USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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= -0.0418 X(o=-0.042,f=-0.29) USER MOD Single : A 1 GLN N :NH3+ 170:sc= 0 (180deg=-0.101) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= -0.012 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.552 F(o=-2.2,f=-0.55) USER MOD Single : A 10 SER OG : rot 68:sc= 0.501 USER MOD Single : A 13 ASN : amide:sc= -4.03! C(o=-4!,f=-3.9!) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.23 F(o=-3.4!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 6.093 7.120 4.378 1.00 0.00 N ATOM 2 CA GLN A 1 7.044 6.074 4.836 1.00 0.00 C ATOM 3 C GLN A 1 6.336 5.010 5.667 1.00 0.00 C ATOM 4 O GLN A 1 6.878 4.518 6.657 1.00 0.00 O ATOM 5 CB GLN A 1 8.143 6.744 5.663 1.00 0.00 C ATOM 6 CG GLN A 1 9.294 5.815 6.012 1.00 0.00 C ATOM 7 CD GLN A 1 10.518 6.053 5.150 1.00 0.00 C ATOM 8 OE1 GLN A 1 10.959 7.189 4.979 1.00 0.00 O ATOM 9 NE2 GLN A 1 11.074 4.979 4.601 1.00 0.00 N ATOM 0 H1 GLN A 1 6.623 7.913 3.963 1.00 0.00 H new ATOM 0 H2 GLN A 1 5.454 6.719 3.662 1.00 0.00 H new ATOM 0 H3 GLN A 1 5.536 7.461 5.187 1.00 0.00 H new ATOM 0 HA GLN A 1 7.476 5.578 3.967 1.00 0.00 H new ATOM 0 HB2 GLN A 1 8.532 7.599 5.110 1.00 0.00 H new ATOM 0 HB3 GLN A 1 7.708 7.131 6.584 1.00 0.00 H new ATOM 0 HG2 GLN A 1 9.561 5.951 7.060 1.00 0.00 H new ATOM 0 HG3 GLN A 1 8.969 4.781 5.897 1.00 0.00 H new ATOM 0 HE21 GLN A 1 10.675 4.056 4.770 1.00 0.00 H new ATOM 0 HE22 GLN A 1 11.900 5.078 4.011 1.00 0.00 H new ATOM 20 N LEU A 2 5.121 4.659 5.258 1.00 0.00 N ATOM 21 CA LEU A 2 4.337 3.653 5.966 1.00 0.00 C ATOM 22 C LEU A 2 4.282 2.350 5.173 1.00 0.00 C ATOM 23 O LEU A 2 3.263 2.025 4.564 1.00 0.00 O ATOM 24 CB LEU A 2 2.920 4.168 6.224 1.00 0.00 C ATOM 25 CG LEU A 2 2.786 5.131 7.405 1.00 0.00 C ATOM 26 CD1 LEU A 2 3.355 4.507 8.669 1.00 0.00 C ATOM 27 CD2 LEU A 2 3.483 6.448 7.098 1.00 0.00 C ATOM 0 H LEU A 2 4.658 5.056 4.440 1.00 0.00 H new ATOM 0 HA LEU A 2 4.823 3.456 6.922 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.562 4.669 5.324 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.265 3.314 6.395 1.00 0.00 H new ATOM 0 HG LEU A 2 1.727 5.332 7.569 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.251 5.206 9.499 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.813 3.589 8.898 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.410 4.277 8.518 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.378 7.122 7.948 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.541 6.264 6.909 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.030 6.903 6.217 1.00 0.00 H new ATOM 39 N CYS A 3 5.385 1.608 5.183 1.00 0.00 N ATOM 40 CA CYS A 3 5.458 0.341 4.463 1.00 0.00 C ATOM 41 C CYS A 3 4.423 -0.644 4.994 1.00 0.00 C ATOM 42 O CYS A 3 4.713 -1.453 5.876 1.00 0.00 O ATOM 43 CB CYS A 3 6.861 -0.259 4.580 1.00 0.00 C ATOM 44 SG CYS A 3 7.503 -0.947 3.019 1.00 0.00 S ATOM 0 H CYS A 3 6.239 1.861 5.680 1.00 0.00 H new ATOM 0 HA CYS A 3 5.243 0.535 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.546 0.511 4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.847 -1.046 5.334 1.00 0.00 H new ATOM 49 N LEU A 4 3.214 -0.568 4.451 1.00 0.00 N ATOM 50 CA LEU A 4 2.129 -1.448 4.865 1.00 0.00 C ATOM 51 C LEU A 4 2.148 -2.748 4.067 1.00 0.00 C ATOM 52 O LEU A 4 1.760 -2.770 2.902 1.00 0.00 O ATOM 53 CB LEU A 4 0.784 -0.744 4.679 1.00 0.00 C ATOM 54 CG LEU A 4 0.019 -0.454 5.972 1.00 0.00 C ATOM 55 CD1 LEU A 4 0.213 0.994 6.394 1.00 0.00 C ATOM 56 CD2 LEU A 4 -1.459 -0.766 5.795 1.00 0.00 C ATOM 0 H LEU A 4 2.960 0.097 3.720 1.00 0.00 H new ATOM 0 HA LEU A 4 2.268 -1.689 5.919 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.953 0.197 4.156 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.156 -1.358 4.034 1.00 0.00 H new ATOM 0 HG LEU A 4 0.415 -1.096 6.759 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.338 1.181 7.315 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.273 1.186 6.560 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.156 1.654 5.609 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.989 -0.554 6.724 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.868 -0.149 4.995 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.581 -1.819 5.539 1.00 0.00 H new ATOM 68 N GLN A 5 2.598 -3.829 4.703 1.00 0.00 N ATOM 69 CA GLN A 5 2.666 -5.139 4.051 1.00 0.00 C ATOM 70 C GLN A 5 1.481 -5.356 3.111 1.00 0.00 C ATOM 71 O GLN A 5 0.338 -5.479 3.554 1.00 0.00 O ATOM 72 CB GLN A 5 2.709 -6.250 5.103 1.00 0.00 C ATOM 73 CG GLN A 5 4.099 -6.822 5.326 1.00 0.00 C ATOM 74 CD GLN A 5 4.387 -7.101 6.788 1.00 0.00 C ATOM 75 OE1 GLN A 5 3.948 -8.111 7.337 1.00 0.00 O ATOM 76 NE2 GLN A 5 5.128 -6.202 7.427 1.00 0.00 N ATOM 0 H GLN A 5 2.922 -3.825 5.670 1.00 0.00 H new ATOM 0 HA GLN A 5 3.579 -5.169 3.456 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.330 -5.860 6.047 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.039 -7.054 4.798 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.204 -7.745 4.756 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.842 -6.124 4.940 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.471 -5.379 6.932 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.354 -6.335 8.413 1.00 0.00 H new ATOM 85 N CYS A 6 1.760 -5.394 1.810 1.00 0.00 N ATOM 86 CA CYS A 6 0.715 -5.590 0.812 1.00 0.00 C ATOM 87 C CYS A 6 0.718 -7.026 0.308 1.00 0.00 C ATOM 88 O CYS A 6 1.608 -7.808 0.645 1.00 0.00 O ATOM 89 CB CYS A 6 0.902 -4.618 -0.357 1.00 0.00 C ATOM 90 SG CYS A 6 2.379 -4.939 -1.373 1.00 0.00 S ATOM 0 H CYS A 6 2.699 -5.292 1.424 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.248 -5.390 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.020 -4.663 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.960 -3.603 0.036 1.00 0.00 H new ATOM 95 N ARG A 7 -0.280 -7.373 -0.495 1.00 0.00 N ATOM 96 CA ARG A 7 -0.379 -8.723 -1.031 1.00 0.00 C ATOM 97 C ARG A 7 -0.529 -8.711 -2.547 1.00 0.00 C ATOM 98 O ARG A 7 0.392 -9.079 -3.277 1.00 0.00 O ATOM 99 CB ARG A 7 -1.559 -9.461 -0.396 1.00 0.00 C ATOM 100 CG ARG A 7 -1.206 -10.170 0.902 1.00 0.00 C ATOM 101 CD ARG A 7 -0.353 -11.402 0.649 1.00 0.00 C ATOM 102 NE ARG A 7 -0.443 -12.364 1.745 1.00 0.00 N ATOM 103 CZ ARG A 7 -1.513 -13.120 1.981 1.00 0.00 C ATOM 104 NH1 ARG A 7 -2.585 -13.028 1.203 1.00 0.00 N ATOM 105 NH2 ARG A 7 -1.512 -13.970 2.999 1.00 0.00 N ATOM 0 H ARG A 7 -1.027 -6.743 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 7 0.546 -9.245 -0.787 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.362 -8.749 -0.205 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.944 -10.192 -1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.671 -9.484 1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.120 -10.459 1.420 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.670 -11.878 -0.279 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.686 -11.102 0.514 1.00 0.00 H new ATOM 0 HE ARG A 7 0.361 -12.462 2.365 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.592 -12.375 0.419 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.402 -13.610 1.389 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.692 -14.044 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.332 -14.550 3.180 1.00 0.00 H new ATOM 119 N SER A 8 -1.699 -8.295 -3.014 1.00 0.00 N ATOM 120 CA SER A 8 -1.977 -8.245 -4.445 1.00 0.00 C ATOM 121 C SER A 8 -1.643 -6.873 -5.029 1.00 0.00 C ATOM 122 O SER A 8 -0.554 -6.669 -5.567 1.00 0.00 O ATOM 123 CB SER A 8 -3.445 -8.590 -4.713 1.00 0.00 C ATOM 124 OG SER A 8 -3.797 -8.316 -6.058 1.00 0.00 O ATOM 0 H SER A 8 -2.471 -7.987 -2.423 1.00 0.00 H new ATOM 0 HA SER A 8 -1.342 -8.983 -4.935 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.619 -9.644 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.085 -8.016 -4.042 1.00 0.00 H new ATOM 0 HG SER A 8 -4.738 -8.547 -6.203 1.00 0.00 H new ATOM 130 N ASN A 9 -2.583 -5.937 -4.927 1.00 0.00 N ATOM 131 CA ASN A 9 -2.378 -4.592 -5.453 1.00 0.00 C ATOM 132 C ASN A 9 -2.798 -3.536 -4.437 1.00 0.00 C ATOM 133 O ASN A 9 -2.087 -2.556 -4.213 1.00 0.00 O ATOM 134 CB ASN A 9 -3.163 -4.405 -6.752 1.00 0.00 C ATOM 135 CG ASN A 9 -2.856 -3.083 -7.427 1.00 0.00 C ATOM 136 OD1 ASN A 9 -3.417 -2.002 -6.897 1.00 0.00 O flip ATOM 137 ND2 ASN A 9 -2.123 -3.033 -8.414 1.00 0.00 N flip ATOM 0 H ASN A 9 -3.491 -6.085 -4.486 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.314 -4.469 -5.656 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.930 -5.222 -7.435 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.231 -4.462 -6.540 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.713 -3.889 -8.788 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.926 -2.136 -8.858 1.00 0.00 H new ATOM 144 N SER A 10 -3.956 -3.744 -3.826 1.00 0.00 N ATOM 145 CA SER A 10 -4.475 -2.814 -2.834 1.00 0.00 C ATOM 146 C SER A 10 -5.046 -3.566 -1.638 1.00 0.00 C ATOM 147 O SER A 10 -6.131 -3.248 -1.151 1.00 0.00 O ATOM 148 CB SER A 10 -5.551 -1.921 -3.454 1.00 0.00 C ATOM 149 OG SER A 10 -6.745 -2.648 -3.689 1.00 0.00 O ATOM 0 H SER A 10 -4.555 -4.551 -4.001 1.00 0.00 H new ATOM 0 HA SER A 10 -3.652 -2.188 -2.489 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.758 -1.081 -2.790 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.185 -1.504 -4.392 1.00 0.00 H new ATOM 0 HG SER A 10 -7.154 -2.892 -2.832 1.00 0.00 H new ATOM 155 N ASP A 11 -4.307 -4.565 -1.166 1.00 0.00 N ATOM 156 CA ASP A 11 -4.738 -5.362 -0.024 1.00 0.00 C ATOM 157 C ASP A 11 -4.489 -4.615 1.284 1.00 0.00 C ATOM 158 O ASP A 11 -3.820 -5.123 2.184 1.00 0.00 O ATOM 159 CB ASP A 11 -4.007 -6.706 -0.008 1.00 0.00 C ATOM 160 CG ASP A 11 -4.724 -7.745 0.832 1.00 0.00 C ATOM 161 OD1 ASP A 11 -4.806 -7.559 2.064 1.00 0.00 O ATOM 162 OD2 ASP A 11 -5.206 -8.744 0.257 1.00 0.00 O ATOM 0 H ASP A 11 -3.407 -4.842 -1.557 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.809 -5.542 -0.120 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.907 -7.074 -1.029 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.998 -6.563 0.379 1.00 0.00 H new ATOM 167 N CYS A 12 -5.029 -3.404 1.381 1.00 0.00 N ATOM 168 CA CYS A 12 -4.862 -2.588 2.578 1.00 0.00 C ATOM 169 C CYS A 12 -6.140 -1.814 2.899 1.00 0.00 C ATOM 170 O CYS A 12 -6.980 -2.281 3.668 1.00 0.00 O ATOM 171 CB CYS A 12 -3.684 -1.626 2.404 1.00 0.00 C ATOM 172 SG CYS A 12 -2.100 -2.271 3.031 1.00 0.00 S ATOM 0 H CYS A 12 -5.585 -2.967 0.646 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.652 -3.253 3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.575 -1.390 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.913 -0.692 2.917 1.00 0.00 H new ATOM 177 N ASN A 13 -6.284 -0.629 2.310 1.00 0.00 N ATOM 178 CA ASN A 13 -7.462 0.203 2.541 1.00 0.00 C ATOM 179 C ASN A 13 -7.715 1.126 1.352 1.00 0.00 C ATOM 180 O ASN A 13 -7.112 0.966 0.291 1.00 0.00 O ATOM 181 CB ASN A 13 -7.301 1.042 3.819 1.00 0.00 C ATOM 182 CG ASN A 13 -6.247 0.494 4.763 1.00 0.00 C ATOM 183 OD1 ASN A 13 -6.432 -0.556 5.378 1.00 0.00 O ATOM 184 ND2 ASN A 13 -5.135 1.209 4.882 1.00 0.00 N ATOM 0 H ASN A 13 -5.601 -0.224 1.670 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.316 -0.463 2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.038 2.064 3.545 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.258 1.087 4.339 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.390 0.894 5.503 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.026 2.074 4.352 1.00 0.00 H new ATOM 191 N ILE A 14 -8.606 2.094 1.541 1.00 0.00 N ATOM 192 CA ILE A 14 -8.936 3.047 0.487 1.00 0.00 C ATOM 193 C ILE A 14 -7.807 4.056 0.276 1.00 0.00 C ATOM 194 O ILE A 14 -7.809 4.807 -0.700 1.00 0.00 O ATOM 195 CB ILE A 14 -10.236 3.811 0.806 1.00 0.00 C ATOM 196 CG1 ILE A 14 -11.339 2.833 1.216 1.00 0.00 C ATOM 197 CG2 ILE A 14 -10.671 4.640 -0.392 1.00 0.00 C ATOM 198 CD1 ILE A 14 -11.479 2.672 2.714 1.00 0.00 C ATOM 0 H ILE A 14 -9.113 2.239 2.414 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.076 2.468 -0.426 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.048 4.487 1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -12.289 3.176 0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -11.133 1.859 0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -11.590 5.173 -0.151 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.889 5.358 -0.641 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.845 3.984 -1.245 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -12.279 1.964 2.931 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -10.543 2.299 3.129 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -11.716 3.637 3.163 1.00 0.00 H new ATOM 210 N ILE A 15 -6.843 4.068 1.194 1.00 0.00 N ATOM 211 CA ILE A 15 -5.709 4.983 1.101 1.00 0.00 C ATOM 212 C ILE A 15 -4.591 4.377 0.271 1.00 0.00 C ATOM 213 O ILE A 15 -4.258 4.870 -0.807 1.00 0.00 O ATOM 214 CB ILE A 15 -5.138 5.354 2.491 1.00 0.00 C ATOM 215 CG1 ILE A 15 -6.190 5.169 3.589 1.00 0.00 C ATOM 216 CG2 ILE A 15 -4.625 6.787 2.482 1.00 0.00 C ATOM 217 CD1 ILE A 15 -5.732 5.636 4.954 1.00 0.00 C ATOM 0 H ILE A 15 -6.825 3.455 2.009 1.00 0.00 H new ATOM 0 HA ILE A 15 -6.087 5.887 0.623 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.307 4.682 2.707 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.092 5.715 3.312 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.460 4.115 3.647 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.226 7.037 3.465 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.838 6.887 1.735 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.443 7.465 2.240 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.529 5.474 5.680 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.848 5.073 5.253 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.489 6.698 4.913 1.00 0.00 H new ATOM 229 N TRP A 16 -4.004 3.317 0.800 1.00 0.00 N ATOM 230 CA TRP A 16 -2.897 2.639 0.143 1.00 0.00 C ATOM 231 C TRP A 16 -3.374 1.477 -0.714 1.00 0.00 C ATOM 232 O TRP A 16 -3.753 0.422 -0.204 1.00 0.00 O ATOM 233 CB TRP A 16 -1.904 2.175 1.205 1.00 0.00 C ATOM 234 CG TRP A 16 -1.578 3.284 2.151 1.00 0.00 C ATOM 235 CD1 TRP A 16 -0.928 4.432 1.841 1.00 0.00 C ATOM 236 CD2 TRP A 16 -1.916 3.375 3.538 1.00 0.00 C ATOM 237 NE1 TRP A 16 -0.846 5.245 2.940 1.00 0.00 N ATOM 238 CE2 TRP A 16 -1.436 4.613 4.002 1.00 0.00 C ATOM 239 CE3 TRP A 16 -2.575 2.532 4.431 1.00 0.00 C ATOM 240 CZ2 TRP A 16 -1.596 5.028 5.321 1.00 0.00 C ATOM 241 CZ3 TRP A 16 -2.734 2.942 5.742 1.00 0.00 C ATOM 242 CH2 TRP A 16 -2.247 4.181 6.176 1.00 0.00 C ATOM 0 H TRP A 16 -4.278 2.903 1.691 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.405 3.337 -0.534 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.322 1.333 1.756 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.992 1.821 0.725 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.531 4.672 0.866 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.416 6.170 2.964 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -2.955 1.575 4.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -1.220 5.983 5.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.242 2.296 6.443 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.388 4.474 7.206 1.00 0.00 H new ATOM 253 N ARG A 17 -3.348 1.688 -2.025 1.00 0.00 N ATOM 254 CA ARG A 17 -3.773 0.669 -2.975 1.00 0.00 C ATOM 255 C ARG A 17 -2.663 0.345 -3.972 1.00 0.00 C ATOM 256 O ARG A 17 -2.897 -0.333 -4.972 1.00 0.00 O ATOM 257 CB ARG A 17 -5.023 1.132 -3.724 1.00 0.00 C ATOM 258 CG ARG A 17 -4.949 2.574 -4.199 1.00 0.00 C ATOM 259 CD ARG A 17 -5.597 3.523 -3.203 1.00 0.00 C ATOM 260 NE ARG A 17 -5.049 4.874 -3.298 1.00 0.00 N ATOM 261 CZ ARG A 17 -5.277 5.696 -4.320 1.00 0.00 C ATOM 262 NH1 ARG A 17 -6.041 5.310 -5.334 1.00 0.00 N ATOM 263 NH2 ARG A 17 -4.741 6.909 -4.326 1.00 0.00 N ATOM 0 H ARG A 17 -3.036 2.559 -2.454 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.004 -0.236 -2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.182 0.482 -4.585 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.890 1.017 -3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.907 2.856 -4.347 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.444 2.666 -5.166 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.672 3.555 -3.379 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.451 3.143 -2.192 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.457 5.207 -2.537 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.457 4.379 -5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.212 5.944 -6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.155 7.211 -3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.915 7.540 -5.109 1.00 0.00 H new ATOM 277 N ILE A 18 -1.452 0.825 -3.695 1.00 0.00 N ATOM 278 CA ILE A 18 -0.318 0.572 -4.569 1.00 0.00 C ATOM 279 C ILE A 18 0.649 -0.399 -3.910 1.00 0.00 C ATOM 280 O ILE A 18 1.625 0.011 -3.284 1.00 0.00 O ATOM 281 CB ILE A 18 0.426 1.875 -4.916 1.00 0.00 C ATOM 282 CG1 ILE A 18 -0.552 2.914 -5.464 1.00 0.00 C ATOM 283 CG2 ILE A 18 1.538 1.605 -5.921 1.00 0.00 C ATOM 284 CD1 ILE A 18 -1.343 2.430 -6.660 1.00 0.00 C ATOM 0 H ILE A 18 -1.235 1.389 -2.873 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.704 0.137 -5.491 1.00 0.00 H new ATOM 0 HB ILE A 18 0.877 2.269 -4.005 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.245 3.201 -4.673 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.002 3.810 -5.744 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.052 2.537 -6.154 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.248 0.895 -5.496 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.111 1.189 -6.833 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.016 3.219 -6.995 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.659 2.170 -7.468 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.925 1.552 -6.380 1.00 0.00 H new ATOM 296 N CYS A 19 0.361 -1.688 -4.045 1.00 0.00 N ATOM 297 CA CYS A 19 1.197 -2.721 -3.453 1.00 0.00 C ATOM 298 C CYS A 19 2.606 -2.684 -4.033 1.00 0.00 C ATOM 299 O CYS A 19 2.959 -3.494 -4.890 1.00 0.00 O ATOM 300 CB CYS A 19 0.569 -4.101 -3.673 1.00 0.00 C ATOM 301 SG CYS A 19 1.620 -5.506 -3.169 1.00 0.00 S ATOM 0 H CYS A 19 -0.446 -2.041 -4.560 1.00 0.00 H new ATOM 0 HA CYS A 19 1.266 -2.530 -2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.369 -4.150 -3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.323 -4.209 -4.729 1.00 0.00 H new ATOM 306 N ARG A 20 3.411 -1.749 -3.546 1.00 0.00 N ATOM 307 CA ARG A 20 4.786 -1.614 -3.999 1.00 0.00 C ATOM 308 C ARG A 20 5.657 -2.654 -3.299 1.00 0.00 C ATOM 309 O ARG A 20 5.149 -3.690 -2.881 1.00 0.00 O ATOM 310 CB ARG A 20 5.300 -0.198 -3.725 1.00 0.00 C ATOM 311 CG ARG A 20 6.264 0.316 -4.781 1.00 0.00 C ATOM 312 CD ARG A 20 7.298 1.256 -4.182 1.00 0.00 C ATOM 313 NE ARG A 20 8.577 1.183 -4.886 1.00 0.00 N ATOM 314 CZ ARG A 20 8.766 1.620 -6.129 1.00 0.00 C ATOM 315 NH1 ARG A 20 7.762 2.161 -6.808 1.00 0.00 N ATOM 316 NH2 ARG A 20 9.961 1.516 -6.694 1.00 0.00 N ATOM 0 H ARG A 20 3.133 -1.072 -2.836 1.00 0.00 H new ATOM 0 HA ARG A 20 4.831 -1.785 -5.075 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.450 0.481 -3.660 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.796 -0.182 -2.754 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.768 -0.526 -5.256 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.707 0.835 -5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.922 2.279 -4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.448 1.008 -3.131 1.00 0.00 H new ATOM 0 HE ARG A 20 9.372 0.773 -4.396 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.841 2.243 -6.378 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.912 2.495 -7.760 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.736 1.101 -6.176 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.106 1.851 -7.647 1.00 0.00 H new ATOM 330 N ASP A 21 6.958 -2.377 -3.179 1.00 0.00 N ATOM 331 CA ASP A 21 7.901 -3.297 -2.533 1.00 0.00 C ATOM 332 C ASP A 21 7.286 -4.007 -1.324 1.00 0.00 C ATOM 333 O ASP A 21 7.625 -3.714 -0.177 1.00 0.00 O ATOM 334 CB ASP A 21 9.159 -2.540 -2.102 1.00 0.00 C ATOM 335 CG ASP A 21 10.359 -3.454 -1.948 1.00 0.00 C ATOM 336 OD1 ASP A 21 10.287 -4.396 -1.130 1.00 0.00 O ATOM 337 OD2 ASP A 21 11.371 -3.227 -2.643 1.00 0.00 O ATOM 0 H ASP A 21 7.386 -1.517 -3.523 1.00 0.00 H new ATOM 0 HA ASP A 21 8.159 -4.061 -3.266 1.00 0.00 H new ATOM 0 HB2 ASP A 21 9.385 -1.768 -2.838 1.00 0.00 H new ATOM 0 HB3 ASP A 21 8.968 -2.033 -1.156 1.00 0.00 H new ATOM 342 N GLY A 22 6.384 -4.946 -1.595 1.00 0.00 N ATOM 343 CA GLY A 22 5.734 -5.691 -0.534 1.00 0.00 C ATOM 344 C GLY A 22 4.995 -4.801 0.446 1.00 0.00 C ATOM 345 O GLY A 22 4.712 -5.214 1.571 1.00 0.00 O ATOM 0 H GLY A 22 6.091 -5.205 -2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.032 -6.401 -0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.482 -6.273 0.005 1.00 0.00 H new ATOM 349 N CYS A 23 4.679 -3.580 0.027 1.00 0.00 N ATOM 350 CA CYS A 23 3.970 -2.646 0.896 1.00 0.00 C ATOM 351 C CYS A 23 2.892 -1.882 0.134 1.00 0.00 C ATOM 352 O CYS A 23 2.904 -1.833 -1.093 1.00 0.00 O ATOM 353 CB CYS A 23 4.954 -1.665 1.534 1.00 0.00 C ATOM 354 SG CYS A 23 6.214 -2.455 2.587 1.00 0.00 S ATOM 0 H CYS A 23 4.900 -3.216 -0.900 1.00 0.00 H new ATOM 0 HA CYS A 23 3.482 -3.227 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.455 -1.104 0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.396 -0.944 2.132 1.00 0.00 H new ATOM 359 N CYS A 24 1.964 -1.282 0.875 1.00 0.00 N ATOM 360 CA CYS A 24 0.880 -0.515 0.273 1.00 0.00 C ATOM 361 C CYS A 24 1.263 0.955 0.169 1.00 0.00 C ATOM 362 O CYS A 24 1.639 1.579 1.161 1.00 0.00 O ATOM 363 CB CYS A 24 -0.403 -0.657 1.097 1.00 0.00 C ATOM 364 SG CYS A 24 -0.926 -2.380 1.378 1.00 0.00 S ATOM 0 H CYS A 24 1.942 -1.313 1.894 1.00 0.00 H new ATOM 0 HA CYS A 24 0.702 -0.908 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.257 -0.172 2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.207 -0.123 0.591 1.00 0.00 H new ATOM 369 N ASN A 25 1.169 1.505 -1.035 1.00 0.00 N ATOM 370 CA ASN A 25 1.512 2.906 -1.252 1.00 0.00 C ATOM 371 C ASN A 25 0.301 3.704 -1.722 1.00 0.00 C ATOM 372 O ASN A 25 -0.570 3.182 -2.421 1.00 0.00 O ATOM 373 CB ASN A 25 2.651 3.026 -2.267 1.00 0.00 C ATOM 374 CG ASN A 25 3.954 2.478 -1.732 1.00 0.00 C ATOM 375 OD1 ASN A 25 4.004 1.165 -1.555 1.00 0.00 O flip ATOM 376 ND2 ASN A 25 4.902 3.222 -1.482 1.00 0.00 N flip ATOM 0 H ASN A 25 0.861 1.008 -1.871 1.00 0.00 H new ATOM 0 HA ASN A 25 1.842 3.321 -0.300 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.381 2.492 -3.178 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.784 4.073 -2.539 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.816 4.227 -1.635 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.774 2.834 -1.122 1.00 0.00 H new ATOM 383 N VAL A 26 0.259 4.974 -1.329 1.00 0.00 N ATOM 384 CA VAL A 26 -0.841 5.860 -1.705 1.00 0.00 C ATOM 385 C VAL A 26 -0.552 6.585 -3.019 1.00 0.00 C ATOM 386 O VAL A 26 -1.360 7.394 -3.478 1.00 0.00 O ATOM 387 CB VAL A 26 -1.146 6.922 -0.619 1.00 0.00 C ATOM 388 CG1 VAL A 26 -2.330 6.492 0.228 1.00 0.00 C ATOM 389 CG2 VAL A 26 0.069 7.196 0.259 1.00 0.00 C ATOM 0 H VAL A 26 0.974 5.414 -0.750 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.711 5.213 -1.820 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.398 7.851 -1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.530 7.250 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.208 6.374 -0.407 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.104 5.543 0.715 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.185 7.946 1.008 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.374 6.275 0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.889 7.563 -0.358 1.00 0.00 H new ATOM 399 N ILE A 27 0.603 6.306 -3.616 1.00 0.00 N ATOM 400 CA ILE A 27 0.987 6.948 -4.866 1.00 0.00 C ATOM 401 C ILE A 27 0.504 6.149 -6.075 1.00 0.00 C ATOM 402 O ILE A 27 -0.713 5.880 -6.154 1.00 0.00 O ATOM 403 CB ILE A 27 2.516 7.136 -4.945 1.00 0.00 C ATOM 404 CG1 ILE A 27 2.892 7.945 -6.189 1.00 0.00 C ATOM 405 CG2 ILE A 27 3.221 5.787 -4.945 1.00 0.00 C ATOM 406 CD1 ILE A 27 3.199 9.397 -5.895 1.00 0.00 C ATOM 407 OXT ILE A 27 1.344 5.799 -6.932 1.00 0.00 O ATOM 0 H ILE A 27 1.287 5.641 -3.254 1.00 0.00 H new ATOM 0 HA ILE A 27 0.508 7.927 -4.884 1.00 0.00 H new ATOM 0 HB ILE A 27 2.842 7.690 -4.065 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.761 7.487 -6.662 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.074 7.893 -6.907 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.299 5.940 -5.001 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.978 5.249 -4.028 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.892 5.204 -5.805 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.457 9.909 -6.822 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.324 9.871 -5.450 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.037 9.458 -5.201 1.00 0.00 H new TER 419 ILE A 27