USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 217 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 GLY N :NH3+ -120:sc= 0.12 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 140:sc= 0.26 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 130:sc= 0 USER MOD Single : A 20 SER OG : rot -170:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.733 5.253 3.089 1.00 0.00 N ATOM 2 CA GLY A 1 8.542 5.205 2.193 1.00 0.00 C ATOM 3 C GLY A 1 7.305 4.791 2.996 1.00 0.00 C ATOM 4 O GLY A 1 7.359 4.634 4.202 1.00 0.00 O ATOM 0 H1 GLY A 1 10.128 6.215 3.090 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.451 4.994 4.056 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.452 4.584 2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.380 6.181 1.736 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.714 4.497 1.382 1.00 0.00 H new ATOM 10 N CYS A 2 6.189 4.611 2.335 1.00 0.00 N ATOM 11 CA CYS A 2 4.942 4.204 3.056 1.00 0.00 C ATOM 12 C CYS A 2 4.691 2.697 2.895 1.00 0.00 C ATOM 13 O CYS A 2 3.562 2.244 2.928 1.00 0.00 O ATOM 14 CB CYS A 2 3.819 5.007 2.396 1.00 0.00 C ATOM 15 SG CYS A 2 4.033 6.768 2.760 1.00 0.00 S ATOM 0 H CYS A 2 6.087 4.728 1.327 1.00 0.00 H new ATOM 0 HA CYS A 2 5.010 4.398 4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.828 4.845 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.851 4.665 2.762 1.00 0.00 H new ATOM 20 N LEU A 3 5.733 1.915 2.728 1.00 0.00 N ATOM 21 CA LEU A 3 5.548 0.441 2.572 1.00 0.00 C ATOM 22 C LEU A 3 5.350 -0.209 3.946 1.00 0.00 C ATOM 23 O LEU A 3 6.243 -0.218 4.773 1.00 0.00 O ATOM 24 CB LEU A 3 6.838 -0.058 1.913 1.00 0.00 C ATOM 25 CG LEU A 3 6.605 -1.448 1.315 1.00 0.00 C ATOM 26 CD1 LEU A 3 7.454 -1.613 0.053 1.00 0.00 C ATOM 27 CD2 LEU A 3 7.000 -2.516 2.339 1.00 0.00 C ATOM 0 H LEU A 3 6.701 2.236 2.693 1.00 0.00 H new ATOM 0 HA LEU A 3 4.671 0.193 1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.152 0.636 1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.642 -0.097 2.648 1.00 0.00 H new ATOM 0 HG LEU A 3 5.551 -1.560 1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.287 -2.603 -0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.173 -0.853 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.508 -1.500 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.834 -3.506 1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.053 -2.402 2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.394 -2.401 3.237 1.00 0.00 H new ATOM 39 N GLY A 4 4.183 -0.744 4.195 1.00 0.00 N ATOM 40 CA GLY A 4 3.914 -1.387 5.516 1.00 0.00 C ATOM 41 C GLY A 4 2.535 -0.956 6.029 1.00 0.00 C ATOM 42 O GLY A 4 1.865 -1.703 6.715 1.00 0.00 O ATOM 0 H GLY A 4 3.402 -0.763 3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.954 -2.472 5.418 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.684 -1.103 6.233 1.00 0.00 H new ATOM 46 N ASP A 5 2.108 0.243 5.700 1.00 0.00 N ATOM 47 CA ASP A 5 0.769 0.727 6.166 1.00 0.00 C ATOM 48 C ASP A 5 -0.331 -0.243 5.719 1.00 0.00 C ATOM 49 O ASP A 5 -0.462 -0.544 4.550 1.00 0.00 O ATOM 50 CB ASP A 5 0.581 2.094 5.496 1.00 0.00 C ATOM 51 CG ASP A 5 1.418 3.147 6.228 1.00 0.00 C ATOM 52 OD1 ASP A 5 1.005 3.566 7.297 1.00 0.00 O ATOM 53 OD2 ASP A 5 2.458 3.516 5.704 1.00 0.00 O ATOM 0 H ASP A 5 2.631 0.907 5.128 1.00 0.00 H new ATOM 0 HA ASP A 5 0.713 0.794 7.252 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.880 2.041 4.449 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.472 2.376 5.513 1.00 0.00 H new ATOM 58 N LYS A 6 -1.117 -0.738 6.642 1.00 0.00 N ATOM 59 CA LYS A 6 -2.205 -1.697 6.271 1.00 0.00 C ATOM 60 C LYS A 6 -3.287 -0.995 5.444 1.00 0.00 C ATOM 61 O LYS A 6 -3.543 0.184 5.611 1.00 0.00 O ATOM 62 CB LYS A 6 -2.795 -2.185 7.597 1.00 0.00 C ATOM 63 CG LYS A 6 -1.885 -3.254 8.210 1.00 0.00 C ATOM 64 CD LYS A 6 -1.160 -2.674 9.428 1.00 0.00 C ATOM 65 CE LYS A 6 0.343 -2.955 9.317 1.00 0.00 C ATOM 66 NZ LYS A 6 1.005 -1.637 9.532 1.00 0.00 N ATOM 0 H LYS A 6 -1.053 -0.520 7.636 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.821 -2.519 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.903 -1.348 8.287 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.792 -2.594 7.433 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.474 -4.122 8.504 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.160 -3.596 7.471 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.335 -1.600 9.490 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.556 -3.115 10.343 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.663 -3.683 10.063 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.595 -3.367 8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.856 -1.767 10.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.274 -1.230 8.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.348 -0.993 10.017 1.00 0.00 H new ATOM 80 N CYS A 7 -3.932 -1.719 4.563 1.00 0.00 N ATOM 81 CA CYS A 7 -5.011 -1.105 3.732 1.00 0.00 C ATOM 82 C CYS A 7 -6.204 -0.739 4.622 1.00 0.00 C ATOM 83 O CYS A 7 -6.376 -1.289 5.695 1.00 0.00 O ATOM 84 CB CYS A 7 -5.408 -2.184 2.720 1.00 0.00 C ATOM 85 SG CYS A 7 -4.071 -2.414 1.522 1.00 0.00 S ATOM 0 H CYS A 7 -3.757 -2.708 4.384 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.683 -0.192 3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.614 -3.122 3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.325 -1.895 2.206 1.00 0.00 H new ATOM 90 N ASP A 8 -7.024 0.185 4.191 1.00 0.00 N ATOM 91 CA ASP A 8 -8.199 0.583 5.020 1.00 0.00 C ATOM 92 C ASP A 8 -9.506 0.209 4.307 1.00 0.00 C ATOM 93 O ASP A 8 -10.160 -0.750 4.671 1.00 0.00 O ATOM 94 CB ASP A 8 -8.068 2.101 5.189 1.00 0.00 C ATOM 95 CG ASP A 8 -6.971 2.406 6.213 1.00 0.00 C ATOM 96 OD1 ASP A 8 -7.188 2.137 7.385 1.00 0.00 O ATOM 97 OD2 ASP A 8 -5.929 2.898 5.808 1.00 0.00 O ATOM 0 H ASP A 8 -6.931 0.679 3.304 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.222 0.075 5.984 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.827 2.565 4.233 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.017 2.524 5.519 1.00 0.00 H new ATOM 102 N TYR A 9 -9.892 0.953 3.296 1.00 0.00 N ATOM 103 CA TYR A 9 -11.159 0.633 2.564 1.00 0.00 C ATOM 104 C TYR A 9 -10.964 0.845 1.058 1.00 0.00 C ATOM 105 O TYR A 9 -11.114 -0.071 0.271 1.00 0.00 O ATOM 106 CB TYR A 9 -12.203 1.610 3.118 1.00 0.00 C ATOM 107 CG TYR A 9 -12.551 1.233 4.541 1.00 0.00 C ATOM 108 CD1 TYR A 9 -13.506 0.240 4.790 1.00 0.00 C ATOM 109 CD2 TYR A 9 -11.914 1.876 5.610 1.00 0.00 C ATOM 110 CE1 TYR A 9 -13.825 -0.110 6.108 1.00 0.00 C ATOM 111 CE2 TYR A 9 -12.232 1.525 6.928 1.00 0.00 C ATOM 112 CZ TYR A 9 -13.187 0.533 7.177 1.00 0.00 C ATOM 113 OH TYR A 9 -13.500 0.187 8.476 1.00 0.00 O ATOM 0 H TYR A 9 -9.385 1.766 2.947 1.00 0.00 H new ATOM 0 HA TYR A 9 -11.465 -0.404 2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -11.815 2.628 3.086 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -13.099 1.590 2.497 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -13.997 -0.256 3.966 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -11.178 2.642 5.418 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -14.562 -0.875 6.300 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -11.740 2.020 7.752 1.00 0.00 H new ATOM 0 HH TYR A 9 -12.967 0.727 9.096 1.00 0.00 H new ATOM 123 N ASN A 10 -10.624 2.044 0.656 1.00 0.00 N ATOM 124 CA ASN A 10 -10.407 2.324 -0.796 1.00 0.00 C ATOM 125 C ASN A 10 -8.914 2.218 -1.133 1.00 0.00 C ATOM 126 O ASN A 10 -8.544 1.814 -2.220 1.00 0.00 O ATOM 127 CB ASN A 10 -10.904 3.758 -1.006 1.00 0.00 C ATOM 128 CG ASN A 10 -12.079 3.757 -1.986 1.00 0.00 C ATOM 129 OD1 ASN A 10 -13.198 3.467 -1.609 1.00 0.00 O ATOM 130 ND2 ASN A 10 -11.874 4.073 -3.236 1.00 0.00 N ATOM 0 H ASN A 10 -10.487 2.844 1.274 1.00 0.00 H new ATOM 0 HA ASN A 10 -10.932 1.616 -1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -11.212 4.190 -0.054 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -10.097 4.380 -1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -12.652 4.076 -3.895 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.936 4.316 -3.553 1.00 0.00 H new ATOM 137 N ASN A 11 -8.058 2.578 -0.205 1.00 0.00 N ATOM 138 CA ASN A 11 -6.590 2.502 -0.457 1.00 0.00 C ATOM 139 C ASN A 11 -5.826 2.615 0.868 1.00 0.00 C ATOM 140 O ASN A 11 -5.200 1.672 1.312 1.00 0.00 O ATOM 141 CB ASN A 11 -6.277 3.695 -1.369 1.00 0.00 C ATOM 142 CG ASN A 11 -5.522 3.211 -2.609 1.00 0.00 C ATOM 143 OD1 ASN A 11 -4.348 2.905 -2.539 1.00 0.00 O ATOM 144 ND2 ASN A 11 -6.151 3.129 -3.751 1.00 0.00 N ATOM 0 H ASN A 11 -8.318 2.922 0.719 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.295 1.558 -0.916 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.201 4.192 -1.665 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.678 4.430 -0.831 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.657 2.808 -4.584 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.136 3.386 -3.810 1.00 0.00 H new ATOM 151 N GLY A 12 -5.876 3.762 1.504 1.00 0.00 N ATOM 152 CA GLY A 12 -5.153 3.939 2.799 1.00 0.00 C ATOM 153 C GLY A 12 -3.641 3.855 2.564 1.00 0.00 C ATOM 154 O GLY A 12 -2.907 3.338 3.385 1.00 0.00 O ATOM 0 H GLY A 12 -6.388 4.583 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.409 4.902 3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.464 3.171 3.508 1.00 0.00 H new ATOM 158 N CYS A 13 -3.173 4.359 1.446 1.00 0.00 N ATOM 159 CA CYS A 13 -1.710 4.314 1.144 1.00 0.00 C ATOM 160 C CYS A 13 -1.221 5.692 0.685 1.00 0.00 C ATOM 161 O CYS A 13 -2.004 6.598 0.468 1.00 0.00 O ATOM 162 CB CYS A 13 -1.569 3.293 0.011 1.00 0.00 C ATOM 163 SG CYS A 13 -1.853 1.624 0.652 1.00 0.00 S ATOM 0 H CYS A 13 -3.746 4.801 0.728 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.118 4.040 2.017 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.284 3.515 -0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.574 3.359 -0.429 1.00 0.00 H new ATOM 168 N CYS A 14 0.070 5.852 0.530 1.00 0.00 N ATOM 169 CA CYS A 14 0.616 7.169 0.080 1.00 0.00 C ATOM 170 C CYS A 14 0.454 7.320 -1.439 1.00 0.00 C ATOM 171 O CYS A 14 -0.003 6.416 -2.116 1.00 0.00 O ATOM 172 CB CYS A 14 2.099 7.144 0.463 1.00 0.00 C ATOM 173 SG CYS A 14 2.280 7.603 2.205 1.00 0.00 S ATOM 0 H CYS A 14 0.769 5.128 0.696 1.00 0.00 H new ATOM 0 HA CYS A 14 0.094 8.008 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.513 6.150 0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.660 7.835 -0.166 1.00 0.00 H new ATOM 178 N SER A 15 0.825 8.456 -1.977 1.00 0.00 N ATOM 179 CA SER A 15 0.694 8.672 -3.453 1.00 0.00 C ATOM 180 C SER A 15 1.659 7.752 -4.211 1.00 0.00 C ATOM 181 O SER A 15 2.864 7.850 -4.069 1.00 0.00 O ATOM 182 CB SER A 15 1.062 10.140 -3.681 1.00 0.00 C ATOM 183 OG SER A 15 0.137 10.969 -2.988 1.00 0.00 O ATOM 0 H SER A 15 1.213 9.244 -1.458 1.00 0.00 H new ATOM 0 HA SER A 15 -0.310 8.446 -3.812 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.075 10.332 -3.328 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.047 10.370 -4.746 1.00 0.00 H new ATOM 0 HG SER A 15 0.371 11.910 -3.130 1.00 0.00 H new ATOM 189 N GLY A 16 1.134 6.857 -5.012 1.00 0.00 N ATOM 190 CA GLY A 16 2.012 5.924 -5.779 1.00 0.00 C ATOM 191 C GLY A 16 2.024 4.538 -5.116 1.00 0.00 C ATOM 192 O GLY A 16 2.457 3.569 -5.711 1.00 0.00 O ATOM 0 H GLY A 16 0.133 6.734 -5.167 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.656 5.840 -6.806 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.026 6.322 -5.824 1.00 0.00 H new ATOM 196 N TYR A 17 1.558 4.430 -3.891 1.00 0.00 N ATOM 197 CA TYR A 17 1.554 3.101 -3.206 1.00 0.00 C ATOM 198 C TYR A 17 0.224 2.375 -3.450 1.00 0.00 C ATOM 199 O TYR A 17 -0.843 2.932 -3.262 1.00 0.00 O ATOM 200 CB TYR A 17 1.741 3.412 -1.718 1.00 0.00 C ATOM 201 CG TYR A 17 3.209 3.325 -1.374 1.00 0.00 C ATOM 202 CD1 TYR A 17 4.050 4.420 -1.608 1.00 0.00 C ATOM 203 CD2 TYR A 17 3.732 2.146 -0.828 1.00 0.00 C ATOM 204 CE1 TYR A 17 5.411 4.336 -1.297 1.00 0.00 C ATOM 205 CE2 TYR A 17 5.093 2.063 -0.515 1.00 0.00 C ATOM 206 CZ TYR A 17 5.933 3.158 -0.750 1.00 0.00 C ATOM 207 OH TYR A 17 7.277 3.076 -0.445 1.00 0.00 O ATOM 0 H TYR A 17 1.183 5.203 -3.341 1.00 0.00 H new ATOM 0 HA TYR A 17 2.340 2.445 -3.581 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.360 4.408 -1.492 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.171 2.708 -1.112 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.648 5.330 -2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.084 1.301 -0.649 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.059 5.180 -1.479 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.496 1.154 -0.092 1.00 0.00 H new ATOM 0 HH TYR A 17 7.385 2.744 0.471 1.00 0.00 H new ATOM 217 N VAL A 18 0.287 1.136 -3.871 1.00 0.00 N ATOM 218 CA VAL A 18 -0.963 0.355 -4.139 1.00 0.00 C ATOM 219 C VAL A 18 -1.306 -0.528 -2.929 1.00 0.00 C ATOM 220 O VAL A 18 -0.508 -0.689 -2.025 1.00 0.00 O ATOM 221 CB VAL A 18 -0.637 -0.507 -5.370 1.00 0.00 C ATOM 222 CG1 VAL A 18 -1.915 -1.161 -5.901 1.00 0.00 C ATOM 223 CG2 VAL A 18 -0.029 0.370 -6.471 1.00 0.00 C ATOM 0 H VAL A 18 1.155 0.628 -4.042 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.826 0.998 -4.313 1.00 0.00 H new ATOM 0 HB VAL A 18 0.075 -1.279 -5.080 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.677 -1.770 -6.773 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.350 -1.792 -5.126 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.629 -0.388 -6.183 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.200 -0.245 -7.341 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.741 1.146 -6.753 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.886 0.834 -6.103 1.00 0.00 H new ATOM 233 N CYS A 19 -2.486 -1.098 -2.904 1.00 0.00 N ATOM 234 CA CYS A 19 -2.877 -1.967 -1.753 1.00 0.00 C ATOM 235 C CYS A 19 -2.906 -3.440 -2.179 1.00 0.00 C ATOM 236 O CYS A 19 -3.660 -3.831 -3.051 1.00 0.00 O ATOM 237 CB CYS A 19 -4.275 -1.490 -1.348 1.00 0.00 C ATOM 238 SG CYS A 19 -4.205 -0.798 0.321 1.00 0.00 S ATOM 0 H CYS A 19 -3.194 -0.998 -3.631 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.170 -1.896 -0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.634 -0.739 -2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.980 -2.321 -1.381 1.00 0.00 H new ATOM 243 N SER A 20 -2.084 -4.256 -1.567 1.00 0.00 N ATOM 244 CA SER A 20 -2.051 -5.709 -1.923 1.00 0.00 C ATOM 245 C SER A 20 -3.026 -6.498 -1.037 1.00 0.00 C ATOM 246 O SER A 20 -3.300 -6.119 0.086 1.00 0.00 O ATOM 247 CB SER A 20 -0.610 -6.146 -1.666 1.00 0.00 C ATOM 248 OG SER A 20 0.197 -5.783 -2.780 1.00 0.00 O ATOM 0 H SER A 20 -1.432 -3.978 -0.834 1.00 0.00 H new ATOM 0 HA SER A 20 -2.352 -5.889 -2.955 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.231 -5.675 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.567 -7.224 -1.507 1.00 0.00 H new ATOM 0 HG SER A 20 1.081 -6.197 -2.692 1.00 0.00 H new ATOM 254 N ARG A 21 -3.553 -7.590 -1.535 1.00 0.00 N ATOM 255 CA ARG A 21 -4.516 -8.401 -0.723 1.00 0.00 C ATOM 256 C ARG A 21 -3.792 -9.475 0.103 1.00 0.00 C ATOM 257 O ARG A 21 -4.341 -9.991 1.059 1.00 0.00 O ATOM 258 CB ARG A 21 -5.449 -9.054 -1.743 1.00 0.00 C ATOM 259 CG ARG A 21 -6.900 -8.789 -1.338 1.00 0.00 C ATOM 260 CD ARG A 21 -7.849 -9.551 -2.269 1.00 0.00 C ATOM 261 NE ARG A 21 -8.782 -10.284 -1.362 1.00 0.00 N ATOM 262 CZ ARG A 21 -9.559 -9.625 -0.538 1.00 0.00 C ATOM 263 NH1 ARG A 21 -10.351 -8.688 -0.992 1.00 0.00 N ATOM 264 NH2 ARG A 21 -9.541 -9.905 0.739 1.00 0.00 N ATOM 0 H ARG A 21 -3.359 -7.955 -2.467 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.053 -7.778 -0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.257 -8.653 -2.738 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.262 -10.127 -1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.061 -9.100 -0.306 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.111 -7.721 -1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.391 -8.868 -2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.301 -10.241 -2.911 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.815 -11.303 -1.384 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.364 -8.470 -1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.955 -8.176 -0.350 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.923 -10.635 1.092 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.145 -9.393 1.382 1.00 0.00 H new ATOM 278 N THR A 22 -2.575 -9.824 -0.253 1.00 0.00 N ATOM 279 CA THR A 22 -1.836 -10.872 0.524 1.00 0.00 C ATOM 280 C THR A 22 -1.731 -10.462 2.002 1.00 0.00 C ATOM 281 O THR A 22 -2.410 -11.011 2.849 1.00 0.00 O ATOM 282 CB THR A 22 -0.450 -10.963 -0.129 1.00 0.00 C ATOM 283 OG1 THR A 22 -0.594 -11.255 -1.515 1.00 0.00 O ATOM 284 CG2 THR A 22 0.361 -12.074 0.543 1.00 0.00 C ATOM 0 H THR A 22 -2.065 -9.430 -1.044 1.00 0.00 H new ATOM 0 HA THR A 22 -2.345 -11.836 0.505 1.00 0.00 H new ATOM 0 HB THR A 22 0.068 -10.011 -0.010 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.291 -11.311 -1.931 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.345 -12.138 0.079 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.474 -11.851 1.604 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.158 -13.025 0.426 1.00 0.00 H new ATOM 292 N TRP A 23 -0.900 -9.497 2.318 1.00 0.00 N ATOM 293 CA TRP A 23 -0.773 -9.050 3.743 1.00 0.00 C ATOM 294 C TRP A 23 -1.656 -7.818 3.998 1.00 0.00 C ATOM 295 O TRP A 23 -1.691 -7.296 5.097 1.00 0.00 O ATOM 296 CB TRP A 23 0.706 -8.690 3.944 1.00 0.00 C ATOM 297 CG TRP A 23 1.582 -9.800 3.455 1.00 0.00 C ATOM 298 CD1 TRP A 23 2.515 -9.677 2.484 1.00 0.00 C ATOM 299 CD2 TRP A 23 1.628 -11.190 3.895 1.00 0.00 C ATOM 300 NE1 TRP A 23 3.130 -10.900 2.299 1.00 0.00 N ATOM 301 CE2 TRP A 23 2.619 -11.865 3.145 1.00 0.00 C ATOM 302 CE3 TRP A 23 0.913 -11.923 4.862 1.00 0.00 C ATOM 303 CZ2 TRP A 23 2.893 -13.218 3.346 1.00 0.00 C ATOM 304 CZ3 TRP A 23 1.187 -13.285 5.066 1.00 0.00 C ATOM 305 CH2 TRP A 23 2.175 -13.931 4.311 1.00 0.00 C ATOM 0 H TRP A 23 -0.306 -9.001 1.654 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.094 -9.829 4.434 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.939 -7.770 3.408 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.901 -8.502 5.000 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.742 -8.771 1.942 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.872 -11.070 1.620 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.150 -11.435 5.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.654 -13.711 2.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.633 -13.838 5.810 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.382 -14.978 4.474 1.00 0.00 H new ATOM 316 N LYS A 24 -2.368 -7.349 2.992 1.00 0.00 N ATOM 317 CA LYS A 24 -3.251 -6.153 3.165 1.00 0.00 C ATOM 318 C LYS A 24 -2.431 -4.939 3.623 1.00 0.00 C ATOM 319 O LYS A 24 -2.564 -4.472 4.740 1.00 0.00 O ATOM 320 CB LYS A 24 -4.282 -6.559 4.227 1.00 0.00 C ATOM 321 CG LYS A 24 -5.690 -6.277 3.702 1.00 0.00 C ATOM 322 CD LYS A 24 -6.664 -7.313 4.271 1.00 0.00 C ATOM 323 CE LYS A 24 -8.058 -6.691 4.402 1.00 0.00 C ATOM 324 NZ LYS A 24 -8.098 -6.099 5.771 1.00 0.00 N ATOM 0 H LYS A 24 -2.372 -7.750 2.054 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.734 -5.862 2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.176 -7.617 4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.108 -6.005 5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.002 -5.273 3.989 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.698 -6.315 2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.704 -8.186 3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.316 -7.658 5.245 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.222 -5.930 3.639 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.837 -7.442 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.025 -5.655 5.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.946 -6.847 6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.351 -5.382 5.861 1.00 0.00 H new ATOM 338 N TRP A 25 -1.588 -4.420 2.764 1.00 0.00 N ATOM 339 CA TRP A 25 -0.766 -3.233 3.146 1.00 0.00 C ATOM 340 C TRP A 25 -0.344 -2.437 1.899 1.00 0.00 C ATOM 341 O TRP A 25 -0.672 -2.795 0.782 1.00 0.00 O ATOM 342 CB TRP A 25 0.437 -3.802 3.921 1.00 0.00 C ATOM 343 CG TRP A 25 1.546 -4.217 2.999 1.00 0.00 C ATOM 344 CD1 TRP A 25 2.762 -3.627 2.947 1.00 0.00 C ATOM 345 CD2 TRP A 25 1.578 -5.301 2.021 1.00 0.00 C ATOM 346 NE1 TRP A 25 3.535 -4.273 2.002 1.00 0.00 N ATOM 347 CE2 TRP A 25 2.851 -5.310 1.403 1.00 0.00 C ATOM 348 CE3 TRP A 25 0.640 -6.265 1.610 1.00 0.00 C ATOM 349 CZ2 TRP A 25 3.181 -6.241 0.416 1.00 0.00 C ATOM 350 CZ3 TRP A 25 0.969 -7.202 0.618 1.00 0.00 C ATOM 351 CH2 TRP A 25 2.236 -7.189 0.022 1.00 0.00 C ATOM 0 H TRP A 25 -1.435 -4.767 1.817 1.00 0.00 H new ATOM 0 HA TRP A 25 -1.319 -2.525 3.763 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.807 -3.052 4.620 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.116 -4.659 4.513 1.00 0.00 H new ATOM 0 HD1 TRP A 25 3.078 -2.787 3.547 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.495 -4.014 1.775 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.341 -6.284 2.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 4.160 -6.227 -0.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.240 -7.938 0.312 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.482 -7.912 -0.742 1.00 0.00 H new ATOM 362 N CYS A 26 0.355 -1.345 2.089 1.00 0.00 N ATOM 363 CA CYS A 26 0.772 -0.499 0.926 1.00 0.00 C ATOM 364 C CYS A 26 2.078 -1.006 0.306 1.00 0.00 C ATOM 365 O CYS A 26 3.009 -1.371 0.998 1.00 0.00 O ATOM 366 CB CYS A 26 0.962 0.905 1.506 1.00 0.00 C ATOM 367 SG CYS A 26 -0.597 1.478 2.228 1.00 0.00 S ATOM 0 H CYS A 26 0.656 -1.002 3.001 1.00 0.00 H new ATOM 0 HA CYS A 26 0.030 -0.522 0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.744 0.893 2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.287 1.592 0.724 1.00 0.00 H new ATOM 372 N VAL A 27 2.144 -1.022 -1.003 1.00 0.00 N ATOM 373 CA VAL A 27 3.373 -1.492 -1.705 1.00 0.00 C ATOM 374 C VAL A 27 3.841 -0.433 -2.709 1.00 0.00 C ATOM 375 O VAL A 27 3.041 0.188 -3.383 1.00 0.00 O ATOM 376 CB VAL A 27 2.961 -2.774 -2.442 1.00 0.00 C ATOM 377 CG1 VAL A 27 2.926 -3.944 -1.460 1.00 0.00 C ATOM 378 CG2 VAL A 27 1.576 -2.610 -3.080 1.00 0.00 C ATOM 0 H VAL A 27 1.388 -0.725 -1.620 1.00 0.00 H new ATOM 0 HA VAL A 27 4.195 -1.671 -1.011 1.00 0.00 H new ATOM 0 HB VAL A 27 3.691 -2.970 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.633 -4.852 -1.987 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.915 -4.081 -1.022 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.205 -3.734 -0.670 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.303 -3.530 -3.597 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.841 -2.398 -2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.599 -1.786 -3.793 1.00 0.00 H new ATOM 388 N LEU A 28 5.129 -0.224 -2.817 1.00 0.00 N ATOM 389 CA LEU A 28 5.645 0.793 -3.785 1.00 0.00 C ATOM 390 C LEU A 28 5.384 0.324 -5.222 1.00 0.00 C ATOM 391 O LEU A 28 5.782 -0.759 -5.608 1.00 0.00 O ATOM 392 CB LEU A 28 7.150 0.886 -3.508 1.00 0.00 C ATOM 393 CG LEU A 28 7.798 1.884 -4.475 1.00 0.00 C ATOM 394 CD1 LEU A 28 7.586 3.312 -3.964 1.00 0.00 C ATOM 395 CD2 LEU A 28 9.300 1.595 -4.573 1.00 0.00 C ATOM 0 H LEU A 28 5.845 -0.712 -2.278 1.00 0.00 H new ATOM 0 HA LEU A 28 5.157 1.761 -3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.320 1.201 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.611 -0.095 -3.622 1.00 0.00 H new ATOM 0 HG LEU A 28 7.340 1.782 -5.459 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.048 4.018 -4.654 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.518 3.519 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.041 3.417 -2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.763 2.303 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.755 1.695 -3.588 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.452 0.580 -4.941 1.00 0.00 H new ATOM 407 N ALA A 29 4.713 1.132 -6.010 1.00 0.00 N ATOM 408 CA ALA A 29 4.418 0.736 -7.424 1.00 0.00 C ATOM 409 C ALA A 29 5.723 0.494 -8.192 1.00 0.00 C ATOM 410 O ALA A 29 6.392 1.422 -8.608 1.00 0.00 O ATOM 411 CB ALA A 29 3.650 1.918 -8.023 1.00 0.00 C ATOM 0 H ALA A 29 4.358 2.048 -5.735 1.00 0.00 H new ATOM 0 HA ALA A 29 3.843 -0.188 -7.479 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.399 1.700 -9.061 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.734 2.082 -7.455 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.270 2.814 -7.980 1.00 0.00 H new ATOM 417 N GLY A 30 6.087 -0.751 -8.377 1.00 0.00 N ATOM 418 CA GLY A 30 7.346 -1.068 -9.112 1.00 0.00 C ATOM 419 C GLY A 30 7.049 -2.066 -10.241 1.00 0.00 C ATOM 420 O GLY A 30 6.030 -2.730 -10.223 1.00 0.00 O ATOM 0 H GLY A 30 5.563 -1.562 -8.049 1.00 0.00 H new ATOM 0 HA2 GLY A 30 7.777 -0.156 -9.524 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.083 -1.488 -8.427 1.00 0.00 H new ATOM 424 N PRO A 31 7.952 -2.145 -11.194 1.00 0.00 N ATOM 425 CA PRO A 31 9.187 -1.311 -11.176 1.00 0.00 C ATOM 426 C PRO A 31 8.863 0.150 -11.518 1.00 0.00 C ATOM 427 O PRO A 31 7.857 0.444 -12.139 1.00 0.00 O ATOM 428 CB PRO A 31 10.059 -1.940 -12.259 1.00 0.00 C ATOM 429 CG PRO A 31 9.102 -2.614 -13.188 1.00 0.00 C ATOM 430 CD PRO A 31 7.901 -3.021 -12.372 1.00 0.00 C ATOM 0 HA PRO A 31 9.671 -1.290 -10.200 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.647 -1.184 -12.779 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.763 -2.654 -11.832 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.809 -1.941 -13.994 1.00 0.00 H new ATOM 0 HG3 PRO A 31 9.565 -3.485 -13.652 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.975 -2.884 -12.930 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.950 -4.072 -12.089 1.00 0.00 H new ATOM 438 N TRP A 32 9.710 1.066 -11.115 1.00 0.00 N ATOM 439 CA TRP A 32 9.458 2.512 -11.414 1.00 0.00 C ATOM 440 C TRP A 32 9.523 2.767 -12.927 1.00 0.00 C ATOM 441 O TRP A 32 10.342 2.143 -13.584 1.00 0.00 O ATOM 442 CB TRP A 32 10.574 3.277 -10.692 1.00 0.00 C ATOM 443 CG TRP A 32 10.029 4.555 -10.131 1.00 0.00 C ATOM 444 CD1 TRP A 32 9.352 5.489 -10.840 1.00 0.00 C ATOM 445 CD2 TRP A 32 10.106 5.058 -8.764 1.00 0.00 C ATOM 446 NE1 TRP A 32 9.007 6.528 -9.997 1.00 0.00 N ATOM 447 CE2 TRP A 32 9.450 6.310 -8.708 1.00 0.00 C ATOM 448 CE3 TRP A 32 10.675 4.554 -7.580 1.00 0.00 C ATOM 449 CZ2 TRP A 32 9.361 7.037 -7.520 1.00 0.00 C ATOM 450 CZ3 TRP A 32 10.588 5.284 -6.382 1.00 0.00 C ATOM 451 CH2 TRP A 32 9.932 6.522 -6.353 1.00 0.00 C ATOM 452 OXT TRP A 32 8.748 3.580 -13.401 1.00 0.00 O ATOM 0 H TRP A 32 10.565 0.876 -10.592 1.00 0.00 H new ATOM 0 HA TRP A 32 8.469 2.829 -11.082 1.00 0.00 H new ATOM 0 HB2 TRP A 32 10.989 2.665 -9.891 1.00 0.00 H new ATOM 0 HB3 TRP A 32 11.388 3.491 -11.384 1.00 0.00 H new ATOM 0 HD1 TRP A 32 9.119 5.431 -11.893 1.00 0.00 H new ATOM 0 HE1 TRP A 32 8.488 7.355 -10.291 1.00 0.00 H new ATOM 0 HE3 TRP A 32 11.182 3.600 -7.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 8.855 7.991 -7.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 11.029 4.889 -5.479 1.00 0.00 H new ATOM 0 HH2 TRP A 32 9.868 7.078 -5.429 1.00 0.00 H new TER 463 TRP A 32