USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 30 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 VAL C :(NH2R) USER MOD Set 1.1: A 7 THR OG1 : rot 96:sc= 0.723 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.625 USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.11 (180deg=0.04) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -172:sc= 1.2 USER MOD Single : A 13 ASN : amide:sc= -6.14! K(o=-6.1!,f=0.24) USER MOD Single : A 16 THR OG1 : rot -107:sc= 0.00187 USER MOD Single : A 24 THR OG1 : rot 129:sc= -1.68! USER MOD Single : A 26 ASN : amide:sc= -0.0054 X(o=-0.0054,f=0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.099 3.255 -2.869 1.00 0.00 N ATOM 2 CA CYS A 1 5.360 1.841 -3.072 1.00 0.00 C ATOM 3 C CYS A 1 5.113 1.478 -4.524 1.00 0.00 C ATOM 4 O CYS A 1 5.925 0.818 -5.166 1.00 0.00 O ATOM 5 CB CYS A 1 4.471 1.006 -2.148 1.00 0.00 C ATOM 6 SG CYS A 1 4.588 1.471 -0.391 1.00 0.00 S ATOM 0 H3 CYS A 1 4.770 3.411 -1.895 1.00 0.00 H new ATOM 0 HA CYS A 1 6.402 1.628 -2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.435 1.104 -2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.740 -0.045 -2.254 1.00 0.00 H new ATOM 11 N GLY A 2 3.985 1.938 -5.039 1.00 0.00 N ATOM 12 CA GLY A 2 3.633 1.666 -6.413 1.00 0.00 C ATOM 13 C GLY A 2 2.728 0.463 -6.534 1.00 0.00 C ATOM 14 O GLY A 2 2.108 0.242 -7.576 1.00 0.00 O ATOM 0 H GLY A 2 3.304 2.498 -4.526 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.137 2.538 -6.840 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.540 1.498 -6.994 1.00 0.00 H new ATOM 18 N GLU A 3 2.655 -0.321 -5.469 1.00 0.00 N ATOM 19 CA GLU A 3 1.823 -1.515 -5.468 1.00 0.00 C ATOM 20 C GLU A 3 0.401 -1.218 -5.034 1.00 0.00 C ATOM 21 O GLU A 3 0.109 -0.185 -4.421 1.00 0.00 O ATOM 22 CB GLU A 3 2.382 -2.602 -4.556 1.00 0.00 C ATOM 23 CG GLU A 3 3.718 -3.153 -5.000 1.00 0.00 C ATOM 24 CD GLU A 3 4.875 -2.458 -4.319 1.00 0.00 C ATOM 25 OE1 GLU A 3 4.620 -1.522 -3.536 1.00 0.00 O ATOM 26 OE2 GLU A 3 6.032 -2.862 -4.552 1.00 0.00 O ATOM 0 H GLU A 3 3.159 -0.153 -4.598 1.00 0.00 H new ATOM 0 HA GLU A 3 1.823 -1.869 -6.499 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.484 -2.199 -3.548 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.664 -3.420 -4.501 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.759 -4.221 -4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.814 -3.042 -6.080 1.00 0.00 H new ATOM 33 N THR A 4 -0.468 -2.156 -5.350 1.00 0.00 N ATOM 34 CA THR A 4 -1.871 -2.068 -5.009 1.00 0.00 C ATOM 35 C THR A 4 -2.256 -3.221 -4.091 1.00 0.00 C ATOM 36 O THR A 4 -1.634 -4.284 -4.121 1.00 0.00 O ATOM 37 CB THR A 4 -2.752 -2.079 -6.273 1.00 0.00 C ATOM 38 OG1 THR A 4 -2.292 -3.088 -7.182 1.00 0.00 O ATOM 39 CG2 THR A 4 -2.736 -0.723 -6.962 1.00 0.00 C ATOM 0 H THR A 4 -0.218 -3.007 -5.854 1.00 0.00 H new ATOM 0 HA THR A 4 -2.037 -1.124 -4.490 1.00 0.00 H new ATOM 0 HB THR A 4 -3.776 -2.300 -5.971 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.858 -3.090 -7.982 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.366 -0.759 -7.851 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.116 0.037 -6.279 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.715 -0.474 -7.251 1.00 0.00 H new ATOM 47 N CYS A 5 -3.257 -3.007 -3.258 1.00 0.00 N ATOM 48 CA CYS A 5 -3.691 -4.026 -2.317 1.00 0.00 C ATOM 49 C CYS A 5 -5.205 -4.152 -2.290 1.00 0.00 C ATOM 50 O CYS A 5 -5.837 -3.862 -1.283 1.00 0.00 O ATOM 51 CB CYS A 5 -3.172 -3.699 -0.921 1.00 0.00 C ATOM 52 SG CYS A 5 -3.476 -1.978 -0.412 1.00 0.00 S ATOM 0 H CYS A 5 -3.786 -2.136 -3.213 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.281 -4.981 -2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.642 -4.370 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.100 -3.895 -0.886 1.00 0.00 H new ATOM 57 N PHE A 6 -5.785 -4.599 -3.396 1.00 0.00 N ATOM 58 CA PHE A 6 -7.234 -4.772 -3.483 1.00 0.00 C ATOM 59 C PHE A 6 -7.731 -5.731 -2.402 1.00 0.00 C ATOM 60 O PHE A 6 -8.875 -5.651 -1.964 1.00 0.00 O ATOM 61 CB PHE A 6 -7.643 -5.288 -4.864 1.00 0.00 C ATOM 62 CG PHE A 6 -7.486 -4.279 -5.971 1.00 0.00 C ATOM 63 CD1 PHE A 6 -6.241 -3.756 -6.290 1.00 0.00 C ATOM 64 CD2 PHE A 6 -8.590 -3.849 -6.689 1.00 0.00 C ATOM 65 CE1 PHE A 6 -6.103 -2.827 -7.304 1.00 0.00 C ATOM 66 CE2 PHE A 6 -8.458 -2.921 -7.704 1.00 0.00 C ATOM 67 CZ PHE A 6 -7.212 -2.410 -8.012 1.00 0.00 C ATOM 0 H PHE A 6 -5.278 -4.849 -4.245 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.694 -3.796 -3.326 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.046 -6.168 -5.102 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.684 -5.610 -4.826 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.370 -4.079 -5.740 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.567 -4.244 -6.452 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.128 -2.428 -7.542 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.328 -2.596 -8.256 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.106 -1.685 -8.806 1.00 0.00 H new ATOM 77 N THR A 7 -6.859 -6.632 -1.978 1.00 0.00 N ATOM 78 CA THR A 7 -7.193 -7.606 -0.953 1.00 0.00 C ATOM 79 C THR A 7 -6.906 -7.085 0.451 1.00 0.00 C ATOM 80 O THR A 7 -7.024 -7.817 1.433 1.00 0.00 O ATOM 81 CB THR A 7 -6.388 -8.885 -1.170 1.00 0.00 C ATOM 82 OG1 THR A 7 -5.024 -8.549 -1.471 1.00 0.00 O ATOM 83 CG2 THR A 7 -6.984 -9.702 -2.301 1.00 0.00 C ATOM 0 H THR A 7 -5.906 -6.708 -2.333 1.00 0.00 H new ATOM 0 HA THR A 7 -8.262 -7.803 -1.036 1.00 0.00 H new ATOM 0 HB THR A 7 -6.421 -9.483 -0.259 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.489 -8.588 -0.651 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.398 -10.610 -2.442 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.012 -9.968 -2.055 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.971 -9.115 -3.220 1.00 0.00 H new ATOM 91 N GLY A 8 -6.511 -5.825 0.533 1.00 0.00 N ATOM 92 CA GLY A 8 -6.193 -5.222 1.814 1.00 0.00 C ATOM 93 C GLY A 8 -4.919 -5.794 2.394 1.00 0.00 C ATOM 94 O GLY A 8 -4.762 -5.899 3.608 1.00 0.00 O ATOM 0 H GLY A 8 -6.404 -5.204 -0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.087 -4.144 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.016 -5.386 2.509 1.00 0.00 H new ATOM 98 N THR A 9 -4.011 -6.166 1.509 1.00 0.00 N ATOM 99 CA THR A 9 -2.739 -6.744 1.895 1.00 0.00 C ATOM 100 C THR A 9 -1.677 -6.402 0.863 1.00 0.00 C ATOM 101 O THR A 9 -1.911 -6.529 -0.339 1.00 0.00 O ATOM 102 CB THR A 9 -2.851 -8.276 2.030 1.00 0.00 C ATOM 103 OG1 THR A 9 -3.917 -8.759 1.196 1.00 0.00 O ATOM 104 CG2 THR A 9 -3.100 -8.686 3.474 1.00 0.00 C ATOM 0 H THR A 9 -4.137 -6.075 0.501 1.00 0.00 H new ATOM 0 HA THR A 9 -2.456 -6.327 2.862 1.00 0.00 H new ATOM 0 HB THR A 9 -1.906 -8.716 1.711 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.985 -9.733 1.283 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.174 -9.772 3.536 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.275 -8.342 4.097 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.030 -8.238 3.824 1.00 0.00 H new ATOM 112 N CYS A 10 -0.520 -5.958 1.324 1.00 0.00 N ATOM 113 CA CYS A 10 0.557 -5.600 0.422 1.00 0.00 C ATOM 114 C CYS A 10 1.439 -6.793 0.170 1.00 0.00 C ATOM 115 O CYS A 10 1.649 -7.636 1.042 1.00 0.00 O ATOM 116 CB CYS A 10 1.380 -4.434 0.963 1.00 0.00 C ATOM 117 SG CYS A 10 2.065 -3.381 -0.353 1.00 0.00 S ATOM 0 H CYS A 10 -0.304 -5.838 2.314 1.00 0.00 H new ATOM 0 HA CYS A 10 0.112 -5.279 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.755 -3.828 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.196 -4.823 1.572 1.00 0.00 H new ATOM 122 N TYR A 11 1.931 -6.849 -1.039 1.00 0.00 N ATOM 123 CA TYR A 11 2.791 -7.923 -1.480 1.00 0.00 C ATOM 124 C TYR A 11 4.238 -7.578 -1.175 1.00 0.00 C ATOM 125 O TYR A 11 5.084 -8.457 -1.017 1.00 0.00 O ATOM 126 CB TYR A 11 2.592 -8.143 -2.976 1.00 0.00 C ATOM 127 CG TYR A 11 1.374 -8.979 -3.319 1.00 0.00 C ATOM 128 CD1 TYR A 11 0.119 -8.664 -2.810 1.00 0.00 C ATOM 129 CD2 TYR A 11 1.483 -10.084 -4.155 1.00 0.00 C ATOM 130 CE1 TYR A 11 -0.990 -9.425 -3.122 1.00 0.00 C ATOM 131 CE2 TYR A 11 0.377 -10.850 -4.472 1.00 0.00 C ATOM 132 CZ TYR A 11 -0.856 -10.517 -3.953 1.00 0.00 C ATOM 133 OH TYR A 11 -1.958 -11.278 -4.266 1.00 0.00 O ATOM 0 H TYR A 11 1.746 -6.146 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 11 2.538 -8.842 -0.952 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.505 -7.174 -3.467 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.479 -8.628 -3.383 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.010 -7.809 -2.159 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.447 -10.348 -4.563 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.957 -9.166 -2.717 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.478 -11.706 -5.123 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.692 -12.009 -4.863 1.00 0.00 H new ATOM 143 N THR A 12 4.502 -6.288 -1.080 1.00 0.00 N ATOM 144 CA THR A 12 5.838 -5.809 -0.776 1.00 0.00 C ATOM 145 C THR A 12 5.917 -5.357 0.678 1.00 0.00 C ATOM 146 O THR A 12 4.984 -4.737 1.200 1.00 0.00 O ATOM 147 CB THR A 12 6.243 -4.653 -1.707 1.00 0.00 C ATOM 148 OG1 THR A 12 5.978 -5.021 -3.066 1.00 0.00 O ATOM 149 CG2 THR A 12 7.719 -4.315 -1.555 1.00 0.00 C ATOM 0 H THR A 12 3.808 -5.552 -1.209 1.00 0.00 H new ATOM 0 HA THR A 12 6.533 -6.633 -0.936 1.00 0.00 H new ATOM 0 HB THR A 12 5.659 -3.774 -1.435 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.355 -4.345 -3.667 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.975 -3.495 -2.225 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.920 -4.019 -0.526 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.320 -5.189 -1.805 1.00 0.00 H new ATOM 157 N ASN A 13 7.026 -5.680 1.321 1.00 0.00 N ATOM 158 CA ASN A 13 7.244 -5.322 2.719 1.00 0.00 C ATOM 159 C ASN A 13 7.496 -3.827 2.853 1.00 0.00 C ATOM 160 O ASN A 13 7.818 -3.142 1.878 1.00 0.00 O ATOM 161 CB ASN A 13 8.419 -6.110 3.305 1.00 0.00 C ATOM 162 CG ASN A 13 8.515 -6.017 4.820 1.00 0.00 C ATOM 163 OD1 ASN A 13 9.543 -6.454 5.373 1.00 0.00 O ATOM 164 ND2 ASN A 13 7.555 -5.527 5.455 1.00 0.00 N ATOM 0 H ASN A 13 7.798 -6.194 0.896 1.00 0.00 H new ATOM 0 HA ASN A 13 6.344 -5.577 3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.323 -7.157 3.018 1.00 0.00 H new ATOM 0 HB3 ASN A 13 9.347 -5.743 2.867 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.592 -5.472 6.473 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.735 -5.183 4.955 1.00 0.00 H new ATOM 171 N GLY A 14 7.353 -3.336 4.065 1.00 0.00 N ATOM 172 CA GLY A 14 7.564 -1.930 4.341 1.00 0.00 C ATOM 173 C GLY A 14 6.352 -1.081 4.004 1.00 0.00 C ATOM 174 O GLY A 14 6.275 0.083 4.398 1.00 0.00 O ATOM 0 H GLY A 14 7.090 -3.892 4.879 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.810 -1.803 5.395 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.422 -1.576 3.769 1.00 0.00 H new ATOM 178 N CYS A 15 5.407 -1.658 3.278 1.00 0.00 N ATOM 179 CA CYS A 15 4.206 -0.951 2.895 1.00 0.00 C ATOM 180 C CYS A 15 2.989 -1.587 3.540 1.00 0.00 C ATOM 181 O CYS A 15 2.980 -2.774 3.863 1.00 0.00 O ATOM 182 CB CYS A 15 4.047 -0.936 1.377 1.00 0.00 C ATOM 183 SG CYS A 15 5.433 -0.153 0.491 1.00 0.00 S ATOM 0 H CYS A 15 5.454 -2.620 2.943 1.00 0.00 H new ATOM 0 HA CYS A 15 4.292 0.078 3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.937 -1.961 1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.126 -0.411 1.124 1.00 0.00 H new ATOM 188 N THR A 16 1.972 -0.783 3.721 1.00 0.00 N ATOM 189 CA THR A 16 0.735 -1.227 4.327 1.00 0.00 C ATOM 190 C THR A 16 -0.446 -0.710 3.525 1.00 0.00 C ATOM 191 O THR A 16 -0.351 0.319 2.860 1.00 0.00 O ATOM 192 CB THR A 16 0.637 -0.786 5.804 1.00 0.00 C ATOM 193 OG1 THR A 16 -0.625 -1.172 6.363 1.00 0.00 O ATOM 194 CG2 THR A 16 0.832 0.716 5.946 1.00 0.00 C ATOM 0 H THR A 16 1.975 0.201 3.453 1.00 0.00 H new ATOM 0 HA THR A 16 0.719 -2.317 4.316 1.00 0.00 H new ATOM 0 HB THR A 16 1.435 -1.287 6.352 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.189 -0.378 6.478 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.757 0.995 6.997 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.815 0.993 5.566 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.063 1.238 5.377 1.00 0.00 H new ATOM 202 N CYS A 17 -1.538 -1.449 3.558 1.00 0.00 N ATOM 203 CA CYS A 17 -2.732 -1.093 2.808 1.00 0.00 C ATOM 204 C CYS A 17 -3.547 -0.023 3.516 1.00 0.00 C ATOM 205 O CYS A 17 -4.680 -0.258 3.929 1.00 0.00 O ATOM 206 CB CYS A 17 -3.591 -2.325 2.578 1.00 0.00 C ATOM 207 SG CYS A 17 -4.730 -2.167 1.170 1.00 0.00 S ATOM 0 H CYS A 17 -1.625 -2.308 4.101 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.408 -0.687 1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.941 -3.185 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.168 -2.529 3.480 1.00 0.00 H new ATOM 212 N ASP A 18 -2.968 1.151 3.651 1.00 0.00 N ATOM 213 CA ASP A 18 -3.665 2.261 4.305 1.00 0.00 C ATOM 214 C ASP A 18 -4.658 2.919 3.341 1.00 0.00 C ATOM 215 O ASP A 18 -5.863 2.906 3.592 1.00 0.00 O ATOM 216 CB ASP A 18 -2.687 3.299 4.870 1.00 0.00 C ATOM 217 CG ASP A 18 -1.940 2.813 6.097 1.00 0.00 C ATOM 218 OD1 ASP A 18 -2.360 1.686 6.652 1.00 0.00 O ATOM 219 OD2 ASP A 18 -0.990 3.453 6.546 1.00 0.00 O ATOM 0 H ASP A 18 -2.027 1.370 3.324 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.219 1.846 5.147 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.967 3.568 4.097 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.236 4.206 5.123 1.00 0.00 H new ATOM 224 N PRO A 19 -4.191 3.492 2.211 1.00 0.00 N ATOM 225 CA PRO A 19 -5.066 4.121 1.237 1.00 0.00 C ATOM 226 C PRO A 19 -5.520 3.137 0.170 1.00 0.00 C ATOM 227 O PRO A 19 -5.144 3.255 -0.996 1.00 0.00 O ATOM 228 CB PRO A 19 -4.178 5.194 0.634 1.00 0.00 C ATOM 229 CG PRO A 19 -2.799 4.623 0.682 1.00 0.00 C ATOM 230 CD PRO A 19 -2.786 3.571 1.769 1.00 0.00 C ATOM 0 HA PRO A 19 -5.984 4.506 1.680 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -4.475 5.424 -0.389 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.241 6.123 1.200 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.530 4.186 -0.280 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -2.067 5.403 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.433 2.612 1.391 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.126 3.853 2.589 1.00 0.00 H new ATOM 238 N TRP A 20 -6.317 2.167 0.591 1.00 0.00 N ATOM 239 CA TRP A 20 -6.842 1.131 -0.296 1.00 0.00 C ATOM 240 C TRP A 20 -7.414 1.754 -1.565 1.00 0.00 C ATOM 241 O TRP A 20 -8.054 2.807 -1.526 1.00 0.00 O ATOM 242 CB TRP A 20 -7.920 0.326 0.432 1.00 0.00 C ATOM 243 CG TRP A 20 -8.425 -0.896 -0.302 1.00 0.00 C ATOM 244 CD1 TRP A 20 -8.033 -2.191 -0.107 1.00 0.00 C ATOM 245 CD2 TRP A 20 -9.410 -0.939 -1.350 1.00 0.00 C ATOM 246 NE1 TRP A 20 -8.725 -3.028 -0.949 1.00 0.00 N ATOM 247 CE2 TRP A 20 -9.570 -2.286 -1.722 1.00 0.00 C ATOM 248 CE3 TRP A 20 -10.170 0.028 -2.007 1.00 0.00 C ATOM 249 CZ2 TRP A 20 -10.459 -2.687 -2.715 1.00 0.00 C ATOM 250 CZ3 TRP A 20 -11.049 -0.369 -2.995 1.00 0.00 C ATOM 251 CH2 TRP A 20 -11.189 -1.717 -3.339 1.00 0.00 C ATOM 0 H TRP A 20 -6.621 2.073 1.560 1.00 0.00 H new ATOM 0 HA TRP A 20 -6.028 0.463 -0.579 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.524 0.011 1.397 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.766 0.983 0.633 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -7.287 -2.510 0.606 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.623 -4.042 -0.990 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.073 1.072 -1.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.567 -3.728 -2.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.639 0.374 -3.511 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.888 -1.996 -4.113 1.00 0.00 H new ATOM 262 N PRO A 21 -7.172 1.113 -2.709 1.00 0.00 N ATOM 263 CA PRO A 21 -6.421 -0.131 -2.779 1.00 0.00 C ATOM 264 C PRO A 21 -4.940 0.090 -3.089 1.00 0.00 C ATOM 265 O PRO A 21 -4.400 -0.492 -4.029 1.00 0.00 O ATOM 266 CB PRO A 21 -7.137 -0.830 -3.931 1.00 0.00 C ATOM 267 CG PRO A 21 -7.518 0.273 -4.868 1.00 0.00 C ATOM 268 CD PRO A 21 -7.630 1.535 -4.040 1.00 0.00 C ATOM 0 HA PRO A 21 -6.404 -0.689 -1.843 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.487 -1.557 -4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.015 -1.373 -3.580 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.769 0.390 -5.651 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.464 0.050 -5.362 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.010 2.336 -4.443 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.654 1.908 -4.013 1.00 0.00 H new ATOM 276 N VAL A 22 -4.293 0.948 -2.307 1.00 0.00 N ATOM 277 CA VAL A 22 -2.875 1.267 -2.520 1.00 0.00 C ATOM 278 C VAL A 22 -2.061 1.114 -1.232 1.00 0.00 C ATOM 279 O VAL A 22 -2.569 1.320 -0.134 1.00 0.00 O ATOM 280 CB VAL A 22 -2.705 2.710 -3.064 1.00 0.00 C ATOM 281 CG1 VAL A 22 -1.257 2.997 -3.435 1.00 0.00 C ATOM 282 CG2 VAL A 22 -3.614 2.951 -4.261 1.00 0.00 C ATOM 0 H VAL A 22 -4.721 1.437 -1.521 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.499 0.557 -3.256 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.992 3.395 -2.266 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.173 4.016 -3.812 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.626 2.884 -2.553 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.933 2.297 -4.205 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.476 3.970 -4.624 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.365 2.246 -5.055 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.653 2.810 -3.963 1.00 0.00 H new ATOM 292 N CYS A 23 -0.794 0.746 -1.386 1.00 0.00 N ATOM 293 CA CYS A 23 0.116 0.564 -0.256 1.00 0.00 C ATOM 294 C CYS A 23 0.854 1.861 0.092 1.00 0.00 C ATOM 295 O CYS A 23 1.147 2.681 -0.780 1.00 0.00 O ATOM 296 CB CYS A 23 1.157 -0.503 -0.591 1.00 0.00 C ATOM 297 SG CYS A 23 0.502 -2.182 -0.865 1.00 0.00 S ATOM 0 H CYS A 23 -0.367 0.565 -2.295 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.488 0.259 0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.695 -0.192 -1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.884 -0.544 0.220 1.00 0.00 H new ATOM 302 N THR A 24 1.172 2.014 1.369 1.00 0.00 N ATOM 303 CA THR A 24 1.901 3.175 1.864 1.00 0.00 C ATOM 304 C THR A 24 3.123 2.738 2.662 1.00 0.00 C ATOM 305 O THR A 24 3.019 1.927 3.582 1.00 0.00 O ATOM 306 CB THR A 24 1.022 4.065 2.761 1.00 0.00 C ATOM 307 OG1 THR A 24 0.065 3.263 3.461 1.00 0.00 O ATOM 308 CG2 THR A 24 0.314 5.133 1.947 1.00 0.00 C ATOM 0 H THR A 24 0.932 1.337 2.093 1.00 0.00 H new ATOM 0 HA THR A 24 2.208 3.750 0.990 1.00 0.00 H new ATOM 0 HB THR A 24 1.668 4.564 3.483 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.101 3.471 4.418 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.300 5.746 2.607 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.053 5.762 1.450 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.321 4.659 1.198 1.00 0.00 H new ATOM 316 N ARG A 25 4.268 3.292 2.311 1.00 0.00 N ATOM 317 CA ARG A 25 5.510 2.992 2.990 1.00 0.00 C ATOM 318 C ARG A 25 5.883 4.177 3.854 1.00 0.00 C ATOM 319 O ARG A 25 6.123 5.267 3.338 1.00 0.00 O ATOM 320 CB ARG A 25 6.615 2.703 1.975 1.00 0.00 C ATOM 321 CG ARG A 25 7.937 2.293 2.598 1.00 0.00 C ATOM 322 CD ARG A 25 8.903 1.794 1.541 1.00 0.00 C ATOM 323 NE ARG A 25 10.193 1.408 2.110 1.00 0.00 N ATOM 324 CZ ARG A 25 11.175 0.848 1.405 1.00 0.00 C ATOM 325 NH1 ARG A 25 10.999 0.588 0.112 1.00 0.00 N ATOM 326 NH2 ARG A 25 12.329 0.543 1.993 1.00 0.00 N ATOM 0 H ARG A 25 4.361 3.962 1.548 1.00 0.00 H new ATOM 0 HA ARG A 25 5.387 2.106 3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.280 1.911 1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.774 3.592 1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.374 3.142 3.124 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.767 1.512 3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.465 0.939 1.025 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.056 2.573 0.794 1.00 0.00 H new ATOM 0 HE ARG A 25 10.350 1.577 3.104 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.113 0.817 -0.338 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.750 0.159 -0.429 1.00 0.00 H new ATOM 0 HH21 ARG A 25 12.463 0.738 2.985 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.080 0.114 1.452 1.00 0.00 H new ATOM 340 N ASN A 26 5.895 3.958 5.159 1.00 0.00 N ATOM 341 CA ASN A 26 6.209 5.004 6.133 1.00 0.00 C ATOM 342 C ASN A 26 5.223 6.166 5.970 1.00 0.00 C ATOM 343 O ASN A 26 5.588 7.337 6.000 1.00 0.00 O ATOM 344 CB ASN A 26 7.655 5.487 5.970 1.00 0.00 C ATOM 345 CG ASN A 26 8.275 5.936 7.282 1.00 0.00 C ATOM 346 OD1 ASN A 26 7.706 6.824 7.948 1.00 0.00 O ATOM 347 ND2 ASN A 26 9.335 5.384 7.649 1.00 0.00 N ATOM 0 H ASN A 26 5.688 3.051 5.578 1.00 0.00 H new ATOM 0 HA ASN A 26 6.111 4.594 7.138 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.256 4.683 5.545 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.680 6.313 5.260 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.773 5.655 8.529 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.762 4.662 7.068 1.00 0.00 H new ATOM 354 N GLY A 27 3.953 5.806 5.782 1.00 0.00 N ATOM 355 CA GLY A 27 2.902 6.793 5.608 1.00 0.00 C ATOM 356 C GLY A 27 2.995 7.551 4.296 1.00 0.00 C ATOM 357 O GLY A 27 2.492 8.667 4.182 1.00 0.00 O ATOM 0 H GLY A 27 3.633 4.838 5.747 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.934 6.295 5.663 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.942 7.504 6.433 1.00 0.00 H new ATOM 361 N LEU A 28 3.625 6.945 3.300 1.00 0.00 N ATOM 362 CA LEU A 28 3.773 7.575 1.993 1.00 0.00 C ATOM 363 C LEU A 28 3.472 6.577 0.883 1.00 0.00 C ATOM 364 O LEU A 28 4.024 5.478 0.865 1.00 0.00 O ATOM 365 CB LEU A 28 5.194 8.123 1.820 1.00 0.00 C ATOM 366 CG LEU A 28 5.590 9.248 2.780 1.00 0.00 C ATOM 367 CD1 LEU A 28 7.068 9.573 2.634 1.00 0.00 C ATOM 368 CD2 LEU A 28 4.747 10.489 2.525 1.00 0.00 C ATOM 0 H LEU A 28 4.043 6.017 3.371 1.00 0.00 H new ATOM 0 HA LEU A 28 3.063 8.400 1.932 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.899 7.301 1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.302 8.487 0.798 1.00 0.00 H new ATOM 0 HG LEU A 28 5.407 8.911 3.800 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.334 10.375 3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.660 8.687 2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.271 9.891 1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.043 11.278 3.217 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.900 10.828 1.501 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.694 10.251 2.675 1.00 0.00 H new ATOM 380 N PRO A 29 2.592 6.938 -0.061 1.00 0.00 N ATOM 381 CA PRO A 29 2.214 6.070 -1.182 1.00 0.00 C ATOM 382 C PRO A 29 3.312 5.977 -2.239 1.00 0.00 C ATOM 383 O PRO A 29 3.065 6.150 -3.430 1.00 0.00 O ATOM 384 CB PRO A 29 0.968 6.744 -1.769 1.00 0.00 C ATOM 385 CG PRO A 29 0.615 7.852 -0.828 1.00 0.00 C ATOM 386 CD PRO A 29 1.884 8.218 -0.117 1.00 0.00 C ATOM 0 HA PRO A 29 2.041 5.045 -0.853 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.168 7.130 -2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.147 6.033 -1.860 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.211 8.708 -1.369 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.150 7.533 -0.120 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.452 8.973 -0.661 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.691 8.620 0.878 1.00 0.00 H new ATOM 394 N VAL A 30 4.523 5.708 -1.787 1.00 0.00 N ATOM 395 CA VAL A 30 5.674 5.600 -2.674 1.00 0.00 C ATOM 396 C VAL A 30 6.080 4.145 -2.884 1.00 0.00 C ATOM 397 O VAL A 30 7.256 3.838 -3.067 1.00 0.00 O ATOM 398 CB VAL A 30 6.880 6.398 -2.127 1.00 0.00 C ATOM 399 CG1 VAL A 30 6.590 7.891 -2.155 1.00 0.00 C ATOM 400 CG2 VAL A 30 7.231 5.950 -0.713 1.00 0.00 C ATOM 0 H VAL A 30 4.739 5.558 -0.801 1.00 0.00 H new ATOM 0 HA VAL A 30 5.376 6.023 -3.633 1.00 0.00 H new ATOM 0 HB VAL A 30 7.737 6.199 -2.770 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.450 8.436 -1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.395 8.205 -3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.717 8.104 -1.538 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.082 6.526 -0.350 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.376 6.113 -0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.486 4.890 -0.720 1.00 0.00 H new TER 410 VAL A 30