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 Set 1.1: A 20 THR OG1 : rot 146:sc= 1.23 USER MOD Set 1.2: A 29 ASN : amide:sc= 1.02 K(o=2.3,f=-2.9!) USER MOD Single : A 1 GLY N :NH3+ 140:sc= 0.00621 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 45:sc= 0.139 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 84:sc= 1.26 USER MOD Single : A 22 SER OG : rot -170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.614 13.064 -5.438 1.00 0.00 N ATOM 2 CA GLY A 1 6.427 11.865 -5.417 1.00 0.00 C ATOM 3 C GLY A 1 5.643 10.641 -5.844 1.00 0.00 C ATOM 4 O GLY A 1 4.496 10.461 -5.436 1.00 0.00 O ATOM 0 H1 GLY A 1 5.842 13.652 -4.611 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.808 13.600 -6.308 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.608 12.802 -5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.284 11.996 -6.078 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.821 11.711 -4.412 1.00 0.00 H new ATOM 8 N LEU A 2 6.260 9.805 -6.668 1.00 0.00 N ATOM 9 CA LEU A 2 5.615 8.593 -7.153 1.00 0.00 C ATOM 10 C LEU A 2 5.593 7.529 -6.058 1.00 0.00 C ATOM 11 O LEU A 2 6.642 7.155 -5.529 1.00 0.00 O ATOM 12 CB LEU A 2 6.353 8.062 -8.386 1.00 0.00 C ATOM 13 CG LEU A 2 5.730 6.828 -9.046 1.00 0.00 C ATOM 14 CD1 LEU A 2 4.379 7.167 -9.657 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.666 6.260 -10.100 1.00 0.00 C ATOM 0 H LEU A 2 7.209 9.945 -7.015 1.00 0.00 H new ATOM 0 HA LEU A 2 4.588 8.831 -7.430 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.408 8.860 -9.127 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.377 7.822 -8.100 1.00 0.00 H new ATOM 0 HG LEU A 2 5.575 6.071 -8.278 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.955 6.276 -10.120 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.707 7.525 -8.877 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.506 7.943 -10.412 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.208 5.384 -10.559 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.853 7.014 -10.864 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.609 5.974 -9.633 1.00 0.00 H new ATOM 27 N PRO A 3 4.401 7.032 -5.701 1.00 0.00 N ATOM 28 CA PRO A 3 4.251 6.008 -4.667 1.00 0.00 C ATOM 29 C PRO A 3 4.820 4.665 -5.111 1.00 0.00 C ATOM 30 O PRO A 3 4.537 4.195 -6.214 1.00 0.00 O ATOM 31 CB PRO A 3 2.731 5.902 -4.461 1.00 0.00 C ATOM 32 CG PRO A 3 2.149 7.083 -5.164 1.00 0.00 C ATOM 33 CD PRO A 3 3.105 7.423 -6.268 1.00 0.00 C ATOM 0 HA PRO A 3 4.791 6.271 -3.757 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.343 4.970 -4.873 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.477 5.912 -3.401 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.161 6.852 -5.562 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.029 7.923 -4.480 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.880 6.874 -7.182 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.075 8.484 -6.518 1.00 0.00 H new ATOM 41 N VAL A 4 5.626 4.057 -4.250 1.00 0.00 N ATOM 42 CA VAL A 4 6.237 2.768 -4.551 1.00 0.00 C ATOM 43 C VAL A 4 5.182 1.670 -4.548 1.00 0.00 C ATOM 44 O VAL A 4 5.138 0.821 -5.435 1.00 0.00 O ATOM 45 CB VAL A 4 7.348 2.419 -3.536 1.00 0.00 C ATOM 46 CG1 VAL A 4 8.033 1.112 -3.908 1.00 0.00 C ATOM 47 CG2 VAL A 4 8.361 3.550 -3.441 1.00 0.00 C ATOM 0 H VAL A 4 5.872 4.436 -3.336 1.00 0.00 H new ATOM 0 HA VAL A 4 6.686 2.840 -5.541 1.00 0.00 H new ATOM 0 HB VAL A 4 6.885 2.290 -2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.811 0.888 -3.178 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.299 0.306 -3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.480 1.204 -4.898 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.135 3.285 -2.721 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.815 3.715 -4.418 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.859 4.461 -3.116 1.00 0.00 H new ATOM 57 N CYS A 5 4.334 1.713 -3.540 1.00 0.00 N ATOM 58 CA CYS A 5 3.262 0.745 -3.392 1.00 0.00 C ATOM 59 C CYS A 5 1.978 1.308 -3.987 1.00 0.00 C ATOM 60 O CYS A 5 1.820 2.529 -4.084 1.00 0.00 O ATOM 61 CB CYS A 5 3.046 0.418 -1.915 1.00 0.00 C ATOM 62 SG CYS A 5 4.554 0.564 -0.896 1.00 0.00 S ATOM 0 H CYS A 5 4.367 2.417 -2.802 1.00 0.00 H new ATOM 0 HA CYS A 5 3.536 -0.169 -3.919 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.282 1.084 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.659 -0.598 -1.831 1.00 0.00 H new ATOM 67 N GLY A 6 1.067 0.432 -4.375 1.00 0.00 N ATOM 68 CA GLY A 6 -0.186 0.884 -4.946 1.00 0.00 C ATOM 69 C GLY A 6 -1.253 -0.190 -4.935 1.00 0.00 C ATOM 70 O GLY A 6 -2.250 -0.094 -5.652 1.00 0.00 O ATOM 0 H GLY A 6 1.170 -0.580 -4.306 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.543 1.751 -4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.016 1.212 -5.972 1.00 0.00 H new ATOM 74 N GLU A 7 -1.054 -1.212 -4.118 1.00 0.00 N ATOM 75 CA GLU A 7 -2.013 -2.298 -4.012 1.00 0.00 C ATOM 76 C GLU A 7 -3.170 -1.872 -3.126 1.00 0.00 C ATOM 77 O GLU A 7 -2.962 -1.259 -2.078 1.00 0.00 O ATOM 78 CB GLU A 7 -1.367 -3.560 -3.425 1.00 0.00 C ATOM 79 CG GLU A 7 -0.011 -3.909 -4.018 1.00 0.00 C ATOM 80 CD GLU A 7 1.139 -3.305 -3.235 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.259 -2.063 -3.204 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.913 -4.077 -2.638 1.00 0.00 O ATOM 0 H GLU A 7 -0.235 -1.312 -3.518 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.371 -2.529 -5.015 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.256 -3.429 -2.349 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.043 -4.402 -3.575 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.102 -4.993 -4.045 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.032 -3.558 -5.049 1.00 0.00 H new ATOM 89 N THR A 8 -4.382 -2.193 -3.534 1.00 0.00 N ATOM 90 CA THR A 8 -5.543 -1.840 -2.754 1.00 0.00 C ATOM 91 C THR A 8 -5.619 -2.695 -1.496 1.00 0.00 C ATOM 92 O THR A 8 -5.668 -3.923 -1.568 1.00 0.00 O ATOM 93 CB THR A 8 -6.827 -2.014 -3.566 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.821 -3.290 -4.217 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.977 -0.905 -4.599 1.00 0.00 C ATOM 0 H THR A 8 -4.584 -2.696 -4.398 1.00 0.00 H new ATOM 0 HA THR A 8 -5.446 -0.791 -2.474 1.00 0.00 H new ATOM 0 HB THR A 8 -7.674 -1.959 -2.882 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.524 -3.978 -3.586 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.899 -1.054 -5.162 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.012 0.060 -4.094 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.128 -0.926 -5.282 1.00 0.00 H new ATOM 103 N CYS A 9 -5.642 -2.039 -0.352 1.00 0.00 N ATOM 104 CA CYS A 9 -5.720 -2.730 0.928 1.00 0.00 C ATOM 105 C CYS A 9 -7.168 -2.857 1.361 1.00 0.00 C ATOM 106 O CYS A 9 -7.491 -2.739 2.539 1.00 0.00 O ATOM 107 CB CYS A 9 -4.927 -1.975 1.991 1.00 0.00 C ATOM 108 SG CYS A 9 -4.650 -2.915 3.529 1.00 0.00 S ATOM 0 H CYS A 9 -5.608 -1.022 -0.279 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.291 -3.725 0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.961 -1.691 1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.454 -1.052 2.233 1.00 0.00 H new ATOM 113 N VAL A 10 -8.042 -3.083 0.397 1.00 0.00 N ATOM 114 CA VAL A 10 -9.463 -3.209 0.674 1.00 0.00 C ATOM 115 C VAL A 10 -9.728 -4.373 1.622 1.00 0.00 C ATOM 116 O VAL A 10 -10.538 -4.268 2.542 1.00 0.00 O ATOM 117 CB VAL A 10 -10.282 -3.396 -0.621 1.00 0.00 C ATOM 118 CG1 VAL A 10 -11.774 -3.440 -0.321 1.00 0.00 C ATOM 119 CG2 VAL A 10 -9.968 -2.289 -1.618 1.00 0.00 C ATOM 0 H VAL A 10 -7.793 -3.183 -0.587 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.781 -2.281 1.148 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.999 -4.350 -1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.328 -3.572 -1.250 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.986 -4.273 0.350 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.078 -2.506 0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.555 -2.438 -2.524 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.217 -1.323 -1.179 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.907 -2.312 -1.865 1.00 0.00 H new ATOM 129 N GLY A 11 -9.025 -5.470 1.394 1.00 0.00 N ATOM 130 CA GLY A 11 -9.182 -6.644 2.233 1.00 0.00 C ATOM 131 C GLY A 11 -8.176 -6.699 3.368 1.00 0.00 C ATOM 132 O GLY A 11 -7.873 -7.777 3.874 1.00 0.00 O ATOM 0 H GLY A 11 -8.345 -5.571 0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.190 -6.656 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -9.079 -7.539 1.619 1.00 0.00 H new ATOM 136 N GLY A 12 -7.670 -5.534 3.771 1.00 0.00 N ATOM 137 CA GLY A 12 -6.707 -5.466 4.861 1.00 0.00 C ATOM 138 C GLY A 12 -5.446 -6.273 4.601 1.00 0.00 C ATOM 139 O GLY A 12 -5.004 -7.035 5.458 1.00 0.00 O ATOM 0 H GLY A 12 -7.911 -4.632 3.360 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.435 -4.424 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.178 -5.826 5.776 1.00 0.00 H new ATOM 143 N THR A 13 -4.867 -6.108 3.420 1.00 0.00 N ATOM 144 CA THR A 13 -3.659 -6.830 3.066 1.00 0.00 C ATOM 145 C THR A 13 -2.813 -6.033 2.079 1.00 0.00 C ATOM 146 O THR A 13 -3.331 -5.203 1.327 1.00 0.00 O ATOM 147 CB THR A 13 -3.990 -8.216 2.477 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.790 -8.973 2.269 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.755 -8.096 1.165 1.00 0.00 C ATOM 0 H THR A 13 -5.215 -5.482 2.694 1.00 0.00 H new ATOM 0 HA THR A 13 -3.085 -6.971 3.982 1.00 0.00 H new ATOM 0 HB THR A 13 -4.623 -8.735 3.197 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.017 -9.851 1.897 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.972 -9.092 0.778 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.690 -7.562 1.336 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.152 -7.549 0.441 1.00 0.00 H new ATOM 157 N CYS A 14 -1.517 -6.299 2.095 1.00 0.00 N ATOM 158 CA CYS A 14 -0.567 -5.633 1.212 1.00 0.00 C ATOM 159 C CYS A 14 0.378 -6.659 0.600 1.00 0.00 C ATOM 160 O CYS A 14 0.825 -7.582 1.283 1.00 0.00 O ATOM 161 CB CYS A 14 0.230 -4.574 1.980 1.00 0.00 C ATOM 162 SG CYS A 14 -0.780 -3.204 2.633 1.00 0.00 S ATOM 0 H CYS A 14 -1.091 -6.983 2.720 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.120 -5.137 0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.748 -5.056 2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.996 -4.164 1.322 1.00 0.00 H new ATOM 167 N ASN A 15 0.658 -6.507 -0.687 1.00 0.00 N ATOM 168 CA ASN A 15 1.531 -7.436 -1.398 1.00 0.00 C ATOM 169 C ASN A 15 3.006 -7.146 -1.134 1.00 0.00 C ATOM 170 O ASN A 15 3.764 -8.040 -0.754 1.00 0.00 O ATOM 171 CB ASN A 15 1.258 -7.361 -2.904 1.00 0.00 C ATOM 172 CG ASN A 15 2.177 -8.262 -3.712 1.00 0.00 C ATOM 173 OD1 ASN A 15 2.101 -9.484 -3.626 1.00 0.00 O ATOM 174 ND2 ASN A 15 3.054 -7.659 -4.500 1.00 0.00 N ATOM 0 H ASN A 15 0.293 -5.748 -1.263 1.00 0.00 H new ATOM 0 HA ASN A 15 1.313 -8.438 -1.029 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.222 -7.640 -3.096 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.378 -6.331 -3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.698 -8.213 -5.064 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.085 -6.640 -4.543 1.00 0.00 H new ATOM 181 N THR A 16 3.416 -5.908 -1.371 1.00 0.00 N ATOM 182 CA THR A 16 4.805 -5.515 -1.193 1.00 0.00 C ATOM 183 C THR A 16 5.194 -5.409 0.284 1.00 0.00 C ATOM 184 O THR A 16 4.695 -4.544 1.024 1.00 0.00 O ATOM 185 CB THR A 16 5.080 -4.174 -1.898 1.00 0.00 C ATOM 186 OG1 THR A 16 4.483 -4.188 -3.202 1.00 0.00 O ATOM 187 CG2 THR A 16 6.575 -3.919 -2.025 1.00 0.00 C ATOM 0 H THR A 16 2.803 -5.157 -1.688 1.00 0.00 H new ATOM 0 HA THR A 16 5.416 -6.298 -1.642 1.00 0.00 H new ATOM 0 HB THR A 16 4.645 -3.374 -1.298 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.536 -3.945 -3.131 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.740 -2.965 -2.527 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.025 -3.890 -1.033 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.032 -4.719 -2.607 1.00 0.00 H new ATOM 195 N PRO A 17 6.116 -6.279 0.732 1.00 0.00 N ATOM 196 CA PRO A 17 6.591 -6.277 2.109 1.00 0.00 C ATOM 197 C PRO A 17 7.308 -4.979 2.425 1.00 0.00 C ATOM 198 O PRO A 17 8.270 -4.602 1.756 1.00 0.00 O ATOM 199 CB PRO A 17 7.558 -7.465 2.178 1.00 0.00 C ATOM 200 CG PRO A 17 7.269 -8.281 0.963 1.00 0.00 C ATOM 201 CD PRO A 17 6.775 -7.315 -0.075 1.00 0.00 C ATOM 0 HA PRO A 17 5.779 -6.361 2.832 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.595 -7.128 2.188 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.403 -8.046 3.087 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.164 -8.800 0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.520 -9.044 1.174 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.593 -6.906 -0.669 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.082 -7.788 -0.770 1.00 0.00 H new ATOM 209 N GLY A 18 6.814 -4.283 3.427 1.00 0.00 N ATOM 210 CA GLY A 18 7.394 -3.017 3.791 1.00 0.00 C ATOM 211 C GLY A 18 6.398 -1.901 3.608 1.00 0.00 C ATOM 212 O GLY A 18 6.583 -0.800 4.130 1.00 0.00 O ATOM 0 H GLY A 18 6.019 -4.573 3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.725 -3.048 4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.277 -2.827 3.180 1.00 0.00 H new ATOM 216 N CYS A 19 5.335 -2.185 2.862 1.00 0.00 N ATOM 217 CA CYS A 19 4.298 -1.192 2.624 1.00 0.00 C ATOM 218 C CYS A 19 3.238 -1.272 3.718 1.00 0.00 C ATOM 219 O CYS A 19 2.766 -2.356 4.060 1.00 0.00 O ATOM 220 CB CYS A 19 3.657 -1.398 1.251 1.00 0.00 C ATOM 221 SG CYS A 19 4.832 -1.299 -0.140 1.00 0.00 S ATOM 0 H CYS A 19 5.171 -3.088 2.416 1.00 0.00 H new ATOM 0 HA CYS A 19 4.755 -0.203 2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.169 -2.372 1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.878 -0.649 1.109 1.00 0.00 H new ATOM 226 N THR A 20 2.878 -0.123 4.263 1.00 0.00 N ATOM 227 CA THR A 20 1.883 -0.048 5.315 1.00 0.00 C ATOM 228 C THR A 20 0.488 0.093 4.714 1.00 0.00 C ATOM 229 O THR A 20 0.312 0.734 3.677 1.00 0.00 O ATOM 230 CB THR A 20 2.155 1.154 6.238 1.00 0.00 C ATOM 231 OG1 THR A 20 3.568 1.331 6.404 1.00 0.00 O ATOM 232 CG2 THR A 20 1.507 0.954 7.601 1.00 0.00 C ATOM 0 H THR A 20 3.266 0.780 3.989 1.00 0.00 H new ATOM 0 HA THR A 20 1.941 -0.968 5.897 1.00 0.00 H new ATOM 0 HB THR A 20 1.724 2.041 5.775 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.771 2.286 6.486 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.715 1.817 8.233 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.429 0.845 7.479 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.912 0.057 8.068 1.00 0.00 H new ATOM 240 N CYS A 21 -0.496 -0.504 5.354 1.00 0.00 N ATOM 241 CA CYS A 21 -1.860 -0.429 4.864 1.00 0.00 C ATOM 242 C CYS A 21 -2.490 0.913 5.219 1.00 0.00 C ATOM 243 O CYS A 21 -2.515 1.315 6.381 1.00 0.00 O ATOM 244 CB CYS A 21 -2.706 -1.568 5.436 1.00 0.00 C ATOM 245 SG CYS A 21 -4.467 -1.494 4.966 1.00 0.00 S ATOM 0 H CYS A 21 -0.380 -1.045 6.211 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.830 -0.526 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.291 -2.519 5.101 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.630 -1.553 6.523 1.00 0.00 H new ATOM 250 N SER A 22 -3.008 1.588 4.210 1.00 0.00 N ATOM 251 CA SER A 22 -3.664 2.869 4.385 1.00 0.00 C ATOM 252 C SER A 22 -4.975 2.816 3.620 1.00 0.00 C ATOM 253 O SER A 22 -5.130 3.458 2.582 1.00 0.00 O ATOM 254 CB SER A 22 -2.770 4.005 3.889 1.00 0.00 C ATOM 255 OG SER A 22 -1.524 3.992 4.568 1.00 0.00 O ATOM 0 H SER A 22 -2.985 1.262 3.244 1.00 0.00 H new ATOM 0 HA SER A 22 -3.858 3.064 5.440 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.607 3.905 2.816 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.267 4.962 4.048 1.00 0.00 H new ATOM 0 HG SER A 22 -1.028 4.811 4.357 1.00 0.00 H new ATOM 261 N TRP A 23 -5.873 1.975 4.137 1.00 0.00 N ATOM 262 CA TRP A 23 -7.188 1.706 3.551 1.00 0.00 C ATOM 263 C TRP A 23 -7.743 2.896 2.766 1.00 0.00 C ATOM 264 O TRP A 23 -7.798 4.018 3.270 1.00 0.00 O ATOM 265 CB TRP A 23 -8.176 1.320 4.651 1.00 0.00 C ATOM 266 CG TRP A 23 -9.318 0.475 4.166 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.307 -0.875 3.978 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.625 0.922 3.791 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.530 -1.300 3.520 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.356 -0.215 3.395 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.252 2.171 3.756 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.680 -0.137 2.968 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.565 2.247 3.332 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.266 1.098 2.943 1.00 0.00 C ATOM 0 H TRP A 23 -5.702 1.450 4.995 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.059 0.884 2.847 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.643 0.780 5.433 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.574 2.228 5.105 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.459 -1.518 4.163 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.782 -2.265 3.308 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.719 3.061 4.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.224 -1.020 2.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.059 3.207 3.300 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.291 1.190 2.616 1.00 0.00 H new ATOM 285 N PRO A 24 -8.151 2.658 1.511 1.00 0.00 N ATOM 286 CA PRO A 24 -8.104 1.344 0.884 1.00 0.00 C ATOM 287 C PRO A 24 -6.868 1.115 0.003 1.00 0.00 C ATOM 288 O PRO A 24 -6.953 0.407 -1.001 1.00 0.00 O ATOM 289 CB PRO A 24 -9.362 1.382 0.022 1.00 0.00 C ATOM 290 CG PRO A 24 -9.505 2.818 -0.393 1.00 0.00 C ATOM 291 CD PRO A 24 -8.716 3.655 0.594 1.00 0.00 C ATOM 0 HA PRO A 24 -8.050 0.539 1.617 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.266 0.728 -0.845 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.234 1.044 0.581 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.130 2.964 -1.406 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.554 3.114 -0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.936 4.232 0.098 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.354 4.366 1.118 1.00 0.00 H new ATOM 299 N VAL A 25 -5.723 1.702 0.356 1.00 0.00 N ATOM 300 CA VAL A 25 -4.509 1.530 -0.455 1.00 0.00 C ATOM 301 C VAL A 25 -3.241 1.375 0.389 1.00 0.00 C ATOM 302 O VAL A 25 -3.049 2.056 1.391 1.00 0.00 O ATOM 303 CB VAL A 25 -4.303 2.708 -1.441 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.311 2.650 -2.580 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.395 4.047 -0.718 1.00 0.00 C ATOM 0 H VAL A 25 -5.607 2.290 1.181 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.670 0.606 -1.011 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.303 2.614 -1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.144 3.488 -3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.191 1.714 -3.125 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.321 2.707 -2.175 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.247 4.857 -1.432 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.378 4.145 -0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.626 4.098 0.053 1.00 0.00 H new ATOM 315 N CYS A 26 -2.373 0.472 -0.037 1.00 0.00 N ATOM 316 CA CYS A 26 -1.109 0.230 0.647 1.00 0.00 C ATOM 317 C CYS A 26 -0.054 1.240 0.202 1.00 0.00 C ATOM 318 O CYS A 26 0.066 1.537 -0.986 1.00 0.00 O ATOM 319 CB CYS A 26 -0.616 -1.189 0.370 1.00 0.00 C ATOM 320 SG CYS A 26 -1.731 -2.486 0.989 1.00 0.00 S ATOM 0 H CYS A 26 -2.521 -0.111 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.275 0.345 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.487 -1.316 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.366 -1.318 0.826 1.00 0.00 H new ATOM 325 N THR A 27 0.719 1.750 1.146 1.00 0.00 N ATOM 326 CA THR A 27 1.773 2.700 0.838 1.00 0.00 C ATOM 327 C THR A 27 2.899 2.580 1.848 1.00 0.00 C ATOM 328 O THR A 27 2.678 2.236 3.007 1.00 0.00 O ATOM 329 CB THR A 27 1.259 4.152 0.785 1.00 0.00 C ATOM 330 OG1 THR A 27 2.339 5.050 0.492 1.00 0.00 O ATOM 331 CG2 THR A 27 0.594 4.559 2.093 1.00 0.00 C ATOM 0 H THR A 27 0.635 1.520 2.136 1.00 0.00 H new ATOM 0 HA THR A 27 2.147 2.454 -0.156 1.00 0.00 H new ATOM 0 HB THR A 27 0.512 4.208 -0.007 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.000 5.969 0.459 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.244 5.589 2.018 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.253 3.902 2.291 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.314 4.479 2.908 1.00 0.00 H new ATOM 339 N ARG A 28 4.104 2.857 1.405 1.00 0.00 N ATOM 340 CA ARG A 28 5.263 2.775 2.272 1.00 0.00 C ATOM 341 C ARG A 28 5.651 4.157 2.754 1.00 0.00 C ATOM 342 O ARG A 28 5.862 5.067 1.954 1.00 0.00 O ATOM 343 CB ARG A 28 6.439 2.110 1.554 1.00 0.00 C ATOM 344 CG ARG A 28 7.699 2.039 2.398 1.00 0.00 C ATOM 345 CD ARG A 28 8.766 1.176 1.743 1.00 0.00 C ATOM 346 NE ARG A 28 10.037 1.215 2.476 1.00 0.00 N ATOM 347 CZ ARG A 28 10.214 0.748 3.718 1.00 0.00 C ATOM 348 NH1 ARG A 28 9.213 0.170 4.377 1.00 0.00 N ATOM 349 NH2 ARG A 28 11.405 0.855 4.300 1.00 0.00 N ATOM 0 H ARG A 28 4.310 3.142 0.448 1.00 0.00 H new ATOM 0 HA ARG A 28 5.004 2.160 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.151 1.101 1.259 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.654 2.661 0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.090 3.045 2.554 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.457 1.635 3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.413 0.146 1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.928 1.515 0.720 1.00 0.00 H new ATOM 0 HE ARG A 28 10.843 1.627 2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.298 0.079 3.936 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.361 -0.182 5.323 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.180 1.292 3.800 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.544 0.500 5.246 1.00 0.00 H new ATOM 363 N ASN A 29 5.733 4.306 4.062 1.00 0.00 N ATOM 364 CA ASN A 29 6.087 5.584 4.656 1.00 0.00 C ATOM 365 C ASN A 29 7.548 5.915 4.377 1.00 0.00 C ATOM 366 O ASN A 29 8.403 5.025 4.367 1.00 0.00 O ATOM 367 CB ASN A 29 5.838 5.574 6.170 1.00 0.00 C ATOM 368 CG ASN A 29 4.417 5.179 6.536 1.00 0.00 C ATOM 369 OD1 ASN A 29 3.994 4.048 6.301 1.00 0.00 O ATOM 370 ND2 ASN A 29 3.673 6.107 7.120 1.00 0.00 N ATOM 0 H ASN A 29 5.560 3.559 4.735 1.00 0.00 H new ATOM 0 HA ASN A 29 5.455 6.349 4.205 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.535 4.882 6.643 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.049 6.564 6.574 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.713 5.895 7.392 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.060 7.034 7.298 1.00 0.00 H new TER 377 ASN A 29