USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 18 ASN : amide:sc= -1.09! C(o=-0.57!,f=-4.7!) USER MOD Set 1.2: A 21 TYR OH : rot -172:sc= 0.523 USER MOD Single : A 1 GLY N :NH3+ 150:sc= -1.08 (180deg=-2.09!) USER MOD Single : A 2 ASN : amide:sc= -0.152 K(o=-0.15,f=-1.1) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.686 X(o=-0.69,f=-0.9) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.0468 X(o=0.047,f=-0.26) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.610 10.461 2.367 1.00 1.00 N ATOM 2 CA GLY A 1 6.593 9.008 2.379 1.00 1.00 C ATOM 3 C GLY A 1 6.803 8.469 3.796 1.00 1.00 C ATOM 4 O GLY A 1 7.094 7.288 3.977 1.00 1.00 O ATOM 0 H1 GLY A 1 6.970 10.796 1.451 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.645 10.821 2.513 1.00 1.00 H new ATOM 0 H3 GLY A 1 7.227 10.807 3.129 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.642 8.649 1.987 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.374 8.626 1.721 1.00 1.00 H new ATOM 10 N ASN A 2 6.648 9.361 4.763 1.00 1.00 N ATOM 11 CA ASN A 2 6.818 8.990 6.158 1.00 1.00 C ATOM 12 C ASN A 2 5.570 8.248 6.639 1.00 1.00 C ATOM 13 O ASN A 2 5.584 7.624 7.699 1.00 1.00 O ATOM 14 CB ASN A 2 7.001 10.227 7.039 1.00 1.00 C ATOM 15 CG ASN A 2 5.783 11.149 6.949 1.00 1.00 C ATOM 16 OD1 ASN A 2 5.613 11.906 6.008 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.948 11.043 7.979 1.00 1.00 N ATOM 0 H ASN A 2 6.407 10.340 4.608 1.00 1.00 H new ATOM 0 HA ASN A 2 7.704 8.359 6.234 1.00 1.00 H new ATOM 0 HB2 ASN A 2 7.155 9.921 8.074 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.895 10.769 6.731 1.00 1.00 H new ATOM 0 HD21 ASN A 2 4.105 11.616 8.013 1.00 1.00 H new ATOM 0 HD22 ASN A 2 5.151 10.388 8.735 1.00 1.00 H new ATOM 24 N ASP A 3 4.519 8.339 5.836 1.00 1.00 N ATOM 25 CA ASP A 3 3.265 7.684 6.166 1.00 1.00 C ATOM 26 C ASP A 3 2.980 6.589 5.136 1.00 1.00 C ATOM 27 O ASP A 3 3.191 6.786 3.941 1.00 1.00 O ATOM 28 CB ASP A 3 2.101 8.676 6.136 1.00 1.00 C ATOM 29 CG ASP A 3 2.057 9.657 7.309 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.671 9.209 8.410 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.411 10.834 7.078 1.00 1.00 O ATOM 0 H ASP A 3 4.511 8.857 4.957 1.00 1.00 H new ATOM 0 HA ASP A 3 3.357 7.266 7.168 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.152 9.245 5.208 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.166 8.116 6.115 1.00 1.00 H new ATOM 36 N TYR A 4 2.505 5.458 5.638 1.00 1.00 N ATOM 37 CA TYR A 4 2.189 4.332 4.777 1.00 1.00 C ATOM 38 C TYR A 4 1.494 3.219 5.563 1.00 1.00 C ATOM 39 O TYR A 4 0.982 3.453 6.657 1.00 1.00 O ATOM 40 CB TYR A 4 3.530 3.810 4.255 1.00 1.00 C ATOM 41 CG TYR A 4 4.651 3.825 5.296 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.648 2.908 6.327 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.666 4.756 5.204 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.703 2.922 7.307 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.721 4.771 6.184 1.00 1.00 C ATOM 46 CZ TYR A 4 6.687 3.853 7.187 1.00 1.00 C ATOM 47 OH TYR A 4 7.684 3.866 8.113 1.00 1.00 O ATOM 0 H TYR A 4 2.332 5.298 6.630 1.00 1.00 H new ATOM 0 HA TYR A 4 1.519 4.639 3.974 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.396 2.790 3.895 1.00 1.00 H new ATOM 0 HB3 TYR A 4 3.835 4.413 3.399 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.854 2.179 6.399 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.669 5.473 4.397 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.713 2.210 8.119 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.521 5.494 6.124 1.00 1.00 H new ATOM 0 HH TYR A 4 8.318 4.583 7.901 1.00 1.00 H new ATOM 57 N GLU A 5 1.497 2.031 4.975 1.00 1.00 N ATOM 58 CA GLU A 5 0.873 0.881 5.607 1.00 1.00 C ATOM 59 C GLU A 5 1.357 -0.413 4.950 1.00 1.00 C ATOM 60 O GLU A 5 0.767 -0.878 3.977 1.00 1.00 O ATOM 61 CB GLU A 5 -0.652 0.987 5.552 1.00 1.00 C ATOM 62 CG GLU A 5 -1.220 1.429 6.902 1.00 1.00 C ATOM 63 CD GLU A 5 -1.273 0.257 7.885 1.00 1.00 C ATOM 64 OE1 GLU A 5 -1.712 -0.830 7.450 1.00 1.00 O ATOM 65 OE2 GLU A 5 -0.873 0.474 9.049 1.00 1.00 O ATOM 0 H GLU A 5 1.922 1.840 4.068 1.00 1.00 H new ATOM 0 HA GLU A 5 1.166 0.864 6.657 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.943 1.700 4.780 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.077 0.023 5.273 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.604 2.228 7.316 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.221 1.837 6.763 1.00 1.00 H new ATOM 72 N ASP A 6 2.428 -0.958 5.509 1.00 1.00 N ATOM 73 CA ASP A 6 2.998 -2.190 4.990 1.00 1.00 C ATOM 74 C ASP A 6 2.252 -3.384 5.589 1.00 1.00 C ATOM 75 O ASP A 6 2.509 -3.774 6.727 1.00 1.00 O ATOM 76 CB ASP A 6 4.474 -2.316 5.370 1.00 1.00 C ATOM 77 CG ASP A 6 5.423 -1.406 4.588 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.508 -1.600 3.356 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.043 -0.538 5.239 1.00 1.00 O ATOM 0 H ASP A 6 2.916 -0.569 6.316 1.00 1.00 H new ATOM 0 HA ASP A 6 2.905 -2.174 3.904 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.580 -2.099 6.433 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.784 -3.351 5.224 1.00 1.00 H new ATOM 84 N ARG A 7 1.343 -3.931 4.795 1.00 1.00 N ATOM 85 CA ARG A 7 0.557 -5.073 5.233 1.00 1.00 C ATOM 86 C ARG A 7 -0.027 -5.809 4.025 1.00 1.00 C ATOM 87 O ARG A 7 0.364 -6.938 3.733 1.00 1.00 O ATOM 88 CB ARG A 7 -0.582 -4.637 6.156 1.00 1.00 C ATOM 89 CG ARG A 7 -0.355 -5.142 7.582 1.00 1.00 C ATOM 90 CD ARG A 7 -1.227 -4.377 8.580 1.00 1.00 C ATOM 91 NE ARG A 7 -0.645 -3.042 8.842 1.00 1.00 N ATOM 92 CZ ARG A 7 0.483 -2.837 9.536 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.108 -3.870 10.117 1.00 1.00 N ATOM 94 NH2 ARG A 7 0.985 -1.600 9.650 1.00 1.00 N ATOM 0 H ARG A 7 1.133 -3.605 3.852 1.00 1.00 H new ATOM 0 HA ARG A 7 1.220 -5.740 5.784 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.657 -3.550 6.159 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.529 -5.020 5.777 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.583 -6.206 7.635 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.696 -5.028 7.849 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.238 -4.271 8.186 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.305 -4.938 9.511 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.133 -2.227 8.471 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.725 -4.812 10.031 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.967 -3.715 10.645 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.509 -0.814 9.208 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.844 -1.445 10.178 1.00 1.00 H new ATOM 108 N TYR A 8 -0.954 -5.139 3.356 1.00 1.00 N ATOM 109 CA TYR A 8 -1.596 -5.715 2.187 1.00 1.00 C ATOM 110 C TYR A 8 -0.669 -6.711 1.487 1.00 1.00 C ATOM 111 O TYR A 8 0.284 -6.312 0.819 1.00 1.00 O ATOM 112 CB TYR A 8 -1.877 -4.546 1.241 1.00 1.00 C ATOM 113 CG TYR A 8 -3.340 -4.436 0.806 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.908 -5.430 0.035 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.092 -3.342 1.184 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.284 -5.326 -0.375 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.469 -3.238 0.775 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.997 -4.235 0.016 1.00 1.00 C ATOM 119 OH TYR A 8 -7.297 -4.137 -0.371 1.00 1.00 O ATOM 0 H TYR A 8 -1.276 -4.203 3.601 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.502 -6.250 2.471 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.583 -3.617 1.730 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.252 -4.651 0.354 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.320 -6.286 -0.261 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.648 -2.564 1.787 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.740 -6.096 -0.979 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.068 -2.388 1.065 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.682 -3.307 -0.019 1.00 1.00 H new ATOM 129 N TYR A 9 -0.981 -7.986 1.663 1.00 1.00 N ATOM 130 CA TYR A 9 -0.187 -9.042 1.057 1.00 1.00 C ATOM 131 C TYR A 9 0.187 -8.687 -0.384 1.00 1.00 C ATOM 132 O TYR A 9 -0.666 -8.688 -1.269 1.00 1.00 O ATOM 133 CB TYR A 9 -1.077 -10.286 1.048 1.00 1.00 C ATOM 134 CG TYR A 9 -2.570 -9.985 1.188 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.101 -9.684 2.425 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.387 -10.013 0.075 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.507 -9.400 2.557 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.792 -9.729 0.206 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.283 -9.437 1.441 1.00 1.00 C ATOM 140 OH TYR A 9 -6.611 -9.169 1.565 1.00 1.00 O ATOM 0 H TYR A 9 -1.773 -8.312 2.217 1.00 1.00 H new ATOM 0 HA TYR A 9 0.738 -9.194 1.613 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.913 -10.831 0.118 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.772 -10.944 1.862 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.462 -9.661 3.295 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.972 -10.248 -0.894 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.935 -9.163 3.520 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.442 -9.747 -0.656 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.041 -9.231 0.686 1.00 1.00 H new ATOM 150 N ARG A 10 1.465 -8.393 -0.574 1.00 1.00 N ATOM 151 CA ARG A 10 1.963 -8.037 -1.891 1.00 1.00 C ATOM 152 C ARG A 10 2.217 -9.297 -2.721 1.00 1.00 C ATOM 153 O ARG A 10 3.241 -9.958 -2.556 1.00 1.00 O ATOM 154 CB ARG A 10 3.260 -7.231 -1.791 1.00 1.00 C ATOM 155 CG ARG A 10 3.018 -5.885 -1.105 1.00 1.00 C ATOM 156 CD ARG A 10 3.266 -5.986 0.402 1.00 1.00 C ATOM 157 NE ARG A 10 3.627 -4.657 0.945 1.00 1.00 N ATOM 158 CZ ARG A 10 2.809 -3.596 0.941 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.585 -3.695 0.406 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.216 -2.435 1.473 1.00 1.00 N ATOM 0 H ARG A 10 2.170 -8.394 0.163 1.00 1.00 H new ATOM 0 HA ARG A 10 1.204 -7.424 -2.377 1.00 1.00 H new ATOM 0 HB2 ARG A 10 4.003 -7.799 -1.232 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.668 -7.067 -2.788 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.675 -5.130 -1.536 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.994 -5.558 -1.288 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.373 -6.362 0.902 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.066 -6.699 0.600 1.00 1.00 H new ATOM 0 HE ARG A 10 4.557 -4.542 1.348 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.275 -4.579 0.001 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.963 -2.887 0.403 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.148 -2.360 1.881 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.594 -1.627 1.470 1.00 1.00 H new ATOM 174 N GLU A 11 1.266 -9.593 -3.596 1.00 1.00 N ATOM 175 CA GLU A 11 1.374 -10.762 -4.451 1.00 1.00 C ATOM 176 C GLU A 11 1.653 -10.339 -5.895 1.00 1.00 C ATOM 177 O GLU A 11 2.691 -10.685 -6.457 1.00 1.00 O ATOM 178 CB GLU A 11 0.111 -11.622 -4.366 1.00 1.00 C ATOM 179 CG GLU A 11 -0.813 -11.130 -3.250 1.00 1.00 C ATOM 180 CD GLU A 11 -0.419 -11.740 -1.904 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.685 -11.401 -1.428 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.233 -12.533 -1.381 1.00 1.00 O ATOM 0 H GLU A 11 0.418 -9.043 -3.731 1.00 1.00 H new ATOM 0 HA GLU A 11 2.210 -11.368 -4.102 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.417 -11.594 -5.319 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.386 -12.661 -4.184 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.767 -10.043 -3.188 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.845 -11.393 -3.485 1.00 1.00 H new ATOM 189 N ASN A 12 0.709 -9.597 -6.454 1.00 1.00 N ATOM 190 CA ASN A 12 0.840 -9.124 -7.821 1.00 1.00 C ATOM 191 C ASN A 12 -0.534 -8.701 -8.345 1.00 1.00 C ATOM 192 O ASN A 12 -0.792 -7.514 -8.533 1.00 1.00 O ATOM 193 CB ASN A 12 1.376 -10.226 -8.737 1.00 1.00 C ATOM 194 CG ASN A 12 0.972 -9.976 -10.191 1.00 1.00 C ATOM 195 OD1 ASN A 12 1.084 -8.879 -10.714 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.497 -11.051 -10.813 1.00 1.00 N ATOM 0 H ASN A 12 -0.150 -9.312 -5.985 1.00 1.00 H new ATOM 0 HA ASN A 12 1.536 -8.285 -7.821 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.462 -10.271 -8.660 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.993 -11.193 -8.411 1.00 1.00 H new ATOM 0 HD21 ASN A 12 0.200 -10.987 -11.787 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.430 -11.939 -10.316 1.00 1.00 H new ATOM 203 N MET A 13 -1.380 -9.697 -8.564 1.00 1.00 N ATOM 204 CA MET A 13 -2.721 -9.444 -9.062 1.00 1.00 C ATOM 205 C MET A 13 -3.527 -8.608 -8.065 1.00 1.00 C ATOM 206 O MET A 13 -2.967 -8.044 -7.127 1.00 1.00 O ATOM 207 CB MET A 13 -3.435 -10.775 -9.307 1.00 1.00 C ATOM 208 CG MET A 13 -2.731 -11.582 -10.399 1.00 1.00 C ATOM 209 SD MET A 13 -3.765 -12.941 -10.917 1.00 1.00 S ATOM 210 CE MET A 13 -3.242 -14.190 -9.754 1.00 1.00 C ATOM 0 H MET A 13 -1.162 -10.681 -8.406 1.00 1.00 H new ATOM 0 HA MET A 13 -2.643 -8.887 -9.996 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.462 -11.353 -8.383 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.469 -10.589 -9.597 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.508 -10.939 -11.251 1.00 1.00 H new ATOM 0 HG3 MET A 13 -1.779 -11.960 -10.027 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.793 -15.112 -9.938 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.175 -14.375 -9.874 1.00 1.00 H new ATOM 0 HE3 MET A 13 -3.438 -13.847 -8.738 1.00 1.00 H new ATOM 220 N TYR A 14 -4.830 -8.555 -8.303 1.00 1.00 N ATOM 221 CA TYR A 14 -5.718 -7.798 -7.438 1.00 1.00 C ATOM 222 C TYR A 14 -5.740 -8.385 -6.026 1.00 1.00 C ATOM 223 O TYR A 14 -6.670 -9.104 -5.662 1.00 1.00 O ATOM 224 CB TYR A 14 -7.114 -7.925 -8.052 1.00 1.00 C ATOM 225 CG TYR A 14 -8.207 -7.196 -7.268 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.895 -6.543 -6.093 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.506 -7.192 -7.736 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.924 -5.857 -5.356 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.535 -6.506 -6.999 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.193 -5.872 -5.845 1.00 1.00 C ATOM 231 OH TYR A 14 -11.165 -5.224 -5.148 1.00 1.00 O ATOM 0 H TYR A 14 -5.291 -9.024 -9.082 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.387 -6.762 -7.361 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.089 -7.535 -9.069 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.374 -8.981 -8.122 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.879 -6.547 -5.726 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.750 -7.704 -8.655 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.693 -5.342 -4.435 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.555 -6.495 -7.354 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.021 -5.318 -5.616 1.00 1.00 H new ATOM 241 N ARG A 15 -4.704 -8.057 -5.267 1.00 1.00 N ATOM 242 CA ARG A 15 -4.593 -8.543 -3.902 1.00 1.00 C ATOM 243 C ARG A 15 -4.195 -7.402 -2.963 1.00 1.00 C ATOM 244 O ARG A 15 -4.185 -7.571 -1.745 1.00 1.00 O ATOM 245 CB ARG A 15 -3.557 -9.664 -3.799 1.00 1.00 C ATOM 246 CG ARG A 15 -4.199 -11.029 -4.052 1.00 1.00 C ATOM 247 CD ARG A 15 -4.494 -11.749 -2.735 1.00 1.00 C ATOM 248 NE ARG A 15 -4.963 -13.126 -3.004 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.396 -14.227 -2.493 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.301 -14.123 -1.727 1.00 1.00 N ATOM 251 NH2 ARG A 15 -4.923 -15.433 -2.748 1.00 1.00 N ATOM 0 H ARG A 15 -3.934 -7.461 -5.572 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.567 -8.936 -3.610 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.759 -9.494 -4.522 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.099 -9.651 -2.810 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.123 -10.901 -4.616 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.535 -11.640 -4.663 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.596 -11.776 -2.117 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.251 -11.202 -2.174 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.769 -13.245 -3.617 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.899 -13.206 -1.533 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -2.869 -14.961 -1.338 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -5.756 -15.513 -3.331 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.491 -16.271 -2.359 1.00 1.00 H new ATOM 265 N TYR A 16 -3.876 -6.266 -3.566 1.00 1.00 N ATOM 266 CA TYR A 16 -3.478 -5.098 -2.799 1.00 1.00 C ATOM 267 C TYR A 16 -3.297 -3.881 -3.709 1.00 1.00 C ATOM 268 O TYR A 16 -2.904 -4.020 -4.866 1.00 1.00 O ATOM 269 CB TYR A 16 -2.132 -5.450 -2.163 1.00 1.00 C ATOM 270 CG TYR A 16 -0.921 -4.970 -2.964 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.561 -5.619 -4.127 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.187 -3.887 -2.524 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.579 -5.168 -4.881 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.953 -3.435 -3.278 1.00 1.00 C ATOM 275 CZ TYR A 16 1.280 -4.098 -4.420 1.00 1.00 C ATOM 276 OH TYR A 16 2.358 -3.671 -5.132 1.00 1.00 O ATOM 0 H TYR A 16 -3.885 -6.130 -4.577 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.237 -4.848 -2.058 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.089 -5.016 -1.164 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.070 -6.532 -2.043 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.135 -6.466 -4.472 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.468 -3.378 -1.614 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.871 -5.668 -5.793 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.535 -2.589 -2.945 1.00 1.00 H new ATOM 0 HH TYR A 16 2.760 -2.898 -4.684 1.00 1.00 H new ATOM 286 N PRO A 17 -3.599 -2.685 -3.136 1.00 1.00 N ATOM 287 CA PRO A 17 -3.473 -1.445 -3.882 1.00 1.00 C ATOM 288 C PRO A 17 -2.004 -1.041 -4.031 1.00 1.00 C ATOM 289 O PRO A 17 -1.408 -1.234 -5.090 1.00 1.00 O ATOM 290 CB PRO A 17 -4.291 -0.430 -3.100 1.00 1.00 C ATOM 291 CG PRO A 17 -4.460 -1.016 -1.707 1.00 1.00 C ATOM 292 CD PRO A 17 -4.067 -2.483 -1.767 1.00 1.00 C ATOM 0 HA PRO A 17 -3.841 -1.531 -4.904 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.783 0.533 -3.060 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.258 -0.260 -3.573 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.836 -0.483 -0.990 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.492 -0.911 -1.371 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.285 -2.714 -1.043 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.914 -3.130 -1.538 1.00 1.00 H new ATOM 300 N ASN A 18 -1.463 -0.489 -2.955 1.00 1.00 N ATOM 301 CA ASN A 18 -0.076 -0.056 -2.953 1.00 1.00 C ATOM 302 C ASN A 18 0.336 0.313 -1.527 1.00 1.00 C ATOM 303 O ASN A 18 1.100 -0.410 -0.890 1.00 1.00 O ATOM 304 CB ASN A 18 0.118 1.178 -3.837 1.00 1.00 C ATOM 305 CG ASN A 18 -1.227 1.718 -4.326 1.00 1.00 C ATOM 306 OD1 ASN A 18 -2.047 2.200 -3.561 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.408 1.612 -5.639 1.00 1.00 N ATOM 0 H ASN A 18 -1.960 -0.332 -2.078 1.00 1.00 H new ATOM 0 HA ASN A 18 0.533 -0.874 -3.338 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.643 1.952 -3.277 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.744 0.923 -4.692 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.274 1.945 -6.063 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.681 1.198 -6.222 1.00 1.00 H new ATOM 314 N GLN A 19 -0.188 1.440 -1.067 1.00 1.00 N ATOM 315 CA GLN A 19 0.116 1.915 0.272 1.00 1.00 C ATOM 316 C GLN A 19 1.602 2.261 0.388 1.00 1.00 C ATOM 317 O GLN A 19 2.231 1.978 1.407 1.00 1.00 O ATOM 318 CB GLN A 19 -0.291 0.882 1.325 1.00 1.00 C ATOM 319 CG GLN A 19 -1.567 0.148 0.910 1.00 1.00 C ATOM 320 CD GLN A 19 -2.436 -0.173 2.128 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.615 0.136 2.181 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.790 -0.811 3.100 1.00 1.00 N ATOM 0 H GLN A 19 -0.821 2.038 -1.598 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.463 2.820 0.456 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.516 0.163 1.465 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.448 1.377 2.283 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.131 0.761 0.208 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.308 -0.775 0.391 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.802 -1.040 2.991 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.283 -1.072 3.954 1.00 1.00 H new ATOM 331 N VAL A 20 2.120 2.867 -0.670 1.00 1.00 N ATOM 332 CA VAL A 20 3.520 3.255 -0.699 1.00 1.00 C ATOM 333 C VAL A 20 3.672 4.541 -1.514 1.00 1.00 C ATOM 334 O VAL A 20 3.729 4.499 -2.742 1.00 1.00 O ATOM 335 CB VAL A 20 4.370 2.102 -1.237 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.464 0.966 -0.216 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.824 1.595 -2.573 1.00 1.00 C ATOM 0 H VAL A 20 1.595 3.099 -1.514 1.00 1.00 H new ATOM 0 HA VAL A 20 3.880 3.465 0.308 1.00 1.00 H new ATOM 0 HB VAL A 20 5.377 2.481 -1.409 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.074 0.160 -0.624 1.00 1.00 H new ATOM 0 HG12 VAL A 20 4.921 1.338 0.701 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.465 0.590 0.003 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.446 0.776 -2.933 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.802 1.242 -2.438 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.834 2.406 -3.301 1.00 1.00 H new ATOM 347 N TYR A 21 3.732 5.654 -0.797 1.00 1.00 N ATOM 348 CA TYR A 21 3.876 6.950 -1.438 1.00 1.00 C ATOM 349 C TYR A 21 3.659 8.085 -0.436 1.00 1.00 C ATOM 350 O TYR A 21 3.389 7.837 0.738 1.00 1.00 O ATOM 351 CB TYR A 21 2.784 7.015 -2.508 1.00 1.00 C ATOM 352 CG TYR A 21 1.530 6.208 -2.167 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.009 6.249 -0.890 1.00 1.00 C ATOM 354 CD2 TYR A 21 0.919 5.438 -3.137 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.172 5.490 -0.569 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.261 4.679 -2.816 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.749 4.742 -1.547 1.00 1.00 C ATOM 358 OH TYR A 21 -1.864 4.025 -1.244 1.00 1.00 O ATOM 0 H TYR A 21 3.684 5.685 0.221 1.00 1.00 H new ATOM 0 HA TYR A 21 4.877 7.063 -1.854 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.502 8.057 -2.662 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.192 6.652 -3.451 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.487 6.850 -0.131 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.327 5.405 -4.137 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.590 5.514 0.426 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.748 4.073 -3.565 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.093 3.443 -1.998 1.00 1.00 H new ATOM 368 N TYR A 22 3.785 9.305 -0.935 1.00 1.00 N ATOM 369 CA TYR A 22 3.606 10.479 -0.098 1.00 1.00 C ATOM 370 C TYR A 22 2.208 11.073 -0.278 1.00 1.00 C ATOM 371 O TYR A 22 2.062 12.277 -0.480 1.00 1.00 O ATOM 372 CB TYR A 22 4.645 11.498 -0.572 1.00 1.00 C ATOM 373 CG TYR A 22 4.985 11.393 -2.060 1.00 1.00 C ATOM 374 CD1 TYR A 22 4.046 11.746 -3.009 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.229 10.946 -2.454 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.366 11.648 -4.409 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.549 10.848 -3.855 1.00 1.00 C ATOM 378 CZ TYR A 22 5.602 11.204 -4.763 1.00 1.00 C ATOM 379 OH TYR A 22 5.904 11.111 -6.086 1.00 1.00 O ATOM 0 H TYR A 22 4.009 9.506 -1.909 1.00 1.00 H new ATOM 0 HA TYR A 22 3.723 10.221 0.954 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.275 12.502 -0.364 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.558 11.368 0.009 1.00 1.00 H new ATOM 0 HD1 TYR A 22 3.072 12.096 -2.701 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.963 10.669 -1.712 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.641 11.921 -5.161 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.519 10.500 -4.177 1.00 1.00 H new ATOM 0 HH TYR A 22 6.821 10.781 -6.190 1.00 1.00 H new ATOM 389 N ARG A 23 1.214 10.200 -0.198 1.00 1.00 N ATOM 390 CA ARG A 23 -0.168 10.622 -0.349 1.00 1.00 C ATOM 391 C ARG A 23 -0.887 10.579 1.001 1.00 1.00 C ATOM 392 O ARG A 23 -1.690 11.458 1.309 1.00 1.00 O ATOM 393 CB ARG A 23 -0.911 9.729 -1.344 1.00 1.00 C ATOM 394 CG ARG A 23 -1.006 10.399 -2.717 1.00 1.00 C ATOM 395 CD ARG A 23 -0.239 9.598 -3.772 1.00 1.00 C ATOM 396 NE ARG A 23 -0.739 8.205 -3.812 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.912 7.843 -4.349 1.00 1.00 C ATOM 398 NH1 ARG A 23 -2.711 8.768 -4.899 1.00 1.00 N ATOM 399 NH2 ARG A 23 -2.286 6.557 -4.338 1.00 1.00 N ATOM 0 H ARG A 23 1.339 9.202 -0.030 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.163 11.644 -0.729 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.395 8.773 -1.437 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.912 9.515 -0.969 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.052 10.487 -3.011 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.605 11.411 -2.661 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.357 10.064 -4.751 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.826 9.604 -3.542 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.154 7.475 -3.405 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -2.426 9.747 -4.909 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -3.604 8.493 -5.308 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.678 5.853 -3.921 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -3.179 6.282 -4.747 1.00 1.00 H new ATOM 413 N PRO A 24 -0.564 9.520 1.790 1.00 1.00 N ATOM 414 CA PRO A 24 -1.171 9.350 3.099 1.00 1.00 C ATOM 415 C PRO A 24 -0.573 10.330 4.111 1.00 1.00 C ATOM 416 O PRO A 24 -0.906 10.286 5.295 1.00 1.00 O ATOM 417 CB PRO A 24 -0.921 7.895 3.463 1.00 1.00 C ATOM 418 CG PRO A 24 0.210 7.428 2.562 1.00 1.00 C ATOM 419 CD PRO A 24 0.383 8.459 1.458 1.00 1.00 C ATOM 0 HA PRO A 24 -2.239 9.569 3.099 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.649 7.797 4.514 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.817 7.294 3.308 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.133 7.321 3.132 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -0.018 6.450 2.138 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.405 8.836 1.425 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.170 8.030 0.479 1.00 1.00 H new ATOM 427 N VAL A 25 0.299 11.192 3.609 1.00 1.00 N ATOM 428 CA VAL A 25 0.946 12.181 4.454 1.00 1.00 C ATOM 429 C VAL A 25 0.025 13.393 4.609 1.00 1.00 C ATOM 430 O VAL A 25 0.240 14.233 5.482 1.00 1.00 O ATOM 431 CB VAL A 25 2.318 12.541 3.881 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.248 11.327 3.881 1.00 1.00 C ATOM 433 CG2 VAL A 25 2.187 13.132 2.476 1.00 1.00 C ATOM 0 H VAL A 25 0.573 11.226 2.627 1.00 1.00 H new ATOM 0 HA VAL A 25 1.121 11.777 5.451 1.00 1.00 H new ATOM 0 HB VAL A 25 2.761 13.301 4.524 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.216 11.610 3.469 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.379 10.969 4.902 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.812 10.535 3.272 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.177 13.379 2.092 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.714 12.404 1.818 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.577 14.035 2.516 1.00 1.00 H new ATOM 443 N CYS A 26 -0.981 13.446 3.748 1.00 1.00 N ATOM 444 CA CYS A 26 -1.935 14.542 3.778 1.00 1.00 C ATOM 445 C CYS A 26 -2.713 14.465 5.093 1.00 1.00 C ATOM 446 O CYS A 26 -3.597 13.585 5.178 1.00 1.00 O ATOM 447 CB CYS A 26 -2.863 14.517 2.562 1.00 1.00 C ATOM 448 SG CYS A 26 -2.102 15.435 1.175 1.00 1.00 S ATOM 449 OXT CYS A 26 -2.407 15.287 5.983 1.00 1.00 O ATOM 0 H CYS A 26 -1.156 12.748 3.025 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.404 15.492 3.727 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -3.057 13.487 2.264 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -3.825 14.961 2.819 1.00 1.00 H new ATOM 0 HG CYS A 26 -2.897 15.406 0.147 1.00 1.00 H new TER 455 CYS A 26