USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 20 ASN : amide:sc= 0.182 K(o=0.6,f=-7.1!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -112:sc= 0.415 (180deg=-0.552) USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.735 (180deg=0.171) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0235 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.18 K(o=1.2,f=-0.01) USER MOD Single : A 12 THR OG1 : rot 96:sc= -0.0615! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.302 USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.0455 (180deg=-0.305) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0066) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.485 -0.013 -4.476 1.00 0.00 N ATOM 2 CA CYS A 1 3.185 -1.363 -4.034 1.00 0.00 C ATOM 3 C CYS A 1 2.087 -1.988 -4.885 1.00 0.00 C ATOM 4 O CYS A 1 2.146 -3.163 -5.234 1.00 0.00 O ATOM 5 CB CYS A 1 2.767 -1.315 -2.576 1.00 0.00 C ATOM 6 SG CYS A 1 3.885 -0.305 -1.550 1.00 0.00 S ATOM 0 H3 CYS A 1 3.806 0.554 -3.666 1.00 0.00 H new ATOM 0 HA CYS A 1 4.074 -1.984 -4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.756 -0.913 -2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.735 -2.330 -2.179 1.00 0.00 H new ATOM 11 N GLY A 2 1.095 -1.181 -5.220 1.00 0.00 N ATOM 12 CA GLY A 2 -0.009 -1.641 -6.042 1.00 0.00 C ATOM 13 C GLY A 2 -1.049 -2.431 -5.267 1.00 0.00 C ATOM 14 O GLY A 2 -2.246 -2.313 -5.537 1.00 0.00 O ATOM 0 H GLY A 2 1.032 -0.204 -4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.489 -0.780 -6.507 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.382 -2.262 -6.848 1.00 0.00 H new ATOM 18 N GLU A 3 -0.589 -3.245 -4.320 1.00 0.00 N ATOM 19 CA GLU A 3 -1.475 -4.077 -3.505 1.00 0.00 C ATOM 20 C GLU A 3 -2.533 -3.244 -2.795 1.00 0.00 C ATOM 21 O GLU A 3 -2.341 -2.054 -2.528 1.00 0.00 O ATOM 22 CB GLU A 3 -0.694 -4.854 -2.454 1.00 0.00 C ATOM 23 CG GLU A 3 0.499 -5.622 -2.993 1.00 0.00 C ATOM 24 CD GLU A 3 1.201 -6.414 -1.906 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.570 -5.815 -0.874 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.392 -7.634 -2.081 1.00 0.00 O ATOM 0 H GLU A 3 0.401 -3.347 -4.096 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.960 -4.771 -4.192 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.347 -4.158 -1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.369 -5.555 -1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.169 -6.300 -3.780 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.204 -4.926 -3.447 1.00 0.00 H new ATOM 33 N THR A 4 -3.641 -3.888 -2.485 1.00 0.00 N ATOM 34 CA THR A 4 -4.734 -3.265 -1.802 1.00 0.00 C ATOM 35 C THR A 4 -4.772 -3.713 -0.346 1.00 0.00 C ATOM 36 O THR A 4 -4.314 -4.806 -0.013 1.00 0.00 O ATOM 37 CB THR A 4 -6.052 -3.648 -2.475 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.017 -5.030 -2.862 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.329 -2.780 -3.692 1.00 0.00 C ATOM 0 H THR A 4 -3.800 -4.871 -2.708 1.00 0.00 H new ATOM 0 HA THR A 4 -4.598 -2.184 -1.844 1.00 0.00 H new ATOM 0 HB THR A 4 -6.856 -3.487 -1.756 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.864 -5.271 -3.291 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.274 -3.080 -4.145 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.388 -1.735 -3.388 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.524 -2.902 -4.417 1.00 0.00 H new ATOM 47 N CYS A 5 -5.329 -2.883 0.518 1.00 0.00 N ATOM 48 CA CYS A 5 -5.428 -3.231 1.923 1.00 0.00 C ATOM 49 C CYS A 5 -6.835 -3.688 2.265 1.00 0.00 C ATOM 50 O CYS A 5 -7.821 -3.054 1.885 1.00 0.00 O ATOM 51 CB CYS A 5 -4.980 -2.079 2.824 1.00 0.00 C ATOM 52 SG CYS A 5 -5.514 -0.419 2.314 1.00 0.00 S ATOM 0 H CYS A 5 -5.716 -1.971 0.274 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.748 -4.063 2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.352 -2.266 3.832 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.891 -2.089 2.879 1.00 0.00 H new ATOM 57 N VAL A 6 -6.913 -4.802 2.983 1.00 0.00 N ATOM 58 CA VAL A 6 -8.184 -5.386 3.395 1.00 0.00 C ATOM 59 C VAL A 6 -8.735 -4.620 4.591 1.00 0.00 C ATOM 60 O VAL A 6 -9.008 -5.178 5.652 1.00 0.00 O ATOM 61 CB VAL A 6 -8.032 -6.884 3.750 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.393 -7.563 3.832 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.141 -7.591 2.738 1.00 0.00 C ATOM 0 H VAL A 6 -6.096 -5.326 3.296 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.879 -5.312 2.559 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.558 -6.952 4.729 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.260 -8.615 4.083 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.995 -7.080 4.602 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.899 -7.480 2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.048 -8.643 3.007 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.582 -7.508 1.745 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.154 -7.128 2.736 1.00 0.00 H new ATOM 73 N GLY A 7 -8.848 -3.321 4.409 1.00 0.00 N ATOM 74 CA GLY A 7 -9.325 -2.450 5.459 1.00 0.00 C ATOM 75 C GLY A 7 -8.188 -1.667 6.070 1.00 0.00 C ATOM 76 O GLY A 7 -8.307 -0.470 6.318 1.00 0.00 O ATOM 0 H GLY A 7 -8.614 -2.844 3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.069 -1.763 5.057 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.820 -3.041 6.230 1.00 0.00 H new ATOM 80 N GLY A 8 -7.076 -2.349 6.299 1.00 0.00 N ATOM 81 CA GLY A 8 -5.918 -1.701 6.870 1.00 0.00 C ATOM 82 C GLY A 8 -4.741 -2.639 6.999 1.00 0.00 C ATOM 83 O GLY A 8 -3.973 -2.554 7.955 1.00 0.00 O ATOM 0 H GLY A 8 -6.957 -3.342 6.098 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.636 -0.852 6.248 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.174 -1.305 7.853 1.00 0.00 H new ATOM 87 N THR A 9 -4.582 -3.531 6.032 1.00 0.00 N ATOM 88 CA THR A 9 -3.477 -4.473 6.049 1.00 0.00 C ATOM 89 C THR A 9 -2.855 -4.575 4.674 1.00 0.00 C ATOM 90 O THR A 9 -3.559 -4.578 3.670 1.00 0.00 O ATOM 91 CB THR A 9 -3.909 -5.871 6.508 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.143 -6.238 5.870 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.072 -5.931 8.020 1.00 0.00 C ATOM 0 H THR A 9 -5.204 -3.621 5.228 1.00 0.00 H new ATOM 0 HA THR A 9 -2.749 -4.092 6.765 1.00 0.00 H new ATOM 0 HB THR A 9 -3.128 -6.575 6.222 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.411 -7.133 6.167 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.379 -6.935 8.313 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.123 -5.687 8.498 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.831 -5.214 8.333 1.00 0.00 H new ATOM 101 N CYS A 10 -1.544 -4.648 4.631 1.00 0.00 N ATOM 102 CA CYS A 10 -0.834 -4.733 3.378 1.00 0.00 C ATOM 103 C CYS A 10 0.257 -5.794 3.449 1.00 0.00 C ATOM 104 O CYS A 10 0.939 -5.923 4.465 1.00 0.00 O ATOM 105 CB CYS A 10 -0.280 -3.355 3.026 1.00 0.00 C ATOM 106 SG CYS A 10 -1.569 -2.158 2.582 1.00 0.00 S ATOM 0 H CYS A 10 -0.945 -4.650 5.457 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.515 -5.041 2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.287 -2.971 3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.418 -3.453 2.194 1.00 0.00 H new ATOM 111 N ASN A 11 0.372 -6.574 2.380 1.00 0.00 N ATOM 112 CA ASN A 11 1.336 -7.671 2.304 1.00 0.00 C ATOM 113 C ASN A 11 2.785 -7.190 2.271 1.00 0.00 C ATOM 114 O ASN A 11 3.593 -7.588 3.110 1.00 0.00 O ATOM 115 CB ASN A 11 1.030 -8.529 1.070 1.00 0.00 C ATOM 116 CG ASN A 11 2.114 -9.547 0.763 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.452 -10.391 1.593 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.650 -9.483 -0.446 1.00 0.00 N ATOM 0 H ASN A 11 -0.199 -6.466 1.541 1.00 0.00 H new ATOM 0 HA ASN A 11 1.230 -8.264 3.212 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.085 -9.050 1.223 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.898 -7.877 0.206 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.372 -10.149 -0.720 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.341 -8.767 -1.104 1.00 0.00 H new ATOM 125 N THR A 12 3.109 -6.361 1.296 1.00 0.00 N ATOM 126 CA THR A 12 4.470 -5.855 1.148 1.00 0.00 C ATOM 127 C THR A 12 4.904 -5.024 2.356 1.00 0.00 C ATOM 128 O THR A 12 4.296 -3.993 2.679 1.00 0.00 O ATOM 129 CB THR A 12 4.619 -5.013 -0.132 1.00 0.00 C ATOM 130 OG1 THR A 12 4.170 -5.763 -1.264 1.00 0.00 O ATOM 131 CG2 THR A 12 6.067 -4.594 -0.350 1.00 0.00 C ATOM 0 H THR A 12 2.452 -6.021 0.593 1.00 0.00 H new ATOM 0 HA THR A 12 5.118 -6.729 1.078 1.00 0.00 H new ATOM 0 HB THR A 12 4.011 -4.116 -0.016 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.239 -5.531 -1.462 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.141 -4.001 -1.261 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.405 -3.999 0.498 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.693 -5.482 -0.443 1.00 0.00 H new ATOM 139 N PRO A 13 5.979 -5.462 3.037 1.00 0.00 N ATOM 140 CA PRO A 13 6.511 -4.764 4.203 1.00 0.00 C ATOM 141 C PRO A 13 6.932 -3.346 3.847 1.00 0.00 C ATOM 142 O PRO A 13 7.647 -3.122 2.866 1.00 0.00 O ATOM 143 CB PRO A 13 7.728 -5.600 4.620 1.00 0.00 C ATOM 144 CG PRO A 13 7.537 -6.928 3.969 1.00 0.00 C ATOM 145 CD PRO A 13 6.759 -6.668 2.711 1.00 0.00 C ATOM 0 HA PRO A 13 5.773 -4.669 4.999 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.657 -5.132 4.293 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.785 -5.698 5.704 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.497 -7.393 3.744 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.998 -7.610 4.626 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.417 -6.503 1.858 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.113 -7.508 2.457 1.00 0.00 H new ATOM 153 N GLY A 14 6.470 -2.390 4.629 1.00 0.00 N ATOM 154 CA GLY A 14 6.791 -1.007 4.361 1.00 0.00 C ATOM 155 C GLY A 14 5.645 -0.292 3.680 1.00 0.00 C ATOM 156 O GLY A 14 5.568 0.938 3.705 1.00 0.00 O ATOM 0 H GLY A 14 5.878 -2.545 5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.032 -0.501 5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.679 -0.954 3.731 1.00 0.00 H new ATOM 160 N CYS A 15 4.744 -1.055 3.073 1.00 0.00 N ATOM 161 CA CYS A 15 3.603 -0.462 2.401 1.00 0.00 C ATOM 162 C CYS A 15 2.450 -0.292 3.370 1.00 0.00 C ATOM 163 O CYS A 15 1.776 -1.254 3.728 1.00 0.00 O ATOM 164 CB CYS A 15 3.154 -1.298 1.200 1.00 0.00 C ATOM 165 SG CYS A 15 4.448 -1.548 -0.052 1.00 0.00 S ATOM 0 H CYS A 15 4.783 -2.074 3.034 1.00 0.00 H new ATOM 0 HA CYS A 15 3.913 0.516 2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.813 -2.271 1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.298 -0.812 0.731 1.00 0.00 H new ATOM 170 N THR A 16 2.217 0.940 3.776 1.00 0.00 N ATOM 171 CA THR A 16 1.132 1.245 4.679 1.00 0.00 C ATOM 172 C THR A 16 -0.155 1.355 3.877 1.00 0.00 C ATOM 173 O THR A 16 -0.139 1.816 2.728 1.00 0.00 O ATOM 174 CB THR A 16 1.385 2.552 5.470 1.00 0.00 C ATOM 175 OG1 THR A 16 0.320 2.778 6.401 1.00 0.00 O ATOM 176 CG2 THR A 16 1.511 3.752 4.539 1.00 0.00 C ATOM 0 H THR A 16 2.770 1.749 3.491 1.00 0.00 H new ATOM 0 HA THR A 16 1.054 0.441 5.411 1.00 0.00 H new ATOM 0 HB THR A 16 2.326 2.437 6.008 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.490 3.606 6.898 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.688 4.652 5.128 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.345 3.596 3.855 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.590 3.867 3.968 1.00 0.00 H new ATOM 184 N CYS A 17 -1.259 0.930 4.464 1.00 0.00 N ATOM 185 CA CYS A 17 -2.536 0.993 3.783 1.00 0.00 C ATOM 186 C CYS A 17 -2.912 2.449 3.519 1.00 0.00 C ATOM 187 O CYS A 17 -2.749 3.307 4.388 1.00 0.00 O ATOM 188 CB CYS A 17 -3.631 0.310 4.608 1.00 0.00 C ATOM 189 SG CYS A 17 -5.338 0.643 4.036 1.00 0.00 S ATOM 0 H CYS A 17 -1.296 0.540 5.406 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.446 0.466 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.461 -0.766 4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.540 0.632 5.645 1.00 0.00 H new ATOM 194 N SER A 18 -3.414 2.718 2.330 1.00 0.00 N ATOM 195 CA SER A 18 -3.823 4.056 1.953 1.00 0.00 C ATOM 196 C SER A 18 -5.104 3.956 1.134 1.00 0.00 C ATOM 197 O SER A 18 -5.723 2.896 1.117 1.00 0.00 O ATOM 198 CB SER A 18 -2.711 4.759 1.162 1.00 0.00 C ATOM 199 OG SER A 18 -2.997 6.139 0.964 1.00 0.00 O ATOM 0 H SER A 18 -3.549 2.018 1.601 1.00 0.00 H new ATOM 0 HA SER A 18 -4.010 4.654 2.845 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.765 4.656 1.694 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.588 4.271 0.195 1.00 0.00 H new ATOM 0 HG SER A 18 -2.268 6.555 0.459 1.00 0.00 H new ATOM 205 N LYS A 19 -5.482 5.051 0.472 1.00 0.00 N ATOM 206 CA LYS A 19 -6.702 5.132 -0.350 1.00 0.00 C ATOM 207 C LYS A 19 -6.897 3.928 -1.278 1.00 0.00 C ATOM 208 O LYS A 19 -6.588 3.996 -2.470 1.00 0.00 O ATOM 209 CB LYS A 19 -6.684 6.417 -1.182 1.00 0.00 C ATOM 210 CG LYS A 19 -6.682 7.689 -0.349 1.00 0.00 C ATOM 211 CD LYS A 19 -6.682 8.930 -1.231 1.00 0.00 C ATOM 212 CE LYS A 19 -6.732 10.205 -0.405 1.00 0.00 C ATOM 213 NZ LYS A 19 -7.961 10.279 0.432 1.00 0.00 N ATOM 0 H LYS A 19 -4.947 5.919 0.488 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.541 5.133 0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.802 6.412 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.554 6.426 -1.839 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.557 7.702 0.300 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.805 7.701 0.298 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.787 8.934 -1.854 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.539 8.898 -1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.853 10.256 0.237 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.693 11.069 -1.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.078 11.248 0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.788 10.021 -0.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.876 9.620 1.232 1.00 0.00 H new ATOM 227 N ASN A 20 -7.415 2.833 -0.712 1.00 0.00 N ATOM 228 CA ASN A 20 -7.672 1.596 -1.443 1.00 0.00 C ATOM 229 C ASN A 20 -6.377 1.024 -2.038 1.00 0.00 C ATOM 230 O ASN A 20 -6.410 0.149 -2.894 1.00 0.00 O ATOM 231 CB ASN A 20 -8.738 1.864 -2.530 1.00 0.00 C ATOM 232 CG ASN A 20 -9.098 0.651 -3.371 1.00 0.00 C ATOM 233 OD1 ASN A 20 -8.611 0.492 -4.494 1.00 0.00 O ATOM 234 ND2 ASN A 20 -9.953 -0.209 -2.837 1.00 0.00 N ATOM 0 H ASN A 20 -7.668 2.784 0.275 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.056 0.841 -0.756 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.642 2.239 -2.050 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.376 2.653 -3.189 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.232 -1.041 -3.358 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.332 -0.040 -1.905 1.00 0.00 H new ATOM 241 N LYS A 21 -5.229 1.527 -1.588 1.00 0.00 N ATOM 242 CA LYS A 21 -3.940 1.071 -2.107 1.00 0.00 C ATOM 243 C LYS A 21 -2.841 1.156 -1.057 1.00 0.00 C ATOM 244 O LYS A 21 -2.843 2.052 -0.224 1.00 0.00 O ATOM 245 CB LYS A 21 -3.535 1.940 -3.300 1.00 0.00 C ATOM 246 CG LYS A 21 -4.543 1.926 -4.431 1.00 0.00 C ATOM 247 CD LYS A 21 -4.338 0.734 -5.347 1.00 0.00 C ATOM 248 CE LYS A 21 -5.658 0.208 -5.894 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.574 1.302 -6.318 1.00 0.00 N ATOM 0 H LYS A 21 -5.164 2.247 -0.869 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.057 0.028 -2.403 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.397 2.967 -2.961 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.572 1.597 -3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.552 1.900 -4.020 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.457 2.847 -5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.689 1.019 -6.175 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.828 -0.060 -4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.461 -0.447 -6.743 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.148 -0.398 -5.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.395 1.334 -5.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.070 2.211 -6.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.897 1.127 -7.291 1.00 0.00 H new ATOM 263 N CYS A 22 -1.892 0.237 -1.117 1.00 0.00 N ATOM 264 CA CYS A 22 -0.776 0.233 -0.184 1.00 0.00 C ATOM 265 C CYS A 22 0.355 1.095 -0.731 1.00 0.00 C ATOM 266 O CYS A 22 0.699 1.005 -1.912 1.00 0.00 O ATOM 267 CB CYS A 22 -0.290 -1.190 0.059 1.00 0.00 C ATOM 268 SG CYS A 22 -1.620 -2.314 0.568 1.00 0.00 S ATOM 0 H CYS A 22 -1.871 -0.518 -1.803 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.109 0.647 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.172 -1.571 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.483 -1.178 0.828 1.00 0.00 H new ATOM 273 N THR A 23 0.924 1.935 0.120 1.00 0.00 N ATOM 274 CA THR A 23 2.006 2.819 -0.291 1.00 0.00 C ATOM 275 C THR A 23 3.247 2.588 0.562 1.00 0.00 C ATOM 276 O THR A 23 3.158 2.462 1.780 1.00 0.00 O ATOM 277 CB THR A 23 1.588 4.299 -0.186 1.00 0.00 C ATOM 278 OG1 THR A 23 1.174 4.601 1.155 1.00 0.00 O ATOM 279 CG2 THR A 23 0.452 4.616 -1.146 1.00 0.00 C ATOM 0 H THR A 23 0.655 2.024 1.100 1.00 0.00 H new ATOM 0 HA THR A 23 2.234 2.589 -1.332 1.00 0.00 H new ATOM 0 HB THR A 23 2.451 4.910 -0.451 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.912 5.544 1.212 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.177 5.667 -1.051 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.773 4.416 -2.168 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.410 3.993 -0.908 1.00 0.00 H new ATOM 287 N ARG A 24 4.403 2.548 -0.077 1.00 0.00 N ATOM 288 CA ARG A 24 5.655 2.346 0.629 1.00 0.00 C ATOM 289 C ARG A 24 6.206 3.691 1.050 1.00 0.00 C ATOM 290 O ARG A 24 6.789 4.409 0.237 1.00 0.00 O ATOM 291 CB ARG A 24 6.658 1.601 -0.256 1.00 0.00 C ATOM 292 CG ARG A 24 7.976 1.293 0.435 1.00 0.00 C ATOM 293 CD ARG A 24 8.831 0.361 -0.405 1.00 0.00 C ATOM 294 NE ARG A 24 9.226 0.967 -1.678 1.00 0.00 N ATOM 295 CZ ARG A 24 9.849 0.303 -2.652 1.00 0.00 C ATOM 296 NH1 ARG A 24 10.096 -0.997 -2.518 1.00 0.00 N ATOM 297 NH2 ARG A 24 10.210 0.938 -3.765 1.00 0.00 N ATOM 0 H ARG A 24 4.500 2.653 -1.087 1.00 0.00 H new ATOM 0 HA ARG A 24 5.479 1.736 1.515 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.208 0.667 -0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.856 2.198 -1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.518 2.220 0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.783 0.837 1.406 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.724 0.085 0.156 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.280 -0.559 -0.599 1.00 0.00 H new ATOM 0 HE ARG A 24 9.012 1.953 -1.828 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.809 -1.486 -1.670 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.573 -1.505 -3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.010 1.932 -3.873 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.687 0.430 -4.510 1.00 0.00 H new ATOM 311 N ASN A 25 5.981 4.034 2.312 1.00 0.00 N ATOM 312 CA ASN A 25 6.417 5.315 2.861 1.00 0.00 C ATOM 313 C ASN A 25 5.799 6.459 2.064 1.00 0.00 C ATOM 314 O ASN A 25 6.438 7.480 1.816 1.00 0.00 O ATOM 315 CB ASN A 25 7.949 5.425 2.865 1.00 0.00 C ATOM 316 CG ASN A 25 8.600 4.458 3.834 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.308 4.462 5.027 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.493 3.620 3.326 1.00 0.00 N ATOM 0 H ASN A 25 5.495 3.438 2.981 1.00 0.00 H new ATOM 0 HA ASN A 25 6.078 5.379 3.895 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.326 5.235 1.860 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.236 6.444 3.126 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.964 2.948 3.932 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.709 3.647 2.329 1.00 0.00 H new ATOM 325 N GLY A 26 4.542 6.271 1.666 1.00 0.00 N ATOM 326 CA GLY A 26 3.842 7.284 0.903 1.00 0.00 C ATOM 327 C GLY A 26 3.922 7.064 -0.599 1.00 0.00 C ATOM 328 O GLY A 26 3.181 7.690 -1.355 1.00 0.00 O ATOM 0 H GLY A 26 3.997 5.431 1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.795 7.299 1.206 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.258 8.263 1.143 1.00 0.00 H new ATOM 332 N LEU A 27 4.819 6.191 -1.045 1.00 0.00 N ATOM 333 CA LEU A 27 4.973 5.928 -2.469 1.00 0.00 C ATOM 334 C LEU A 27 4.024 4.820 -2.927 1.00 0.00 C ATOM 335 O LEU A 27 4.169 3.660 -2.534 1.00 0.00 O ATOM 336 CB LEU A 27 6.423 5.554 -2.771 1.00 0.00 C ATOM 337 CG LEU A 27 6.821 5.640 -4.241 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.686 7.068 -4.748 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.242 5.133 -4.431 1.00 0.00 C ATOM 0 H LEU A 27 5.447 5.657 -0.444 1.00 0.00 H new ATOM 0 HA LEU A 27 4.717 6.833 -3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.078 6.207 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.600 4.537 -2.422 1.00 0.00 H new ATOM 0 HG LEU A 27 6.149 5.009 -4.822 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.974 7.110 -5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.652 7.395 -4.642 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.335 7.723 -4.167 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.514 5.199 -5.484 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.927 5.741 -3.840 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.305 4.095 -4.105 1.00 0.00 H new ATOM 351 N PRO A 28 3.027 5.162 -3.763 1.00 0.00 N ATOM 352 CA PRO A 28 2.033 4.210 -4.274 1.00 0.00 C ATOM 353 C PRO A 28 2.581 3.307 -5.371 1.00 0.00 C ATOM 354 O PRO A 28 2.057 3.266 -6.481 1.00 0.00 O ATOM 355 CB PRO A 28 0.917 5.103 -4.836 1.00 0.00 C ATOM 356 CG PRO A 28 1.283 6.505 -4.466 1.00 0.00 C ATOM 357 CD PRO A 28 2.771 6.513 -4.269 1.00 0.00 C ATOM 0 HA PRO A 28 1.702 3.531 -3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.837 4.993 -5.918 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.051 4.829 -4.416 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.991 7.203 -5.250 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.768 6.814 -3.556 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.303 6.706 -5.200 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.083 7.279 -3.559 1.00 0.00 H new ATOM 365 N VAL A 29 3.637 2.592 -5.051 1.00 0.00 N ATOM 366 CA VAL A 29 4.268 1.690 -6.006 1.00 0.00 C ATOM 367 C VAL A 29 3.982 0.232 -5.679 1.00 0.00 C ATOM 368 O VAL A 29 4.225 -0.651 -6.496 1.00 0.00 O ATOM 369 CB VAL A 29 5.790 1.901 -6.067 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.121 3.238 -6.708 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.406 1.796 -4.677 1.00 0.00 C ATOM 0 H VAL A 29 4.083 2.614 -4.134 1.00 0.00 H new ATOM 0 HA VAL A 29 3.836 1.927 -6.978 1.00 0.00 H new ATOM 0 HB VAL A 29 6.220 1.113 -6.686 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.203 3.368 -6.741 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.721 3.265 -7.722 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.677 4.042 -6.122 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.483 1.949 -4.744 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.971 2.556 -4.028 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.204 0.808 -4.263 1.00 0.00 H new TER 381 VAL A 29