATOM 343 CA GLY A 22 5.717 -5.758 -0.530 1.00 0.00 C ATOM 344 C GLY A 22 4.997 -4.867 0.462 1.00 0.00 C ATOM 345 O GLY A 22 4.721 -5.282 1.587 1.00 0.00 O ATOM 0 H GLY A 22 6.068 -5.257 -2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.003 -6.454 -0.971 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.460 -6.355 -0.002 1.00 0.00 H new ATOM 349 N CYS A 23 4.687 -3.640 0.052 1.00 0.00 N ATOM 350 CA CYS A 23 3.995 -2.705 0.933 1.00 0.00 C ATOM 351 C CYS A 23 2.910 -1.934 0.188 1.00 0.00 C ATOM 352 O CYS A 23 2.909 -1.873 -1.039 1.00 0.00 O ATOM 353 CB CYS A 23 4.991 -1.728 1.559 1.00 0.00 C ATOM 354 SG CYS A 23 6.202 -2.512 2.673 1.00 0.00 S ATOM 0 H CYS A 23 4.902 -3.273 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 23 3.517 -3.286 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.527 -1.212 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.439 -0.970 2.115 1.00 0.00 H new ATOM 359 N CYS A 24 1.991 -1.341 0.945 1.00 0.00 N ATOM 360 CA CYS A 24 0.901 -0.567 0.365 1.00 0.00 C ATOM 361 C CYS A 24 1.281 0.905 0.276 1.00 0.00 C ATOM 362 O CYS A 24 1.696 1.508 1.266 1.00 0.00 O ATOM 363 CB CYS A 24 -0.373 -0.721 1.200 1.00 0.00 C ATOM 364 SG CYS A 24 -0.892 -2.449 1.460 1.00 0.00 S ATOM 0 H CYS A 24 1.981 -1.383 1.964 1.00 0.00 H new ATOM 0 HA CYS A 24 0.713 -0.947 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.217 -0.250 2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.183 -0.180 0.710 1.00 0.00 H new ATOM 369 N ASN A 25 1.143 1.480 -0.912 1.00 0.00 N ATOM 370 CA ASN A 25 1.480 2.884 -1.114 1.00 0.00 C ATOM 371 C ASN A 25 0.262 3.690 -1.544 1.00 0.00 C ATOM 372 O ASN A 25 -0.661 3.163 -2.169 1.00 0.00 O ATOM 373 CB ASN A 25 2.597 3.021 -2.151 1.00 0.00 C ATOM 374 CG ASN A 25 3.908 2.454 -1.658 1.00 0.00 C ATOM 375 OD1 ASN A 25 3.956 1.137 -1.522 1.00 0.00 O flip ATOM 376 ND2 ASN A 25 4.863 3.188 -1.404 1.00 0.00 N flip ATOM 0 H ASN A 25 0.803 1.000 -1.745 1.00 0.00 H new ATOM 0 HA ASN A 25 1.829 3.283 -0.162 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.304 2.509 -3.068 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.730 4.073 -2.402 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.777 4.197 -1.525 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.740 2.787 -1.073 1.00 0.00 H new ATOM 383 N VAL A 26 0.271 4.973 -1.197 1.00 0.00 N ATOM 384 CA VAL A 26 -0.829 5.872 -1.537 1.00 0.00 C ATOM 385 C VAL A 26 -0.604 6.547 -2.890 1.00 0.00 C ATOM 386 O VAL A 26 -1.458 7.297 -3.364 1.00 0.00 O ATOM 387 CB VAL A 26 -1.040 6.980 -0.470 1.00 0.00 C ATOM 388 CG1 VAL A 26 -2.316 6.735 0.311 1.00 0.00 C ATOM 389 CG2 VAL A 26 0.149 7.094 0.477 1.00 0.00 C ATOM 0 H VAL A 26 1.030 5.416 -0.679 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.719 5.244 -1.578 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.128 7.927 -1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.445 7.523 1.053 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.166 6.737 -0.371 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.256 5.769 0.813 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.041 7.881 1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.294 6.146 0.995 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.046 7.337 -0.093 1.00 0.00 H new ATOM 399 N ILE A 27 0.548 6.293 -3.502 1.00 0.00 N ATOM 400 CA ILE A 27 0.872 6.895 -4.789 1.00 0.00 C ATOM 401 C ILE A 27 0.268 6.100 -5.944 1.00 0.00 C ATOM 402 O ILE A 27 1.029 5.693 -6.849 1.00 0.00 O ATOM 403 CB ILE A 27 2.398 7.009 -4.977 1.00 0.00 C ATOM 404 CG1 ILE A 27 2.723 7.767 -6.266 1.00 0.00 C ATOM 405 CG2 ILE A 27 3.042 5.628 -4.987 1.00 0.00 C ATOM 406 CD1 ILE A 27 3.988 8.592 -6.179 1.00 0.00 C ATOM 407 OXT ILE A 27 -0.963 5.889 -5.934 1.00 0.00 O ATOM 0 H ILE A 27 1.270 5.677 -3.129 1.00 0.00 H new ATOM 0 HA ILE A 27 0.439 7.895 -4.794 1.00 0.00 H new ATOM 0 HB ILE A 27 2.808 7.569 -4.137 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.820 7.053 -7.083 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.888 8.422 -6.513 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.119 5.730 -5.121 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.840 5.125 -4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.629 5.040 -5.806 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.156 9.101 -7.128 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.887 9.330 -5.384 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.834 7.939 -5.963 1.00 0.00 H new TER 419 ILE A 27