USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 210 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 1 GLY N :NH3+ -175:sc= 0.887 (180deg=0.828) USER MOD Set 1.2: A 32 SER OG : rot -80:sc= -0.1 USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= 1.88 (180deg=0.923) USER MOD Single : A 6 GLN : amide:sc= -0.863 X(o=-0.86,f=-1.2) USER MOD Single : A 12 SER OG : rot -170:sc= 0.0656 USER MOD Single : A 22 THR OG1 : rot -48:sc= 0.9 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -179:sc= -0.176 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0275 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.804 -1.038 -7.192 1.00 0.00 N ATOM 2 CA GLY A 1 10.163 -2.259 -7.745 1.00 0.00 C ATOM 3 C GLY A 1 9.158 -2.870 -6.787 1.00 0.00 C ATOM 4 O GLY A 1 8.946 -4.078 -6.798 1.00 0.00 O ATOM 0 H1 GLY A 1 11.418 -0.611 -7.915 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.070 -0.356 -6.914 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.374 -1.292 -6.360 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.664 -2.011 -8.682 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.932 -2.995 -7.979 1.00 0.00 H new ATOM 10 N CYS A 2 8.539 -2.040 -5.956 1.00 0.00 N ATOM 11 CA CYS A 2 7.562 -2.525 -4.990 1.00 0.00 C ATOM 12 C CYS A 2 6.280 -1.700 -5.048 1.00 0.00 C ATOM 13 O CYS A 2 5.317 -1.972 -4.332 1.00 0.00 O ATOM 14 CB CYS A 2 8.152 -2.489 -3.577 1.00 0.00 C ATOM 15 SG CYS A 2 7.217 -3.458 -2.349 1.00 0.00 S ATOM 0 H CYS A 2 8.695 -1.032 -5.932 1.00 0.00 H new ATOM 0 HA CYS A 2 7.315 -3.556 -5.244 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.176 -2.862 -3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.202 -1.453 -3.243 1.00 0.00 H new ATOM 20 N GLU A 3 6.268 -0.690 -5.906 1.00 0.00 N ATOM 21 CA GLU A 3 5.103 0.169 -6.043 1.00 0.00 C ATOM 22 C GLU A 3 4.051 -0.488 -6.922 1.00 0.00 C ATOM 23 O GLU A 3 4.285 -1.551 -7.510 1.00 0.00 O ATOM 24 CB GLU A 3 5.469 1.560 -6.594 1.00 0.00 C ATOM 25 CG GLU A 3 6.678 1.587 -7.517 1.00 0.00 C ATOM 26 CD GLU A 3 7.978 1.394 -6.770 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.254 2.153 -5.826 1.00 0.00 O ATOM 28 OE2 GLU A 3 8.707 0.435 -7.089 1.00 0.00 O ATOM 0 H GLU A 3 7.049 -0.447 -6.515 1.00 0.00 H new ATOM 0 HA GLU A 3 4.691 0.311 -5.044 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.610 1.958 -7.133 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.656 2.229 -5.754 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.575 0.805 -8.269 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.705 2.539 -8.048 1.00 0.00 H new ATOM 35 N GLY A 4 2.888 0.138 -7.000 1.00 0.00 N ATOM 36 CA GLY A 4 1.811 -0.406 -7.796 1.00 0.00 C ATOM 37 C GLY A 4 1.173 -1.600 -7.122 1.00 0.00 C ATOM 38 O GLY A 4 0.699 -2.520 -7.788 1.00 0.00 O ATOM 0 H GLY A 4 2.671 1.014 -6.525 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.058 0.363 -7.965 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.192 -0.699 -8.774 1.00 0.00 H new ATOM 42 N LYS A 5 1.222 -1.613 -5.797 1.00 0.00 N ATOM 43 CA LYS A 5 0.632 -2.685 -5.010 1.00 0.00 C ATOM 44 C LYS A 5 -0.268 -2.075 -3.954 1.00 0.00 C ATOM 45 O LYS A 5 -0.201 -0.874 -3.703 1.00 0.00 O ATOM 46 CB LYS A 5 1.710 -3.540 -4.339 1.00 0.00 C ATOM 47 CG LYS A 5 2.821 -3.988 -5.275 1.00 0.00 C ATOM 48 CD LYS A 5 2.344 -5.070 -6.230 1.00 0.00 C ATOM 49 CE LYS A 5 3.234 -5.163 -7.459 1.00 0.00 C ATOM 50 NZ LYS A 5 3.151 -3.934 -8.295 1.00 0.00 N ATOM 0 H LYS A 5 1.669 -0.885 -5.241 1.00 0.00 H new ATOM 0 HA LYS A 5 0.057 -3.332 -5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.148 -2.973 -3.518 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.240 -4.421 -3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.185 -3.133 -5.845 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.662 -4.362 -4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.332 -6.031 -5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.319 -4.860 -6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.267 -5.323 -7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.943 -6.028 -8.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.431 -4.159 -9.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.175 -3.575 -8.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.789 -3.209 -7.910 1.00 0.00 H new ATOM 64 N GLN A 6 -1.083 -2.894 -3.328 1.00 0.00 N ATOM 65 CA GLN A 6 -1.997 -2.413 -2.306 1.00 0.00 C ATOM 66 C GLN A 6 -1.506 -2.829 -0.929 1.00 0.00 C ATOM 67 O GLN A 6 -1.020 -3.943 -0.747 1.00 0.00 O ATOM 68 CB GLN A 6 -3.408 -2.951 -2.554 1.00 0.00 C ATOM 69 CG GLN A 6 -4.482 -2.223 -1.762 1.00 0.00 C ATOM 70 CD GLN A 6 -5.886 -2.647 -2.148 1.00 0.00 C ATOM 71 OE1 GLN A 6 -6.141 -3.043 -3.283 1.00 0.00 O ATOM 72 NE2 GLN A 6 -6.809 -2.559 -1.204 1.00 0.00 N ATOM 0 H GLN A 6 -1.135 -3.897 -3.506 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.031 -1.325 -2.352 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.636 -2.874 -3.617 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.435 -4.010 -2.299 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.331 -2.408 -0.699 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.376 -1.149 -1.917 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.557 -2.225 -0.274 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.773 -2.825 -1.407 1.00 0.00 H new ATOM 81 N CYS A 7 -1.612 -1.930 0.033 1.00 0.00 N ATOM 82 CA CYS A 7 -1.179 -2.225 1.386 1.00 0.00 C ATOM 83 C CYS A 7 -2.359 -2.158 2.350 1.00 0.00 C ATOM 84 O CYS A 7 -3.516 -2.127 1.924 1.00 0.00 O ATOM 85 CB CYS A 7 -0.062 -1.269 1.817 1.00 0.00 C ATOM 86 SG CYS A 7 -0.594 0.455 2.058 1.00 0.00 S ATOM 0 H CYS A 7 -1.993 -0.993 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.780 -3.239 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.373 -1.635 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.727 -1.291 1.066 1.00 0.00 H new ATOM 91 N GLY A 8 -2.068 -2.137 3.642 1.00 0.00 N ATOM 92 CA GLY A 8 -3.116 -2.091 4.636 1.00 0.00 C ATOM 93 C GLY A 8 -3.464 -3.478 5.126 1.00 0.00 C ATOM 94 O GLY A 8 -2.648 -4.130 5.775 1.00 0.00 O ATOM 0 H GLY A 8 -1.120 -2.151 4.019 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.797 -1.475 5.477 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.002 -1.619 4.213 1.00 0.00 H new ATOM 98 N LEU A 9 -4.665 -3.936 4.795 1.00 0.00 N ATOM 99 CA LEU A 9 -5.115 -5.262 5.200 1.00 0.00 C ATOM 100 C LEU A 9 -4.319 -6.337 4.463 1.00 0.00 C ATOM 101 O LEU A 9 -3.603 -7.128 5.074 1.00 0.00 O ATOM 102 CB LEU A 9 -6.613 -5.421 4.917 1.00 0.00 C ATOM 103 CG LEU A 9 -7.266 -6.666 5.523 1.00 0.00 C ATOM 104 CD1 LEU A 9 -7.172 -6.636 7.041 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.718 -6.771 5.083 1.00 0.00 C ATOM 0 H LEU A 9 -5.345 -3.409 4.247 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.948 -5.378 6.271 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.132 -4.539 5.293 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.762 -5.442 3.837 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.730 -7.544 5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.642 -7.529 7.452 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.124 -6.606 7.340 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.682 -5.751 7.420 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.168 -7.661 5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.263 -5.887 5.415 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.765 -6.840 3.996 1.00 0.00 H new ATOM 117 N PHE A 10 -4.436 -6.347 3.143 1.00 0.00 N ATOM 118 CA PHE A 10 -3.723 -7.312 2.320 1.00 0.00 C ATOM 119 C PHE A 10 -2.578 -6.623 1.589 1.00 0.00 C ATOM 120 O PHE A 10 -2.639 -6.398 0.381 1.00 0.00 O ATOM 121 CB PHE A 10 -4.665 -7.995 1.317 1.00 0.00 C ATOM 122 CG PHE A 10 -5.976 -7.285 1.116 1.00 0.00 C ATOM 123 CD1 PHE A 10 -6.050 -6.136 0.342 1.00 0.00 C ATOM 124 CD2 PHE A 10 -7.135 -7.769 1.701 1.00 0.00 C ATOM 125 CE1 PHE A 10 -7.256 -5.486 0.158 1.00 0.00 C ATOM 126 CE2 PHE A 10 -8.342 -7.123 1.519 1.00 0.00 C ATOM 127 CZ PHE A 10 -8.402 -5.981 0.748 1.00 0.00 C ATOM 0 H PHE A 10 -5.020 -5.696 2.618 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.318 -8.085 2.973 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.157 -8.075 0.356 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.864 -9.011 1.657 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.156 -5.745 -0.122 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.094 -8.662 2.307 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.302 -4.592 -0.446 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.238 -7.512 1.980 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.345 -5.474 0.606 1.00 0.00 H new ATOM 137 N ARG A 11 -1.544 -6.276 2.340 1.00 0.00 N ATOM 138 CA ARG A 11 -0.383 -5.602 1.778 1.00 0.00 C ATOM 139 C ARG A 11 0.422 -6.540 0.884 1.00 0.00 C ATOM 140 O ARG A 11 0.919 -7.573 1.333 1.00 0.00 O ATOM 141 CB ARG A 11 0.509 -5.039 2.891 1.00 0.00 C ATOM 142 CG ARG A 11 0.907 -6.060 3.946 1.00 0.00 C ATOM 143 CD ARG A 11 2.217 -5.681 4.615 1.00 0.00 C ATOM 144 NE ARG A 11 2.610 -6.650 5.641 1.00 0.00 N ATOM 145 CZ ARG A 11 3.774 -7.305 5.639 1.00 0.00 C ATOM 146 NH1 ARG A 11 4.637 -7.136 4.643 1.00 0.00 N ATOM 147 NH2 ARG A 11 4.065 -8.145 6.629 1.00 0.00 N ATOM 0 H ARG A 11 -1.485 -6.451 3.343 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.745 -4.776 1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.412 -4.625 2.443 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.012 -4.215 3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.121 -6.135 4.697 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.003 -7.043 3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.002 -5.612 3.862 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.121 -4.694 5.067 1.00 0.00 H new ATOM 0 HE ARG A 11 1.956 -6.835 6.402 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.412 -6.504 3.875 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.525 -7.639 4.646 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.399 -8.288 7.389 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.954 -8.646 6.628 1.00 0.00 H new ATOM 161 N SER A 12 0.545 -6.172 -0.384 1.00 0.00 N ATOM 162 CA SER A 12 1.297 -6.971 -1.340 1.00 0.00 C ATOM 163 C SER A 12 2.794 -6.703 -1.193 1.00 0.00 C ATOM 164 O SER A 12 3.627 -7.415 -1.754 1.00 0.00 O ATOM 165 CB SER A 12 0.840 -6.649 -2.763 1.00 0.00 C ATOM 166 OG SER A 12 -0.404 -5.965 -2.756 1.00 0.00 O ATOM 0 H SER A 12 0.133 -5.324 -0.774 1.00 0.00 H new ATOM 0 HA SER A 12 1.112 -8.026 -1.140 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.592 -6.037 -3.261 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.749 -7.571 -3.337 1.00 0.00 H new ATOM 0 HG SER A 12 -0.752 -5.910 -3.670 1.00 0.00 H new ATOM 172 N CYS A 13 3.124 -5.665 -0.439 1.00 0.00 N ATOM 173 CA CYS A 13 4.510 -5.298 -0.206 1.00 0.00 C ATOM 174 C CYS A 13 5.095 -6.108 0.943 1.00 0.00 C ATOM 175 O CYS A 13 4.578 -6.088 2.064 1.00 0.00 O ATOM 176 CB CYS A 13 4.616 -3.804 0.088 1.00 0.00 C ATOM 177 SG CYS A 13 3.090 -3.061 0.762 1.00 0.00 S ATOM 0 H CYS A 13 2.446 -5.060 0.024 1.00 0.00 H new ATOM 0 HA CYS A 13 5.083 -5.520 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.429 -3.642 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.885 -3.283 -0.831 1.00 0.00 H new ATOM 182 N GLY A 14 6.177 -6.818 0.656 1.00 0.00 N ATOM 183 CA GLY A 14 6.814 -7.641 1.667 1.00 0.00 C ATOM 184 C GLY A 14 8.195 -7.169 2.028 1.00 0.00 C ATOM 185 O GLY A 14 8.858 -7.732 2.895 1.00 0.00 O ATOM 0 H GLY A 14 6.626 -6.839 -0.259 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.194 -7.650 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.870 -8.669 1.308 1.00 0.00 H new ATOM 189 N GLY A 15 8.610 -6.131 1.356 1.00 0.00 N ATOM 190 CA GLY A 15 9.922 -5.557 1.587 1.00 0.00 C ATOM 191 C GLY A 15 9.843 -4.247 2.342 1.00 0.00 C ATOM 192 O GLY A 15 8.849 -3.978 3.016 1.00 0.00 O ATOM 0 H GLY A 15 8.061 -5.658 0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.533 -6.263 2.149 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.420 -5.395 0.631 1.00 0.00 H new ATOM 196 N GLY A 16 10.874 -3.420 2.210 1.00 0.00 N ATOM 197 CA GLY A 16 10.896 -2.134 2.891 1.00 0.00 C ATOM 198 C GLY A 16 10.079 -1.086 2.157 1.00 0.00 C ATOM 199 O GLY A 16 10.492 0.066 2.033 1.00 0.00 O ATOM 0 H GLY A 16 11.698 -3.616 1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.508 -2.253 3.902 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.926 -1.791 2.984 1.00 0.00 H new ATOM 203 N CYS A 17 8.911 -1.497 1.697 1.00 0.00 N ATOM 204 CA CYS A 17 8.004 -0.637 0.954 1.00 0.00 C ATOM 205 C CYS A 17 7.058 0.077 1.909 1.00 0.00 C ATOM 206 O CYS A 17 6.702 -0.453 2.962 1.00 0.00 O ATOM 207 CB CYS A 17 7.208 -1.496 -0.026 1.00 0.00 C ATOM 208 SG CYS A 17 8.106 -2.981 -0.590 1.00 0.00 S ATOM 0 H CYS A 17 8.561 -2.446 1.829 1.00 0.00 H new ATOM 0 HA CYS A 17 8.574 0.115 0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.275 -1.803 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.941 -0.891 -0.893 1.00 0.00 H new ATOM 213 N ARG A 18 6.674 1.288 1.549 1.00 0.00 N ATOM 214 CA ARG A 18 5.784 2.082 2.372 1.00 0.00 C ATOM 215 C ARG A 18 4.331 1.718 2.127 1.00 0.00 C ATOM 216 O ARG A 18 4.003 1.014 1.171 1.00 0.00 O ATOM 217 CB ARG A 18 5.991 3.570 2.100 1.00 0.00 C ATOM 218 CG ARG A 18 6.040 4.418 3.360 1.00 0.00 C ATOM 219 CD ARG A 18 7.184 3.990 4.268 1.00 0.00 C ATOM 220 NE ARG A 18 8.442 3.908 3.533 1.00 0.00 N ATOM 221 CZ ARG A 18 9.233 2.837 3.501 1.00 0.00 C ATOM 222 NH1 ARG A 18 8.932 1.754 4.209 1.00 0.00 N ATOM 223 NH2 ARG A 18 10.325 2.852 2.748 1.00 0.00 N ATOM 0 H ARG A 18 6.968 1.745 0.686 1.00 0.00 H new ATOM 0 HA ARG A 18 6.022 1.867 3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.920 3.704 1.546 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.184 3.930 1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.159 5.467 3.091 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.095 4.332 3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.285 4.700 5.088 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.956 3.021 4.712 1.00 0.00 H new ATOM 0 HE ARG A 18 8.737 4.730 3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.089 1.738 4.783 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.544 0.938 4.178 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.554 3.680 2.198 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.935 2.035 2.719 1.00 0.00 H new ATOM 237 N CYS A 19 3.478 2.207 3.004 1.00 0.00 N ATOM 238 CA CYS A 19 2.051 1.996 2.902 1.00 0.00 C ATOM 239 C CYS A 19 1.388 3.361 2.840 1.00 0.00 C ATOM 240 O CYS A 19 0.937 3.891 3.855 1.00 0.00 O ATOM 241 CB CYS A 19 1.532 1.192 4.100 1.00 0.00 C ATOM 242 SG CYS A 19 -0.246 0.791 4.028 1.00 0.00 S ATOM 0 H CYS A 19 3.758 2.764 3.811 1.00 0.00 H new ATOM 0 HA CYS A 19 1.817 1.421 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.098 0.263 4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.728 1.756 5.012 1.00 0.00 H new ATOM 247 N TRP A 20 1.384 3.943 1.653 1.00 0.00 N ATOM 248 CA TRP A 20 0.808 5.261 1.451 1.00 0.00 C ATOM 249 C TRP A 20 -0.710 5.160 1.350 1.00 0.00 C ATOM 250 O TRP A 20 -1.238 4.586 0.400 1.00 0.00 O ATOM 251 CB TRP A 20 1.414 5.908 0.200 1.00 0.00 C ATOM 252 CG TRP A 20 2.879 6.220 0.351 1.00 0.00 C ATOM 253 CD1 TRP A 20 3.937 5.526 -0.179 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.450 7.305 1.092 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.122 6.117 0.190 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.851 7.210 0.968 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.912 8.352 1.848 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.715 8.119 1.571 1.00 0.00 C ATOM 259 CZ3 TRP A 20 3.772 9.253 2.447 1.00 0.00 C ATOM 260 CH2 TRP A 20 5.160 9.131 2.305 1.00 0.00 C ATOM 0 H TRP A 20 1.775 3.521 0.811 1.00 0.00 H new ATOM 0 HA TRP A 20 1.042 5.896 2.306 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.276 5.241 -0.651 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.874 6.827 -0.025 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.851 4.644 -0.796 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.053 5.793 -0.073 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.843 8.454 1.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.786 8.029 1.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 3.367 10.064 3.034 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.806 9.851 2.785 1.00 0.00 H new ATOM 271 N PRO A 21 -1.426 5.709 2.345 1.00 0.00 N ATOM 272 CA PRO A 21 -2.892 5.662 2.399 1.00 0.00 C ATOM 273 C PRO A 21 -3.558 6.357 1.218 1.00 0.00 C ATOM 274 O PRO A 21 -3.029 7.320 0.662 1.00 0.00 O ATOM 275 CB PRO A 21 -3.237 6.392 3.703 1.00 0.00 C ATOM 276 CG PRO A 21 -1.976 6.396 4.495 1.00 0.00 C ATOM 277 CD PRO A 21 -0.863 6.436 3.491 1.00 0.00 C ATOM 0 HA PRO A 21 -3.251 4.634 2.358 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.581 7.407 3.506 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.037 5.882 4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.934 7.259 5.159 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.905 5.507 5.122 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.594 7.459 3.227 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.040 5.956 3.870 1.00 0.00 H new ATOM 285 N THR A 22 -4.724 5.855 0.844 1.00 0.00 N ATOM 286 CA THR A 22 -5.477 6.415 -0.261 1.00 0.00 C ATOM 287 C THR A 22 -6.712 7.149 0.254 1.00 0.00 C ATOM 288 O THR A 22 -6.719 7.644 1.381 1.00 0.00 O ATOM 289 CB THR A 22 -5.911 5.319 -1.255 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.689 4.324 -0.579 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.703 4.667 -1.913 1.00 0.00 C ATOM 0 H THR A 22 -5.170 5.056 1.294 1.00 0.00 H new ATOM 0 HA THR A 22 -4.825 7.118 -0.780 1.00 0.00 H new ATOM 0 HB THR A 22 -6.515 5.787 -2.032 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.233 4.057 0.246 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.039 3.898 -2.609 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.132 5.422 -2.454 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.072 4.214 -1.148 1.00 0.00 H new ATOM 299 N VAL A 23 -7.755 7.202 -0.563 1.00 0.00 N ATOM 300 CA VAL A 23 -8.985 7.880 -0.184 1.00 0.00 C ATOM 301 C VAL A 23 -9.845 6.998 0.719 1.00 0.00 C ATOM 302 O VAL A 23 -10.708 7.482 1.449 1.00 0.00 O ATOM 303 CB VAL A 23 -9.790 8.305 -1.434 1.00 0.00 C ATOM 304 CG1 VAL A 23 -10.501 7.119 -2.072 1.00 0.00 C ATOM 305 CG2 VAL A 23 -10.776 9.414 -1.095 1.00 0.00 C ATOM 0 H VAL A 23 -7.773 6.783 -1.493 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.708 8.775 0.372 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.081 8.693 -2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.056 7.456 -2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.766 6.373 -2.374 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.191 6.678 -1.352 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -11.330 9.695 -1.991 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.472 9.062 -0.334 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.233 10.281 -0.717 1.00 0.00 H new ATOM 315 N THR A 24 -9.598 5.703 0.666 1.00 0.00 N ATOM 316 CA THR A 24 -10.349 4.756 1.471 1.00 0.00 C ATOM 317 C THR A 24 -9.586 4.395 2.747 1.00 0.00 C ATOM 318 O THR A 24 -8.442 3.944 2.686 1.00 0.00 O ATOM 319 CB THR A 24 -10.647 3.478 0.669 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.855 3.815 -0.709 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.879 2.769 1.213 1.00 0.00 C ATOM 0 H THR A 24 -8.883 5.281 0.074 1.00 0.00 H new ATOM 0 HA THR A 24 -11.290 5.231 1.748 1.00 0.00 H new ATOM 0 HB THR A 24 -9.794 2.805 0.761 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.043 3.000 -1.220 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.068 1.869 0.629 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.712 2.497 2.255 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.741 3.433 1.145 1.00 0.00 H new ATOM 329 N PRO A 25 -10.207 4.614 3.919 1.00 0.00 N ATOM 330 CA PRO A 25 -9.596 4.301 5.214 1.00 0.00 C ATOM 331 C PRO A 25 -9.244 2.820 5.333 1.00 0.00 C ATOM 332 O PRO A 25 -10.124 1.961 5.367 1.00 0.00 O ATOM 333 CB PRO A 25 -10.673 4.687 6.237 1.00 0.00 C ATOM 334 CG PRO A 25 -11.943 4.769 5.460 1.00 0.00 C ATOM 335 CD PRO A 25 -11.553 5.190 4.074 1.00 0.00 C ATOM 0 HA PRO A 25 -8.657 4.835 5.361 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.745 3.944 7.031 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.440 5.640 6.712 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.455 3.807 5.446 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.629 5.488 5.908 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.245 4.805 3.325 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.542 6.275 3.970 1.00 0.00 H new ATOM 343 N GLY A 26 -7.951 2.531 5.381 1.00 0.00 N ATOM 344 CA GLY A 26 -7.497 1.158 5.480 1.00 0.00 C ATOM 345 C GLY A 26 -6.906 0.677 4.173 1.00 0.00 C ATOM 346 O GLY A 26 -6.287 -0.385 4.105 1.00 0.00 O ATOM 0 H GLY A 26 -7.205 3.226 5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.751 1.076 6.271 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.332 0.516 5.762 1.00 0.00 H new ATOM 350 N VAL A 27 -7.104 1.475 3.134 1.00 0.00 N ATOM 351 CA VAL A 27 -6.596 1.163 1.811 1.00 0.00 C ATOM 352 C VAL A 27 -5.415 2.065 1.483 1.00 0.00 C ATOM 353 O VAL A 27 -5.485 3.284 1.655 1.00 0.00 O ATOM 354 CB VAL A 27 -7.688 1.342 0.736 1.00 0.00 C ATOM 355 CG1 VAL A 27 -7.141 1.083 -0.660 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.877 0.438 1.023 1.00 0.00 C ATOM 0 H VAL A 27 -7.620 2.353 3.186 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.278 0.120 1.812 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.024 2.378 0.774 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.936 1.218 -1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.332 1.783 -0.869 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.762 0.063 -0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.636 0.580 0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.551 -0.602 1.025 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.297 0.688 1.997 1.00 0.00 H new ATOM 366 N GLY A 28 -4.340 1.467 1.014 1.00 0.00 N ATOM 367 CA GLY A 28 -3.164 2.220 0.667 1.00 0.00 C ATOM 368 C GLY A 28 -2.398 1.556 -0.449 1.00 0.00 C ATOM 369 O GLY A 28 -2.778 0.480 -0.914 1.00 0.00 O ATOM 0 H GLY A 28 -4.261 0.461 0.866 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.451 3.227 0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.522 2.320 1.542 1.00 0.00 H new ATOM 373 N ILE A 29 -1.317 2.179 -0.865 1.00 0.00 N ATOM 374 CA ILE A 29 -0.494 1.650 -1.936 1.00 0.00 C ATOM 375 C ILE A 29 0.951 1.487 -1.490 1.00 0.00 C ATOM 376 O ILE A 29 1.493 2.307 -0.746 1.00 0.00 O ATOM 377 CB ILE A 29 -0.570 2.532 -3.208 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.619 2.275 -4.144 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.653 4.008 -2.843 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.477 2.921 -5.506 1.00 0.00 C ATOM 0 H ILE A 29 -0.984 3.061 -0.475 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.891 0.666 -2.187 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.480 2.257 -3.741 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.528 2.645 -3.670 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.741 1.200 -4.273 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.705 4.605 -3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.545 4.184 -2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.231 4.292 -2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.356 2.694 -6.110 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.413 2.534 -6.001 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.386 4.001 -5.389 1.00 0.00 H new ATOM 392 N CYS A 30 1.548 0.403 -1.942 1.00 0.00 N ATOM 393 CA CYS A 30 2.933 0.089 -1.625 1.00 0.00 C ATOM 394 C CYS A 30 3.866 0.881 -2.525 1.00 0.00 C ATOM 395 O CYS A 30 3.574 1.103 -3.700 1.00 0.00 O ATOM 396 CB CYS A 30 3.195 -1.406 -1.798 1.00 0.00 C ATOM 397 SG CYS A 30 2.043 -2.484 -0.882 1.00 0.00 S ATOM 0 H CYS A 30 1.091 -0.286 -2.539 1.00 0.00 H new ATOM 0 HA CYS A 30 3.120 0.361 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.138 -1.652 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.213 -1.624 -1.474 1.00 0.00 H new ATOM 402 N SER A 31 4.972 1.316 -1.960 1.00 0.00 N ATOM 403 CA SER A 31 5.970 2.082 -2.687 1.00 0.00 C ATOM 404 C SER A 31 7.355 1.695 -2.183 1.00 0.00 C ATOM 405 O SER A 31 7.499 1.316 -1.030 1.00 0.00 O ATOM 406 CB SER A 31 5.709 3.575 -2.489 1.00 0.00 C ATOM 407 OG SER A 31 4.373 3.900 -2.841 1.00 0.00 O ATOM 0 H SER A 31 5.208 1.150 -0.982 1.00 0.00 H new ATOM 0 HA SER A 31 5.913 1.865 -3.754 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.893 3.847 -1.450 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.402 4.155 -3.098 1.00 0.00 H new ATOM 0 HG SER A 31 4.228 4.862 -2.722 1.00 0.00 H new ATOM 413 N SER A 32 8.363 1.789 -3.040 1.00 0.00 N ATOM 414 CA SER A 32 9.738 1.415 -2.681 1.00 0.00 C ATOM 415 C SER A 32 10.328 2.298 -1.584 1.00 0.00 C ATOM 416 O SER A 32 11.407 2.027 -1.055 1.00 0.00 O ATOM 417 CB SER A 32 10.627 1.522 -3.905 1.00 0.00 C ATOM 418 OG SER A 32 10.278 0.556 -4.884 1.00 0.00 O ATOM 0 H SER A 32 8.260 2.123 -3.998 1.00 0.00 H new ATOM 0 HA SER A 32 9.696 0.393 -2.304 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.543 2.522 -4.332 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.668 1.387 -3.613 1.00 0.00 H new ATOM 0 HG SER A 32 10.667 -0.310 -4.642 1.00 0.00 H new ATOM 424 N SER A 33 9.618 3.343 -1.262 1.00 0.00 N ATOM 425 CA SER A 33 10.042 4.306 -0.264 1.00 0.00 C ATOM 426 C SER A 33 8.826 4.932 0.401 1.00 0.00 C ATOM 427 O SER A 33 8.968 5.449 1.528 1.00 0.00 O ATOM 428 CB SER A 33 10.917 5.388 -0.904 1.00 0.00 C ATOM 429 OG SER A 33 12.053 4.816 -1.535 1.00 0.00 O ATOM 430 OXT SER A 33 7.730 4.873 -0.200 1.00 0.00 O ATOM 0 H SER A 33 8.716 3.560 -1.686 1.00 0.00 H new ATOM 0 HA SER A 33 10.632 3.791 0.494 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.333 5.947 -1.635 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.239 6.098 -0.142 1.00 0.00 H new ATOM 0 HG SER A 33 12.596 5.526 -1.938 1.00 0.00 H new TER 436 SER A 33