USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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+ 170:sc= 0 (180deg=-0.0869) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0544 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0881 USER MOD Single : A 22 SER OG : rot -160:sc= -0.288 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.202 10.883 -7.600 1.00 0.00 N ATOM 2 CA GLY A 1 7.895 11.505 -7.492 1.00 0.00 C ATOM 3 C GLY A 1 6.777 10.535 -7.805 1.00 0.00 C ATOM 4 O GLY A 1 5.808 10.884 -8.476 1.00 0.00 O ATOM 0 H1 GLY A 1 9.940 11.614 -7.545 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.329 10.204 -6.822 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.275 10.385 -8.510 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.763 11.897 -6.484 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.840 12.354 -8.174 1.00 0.00 H new ATOM 8 N LEU A 2 6.917 9.312 -7.314 1.00 0.00 N ATOM 9 CA LEU A 2 5.923 8.273 -7.536 1.00 0.00 C ATOM 10 C LEU A 2 6.090 7.167 -6.501 1.00 0.00 C ATOM 11 O LEU A 2 7.191 6.647 -6.318 1.00 0.00 O ATOM 12 CB LEU A 2 6.069 7.694 -8.950 1.00 0.00 C ATOM 13 CG LEU A 2 4.994 6.685 -9.366 1.00 0.00 C ATOM 14 CD1 LEU A 2 3.644 7.372 -9.516 1.00 0.00 C ATOM 15 CD2 LEU A 2 5.387 5.991 -10.659 1.00 0.00 C ATOM 0 H LEU A 2 7.716 9.014 -6.755 1.00 0.00 H new ATOM 0 HA LEU A 2 4.929 8.708 -7.436 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.064 8.518 -9.663 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.044 7.212 -9.027 1.00 0.00 H new ATOM 0 HG LEU A 2 4.909 5.931 -8.583 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.894 6.639 -9.812 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.357 7.822 -8.565 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.713 8.148 -10.278 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.612 5.278 -10.939 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.501 6.732 -11.450 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.331 5.464 -10.517 1.00 0.00 H new ATOM 27 N PRO A 3 5.005 6.801 -5.802 1.00 0.00 N ATOM 28 CA PRO A 3 5.041 5.752 -4.784 1.00 0.00 C ATOM 29 C PRO A 3 5.303 4.380 -5.393 1.00 0.00 C ATOM 30 O PRO A 3 4.721 4.029 -6.418 1.00 0.00 O ATOM 31 CB PRO A 3 3.643 5.796 -4.150 1.00 0.00 C ATOM 32 CG PRO A 3 3.037 7.081 -4.612 1.00 0.00 C ATOM 33 CD PRO A 3 3.662 7.375 -5.943 1.00 0.00 C ATOM 0 HA PRO A 3 5.844 5.914 -4.065 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.042 4.943 -4.465 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.704 5.759 -3.062 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.954 6.993 -4.700 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.235 7.884 -3.902 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.108 6.914 -6.761 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.698 8.445 -6.146 1.00 0.00 H new ATOM 41 N VAL A 4 6.187 3.616 -4.760 1.00 0.00 N ATOM 42 CA VAL A 4 6.530 2.283 -5.240 1.00 0.00 C ATOM 43 C VAL A 4 5.330 1.350 -5.137 1.00 0.00 C ATOM 44 O VAL A 4 5.022 0.598 -6.059 1.00 0.00 O ATOM 45 CB VAL A 4 7.737 1.703 -4.461 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.478 1.665 -2.961 1.00 0.00 C ATOM 47 CG2 VAL A 4 8.110 0.321 -4.982 1.00 0.00 C ATOM 0 H VAL A 4 6.679 3.898 -3.912 1.00 0.00 H new ATOM 0 HA VAL A 4 6.814 2.367 -6.289 1.00 0.00 H new ATOM 0 HB VAL A 4 8.581 2.372 -4.629 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.349 1.252 -2.452 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.291 2.676 -2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.608 1.040 -2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.960 -0.063 -4.418 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.262 -0.353 -4.864 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.376 0.389 -6.037 1.00 0.00 H new ATOM 57 N CYS A 5 4.655 1.429 -4.013 1.00 0.00 N ATOM 58 CA CYS A 5 3.470 0.624 -3.767 1.00 0.00 C ATOM 59 C CYS A 5 2.226 1.413 -4.133 1.00 0.00 C ATOM 60 O CYS A 5 2.246 2.646 -4.148 1.00 0.00 O ATOM 61 CB CYS A 5 3.380 0.199 -2.303 1.00 0.00 C ATOM 62 SG CYS A 5 4.967 -0.315 -1.567 1.00 0.00 S ATOM 0 H CYS A 5 4.907 2.049 -3.243 1.00 0.00 H new ATOM 0 HA CYS A 5 3.541 -0.271 -4.384 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.975 1.027 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.671 -0.625 -2.220 1.00 0.00 H new ATOM 67 N GLY A 6 1.151 0.704 -4.413 1.00 0.00 N ATOM 68 CA GLY A 6 -0.094 1.356 -4.765 1.00 0.00 C ATOM 69 C GLY A 6 -1.236 0.375 -4.881 1.00 0.00 C ATOM 70 O GLY A 6 -2.218 0.628 -5.578 1.00 0.00 O ATOM 0 H GLY A 6 1.114 -0.315 -4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.336 2.106 -4.012 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.028 1.883 -5.711 1.00 0.00 H new ATOM 74 N GLU A 7 -1.110 -0.747 -4.193 1.00 0.00 N ATOM 75 CA GLU A 7 -2.136 -1.768 -4.214 1.00 0.00 C ATOM 76 C GLU A 7 -3.232 -1.434 -3.217 1.00 0.00 C ATOM 77 O GLU A 7 -2.974 -0.874 -2.146 1.00 0.00 O ATOM 78 CB GLU A 7 -1.554 -3.158 -3.932 1.00 0.00 C ATOM 79 CG GLU A 7 -0.898 -3.319 -2.562 1.00 0.00 C ATOM 80 CD GLU A 7 0.538 -2.821 -2.497 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.991 -2.119 -3.426 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.220 -3.135 -1.504 1.00 0.00 O ATOM 0 H GLU A 7 -0.303 -0.972 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.566 -1.790 -5.216 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.352 -3.895 -4.025 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.816 -3.389 -4.700 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.491 -2.782 -1.822 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.919 -4.373 -2.283 1.00 0.00 H new ATOM 89 N THR A 8 -4.455 -1.770 -3.575 1.00 0.00 N ATOM 90 CA THR A 8 -5.592 -1.504 -2.724 1.00 0.00 C ATOM 91 C THR A 8 -5.653 -2.480 -1.555 1.00 0.00 C ATOM 92 O THR A 8 -5.647 -3.697 -1.733 1.00 0.00 O ATOM 93 CB THR A 8 -6.899 -1.570 -3.526 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.834 -2.641 -4.478 1.00 0.00 O ATOM 95 CG2 THR A 8 -7.162 -0.257 -4.248 1.00 0.00 C ATOM 0 H THR A 8 -4.685 -2.231 -4.456 1.00 0.00 H new ATOM 0 HA THR A 8 -5.471 -0.497 -2.324 1.00 0.00 H new ATOM 0 HB THR A 8 -7.718 -1.750 -2.830 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.672 -2.679 -4.985 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.094 -0.330 -4.809 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.240 0.550 -3.519 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.341 -0.048 -4.934 1.00 0.00 H new ATOM 103 N CYS A 9 -5.729 -1.930 -0.356 1.00 0.00 N ATOM 104 CA CYS A 9 -5.807 -2.728 0.859 1.00 0.00 C ATOM 105 C CYS A 9 -7.265 -2.932 1.243 1.00 0.00 C ATOM 106 O CYS A 9 -7.622 -2.918 2.417 1.00 0.00 O ATOM 107 CB CYS A 9 -5.065 -2.032 1.993 1.00 0.00 C ATOM 108 SG CYS A 9 -4.862 -3.038 3.499 1.00 0.00 S ATOM 0 H CYS A 9 -5.739 -0.923 -0.195 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.342 -3.697 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.079 -1.734 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.600 -1.118 2.252 1.00 0.00 H new ATOM 113 N VAL A 10 -8.107 -3.104 0.240 1.00 0.00 N ATOM 114 CA VAL A 10 -9.529 -3.291 0.469 1.00 0.00 C ATOM 115 C VAL A 10 -9.780 -4.540 1.303 1.00 0.00 C ATOM 116 O VAL A 10 -10.612 -4.539 2.210 1.00 0.00 O ATOM 117 CB VAL A 10 -10.313 -3.381 -0.859 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.808 -3.506 -0.602 1.00 0.00 C ATOM 119 CG2 VAL A 10 -10.020 -2.171 -1.734 1.00 0.00 C ATOM 0 H VAL A 10 -7.831 -3.118 -0.742 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.886 -2.418 1.016 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.985 -4.277 -1.386 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.337 -3.568 -1.553 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -12.003 -4.406 -0.019 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.156 -2.634 -0.049 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.581 -2.251 -2.665 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.316 -1.262 -1.209 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.953 -2.131 -1.955 1.00 0.00 H new ATOM 129 N GLY A 11 -9.040 -5.592 0.998 1.00 0.00 N ATOM 130 CA GLY A 11 -9.177 -6.838 1.729 1.00 0.00 C ATOM 131 C GLY A 11 -8.249 -6.921 2.926 1.00 0.00 C ATOM 132 O GLY A 11 -7.934 -8.015 3.390 1.00 0.00 O ATOM 0 H GLY A 11 -8.343 -5.608 0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.208 -6.945 2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.973 -7.672 1.058 1.00 0.00 H new ATOM 136 N GLY A 12 -7.823 -5.764 3.430 1.00 0.00 N ATOM 137 CA GLY A 12 -6.940 -5.720 4.584 1.00 0.00 C ATOM 138 C GLY A 12 -5.628 -6.455 4.365 1.00 0.00 C ATOM 139 O GLY A 12 -5.183 -7.211 5.227 1.00 0.00 O ATOM 0 H GLY A 12 -8.076 -4.850 3.056 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.729 -4.680 4.832 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.453 -6.154 5.442 1.00 0.00 H new ATOM 143 N THR A 13 -5.010 -6.237 3.213 1.00 0.00 N ATOM 144 CA THR A 13 -3.752 -6.887 2.898 1.00 0.00 C ATOM 145 C THR A 13 -2.908 -6.028 1.965 1.00 0.00 C ATOM 146 O THR A 13 -3.434 -5.240 1.177 1.00 0.00 O ATOM 147 CB THR A 13 -3.984 -8.273 2.266 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.733 -8.933 2.025 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.766 -8.166 0.961 1.00 0.00 C ATOM 0 H THR A 13 -5.361 -5.616 2.484 1.00 0.00 H new ATOM 0 HA THR A 13 -3.212 -7.018 3.836 1.00 0.00 H new ATOM 0 HB THR A 13 -4.571 -8.860 2.972 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.899 -9.812 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.912 -9.161 0.542 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.736 -7.708 1.155 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.210 -7.552 0.253 1.00 0.00 H new ATOM 157 N CYS A 14 -1.602 -6.196 2.064 1.00 0.00 N ATOM 158 CA CYS A 14 -0.657 -5.457 1.239 1.00 0.00 C ATOM 159 C CYS A 14 0.146 -6.412 0.370 1.00 0.00 C ATOM 160 O CYS A 14 0.460 -7.526 0.785 1.00 0.00 O ATOM 161 CB CYS A 14 0.275 -4.613 2.107 1.00 0.00 C ATOM 162 SG CYS A 14 -0.566 -3.226 2.929 1.00 0.00 S ATOM 0 H CYS A 14 -1.165 -6.847 2.716 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.220 -4.786 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.732 -5.251 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.083 -4.223 1.488 1.00 0.00 H new ATOM 167 N ASN A 15 0.456 -5.971 -0.838 1.00 0.00 N ATOM 168 CA ASN A 15 1.209 -6.784 -1.781 1.00 0.00 C ATOM 169 C ASN A 15 2.700 -6.482 -1.707 1.00 0.00 C ATOM 170 O ASN A 15 3.524 -7.393 -1.648 1.00 0.00 O ATOM 171 CB ASN A 15 0.703 -6.532 -3.205 1.00 0.00 C ATOM 172 CG ASN A 15 1.518 -7.260 -4.258 1.00 0.00 C ATOM 173 OD1 ASN A 15 1.513 -8.486 -4.330 1.00 0.00 O ATOM 174 ND2 ASN A 15 2.231 -6.503 -5.081 1.00 0.00 N ATOM 0 H ASN A 15 0.197 -5.050 -1.191 1.00 0.00 H new ATOM 0 HA ASN A 15 1.060 -7.831 -1.517 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.338 -6.847 -3.276 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.727 -5.462 -3.410 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.802 -6.936 -5.807 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.208 -5.487 -4.988 1.00 0.00 H new ATOM 181 N THR A 16 3.042 -5.202 -1.737 1.00 0.00 N ATOM 182 CA THR A 16 4.433 -4.790 -1.702 1.00 0.00 C ATOM 183 C THR A 16 5.001 -4.792 -0.278 1.00 0.00 C ATOM 184 O THR A 16 4.586 -4.000 0.584 1.00 0.00 O ATOM 185 CB THR A 16 4.600 -3.400 -2.331 1.00 0.00 C ATOM 186 OG1 THR A 16 3.691 -3.256 -3.433 1.00 0.00 O ATOM 187 CG2 THR A 16 6.027 -3.203 -2.824 1.00 0.00 C ATOM 0 H THR A 16 2.374 -4.433 -1.785 1.00 0.00 H new ATOM 0 HA THR A 16 4.996 -5.519 -2.284 1.00 0.00 H new ATOM 0 HB THR A 16 4.383 -2.648 -1.573 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.798 -2.367 -3.832 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.125 -2.212 -3.267 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.718 -3.296 -1.986 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.261 -3.960 -3.573 1.00 0.00 H new ATOM 195 N PRO A 17 5.979 -5.677 -0.020 1.00 0.00 N ATOM 196 CA PRO A 17 6.619 -5.786 1.288 1.00 0.00 C ATOM 197 C PRO A 17 7.227 -4.469 1.735 1.00 0.00 C ATOM 198 O PRO A 17 7.829 -3.739 0.943 1.00 0.00 O ATOM 199 CB PRO A 17 7.710 -6.849 1.085 1.00 0.00 C ATOM 200 CG PRO A 17 7.878 -6.965 -0.391 1.00 0.00 C ATOM 201 CD PRO A 17 6.541 -6.632 -0.986 1.00 0.00 C ATOM 0 HA PRO A 17 5.905 -6.052 2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.643 -6.552 1.565 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.416 -7.803 1.523 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.647 -6.281 -0.751 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.190 -7.971 -0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.639 -6.192 -1.978 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.914 -7.517 -1.090 1.00 0.00 H new ATOM 209 N GLY A 18 7.043 -4.156 3.005 1.00 0.00 N ATOM 210 CA GLY A 18 7.552 -2.919 3.535 1.00 0.00 C ATOM 211 C GLY A 18 6.491 -1.845 3.559 1.00 0.00 C ATOM 212 O GLY A 18 6.576 -0.896 4.338 1.00 0.00 O ATOM 0 H GLY A 18 6.548 -4.741 3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.927 -3.083 4.545 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.396 -2.584 2.932 1.00 0.00 H new ATOM 216 N CYS A 19 5.476 -1.985 2.712 1.00 0.00 N ATOM 217 CA CYS A 19 4.406 -1.003 2.678 1.00 0.00 C ATOM 218 C CYS A 19 3.285 -1.388 3.632 1.00 0.00 C ATOM 219 O CYS A 19 2.831 -2.533 3.650 1.00 0.00 O ATOM 220 CB CYS A 19 3.893 -0.798 1.253 1.00 0.00 C ATOM 221 SG CYS A 19 4.889 0.414 0.319 1.00 0.00 S ATOM 0 H CYS A 19 5.375 -2.756 2.052 1.00 0.00 H new ATOM 0 HA CYS A 19 4.809 -0.049 3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.901 -1.752 0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.857 -0.462 1.288 1.00 0.00 H new ATOM 226 N THR A 20 2.857 -0.423 4.431 1.00 0.00 N ATOM 227 CA THR A 20 1.800 -0.635 5.401 1.00 0.00 C ATOM 228 C THR A 20 0.441 -0.342 4.791 1.00 0.00 C ATOM 229 O THR A 20 0.330 0.376 3.794 1.00 0.00 O ATOM 230 CB THR A 20 2.004 0.229 6.666 1.00 0.00 C ATOM 231 OG1 THR A 20 0.945 0.000 7.606 1.00 0.00 O ATOM 232 CG2 THR A 20 2.071 1.710 6.319 1.00 0.00 C ATOM 0 H THR A 20 3.233 0.525 4.424 1.00 0.00 H new ATOM 0 HA THR A 20 1.840 -1.684 5.695 1.00 0.00 H new ATOM 0 HB THR A 20 2.953 -0.063 7.115 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.089 0.553 8.402 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.215 2.291 7.230 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.905 1.887 5.640 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.141 2.013 5.838 1.00 0.00 H new ATOM 240 N CYS A 21 -0.585 -0.905 5.393 1.00 0.00 N ATOM 241 CA CYS A 21 -1.942 -0.717 4.922 1.00 0.00 C ATOM 242 C CYS A 21 -2.500 0.627 5.371 1.00 0.00 C ATOM 243 O CYS A 21 -2.461 0.972 6.552 1.00 0.00 O ATOM 244 CB CYS A 21 -2.839 -1.851 5.427 1.00 0.00 C ATOM 245 SG CYS A 21 -4.598 -1.672 4.977 1.00 0.00 S ATOM 0 H CYS A 21 -0.504 -1.502 6.216 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.924 -0.731 3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.469 -2.796 5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.757 -1.907 6.512 1.00 0.00 H new ATOM 250 N SER A 22 -3.036 1.370 4.421 1.00 0.00 N ATOM 251 CA SER A 22 -3.636 2.662 4.684 1.00 0.00 C ATOM 252 C SER A 22 -4.954 2.706 3.930 1.00 0.00 C ATOM 253 O SER A 22 -5.095 3.420 2.939 1.00 0.00 O ATOM 254 CB SER A 22 -2.698 3.789 4.244 1.00 0.00 C ATOM 255 OG SER A 22 -1.435 3.658 4.877 1.00 0.00 O ATOM 0 H SER A 22 -3.067 1.092 3.440 1.00 0.00 H new ATOM 0 HA SER A 22 -3.812 2.802 5.751 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.573 3.765 3.161 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.138 4.755 4.493 1.00 0.00 H new ATOM 0 HG SER A 22 -0.965 4.518 4.851 1.00 0.00 H new ATOM 261 N TRP A 23 -5.877 1.858 4.394 1.00 0.00 N ATOM 262 CA TRP A 23 -7.203 1.670 3.799 1.00 0.00 C ATOM 263 C TRP A 23 -7.721 2.917 3.083 1.00 0.00 C ATOM 264 O TRP A 23 -7.717 4.018 3.637 1.00 0.00 O ATOM 265 CB TRP A 23 -8.202 1.247 4.876 1.00 0.00 C ATOM 266 CG TRP A 23 -9.322 0.403 4.346 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.266 -0.925 4.033 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.657 0.828 4.049 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.484 -1.354 3.571 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.357 -0.297 3.569 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.332 2.048 4.146 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.694 -0.236 3.188 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.659 2.107 3.766 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.328 0.971 3.294 1.00 0.00 C ATOM 0 H TRP A 23 -5.719 1.270 5.212 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.100 0.888 3.047 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.675 0.693 5.653 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.618 2.138 5.346 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.389 -1.548 4.135 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.705 -2.305 3.277 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.825 2.929 4.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.212 -1.110 2.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.189 3.045 3.834 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.366 1.050 3.008 1.00 0.00 H new ATOM 285 N PRO A 24 -8.161 2.751 1.826 1.00 0.00 N ATOM 286 CA PRO A 24 -8.181 1.463 1.145 1.00 0.00 C ATOM 287 C PRO A 24 -6.957 1.197 0.256 1.00 0.00 C ATOM 288 O PRO A 24 -7.076 0.516 -0.761 1.00 0.00 O ATOM 289 CB PRO A 24 -9.433 1.599 0.284 1.00 0.00 C ATOM 290 CG PRO A 24 -9.501 3.054 -0.074 1.00 0.00 C ATOM 291 CD PRO A 24 -8.700 3.811 0.965 1.00 0.00 C ATOM 0 HA PRO A 24 -8.171 0.630 1.848 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.368 0.976 -0.608 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.323 1.285 0.829 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.095 3.224 -1.071 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.535 3.398 -0.088 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.904 4.399 0.507 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.326 4.504 1.527 1.00 0.00 H new ATOM 299 N VAL A 25 -5.786 1.722 0.621 1.00 0.00 N ATOM 300 CA VAL A 25 -4.577 1.514 -0.192 1.00 0.00 C ATOM 301 C VAL A 25 -3.311 1.371 0.658 1.00 0.00 C ATOM 302 O VAL A 25 -3.132 2.060 1.652 1.00 0.00 O ATOM 303 CB VAL A 25 -4.354 2.666 -1.203 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.355 2.598 -2.346 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.428 4.020 -0.511 1.00 0.00 C ATOM 0 H VAL A 25 -5.645 2.286 1.459 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.753 0.581 -0.728 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.354 2.547 -1.621 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.173 3.420 -3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.244 1.649 -2.871 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.367 2.676 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.268 4.812 -1.243 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.410 4.142 -0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.659 4.077 0.259 1.00 0.00 H new ATOM 315 N CYS A 26 -2.426 0.477 0.247 1.00 0.00 N ATOM 316 CA CYS A 26 -1.166 0.276 0.952 1.00 0.00 C ATOM 317 C CYS A 26 -0.142 1.313 0.502 1.00 0.00 C ATOM 318 O CYS A 26 -0.100 1.678 -0.674 1.00 0.00 O ATOM 319 CB CYS A 26 -0.643 -1.140 0.723 1.00 0.00 C ATOM 320 SG CYS A 26 -1.704 -2.429 1.449 1.00 0.00 S ATOM 0 H CYS A 26 -2.555 -0.121 -0.569 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.338 0.402 2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.551 -1.317 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.358 -1.223 1.147 1.00 0.00 H new ATOM 325 N THR A 27 0.679 1.792 1.427 1.00 0.00 N ATOM 326 CA THR A 27 1.684 2.789 1.093 1.00 0.00 C ATOM 327 C THR A 27 2.907 2.657 2.001 1.00 0.00 C ATOM 328 O THR A 27 2.898 1.902 2.975 1.00 0.00 O ATOM 329 CB THR A 27 1.113 4.222 1.176 1.00 0.00 C ATOM 330 OG1 THR A 27 2.051 5.161 0.633 1.00 0.00 O ATOM 331 CG2 THR A 27 0.785 4.604 2.614 1.00 0.00 C ATOM 0 H THR A 27 0.669 1.508 2.407 1.00 0.00 H new ATOM 0 HA THR A 27 1.990 2.606 0.063 1.00 0.00 H new ATOM 0 HB THR A 27 0.192 4.247 0.593 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.678 6.066 0.689 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.385 5.618 2.639 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.044 3.912 3.014 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.691 4.556 3.219 1.00 0.00 H new ATOM 339 N ARG A 28 3.956 3.395 1.675 1.00 0.00 N ATOM 340 CA ARG A 28 5.180 3.363 2.451 1.00 0.00 C ATOM 341 C ARG A 28 5.183 4.500 3.458 1.00 0.00 C ATOM 342 O ARG A 28 5.162 5.671 3.084 1.00 0.00 O ATOM 343 CB ARG A 28 6.399 3.467 1.525 1.00 0.00 C ATOM 344 CG ARG A 28 7.729 3.228 2.227 1.00 0.00 C ATOM 345 CD ARG A 28 7.796 1.834 2.838 1.00 0.00 C ATOM 346 NE ARG A 28 7.631 0.774 1.837 1.00 0.00 N ATOM 347 CZ ARG A 28 8.574 0.397 0.969 1.00 0.00 C ATOM 348 NH1 ARG A 28 9.779 0.959 1.002 1.00 0.00 N ATOM 349 NH2 ARG A 28 8.312 -0.554 0.077 1.00 0.00 N ATOM 0 H ARG A 28 3.982 4.026 0.874 1.00 0.00 H new ATOM 0 HA ARG A 28 5.234 2.416 2.988 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.291 2.744 0.716 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.413 4.457 1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.545 3.354 1.515 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.869 3.976 3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.754 1.707 3.342 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.021 1.736 3.598 1.00 0.00 H new ATOM 0 HE ARG A 28 6.733 0.291 1.801 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.986 1.681 1.692 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.496 0.668 0.337 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.392 -0.994 0.056 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.031 -0.843 -0.586 1.00 0.00 H new ATOM 363 N ASN A 29 5.205 4.150 4.732 1.00 0.00 N ATOM 364 CA ASN A 29 5.210 5.149 5.790 1.00 0.00 C ATOM 365 C ASN A 29 6.574 5.820 5.891 1.00 0.00 C ATOM 366 O ASN A 29 7.605 5.155 5.762 1.00 0.00 O ATOM 367 CB ASN A 29 4.838 4.513 7.132 1.00 0.00 C ATOM 368 CG ASN A 29 4.936 5.493 8.287 1.00 0.00 C ATOM 369 OD1 ASN A 29 4.284 6.531 8.293 1.00 0.00 O ATOM 370 ND2 ASN A 29 5.758 5.167 9.275 1.00 0.00 N ATOM 0 H ASN A 29 5.220 3.184 5.060 1.00 0.00 H new ATOM 0 HA ASN A 29 4.467 5.907 5.543 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.822 4.123 7.076 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.495 3.665 7.323 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.864 5.789 10.076 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.284 4.294 9.234 1.00 0.00 H new TER 377 ASN A 29