USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot -48:sc= 0.586 USER MOD Set 1.2: A 22 SER OG : rot 68:sc= 1.43 USER MOD Set 1.3: A 27 LYS NZ :NH3+ -160:sc= 1.94 (180deg=-0.367) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.364 (180deg=-0.364) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.095 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -94:sc= -1.03! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.699 6.602 5.157 1.00 0.00 N ATOM 2 CA GLY A 1 3.100 7.714 4.440 1.00 0.00 C ATOM 3 C GLY A 1 3.579 7.847 3.000 1.00 0.00 C ATOM 4 O GLY A 1 3.230 8.810 2.320 1.00 0.00 O ATOM 0 H2 GLY A 1 3.327 6.574 6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.017 7.595 4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.320 8.639 4.973 1.00 0.00 H new ATOM 8 N LEU A 2 4.364 6.887 2.526 1.00 0.00 N ATOM 9 CA LEU A 2 4.872 6.924 1.158 1.00 0.00 C ATOM 10 C LEU A 2 4.420 5.691 0.381 1.00 0.00 C ATOM 11 O LEU A 2 4.637 4.564 0.817 1.00 0.00 O ATOM 12 CB LEU A 2 6.401 7.003 1.159 1.00 0.00 C ATOM 13 CG LEU A 2 6.994 8.238 1.843 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.511 8.147 1.879 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.556 9.508 1.129 1.00 0.00 C ATOM 0 H LEU A 2 4.663 6.075 3.066 1.00 0.00 H new ATOM 0 HA LEU A 2 4.469 7.812 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.794 6.113 1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.750 6.978 0.127 1.00 0.00 H new ATOM 0 HG LEU A 2 6.623 8.274 2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.917 9.032 2.368 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.809 7.257 2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.896 8.086 0.861 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.988 10.374 1.630 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.897 9.480 0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.469 9.581 1.150 1.00 0.00 H new ATOM 27 N PRO A 3 3.783 5.885 -0.783 1.00 0.00 N ATOM 28 CA PRO A 3 3.289 4.784 -1.627 1.00 0.00 C ATOM 29 C PRO A 3 4.409 4.007 -2.329 1.00 0.00 C ATOM 30 O PRO A 3 4.363 3.785 -3.538 1.00 0.00 O ATOM 31 CB PRO A 3 2.414 5.500 -2.655 1.00 0.00 C ATOM 32 CG PRO A 3 2.983 6.873 -2.747 1.00 0.00 C ATOM 33 CD PRO A 3 3.485 7.206 -1.370 1.00 0.00 C ATOM 0 HA PRO A 3 2.766 4.032 -1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.443 4.994 -3.620 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.371 5.524 -2.339 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.791 6.912 -3.477 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.227 7.588 -3.070 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.373 7.838 -1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.736 7.744 -0.789 1.00 0.00 H new ATOM 41 N VAL A 4 5.408 3.598 -1.566 1.00 0.00 N ATOM 42 CA VAL A 4 6.541 2.855 -2.109 1.00 0.00 C ATOM 43 C VAL A 4 6.467 1.374 -1.760 1.00 0.00 C ATOM 44 O VAL A 4 7.476 0.732 -1.462 1.00 0.00 O ATOM 45 CB VAL A 4 7.881 3.420 -1.609 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.176 4.765 -2.258 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.888 3.546 -0.090 1.00 0.00 C ATOM 0 H VAL A 4 5.461 3.768 -0.562 1.00 0.00 H new ATOM 0 HA VAL A 4 6.487 2.967 -3.192 1.00 0.00 H new ATOM 0 HB VAL A 4 8.667 2.721 -1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.129 5.146 -1.889 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.228 4.643 -3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.383 5.470 -2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.847 3.948 0.237 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.088 4.216 0.223 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.734 2.564 0.357 1.00 0.00 H new ATOM 57 N CYS A 5 5.269 0.837 -1.802 1.00 0.00 N ATOM 58 CA CYS A 5 5.053 -0.570 -1.496 1.00 0.00 C ATOM 59 C CYS A 5 5.006 -1.395 -2.777 1.00 0.00 C ATOM 60 O CYS A 5 5.458 -2.536 -2.808 1.00 0.00 O ATOM 61 CB CYS A 5 3.762 -0.747 -0.701 1.00 0.00 C ATOM 62 SG CYS A 5 3.625 0.391 0.714 1.00 0.00 S ATOM 0 H CYS A 5 4.422 1.351 -2.046 1.00 0.00 H new ATOM 0 HA CYS A 5 5.887 -0.924 -0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.911 -0.594 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.704 -1.774 -0.339 1.00 0.00 H new ATOM 67 N GLY A 6 4.461 -0.802 -3.831 1.00 0.00 N ATOM 68 CA GLY A 6 4.362 -1.490 -5.105 1.00 0.00 C ATOM 69 C GLY A 6 3.196 -2.460 -5.145 1.00 0.00 C ATOM 70 O GLY A 6 3.212 -3.432 -5.895 1.00 0.00 O ATOM 0 H GLY A 6 4.084 0.146 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.250 -0.757 -5.904 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.289 -2.031 -5.297 1.00 0.00 H new ATOM 74 N GLU A 7 2.176 -2.175 -4.347 1.00 0.00 N ATOM 75 CA GLU A 7 0.980 -3.006 -4.294 1.00 0.00 C ATOM 76 C GLU A 7 -0.259 -2.139 -4.391 1.00 0.00 C ATOM 77 O GLU A 7 -0.241 -0.962 -4.018 1.00 0.00 O ATOM 78 CB GLU A 7 0.893 -3.801 -2.991 1.00 0.00 C ATOM 79 CG GLU A 7 1.992 -4.827 -2.782 1.00 0.00 C ATOM 80 CD GLU A 7 1.813 -5.574 -1.474 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.774 -4.914 -0.416 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.694 -6.814 -1.494 1.00 0.00 O ATOM 0 H GLU A 7 2.153 -1.369 -3.723 1.00 0.00 H new ATOM 0 HA GLU A 7 1.040 -3.700 -5.132 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.909 -3.101 -2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.069 -4.312 -2.960 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.992 -5.536 -3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.962 -4.329 -2.788 1.00 0.00 H new ATOM 89 N THR A 8 -1.338 -2.736 -4.853 1.00 0.00 N ATOM 90 CA THR A 8 -2.602 -2.044 -4.956 1.00 0.00 C ATOM 91 C THR A 8 -3.548 -2.575 -3.893 1.00 0.00 C ATOM 92 O THR A 8 -3.554 -3.768 -3.602 1.00 0.00 O ATOM 93 CB THR A 8 -3.243 -2.192 -6.346 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.269 -3.572 -6.738 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.487 -1.377 -7.385 1.00 0.00 C ATOM 0 H THR A 8 -1.362 -3.707 -5.165 1.00 0.00 H new ATOM 0 HA THR A 8 -2.413 -0.981 -4.804 1.00 0.00 H new ATOM 0 HB THR A 8 -4.264 -1.816 -6.287 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.681 -3.653 -7.624 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.961 -1.499 -8.359 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.503 -0.324 -7.103 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.455 -1.723 -7.438 1.00 0.00 H new ATOM 103 N CYS A 9 -4.335 -1.700 -3.303 1.00 0.00 N ATOM 104 CA CYS A 9 -5.253 -2.127 -2.260 1.00 0.00 C ATOM 105 C CYS A 9 -6.696 -1.938 -2.683 1.00 0.00 C ATOM 106 O CYS A 9 -7.548 -1.578 -1.877 1.00 0.00 O ATOM 107 CB CYS A 9 -4.992 -1.376 -0.954 1.00 0.00 C ATOM 108 SG CYS A 9 -5.651 -2.211 0.527 1.00 0.00 S ATOM 0 H CYS A 9 -4.361 -0.704 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.078 -3.190 -2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.917 -1.240 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.433 -0.382 -1.024 1.00 0.00 H new ATOM 113 N THR A 10 -6.989 -2.213 -3.942 1.00 0.00 N ATOM 114 CA THR A 10 -8.354 -2.099 -4.414 1.00 0.00 C ATOM 115 C THR A 10 -9.159 -3.255 -3.833 1.00 0.00 C ATOM 116 O THR A 10 -10.335 -3.117 -3.511 1.00 0.00 O ATOM 117 CB THR A 10 -8.448 -2.070 -5.957 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.809 -1.879 -6.363 1.00 0.00 O ATOM 119 CG2 THR A 10 -7.899 -3.346 -6.582 1.00 0.00 C ATOM 0 H THR A 10 -6.312 -2.512 -4.644 1.00 0.00 H new ATOM 0 HA THR A 10 -8.764 -1.148 -4.076 1.00 0.00 H new ATOM 0 HB THR A 10 -7.839 -1.237 -6.308 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.859 -1.860 -7.342 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.984 -3.285 -7.667 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.851 -3.465 -6.306 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.469 -4.202 -6.221 1.00 0.00 H new ATOM 127 N LEU A 11 -8.483 -4.390 -3.679 1.00 0.00 N ATOM 128 CA LEU A 11 -9.079 -5.582 -3.101 1.00 0.00 C ATOM 129 C LEU A 11 -9.037 -5.510 -1.577 1.00 0.00 C ATOM 130 O LEU A 11 -9.724 -6.263 -0.892 1.00 0.00 O ATOM 131 CB LEU A 11 -8.343 -6.835 -3.588 1.00 0.00 C ATOM 132 CG LEU A 11 -8.360 -7.053 -5.102 1.00 0.00 C ATOM 133 CD1 LEU A 11 -7.542 -8.280 -5.472 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.790 -7.196 -5.606 1.00 0.00 C ATOM 0 H LEU A 11 -7.507 -4.505 -3.953 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.119 -5.639 -3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.306 -6.780 -3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.785 -7.707 -3.106 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.912 -6.181 -5.579 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.565 -8.420 -6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.511 -8.142 -5.146 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.963 -9.159 -4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.782 -7.350 -6.685 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.263 -8.050 -5.121 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.350 -6.290 -5.373 1.00 0.00 H new ATOM 146 N GLY A 12 -8.206 -4.604 -1.056 1.00 0.00 N ATOM 147 CA GLY A 12 -8.070 -4.459 0.381 1.00 0.00 C ATOM 148 C GLY A 12 -7.039 -5.417 0.946 1.00 0.00 C ATOM 149 O GLY A 12 -7.219 -5.971 2.029 1.00 0.00 O ATOM 0 H GLY A 12 -7.627 -3.970 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.783 -3.434 0.618 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.034 -4.639 0.858 1.00 0.00 H new ATOM 153 N THR A 13 -5.957 -5.613 0.201 1.00 0.00 N ATOM 154 CA THR A 13 -4.889 -6.513 0.610 1.00 0.00 C ATOM 155 C THR A 13 -3.521 -5.974 0.199 1.00 0.00 C ATOM 156 O THR A 13 -3.340 -5.533 -0.935 1.00 0.00 O ATOM 157 CB THR A 13 -5.073 -7.912 -0.016 1.00 0.00 C ATOM 158 OG1 THR A 13 -5.339 -7.784 -1.419 1.00 0.00 O ATOM 159 CG2 THR A 13 -6.204 -8.680 0.655 1.00 0.00 C ATOM 0 H THR A 13 -5.797 -5.156 -0.697 1.00 0.00 H new ATOM 0 HA THR A 13 -4.938 -6.587 1.696 1.00 0.00 H new ATOM 0 HB THR A 13 -4.150 -8.472 0.135 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.453 -8.674 -1.813 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.305 -9.660 0.189 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.981 -8.803 1.715 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.136 -8.127 0.542 1.00 0.00 H new ATOM 167 N CYS A 14 -2.567 -6.045 1.120 1.00 0.00 N ATOM 168 CA CYS A 14 -1.198 -5.605 0.891 1.00 0.00 C ATOM 169 C CYS A 14 -0.291 -6.373 1.838 1.00 0.00 C ATOM 170 O CYS A 14 -0.578 -6.476 3.032 1.00 0.00 O ATOM 171 CB CYS A 14 -1.039 -4.095 1.121 1.00 0.00 C ATOM 172 SG CYS A 14 -1.748 -3.044 -0.192 1.00 0.00 S ATOM 0 H CYS A 14 -2.725 -6.414 2.058 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.930 -5.801 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.509 -3.834 2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.022 -3.866 1.217 1.00 0.00 H new ATOM 177 N TYR A 15 0.772 -6.940 1.303 1.00 0.00 N ATOM 178 CA TYR A 15 1.696 -7.732 2.102 1.00 0.00 C ATOM 179 C TYR A 15 3.007 -6.994 2.350 1.00 0.00 C ATOM 180 O TYR A 15 3.973 -7.583 2.840 1.00 0.00 O ATOM 181 CB TYR A 15 1.986 -9.068 1.412 1.00 0.00 C ATOM 182 CG TYR A 15 0.806 -10.020 1.368 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.360 -9.697 0.681 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.867 -11.252 2.008 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.429 -10.571 0.638 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.198 -12.132 1.967 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.343 -11.787 1.281 1.00 0.00 C ATOM 188 OH TYR A 15 -2.404 -12.661 1.240 1.00 0.00 O ATOM 0 H TYR A 15 1.021 -6.869 0.316 1.00 0.00 H new ATOM 0 HA TYR A 15 1.219 -7.911 3.065 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.317 -8.872 0.392 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.813 -9.557 1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.431 -8.747 0.173 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.762 -11.527 2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.328 -10.303 0.103 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.134 -13.086 2.470 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.179 -13.472 1.742 1.00 0.00 H new ATOM 198 N THR A 16 3.055 -5.715 2.015 1.00 0.00 N ATOM 199 CA THR A 16 4.264 -4.946 2.216 1.00 0.00 C ATOM 200 C THR A 16 4.423 -4.495 3.665 1.00 0.00 C ATOM 201 O THR A 16 3.454 -4.387 4.420 1.00 0.00 O ATOM 202 CB THR A 16 4.341 -3.750 1.274 1.00 0.00 C ATOM 203 OG1 THR A 16 3.027 -3.244 1.013 1.00 0.00 O ATOM 204 CG2 THR A 16 5.018 -4.137 -0.031 1.00 0.00 C ATOM 0 H THR A 16 2.278 -5.195 1.607 1.00 0.00 H new ATOM 0 HA THR A 16 5.093 -5.614 1.981 1.00 0.00 H new ATOM 0 HB THR A 16 4.934 -2.972 1.754 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.678 -3.649 0.192 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.063 -3.269 -0.689 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.029 -4.489 0.174 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.448 -4.930 -0.515 1.00 0.00 H new ATOM 212 N GLN A 17 5.667 -4.255 4.042 1.00 0.00 N ATOM 213 CA GLN A 17 6.014 -3.842 5.398 1.00 0.00 C ATOM 214 C GLN A 17 5.619 -2.396 5.689 1.00 0.00 C ATOM 215 O GLN A 17 5.942 -1.490 4.923 1.00 0.00 O ATOM 216 CB GLN A 17 7.517 -4.020 5.629 1.00 0.00 C ATOM 217 CG GLN A 17 8.373 -3.524 4.473 1.00 0.00 C ATOM 218 CD GLN A 17 9.833 -3.376 4.848 1.00 0.00 C ATOM 219 OE1 GLN A 17 10.198 -2.490 5.613 1.00 0.00 O ATOM 220 NE2 GLN A 17 10.674 -4.249 4.318 1.00 0.00 N ATOM 0 H GLN A 17 6.469 -4.340 3.418 1.00 0.00 H new ATOM 0 HA GLN A 17 5.450 -4.478 6.081 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.802 -3.488 6.536 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.728 -5.076 5.799 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.285 -4.218 3.637 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.991 -2.563 4.130 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.328 -4.971 3.686 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.668 -4.200 4.542 1.00 0.00 H new ATOM 229 N GLY A 18 4.940 -2.202 6.822 1.00 0.00 N ATOM 230 CA GLY A 18 4.513 -0.876 7.259 1.00 0.00 C ATOM 231 C GLY A 18 3.685 -0.132 6.229 1.00 0.00 C ATOM 232 O GLY A 18 3.674 1.099 6.203 1.00 0.00 O ATOM 0 H GLY A 18 4.674 -2.955 7.456 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.932 -0.975 8.176 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.394 -0.282 7.502 1.00 0.00 H new ATOM 236 N CYS A 19 2.995 -0.877 5.387 1.00 0.00 N ATOM 237 CA CYS A 19 2.166 -0.294 4.352 1.00 0.00 C ATOM 238 C CYS A 19 0.705 -0.276 4.781 1.00 0.00 C ATOM 239 O CYS A 19 0.191 -1.257 5.316 1.00 0.00 O ATOM 240 CB CYS A 19 2.368 -1.073 3.057 1.00 0.00 C ATOM 241 SG CYS A 19 4.010 -0.785 2.318 1.00 0.00 S ATOM 0 H CYS A 19 2.993 -1.897 5.401 1.00 0.00 H new ATOM 0 HA CYS A 19 2.459 0.742 4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.244 -2.138 3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.596 -0.789 2.342 1.00 0.00 H new ATOM 246 N THR A 20 0.046 0.850 4.560 1.00 0.00 N ATOM 247 CA THR A 20 -1.348 1.001 4.939 1.00 0.00 C ATOM 248 C THR A 20 -2.233 1.094 3.709 1.00 0.00 C ATOM 249 O THR A 20 -1.870 1.745 2.723 1.00 0.00 O ATOM 250 CB THR A 20 -1.565 2.246 5.823 1.00 0.00 C ATOM 251 OG1 THR A 20 -0.934 3.394 5.232 1.00 0.00 O ATOM 252 CG2 THR A 20 -1.009 2.022 7.222 1.00 0.00 C ATOM 0 H THR A 20 0.456 1.674 4.119 1.00 0.00 H new ATOM 0 HA THR A 20 -1.621 0.117 5.515 1.00 0.00 H new ATOM 0 HB THR A 20 -2.638 2.423 5.897 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.020 3.163 4.964 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.174 2.914 7.826 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.514 1.173 7.683 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.060 1.818 7.160 1.00 0.00 H new ATOM 260 N CYS A 21 -3.386 0.442 3.773 1.00 0.00 N ATOM 261 CA CYS A 21 -4.327 0.442 2.665 1.00 0.00 C ATOM 262 C CYS A 21 -4.780 1.860 2.347 1.00 0.00 C ATOM 263 O CYS A 21 -5.377 2.542 3.178 1.00 0.00 O ATOM 264 CB CYS A 21 -5.537 -0.439 2.982 1.00 0.00 C ATOM 265 SG CYS A 21 -6.619 -0.748 1.551 1.00 0.00 S ATOM 0 H CYS A 21 -3.691 -0.095 4.585 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.820 0.033 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.186 -1.394 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.121 0.033 3.772 1.00 0.00 H new ATOM 270 N SER A 22 -4.472 2.290 1.142 1.00 0.00 N ATOM 271 CA SER A 22 -4.820 3.613 0.668 1.00 0.00 C ATOM 272 C SER A 22 -5.323 3.496 -0.760 1.00 0.00 C ATOM 273 O SER A 22 -4.585 3.796 -1.698 1.00 0.00 O ATOM 274 CB SER A 22 -3.595 4.524 0.733 1.00 0.00 C ATOM 275 OG SER A 22 -2.899 4.338 1.958 1.00 0.00 O ATOM 0 H SER A 22 -3.968 1.726 0.457 1.00 0.00 H new ATOM 0 HA SER A 22 -5.600 4.046 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.931 4.311 -0.105 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.904 5.565 0.638 1.00 0.00 H new ATOM 0 HG SER A 22 -2.494 3.446 1.972 1.00 0.00 H new ATOM 281 N TRP A 23 -6.558 3.005 -0.904 1.00 0.00 N ATOM 282 CA TRP A 23 -7.181 2.778 -2.210 1.00 0.00 C ATOM 283 C TRP A 23 -6.788 3.842 -3.233 1.00 0.00 C ATOM 284 O TRP A 23 -6.879 5.042 -2.972 1.00 0.00 O ATOM 285 CB TRP A 23 -8.706 2.734 -2.075 1.00 0.00 C ATOM 286 CG TRP A 23 -9.399 2.275 -3.324 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.400 1.013 -3.846 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.176 3.078 -4.221 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.136 0.981 -5.006 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.624 2.236 -5.256 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.539 4.428 -4.246 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.415 2.699 -6.303 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.324 4.887 -5.287 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.756 4.024 -6.302 1.00 0.00 C ATOM 0 H TRP A 23 -7.154 2.753 -0.116 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.815 1.817 -2.572 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.972 2.068 -1.254 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.069 3.727 -1.810 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.895 0.163 -3.410 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.293 0.157 -5.586 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.212 5.100 -3.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.748 2.036 -7.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.609 5.928 -5.318 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.371 4.412 -7.100 1.00 0.00 H new ATOM 305 N PRO A 24 -6.324 3.400 -4.410 1.00 0.00 N ATOM 306 CA PRO A 24 -6.207 1.989 -4.743 1.00 0.00 C ATOM 307 C PRO A 24 -4.802 1.407 -4.536 1.00 0.00 C ATOM 308 O PRO A 24 -4.428 0.448 -5.207 1.00 0.00 O ATOM 309 CB PRO A 24 -6.562 1.996 -6.231 1.00 0.00 C ATOM 310 CG PRO A 24 -6.172 3.359 -6.736 1.00 0.00 C ATOM 311 CD PRO A 24 -5.898 4.235 -5.532 1.00 0.00 C ATOM 0 HA PRO A 24 -6.837 1.367 -4.107 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.025 1.212 -6.765 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.626 1.813 -6.381 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.288 3.293 -7.370 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.970 3.784 -7.345 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.844 4.501 -5.459 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.460 5.168 -5.576 1.00 0.00 H new ATOM 319 N ILE A 25 -4.027 1.964 -3.610 1.00 0.00 N ATOM 320 CA ILE A 25 -2.671 1.467 -3.352 1.00 0.00 C ATOM 321 C ILE A 25 -2.420 1.299 -1.857 1.00 0.00 C ATOM 322 O ILE A 25 -3.352 1.224 -1.064 1.00 0.00 O ATOM 323 CB ILE A 25 -1.597 2.422 -3.937 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.581 3.757 -3.170 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.833 2.650 -5.425 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.759 4.840 -3.835 1.00 0.00 C ATOM 0 H ILE A 25 -4.308 2.753 -3.028 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.593 0.497 -3.843 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.620 1.953 -3.819 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.606 4.111 -3.056 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.191 3.583 -2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.069 3.322 -5.816 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.782 1.697 -5.952 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.817 3.094 -5.573 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.798 5.748 -3.233 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.276 4.508 -3.924 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.161 5.045 -4.827 1.00 0.00 H new ATOM 338 N CYS A 26 -1.154 1.269 -1.487 1.00 0.00 N ATOM 339 CA CYS A 26 -0.748 1.146 -0.098 1.00 0.00 C ATOM 340 C CYS A 26 0.481 2.005 0.138 1.00 0.00 C ATOM 341 O CYS A 26 1.351 2.105 -0.730 1.00 0.00 O ATOM 342 CB CYS A 26 -0.481 -0.313 0.282 1.00 0.00 C ATOM 343 SG CYS A 26 -1.992 -1.241 0.706 1.00 0.00 S ATOM 0 H CYS A 26 -0.375 1.329 -2.143 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.561 1.495 0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.021 -0.811 -0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.203 -0.340 1.130 1.00 0.00 H new ATOM 348 N LYS A 27 0.530 2.660 1.287 1.00 0.00 N ATOM 349 CA LYS A 27 1.640 3.547 1.602 1.00 0.00 C ATOM 350 C LYS A 27 2.358 3.136 2.882 1.00 0.00 C ATOM 351 O LYS A 27 1.736 2.890 3.918 1.00 0.00 O ATOM 352 CB LYS A 27 1.138 4.993 1.717 1.00 0.00 C ATOM 353 CG LYS A 27 0.164 5.211 2.863 1.00 0.00 C ATOM 354 CD LYS A 27 -0.435 6.607 2.844 1.00 0.00 C ATOM 355 CE LYS A 27 -1.342 6.829 4.044 1.00 0.00 C ATOM 356 NZ LYS A 27 -2.359 5.751 4.181 1.00 0.00 N ATOM 0 H LYS A 27 -0.182 2.595 2.014 1.00 0.00 H new ATOM 0 HA LYS A 27 2.361 3.474 0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.993 5.656 1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.655 5.276 0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.636 4.473 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.678 5.050 3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.364 7.349 2.845 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.002 6.751 1.924 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.739 6.876 4.951 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.845 7.791 3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.146 6.089 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.718 5.491 3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.925 4.919 4.628 1.00 0.00 H new ATOM 370 N ARG A 28 3.674 3.102 2.794 1.00 0.00 N ATOM 371 CA ARG A 28 4.533 2.769 3.910 1.00 0.00 C ATOM 372 C ARG A 28 5.124 4.043 4.453 1.00 0.00 C ATOM 373 O ARG A 28 5.721 4.821 3.714 1.00 0.00 O ATOM 374 CB ARG A 28 5.660 1.859 3.462 1.00 0.00 C ATOM 375 CG ARG A 28 6.655 1.495 4.552 1.00 0.00 C ATOM 376 CD ARG A 28 7.928 0.919 3.951 1.00 0.00 C ATOM 377 NE ARG A 28 7.639 -0.072 2.915 1.00 0.00 N ATOM 378 CZ ARG A 28 8.559 -0.603 2.112 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.841 -0.285 2.266 1.00 0.00 N ATOM 380 NH2 ARG A 28 8.198 -1.458 1.160 1.00 0.00 N ATOM 0 H ARG A 28 4.181 3.308 1.933 1.00 0.00 H new ATOM 0 HA ARG A 28 3.948 2.255 4.672 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.230 0.941 3.061 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.197 2.343 2.646 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.894 2.379 5.142 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.208 0.770 5.231 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.527 1.725 3.526 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.526 0.459 4.738 1.00 0.00 H new ATOM 0 HE ARG A 28 6.672 -0.375 2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.120 0.366 3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.545 -0.692 1.650 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.216 -1.708 1.044 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.903 -1.864 0.545 1.00 0.00 H new ATOM 394 N ASN A 29 4.932 4.247 5.736 1.00 0.00 N ATOM 395 CA ASN A 29 5.418 5.445 6.424 1.00 0.00 C ATOM 396 C ASN A 29 4.913 6.700 5.700 1.00 0.00 C ATOM 397 O ASN A 29 5.595 7.717 5.629 1.00 0.00 O ATOM 398 CB ASN A 29 6.952 5.443 6.495 1.00 0.00 C ATOM 399 CG ASN A 29 7.486 6.155 7.727 1.00 0.00 C ATOM 400 OD1 ASN A 29 7.182 7.317 7.979 1.00 0.00 O ATOM 401 ND2 ASN A 29 8.297 5.455 8.507 1.00 0.00 N ATOM 0 H ASN A 29 4.436 3.593 6.342 1.00 0.00 H new ATOM 0 HA ASN A 29 5.033 5.447 7.444 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.310 4.413 6.492 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.353 5.922 5.602 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.690 5.880 9.347 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.529 4.491 8.267 1.00 0.00 H new TER 408 ASN A 29