USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 33:sc= 1.1 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0256 X(o=-0.026,f=-0.026) USER MOD Single : A 12 THR OG1 : rot 173:sc= -0.61 USER MOD Single : A 16 THR OG1 : rot 59:sc= 1.24 USER MOD Single : A 18 SER OG : rot 180:sc=-0.00123 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.706 F(o=-1.4,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.629 0.035 0.423 1.00 33.11 N ATOM 2 CA CYS A 1 2.326 0.114 -0.855 1.00 13.11 C ATOM 3 C CYS A 1 1.907 -1.029 -1.774 1.00 61.55 C ATOM 4 O CYS A 1 1.637 -0.822 -2.957 1.00 23.52 O ATOM 5 CB CYS A 1 3.840 0.080 -0.637 1.00 34.20 C ATOM 6 SG CYS A 1 4.390 -1.176 0.562 1.00 60.51 S ATOM 0 H3 CYS A 1 1.930 0.823 1.032 1.00 33.11 H new ATOM 0 HA CYS A 1 2.056 1.057 -1.331 1.00 13.11 H new ATOM 0 HB2 CYS A 1 4.330 -0.106 -1.593 1.00 34.20 H new ATOM 0 HB3 CYS A 1 4.169 1.061 -0.296 1.00 34.20 H new ATOM 11 N GLY A 2 1.855 -2.238 -1.222 1.00 1.35 N ATOM 12 CA GLY A 2 1.469 -3.396 -2.005 1.00 73.24 C ATOM 13 C GLY A 2 2.543 -4.466 -2.027 1.00 54.23 C ATOM 14 O GLY A 2 2.593 -5.284 -2.945 1.00 21.12 O ATOM 0 H GLY A 2 2.074 -2.435 -0.245 1.00 1.35 H new ATOM 0 HA2 GLY A 2 0.550 -3.817 -1.597 1.00 73.24 H new ATOM 0 HA3 GLY A 2 1.251 -3.084 -3.026 1.00 73.24 H new ATOM 18 N GLU A 3 3.404 -4.458 -1.015 1.00 21.22 N ATOM 19 CA GLU A 3 4.484 -5.434 -0.924 1.00 34.21 C ATOM 20 C GLU A 3 4.384 -6.237 0.370 1.00 11.22 C ATOM 21 O GLU A 3 3.410 -6.119 1.115 1.00 51.24 O ATOM 22 CB GLU A 3 5.842 -4.734 -0.999 1.00 51.12 C ATOM 23 CG GLU A 3 6.042 -3.928 -2.272 1.00 33.41 C ATOM 24 CD GLU A 3 6.543 -4.775 -3.426 1.00 34.22 C ATOM 25 OE1 GLU A 3 7.758 -5.058 -3.471 1.00 51.13 O ATOM 26 OE2 GLU A 3 5.718 -5.156 -4.283 1.00 40.54 O ATOM 0 H GLU A 3 3.375 -3.787 -0.247 1.00 21.22 H new ATOM 0 HA GLU A 3 4.391 -6.120 -1.766 1.00 34.21 H new ATOM 0 HB2 GLU A 3 5.948 -4.072 -0.139 1.00 51.12 H new ATOM 0 HB3 GLU A 3 6.631 -5.482 -0.925 1.00 51.12 H new ATOM 0 HG2 GLU A 3 5.099 -3.459 -2.553 1.00 33.41 H new ATOM 0 HG3 GLU A 3 6.753 -3.124 -2.081 1.00 33.41 H new ATOM 33 N THR A 4 5.399 -7.055 0.632 1.00 13.21 N ATOM 34 CA THR A 4 5.426 -7.878 1.834 1.00 32.51 C ATOM 35 C THR A 4 6.844 -8.012 2.378 1.00 52.35 C ATOM 36 O THR A 4 7.766 -8.381 1.650 1.00 22.13 O ATOM 37 CB THR A 4 4.857 -9.284 1.565 1.00 63.55 C ATOM 38 OG1 THR A 4 5.127 -10.144 2.678 1.00 53.40 O ATOM 39 CG2 THR A 4 5.461 -9.879 0.301 1.00 32.10 C ATOM 0 H THR A 4 6.213 -7.165 0.027 1.00 13.21 H new ATOM 0 HA THR A 4 4.802 -7.376 2.574 1.00 32.51 H new ATOM 0 HB THR A 4 3.779 -9.195 1.428 1.00 63.55 H new ATOM 0 HG1 THR A 4 5.111 -9.621 3.507 1.00 53.40 H new ATOM 0 HG21 THR A 4 5.044 -10.872 0.131 1.00 32.10 H new ATOM 0 HG22 THR A 4 5.229 -9.238 -0.550 1.00 32.10 H new ATOM 0 HG23 THR A 4 6.542 -9.954 0.415 1.00 32.10 H new ATOM 47 N CYS A 5 7.012 -7.709 3.661 1.00 75.35 N ATOM 48 CA CYS A 5 8.318 -7.795 4.303 1.00 74.44 C ATOM 49 C CYS A 5 8.373 -8.978 5.266 1.00 44.24 C ATOM 50 O CYS A 5 8.538 -8.802 6.473 1.00 72.01 O ATOM 51 CB CYS A 5 8.627 -6.498 5.052 1.00 21.01 C ATOM 52 SG CYS A 5 7.340 -6.002 6.242 1.00 4.24 S ATOM 0 H CYS A 5 6.259 -7.402 4.277 1.00 75.35 H new ATOM 0 HA CYS A 5 9.068 -7.946 3.527 1.00 74.44 H new ATOM 0 HB2 CYS A 5 9.572 -6.614 5.583 1.00 21.01 H new ATOM 0 HB3 CYS A 5 8.765 -5.696 4.327 1.00 21.01 H new ATOM 57 N VAL A 6 8.236 -10.183 4.722 1.00 33.24 N ATOM 58 CA VAL A 6 8.272 -11.395 5.532 1.00 32.21 C ATOM 59 C VAL A 6 9.548 -11.463 6.363 1.00 64.54 C ATOM 60 O VAL A 6 9.581 -12.093 7.419 1.00 3.01 O ATOM 61 CB VAL A 6 8.174 -12.658 4.656 1.00 21.43 C ATOM 62 CG1 VAL A 6 8.081 -13.904 5.524 1.00 34.21 C ATOM 63 CG2 VAL A 6 6.982 -12.563 3.716 1.00 62.22 C ATOM 0 H VAL A 6 8.099 -10.346 3.724 1.00 33.24 H new ATOM 0 HA VAL A 6 7.410 -11.356 6.198 1.00 32.21 H new ATOM 0 HB VAL A 6 9.079 -12.732 4.052 1.00 21.43 H new ATOM 0 HG11 VAL A 6 8.012 -14.786 4.888 1.00 34.21 H new ATOM 0 HG12 VAL A 6 8.969 -13.977 6.152 1.00 34.21 H new ATOM 0 HG13 VAL A 6 7.195 -13.842 6.155 1.00 34.21 H new ATOM 0 HG21 VAL A 6 6.928 -13.464 3.105 1.00 62.22 H new ATOM 0 HG22 VAL A 6 6.066 -12.465 4.299 1.00 62.22 H new ATOM 0 HG23 VAL A 6 7.096 -11.692 3.070 1.00 62.22 H new ATOM 73 N GLY A 7 10.600 -10.810 5.877 1.00 13.21 N ATOM 74 CA GLY A 7 11.865 -10.808 6.587 1.00 22.44 C ATOM 75 C GLY A 7 11.900 -9.788 7.708 1.00 71.20 C ATOM 76 O GLY A 7 12.718 -9.886 8.621 1.00 24.52 O ATOM 0 H GLY A 7 10.598 -10.282 5.004 1.00 13.21 H new ATOM 0 HA2 GLY A 7 12.049 -11.801 6.998 1.00 22.44 H new ATOM 0 HA3 GLY A 7 12.672 -10.599 5.885 1.00 22.44 H new ATOM 80 N GLY A 8 11.009 -8.804 7.638 1.00 41.51 N ATOM 81 CA GLY A 8 10.960 -7.774 8.659 1.00 15.04 C ATOM 82 C GLY A 8 11.729 -6.529 8.266 1.00 64.02 C ATOM 83 O GLY A 8 12.268 -5.826 9.121 1.00 12.54 O ATOM 0 H GLY A 8 10.320 -8.702 6.893 1.00 41.51 H new ATOM 0 HA2 GLY A 8 9.921 -7.509 8.853 1.00 15.04 H new ATOM 0 HA3 GLY A 8 11.367 -8.170 9.589 1.00 15.04 H new ATOM 87 N THR A 9 11.784 -6.255 6.966 1.00 65.20 N ATOM 88 CA THR A 9 12.497 -5.089 6.460 1.00 14.41 C ATOM 89 C THR A 9 11.723 -4.419 5.330 1.00 34.13 C ATOM 90 O THR A 9 11.654 -4.940 4.217 1.00 62.32 O ATOM 91 CB THR A 9 13.901 -5.464 5.952 1.00 24.53 C ATOM 92 OG1 THR A 9 14.486 -4.355 5.262 1.00 52.45 O ATOM 93 CG2 THR A 9 13.837 -6.669 5.025 1.00 4.31 C ATOM 0 H THR A 9 11.343 -6.825 6.244 1.00 65.20 H new ATOM 0 HA THR A 9 12.595 -4.393 7.293 1.00 14.41 H new ATOM 0 HB THR A 9 14.518 -5.720 6.813 1.00 24.53 H new ATOM 0 HG1 THR A 9 15.379 -4.602 4.944 1.00 52.45 H new ATOM 0 HG21 THR A 9 14.841 -6.915 4.679 1.00 4.31 H new ATOM 0 HG22 THR A 9 13.420 -7.520 5.563 1.00 4.31 H new ATOM 0 HG23 THR A 9 13.205 -6.436 4.168 1.00 4.31 H new ATOM 101 N CYS A 10 11.141 -3.261 5.623 1.00 12.12 N ATOM 102 CA CYS A 10 10.371 -2.519 4.632 1.00 42.10 C ATOM 103 C CYS A 10 10.430 -1.019 4.909 1.00 72.42 C ATOM 104 O CYS A 10 9.445 -0.305 4.726 1.00 31.35 O ATOM 105 CB CYS A 10 8.916 -2.991 4.627 1.00 30.35 C ATOM 106 SG CYS A 10 8.244 -3.312 2.965 1.00 34.41 S ATOM 0 H CYS A 10 11.188 -2.816 6.540 1.00 12.12 H new ATOM 0 HA CYS A 10 10.810 -2.708 3.652 1.00 42.10 H new ATOM 0 HB2 CYS A 10 8.839 -3.902 5.221 1.00 30.35 H new ATOM 0 HB3 CYS A 10 8.299 -2.238 5.117 1.00 30.35 H new ATOM 111 N ASN A 11 11.592 -0.550 5.350 1.00 2.22 N ATOM 112 CA ASN A 11 11.780 0.864 5.653 1.00 50.54 C ATOM 113 C ASN A 11 11.873 1.687 4.371 1.00 3.11 C ATOM 114 O ASN A 11 12.957 2.115 3.972 1.00 72.14 O ATOM 115 CB ASN A 11 13.043 1.064 6.493 1.00 14.43 C ATOM 116 CG ASN A 11 13.159 0.048 7.613 1.00 72.12 C ATOM 117 OD1 ASN A 11 12.415 0.099 8.592 1.00 33.02 O ATOM 118 ND2 ASN A 11 14.096 -0.882 7.472 1.00 30.31 N ATOM 0 H ASN A 11 12.418 -1.128 5.506 1.00 2.22 H new ATOM 0 HA ASN A 11 10.916 1.206 6.222 1.00 50.54 H new ATOM 0 HB2 ASN A 11 13.920 0.993 5.849 1.00 14.43 H new ATOM 0 HB3 ASN A 11 13.039 2.068 6.916 1.00 14.43 H new ATOM 0 HD21 ASN A 11 14.221 -1.593 8.193 1.00 30.31 H new ATOM 0 HD22 ASN A 11 14.690 -0.886 6.643 1.00 30.31 H new ATOM 125 N THR A 12 10.729 1.906 3.730 1.00 23.11 N ATOM 126 CA THR A 12 10.681 2.676 2.494 1.00 40.40 C ATOM 127 C THR A 12 9.865 3.951 2.672 1.00 13.33 C ATOM 128 O THR A 12 8.983 4.038 3.527 1.00 53.01 O ATOM 129 CB THR A 12 10.078 1.852 1.341 1.00 25.40 C ATOM 130 OG1 THR A 12 9.456 0.670 1.857 1.00 20.22 O ATOM 131 CG2 THR A 12 11.151 1.467 0.333 1.00 53.03 C ATOM 0 H THR A 12 9.823 1.561 4.047 1.00 23.11 H new ATOM 0 HA THR A 12 11.710 2.937 2.245 1.00 40.40 H new ATOM 0 HB THR A 12 9.331 2.465 0.837 1.00 25.40 H new ATOM 0 HG1 THR A 12 8.978 0.210 1.135 1.00 20.22 H new ATOM 0 HG21 THR A 12 10.702 0.886 -0.472 1.00 53.03 H new ATOM 0 HG22 THR A 12 11.603 2.369 -0.079 1.00 53.03 H new ATOM 0 HG23 THR A 12 11.917 0.870 0.828 1.00 53.03 H new ATOM 139 N PRO A 13 10.163 4.966 1.847 1.00 32.02 N ATOM 140 CA PRO A 13 9.466 6.255 1.894 1.00 43.10 C ATOM 141 C PRO A 13 8.025 6.153 1.407 1.00 50.22 C ATOM 142 O PRO A 13 7.748 6.313 0.219 1.00 62.02 O ATOM 143 CB PRO A 13 10.289 7.137 0.951 1.00 75.12 C ATOM 144 CG PRO A 13 10.939 6.182 0.010 1.00 11.02 C ATOM 145 CD PRO A 13 11.202 4.933 0.805 1.00 62.33 C ATOM 0 HA PRO A 13 9.395 6.644 2.910 1.00 43.10 H new ATOM 0 HB2 PRO A 13 9.656 7.847 0.420 1.00 75.12 H new ATOM 0 HB3 PRO A 13 11.030 7.719 1.499 1.00 75.12 H new ATOM 0 HG2 PRO A 13 10.293 5.973 -0.843 1.00 11.02 H new ATOM 0 HG3 PRO A 13 11.867 6.595 -0.387 1.00 11.02 H new ATOM 0 HD2 PRO A 13 11.122 4.039 0.187 1.00 62.33 H new ATOM 0 HD3 PRO A 13 12.203 4.934 1.236 1.00 62.33 H new ATOM 153 N GLY A 14 7.109 5.887 2.333 1.00 22.43 N ATOM 154 CA GLY A 14 5.707 5.769 1.978 1.00 21.51 C ATOM 155 C GLY A 14 5.186 4.354 2.137 1.00 12.12 C ATOM 156 O GLY A 14 4.040 4.064 1.793 1.00 53.34 O ATOM 0 H GLY A 14 7.313 5.751 3.323 1.00 22.43 H new ATOM 0 HA2 GLY A 14 5.119 6.442 2.603 1.00 21.51 H new ATOM 0 HA3 GLY A 14 5.568 6.090 0.946 1.00 21.51 H new ATOM 160 N CYS A 15 6.029 3.470 2.659 1.00 20.41 N ATOM 161 CA CYS A 15 5.649 2.077 2.861 1.00 32.15 C ATOM 162 C CYS A 15 6.196 1.550 4.185 1.00 2.30 C ATOM 163 O CYS A 15 7.386 1.256 4.305 1.00 1.54 O ATOM 164 CB CYS A 15 6.160 1.214 1.706 1.00 31.22 C ATOM 165 SG CYS A 15 5.703 -0.545 1.833 1.00 20.03 S ATOM 0 H CYS A 15 6.981 3.694 2.950 1.00 20.41 H new ATOM 0 HA CYS A 15 4.561 2.024 2.891 1.00 32.15 H new ATOM 0 HB2 CYS A 15 5.771 1.613 0.769 1.00 31.22 H new ATOM 0 HB3 CYS A 15 7.246 1.294 1.660 1.00 31.22 H new ATOM 170 N THR A 16 5.319 1.433 5.177 1.00 0.12 N ATOM 171 CA THR A 16 5.713 0.943 6.492 1.00 42.20 C ATOM 172 C THR A 16 5.545 -0.569 6.588 1.00 2.25 C ATOM 173 O THR A 16 4.476 -1.105 6.297 1.00 15.21 O ATOM 174 CB THR A 16 4.892 1.612 7.610 1.00 13.02 C ATOM 175 OG1 THR A 16 3.668 2.129 7.076 1.00 12.45 O ATOM 176 CG2 THR A 16 5.681 2.736 8.263 1.00 4.33 C ATOM 0 H THR A 16 4.331 1.671 5.095 1.00 0.12 H new ATOM 0 HA THR A 16 6.765 1.198 6.622 1.00 42.20 H new ATOM 0 HB THR A 16 4.669 0.860 8.367 1.00 13.02 H new ATOM 0 HG1 THR A 16 3.151 1.399 6.676 1.00 12.45 H new ATOM 0 HG21 THR A 16 5.080 3.193 9.049 1.00 4.33 H new ATOM 0 HG22 THR A 16 6.598 2.334 8.694 1.00 4.33 H new ATOM 0 HG23 THR A 16 5.931 3.488 7.514 1.00 4.33 H new ATOM 184 N CYS A 17 6.608 -1.252 7.000 1.00 72.53 N ATOM 185 CA CYS A 17 6.579 -2.704 7.135 1.00 15.33 C ATOM 186 C CYS A 17 5.392 -3.147 7.987 1.00 5.42 C ATOM 187 O CYS A 17 5.086 -2.534 9.010 1.00 4.10 O ATOM 188 CB CYS A 17 7.883 -3.205 7.758 1.00 61.24 C ATOM 189 SG CYS A 17 8.060 -5.018 7.753 1.00 23.21 S ATOM 0 H CYS A 17 7.500 -0.823 7.246 1.00 72.53 H new ATOM 0 HA CYS A 17 6.471 -3.135 6.140 1.00 15.33 H new ATOM 0 HB2 CYS A 17 8.723 -2.767 7.219 1.00 61.24 H new ATOM 0 HB3 CYS A 17 7.943 -2.847 8.786 1.00 61.24 H new ATOM 194 N SER A 18 4.729 -4.215 7.558 1.00 71.31 N ATOM 195 CA SER A 18 3.574 -4.739 8.279 1.00 44.23 C ATOM 196 C SER A 18 3.535 -6.262 8.209 1.00 62.35 C ATOM 197 O SER A 18 2.529 -6.850 7.812 1.00 21.51 O ATOM 198 CB SER A 18 2.281 -4.157 7.704 1.00 23.13 C ATOM 199 OG SER A 18 2.348 -2.744 7.628 1.00 53.40 O ATOM 0 H SER A 18 4.971 -4.735 6.715 1.00 71.31 H new ATOM 0 HA SER A 18 3.664 -4.443 9.324 1.00 44.23 H new ATOM 0 HB2 SER A 18 2.103 -4.570 6.711 1.00 23.13 H new ATOM 0 HB3 SER A 18 1.437 -4.451 8.328 1.00 23.13 H new ATOM 0 HG SER A 18 1.511 -2.396 7.256 1.00 53.40 H new ATOM 205 N TRP A 19 4.637 -6.894 8.596 1.00 21.30 N ATOM 206 CA TRP A 19 4.730 -8.350 8.577 1.00 12.23 C ATOM 207 C TRP A 19 3.383 -8.985 8.905 1.00 22.30 C ATOM 208 O TRP A 19 2.658 -8.537 9.794 1.00 63.15 O ATOM 209 CB TRP A 19 5.789 -8.827 9.573 1.00 55.30 C ATOM 210 CG TRP A 19 6.151 -10.272 9.408 1.00 13.33 C ATOM 211 CD1 TRP A 19 7.212 -10.776 8.713 1.00 62.50 C ATOM 212 CD2 TRP A 19 5.450 -11.398 9.948 1.00 50.41 C ATOM 213 NE1 TRP A 19 7.214 -12.149 8.788 1.00 54.52 N ATOM 214 CE2 TRP A 19 6.143 -12.554 9.540 1.00 24.15 C ATOM 215 CE3 TRP A 19 4.306 -11.541 10.737 1.00 32.51 C ATOM 216 CZ2 TRP A 19 5.728 -13.835 9.896 1.00 52.34 C ATOM 217 CZ3 TRP A 19 3.894 -12.813 11.088 1.00 25.14 C ATOM 218 CH2 TRP A 19 4.604 -13.946 10.669 1.00 63.03 C ATOM 0 H TRP A 19 5.478 -6.422 8.927 1.00 21.30 H new ATOM 0 HA TRP A 19 5.021 -8.658 7.573 1.00 12.23 H new ATOM 0 HB2 TRP A 19 6.686 -8.219 9.457 1.00 55.30 H new ATOM 0 HB3 TRP A 19 5.423 -8.665 10.587 1.00 55.30 H new ATOM 0 HD1 TRP A 19 7.943 -10.184 8.182 1.00 62.50 H new ATOM 0 HE1 TRP A 19 7.901 -12.766 8.354 1.00 54.52 H new ATOM 0 HE3 TRP A 19 3.754 -10.674 11.067 1.00 32.51 H new ATOM 0 HZ2 TRP A 19 6.274 -14.709 9.574 1.00 52.34 H new ATOM 0 HZ3 TRP A 19 3.010 -12.936 11.696 1.00 25.14 H new ATOM 0 HH2 TRP A 19 4.258 -14.926 10.962 1.00 63.03 H new ATOM 229 N PRO A 20 3.038 -10.055 8.172 1.00 2.44 N ATOM 230 CA PRO A 20 3.893 -10.597 7.112 1.00 53.42 C ATOM 231 C PRO A 20 3.973 -9.671 5.902 1.00 31.44 C ATOM 232 O PRO A 20 5.035 -9.509 5.301 1.00 20.24 O ATOM 233 CB PRO A 20 3.202 -11.910 6.736 1.00 54.42 C ATOM 234 CG PRO A 20 1.774 -11.708 7.112 1.00 43.44 C ATOM 235 CD PRO A 20 1.787 -10.816 8.323 1.00 61.53 C ATOM 0 HA PRO A 20 4.924 -10.722 7.443 1.00 53.42 H new ATOM 0 HB2 PRO A 20 3.305 -12.121 5.672 1.00 54.42 H new ATOM 0 HB3 PRO A 20 3.637 -12.754 7.272 1.00 54.42 H new ATOM 0 HG2 PRO A 20 1.217 -11.249 6.295 1.00 43.44 H new ATOM 0 HG3 PRO A 20 1.290 -12.659 7.333 1.00 43.44 H new ATOM 0 HD2 PRO A 20 0.917 -10.159 8.348 1.00 61.53 H new ATOM 0 HD3 PRO A 20 1.777 -11.393 9.248 1.00 61.53 H new ATOM 243 N VAL A 21 2.843 -9.066 5.550 1.00 1.12 N ATOM 244 CA VAL A 21 2.786 -8.155 4.413 1.00 20.30 C ATOM 245 C VAL A 21 3.566 -6.876 4.694 1.00 42.02 C ATOM 246 O VAL A 21 4.314 -6.793 5.669 1.00 51.13 O ATOM 247 CB VAL A 21 1.332 -7.790 4.059 1.00 3.20 C ATOM 248 CG1 VAL A 21 0.490 -9.046 3.897 1.00 41.03 C ATOM 249 CG2 VAL A 21 0.740 -6.874 5.120 1.00 61.41 C ATOM 0 H VAL A 21 1.955 -9.190 6.036 1.00 1.12 H new ATOM 0 HA VAL A 21 3.238 -8.674 3.568 1.00 20.30 H new ATOM 0 HB VAL A 21 1.331 -7.256 3.109 1.00 3.20 H new ATOM 0 HG11 VAL A 21 -0.534 -8.768 3.647 1.00 41.03 H new ATOM 0 HG12 VAL A 21 0.904 -9.661 3.098 1.00 41.03 H new ATOM 0 HG13 VAL A 21 0.495 -9.610 4.829 1.00 41.03 H new ATOM 0 HG21 VAL A 21 -0.288 -6.626 4.854 1.00 61.41 H new ATOM 0 HG22 VAL A 21 0.753 -7.380 6.086 1.00 61.41 H new ATOM 0 HG23 VAL A 21 1.330 -5.959 5.181 1.00 61.41 H new ATOM 259 N CYS A 22 3.387 -5.879 3.833 1.00 20.43 N ATOM 260 CA CYS A 22 4.074 -4.603 3.987 1.00 14.44 C ATOM 261 C CYS A 22 3.244 -3.464 3.400 1.00 31.50 C ATOM 262 O CYS A 22 2.639 -3.607 2.338 1.00 12.04 O ATOM 263 CB CYS A 22 5.444 -4.652 3.310 1.00 43.34 C ATOM 264 SG CYS A 22 6.292 -3.041 3.228 1.00 32.25 S ATOM 0 H CYS A 22 2.772 -5.931 3.021 1.00 20.43 H new ATOM 0 HA CYS A 22 4.210 -4.418 5.053 1.00 14.44 H new ATOM 0 HB2 CYS A 22 6.078 -5.357 3.848 1.00 43.34 H new ATOM 0 HB3 CYS A 22 5.324 -5.039 2.298 1.00 43.34 H new ATOM 269 N GLY A 23 3.221 -2.334 4.099 1.00 3.33 N ATOM 270 CA GLY A 23 2.464 -1.188 3.632 1.00 14.41 C ATOM 271 C GLY A 23 1.988 -0.305 4.769 1.00 52.34 C ATOM 272 O GLY A 23 2.717 0.575 5.228 1.00 30.14 O ATOM 0 H GLY A 23 3.713 -2.192 4.981 1.00 3.33 H new ATOM 0 HA2 GLY A 23 3.082 -0.600 2.954 1.00 14.41 H new ATOM 0 HA3 GLY A 23 1.603 -1.534 3.060 1.00 14.41 H new ATOM 276 N HIS A 24 0.760 -0.537 5.223 1.00 64.32 N ATOM 277 CA HIS A 24 0.187 0.245 6.312 1.00 24.04 C ATOM 278 C HIS A 24 -0.779 -0.599 7.137 1.00 32.35 C ATOM 279 O HIS A 24 -0.858 -1.816 6.967 1.00 23.11 O ATOM 280 CB HIS A 24 -0.534 1.475 5.761 1.00 74.22 C ATOM 281 CG HIS A 24 0.306 2.296 4.831 1.00 33.45 C ATOM 282 ND1 HIS A 24 0.451 2.240 3.487 1.00 22.32 N flip ATOM 283 CD2 HIS A 24 1.126 3.317 5.262 1.00 54.42 C flip ATOM 284 CE1 HIS A 24 1.346 3.220 3.133 1.00 41.24 C flip ATOM 285 NE2 HIS A 24 1.738 3.855 4.223 1.00 32.21 N flip ATOM 0 H HIS A 24 0.143 -1.260 4.853 1.00 64.32 H new ATOM 0 HA HIS A 24 1.001 0.571 6.960 1.00 24.04 H new ATOM 0 HB2 HIS A 24 -1.434 1.154 5.236 1.00 74.22 H new ATOM 0 HB3 HIS A 24 -0.856 2.100 6.594 1.00 74.22 H new ATOM 0 HD2 HIS A 24 1.249 3.628 6.289 1.00 54.42 H new ATOM 0 HE1 HIS A 24 1.675 3.436 2.127 1.00 41.24 H new ATOM 0 HE2 HIS A 24 2.401 4.629 4.256 1.00 32.21 H new ATOM 293 N PHE A 25 -1.513 0.054 8.032 1.00 4.34 N ATOM 294 CA PHE A 25 -2.473 -0.636 8.885 1.00 22.53 C ATOM 295 C PHE A 25 -3.900 -0.217 8.548 1.00 15.30 C ATOM 296 O PHE A 25 -4.822 -1.032 8.580 1.00 55.12 O ATOM 297 CB PHE A 25 -2.179 -0.347 10.359 1.00 63.23 C ATOM 298 CG PHE A 25 -0.858 0.332 10.584 1.00 14.53 C ATOM 299 CD1 PHE A 25 -0.766 1.715 10.580 1.00 73.01 C ATOM 300 CD2 PHE A 25 0.290 -0.411 10.801 1.00 24.02 C ATOM 301 CE1 PHE A 25 0.448 2.343 10.786 1.00 35.34 C ATOM 302 CE2 PHE A 25 1.507 0.211 11.009 1.00 41.23 C ATOM 303 CZ PHE A 25 1.585 1.590 11.002 1.00 4.03 C ATOM 0 H PHE A 25 -1.461 1.061 8.185 1.00 4.34 H new ATOM 0 HA PHE A 25 -2.376 -1.707 8.706 1.00 22.53 H new ATOM 0 HB2 PHE A 25 -2.974 0.279 10.764 1.00 63.23 H new ATOM 0 HB3 PHE A 25 -2.196 -1.284 10.915 1.00 63.23 H new ATOM 0 HD1 PHE A 25 -1.653 2.309 10.414 1.00 73.01 H new ATOM 0 HD2 PHE A 25 0.234 -1.490 10.808 1.00 24.02 H new ATOM 0 HE1 PHE A 25 0.507 3.421 10.778 1.00 35.34 H new ATOM 0 HE2 PHE A 25 2.395 -0.380 11.177 1.00 41.23 H new ATOM 0 HZ PHE A 25 2.534 2.079 11.165 1.00 4.03 H new ATOM 313 N ARG A 26 -4.075 1.061 8.226 1.00 63.23 N ATOM 314 CA ARG A 26 -5.389 1.590 7.884 1.00 15.23 C ATOM 315 C ARG A 26 -5.806 1.149 6.484 1.00 13.32 C ATOM 316 O ARG A 26 -6.901 0.621 6.290 1.00 61.14 O ATOM 317 CB ARG A 26 -5.386 3.118 7.970 1.00 63.44 C ATOM 318 CG ARG A 26 -6.358 3.673 8.998 1.00 63.41 C ATOM 319 CD ARG A 26 -6.838 5.064 8.616 1.00 0.13 C ATOM 320 NE ARG A 26 -8.295 5.166 8.640 1.00 63.11 N ATOM 321 CZ ARG A 26 -9.005 5.282 9.756 1.00 33.22 C ATOM 322 NH1 ARG A 26 -8.396 5.311 10.934 1.00 73.24 N ATOM 323 NH2 ARG A 26 -10.328 5.369 9.696 1.00 1.41 N ATOM 0 H ARG A 26 -3.322 1.749 8.195 1.00 63.23 H new ATOM 0 HA ARG A 26 -6.109 1.194 8.600 1.00 15.23 H new ATOM 0 HB2 ARG A 26 -4.379 3.458 8.214 1.00 63.44 H new ATOM 0 HB3 ARG A 26 -5.632 3.529 6.991 1.00 63.44 H new ATOM 0 HG2 ARG A 26 -7.214 3.004 9.090 1.00 63.41 H new ATOM 0 HG3 ARG A 26 -5.875 3.709 9.975 1.00 63.41 H new ATOM 0 HD2 ARG A 26 -6.412 5.796 9.302 1.00 0.13 H new ATOM 0 HD3 ARG A 26 -6.474 5.312 7.619 1.00 0.13 H new ATOM 0 HE ARG A 26 -8.794 5.147 7.751 1.00 63.11 H new ATOM 0 HH11 ARG A 26 -7.379 5.244 10.984 1.00 73.24 H new ATOM 0 HH12 ARG A 26 -8.944 5.400 11.789 1.00 73.24 H new ATOM 0 HH21 ARG A 26 -10.800 5.347 8.792 1.00 1.41 H new ATOM 0 HH22 ARG A 26 -10.873 5.458 10.554 1.00 1.41 H new ATOM 337 N TRP A 27 -4.927 1.371 5.514 1.00 71.21 N ATOM 338 CA TRP A 27 -5.204 0.997 4.132 1.00 73.23 C ATOM 339 C TRP A 27 -4.644 -0.386 3.819 1.00 21.31 C ATOM 340 O TRP A 27 -5.395 -1.341 3.623 1.00 2.12 O ATOM 341 CB TRP A 27 -4.610 2.030 3.173 1.00 22.02 C ATOM 342 CG TRP A 27 -4.902 3.445 3.570 1.00 51.51 C ATOM 343 CD1 TRP A 27 -6.131 3.994 3.804 1.00 43.14 C ATOM 344 CD2 TRP A 27 -3.947 4.492 3.777 1.00 32.11 C ATOM 345 NE1 TRP A 27 -5.997 5.319 4.144 1.00 70.34 N ATOM 346 CE2 TRP A 27 -4.668 5.648 4.135 1.00 5.24 C ATOM 347 CE3 TRP A 27 -2.554 4.564 3.697 1.00 41.30 C ATOM 348 CZ2 TRP A 27 -4.040 6.860 4.411 1.00 0.20 C ATOM 349 CZ3 TRP A 27 -1.933 5.768 3.971 1.00 63.05 C ATOM 350 CH2 TRP A 27 -2.675 6.902 4.325 1.00 41.42 C ATOM 0 H TRP A 27 -4.017 1.808 5.659 1.00 71.21 H new ATOM 0 HA TRP A 27 -6.286 0.969 4.000 1.00 73.23 H new ATOM 0 HB2 TRP A 27 -3.530 1.890 3.122 1.00 22.02 H new ATOM 0 HB3 TRP A 27 -5.002 1.853 2.171 1.00 22.02 H new ATOM 0 HD1 TRP A 27 -7.070 3.465 3.732 1.00 43.14 H new ATOM 0 HE1 TRP A 27 -6.763 5.954 4.367 1.00 70.34 H new ATOM 0 HE3 TRP A 27 -1.973 3.695 3.426 1.00 41.30 H new ATOM 0 HZ2 TRP A 27 -4.610 7.736 4.683 1.00 0.20 H new ATOM 0 HZ3 TRP A 27 -0.857 5.836 3.911 1.00 63.05 H new ATOM 0 HH2 TRP A 27 -2.160 7.828 4.534 1.00 41.42 H new ATOM 361 N GLY A 28 -3.319 -0.487 3.774 1.00 22.33 N ATOM 362 CA GLY A 28 -2.681 -1.758 3.485 1.00 31.41 C ATOM 363 C GLY A 28 -1.982 -1.763 2.140 1.00 24.53 C ATOM 364 O GLY A 28 -1.993 -2.769 1.430 1.00 11.10 O ATOM 0 H GLY A 28 -2.676 0.289 3.933 1.00 22.33 H new ATOM 0 HA2 GLY A 28 -1.957 -1.984 4.268 1.00 31.41 H new ATOM 0 HA3 GLY A 28 -3.430 -2.550 3.505 1.00 31.41 H new ATOM 368 N VAL A 29 -1.372 -0.636 1.788 1.00 25.21 N ATOM 369 CA VAL A 29 -0.664 -0.514 0.519 1.00 31.01 C ATOM 370 C VAL A 29 0.496 0.469 0.629 1.00 52.21 C ATOM 371 O VAL A 29 0.319 1.675 0.460 1.00 13.51 O ATOM 372 CB VAL A 29 -1.608 -0.054 -0.608 1.00 0.33 C ATOM 373 CG1 VAL A 29 -2.490 -1.204 -1.069 1.00 10.11 C ATOM 374 CG2 VAL A 29 -2.452 1.125 -0.147 1.00 32.24 C ATOM 0 H VAL A 29 -1.354 0.206 2.364 1.00 25.21 H new ATOM 0 HA VAL A 29 -0.276 -1.503 0.277 1.00 31.01 H new ATOM 0 HB VAL A 29 -1.004 0.270 -1.455 1.00 0.33 H new ATOM 0 HG11 VAL A 29 -3.150 -0.860 -1.865 1.00 10.11 H new ATOM 0 HG12 VAL A 29 -1.865 -2.016 -1.441 1.00 10.11 H new ATOM 0 HG13 VAL A 29 -3.088 -1.562 -0.231 1.00 10.11 H new ATOM 0 HG21 VAL A 29 -3.113 1.437 -0.955 1.00 32.24 H new ATOM 0 HG22 VAL A 29 -3.049 0.830 0.716 1.00 32.24 H new ATOM 0 HG23 VAL A 29 -1.800 1.954 0.129 1.00 32.24 H new TER 384 VAL A 29