USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, 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 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 16 THR OG1 : rot 51:sc= 0.91 USER MOD Set 1.2: A 23 THR OG1 : rot 89:sc= 0.331 USER MOD Single : A 1 CYS N :NH3+ -159:sc= 0 (180deg=-0.156) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00273 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.601 USER MOD Single : A 11 ASN : amide:sc= -0.0203 K(o=-0.02,f=-0.7) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -64:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.86 X(o=-0.86,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.529 -2.744 -2.590 1.00 0.00 N ATOM 2 CA CYS A 1 3.474 -3.558 -2.010 1.00 0.00 C ATOM 3 C CYS A 1 2.797 -4.341 -3.136 1.00 0.00 C ATOM 4 O CYS A 1 2.598 -5.550 -3.024 1.00 0.00 O ATOM 5 CB CYS A 1 2.473 -2.710 -1.223 1.00 0.00 C ATOM 6 SG CYS A 1 3.127 -1.993 0.329 1.00 0.00 S ATOM 0 H3 CYS A 1 5.216 -2.489 -1.852 1.00 0.00 H new ATOM 0 HA CYS A 1 3.904 -4.256 -1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.123 -1.899 -1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.605 -3.325 -0.985 1.00 0.00 H new ATOM 11 N GLY A 2 2.463 -3.621 -4.197 1.00 0.00 N ATOM 12 CA GLY A 2 1.813 -4.233 -5.343 1.00 0.00 C ATOM 13 C GLY A 2 0.290 -4.159 -5.214 1.00 0.00 C ATOM 14 O GLY A 2 -0.422 -4.150 -6.217 1.00 0.00 O ATOM 0 H GLY A 2 2.631 -2.619 -4.287 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.129 -3.729 -6.257 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.124 -5.274 -5.429 1.00 0.00 H new ATOM 18 N GLU A 3 -0.165 -4.108 -3.970 1.00 0.00 N ATOM 19 CA GLU A 3 -1.590 -4.036 -3.697 1.00 0.00 C ATOM 20 C GLU A 3 -2.085 -2.595 -3.841 1.00 0.00 C ATOM 21 O GLU A 3 -1.321 -1.650 -3.650 1.00 0.00 O ATOM 22 CB GLU A 3 -1.910 -4.590 -2.307 1.00 0.00 C ATOM 23 CG GLU A 3 -3.410 -4.854 -2.155 1.00 0.00 C ATOM 24 CD GLU A 3 -3.783 -5.064 -0.686 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.117 -5.905 -0.046 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.727 -4.378 -0.237 1.00 0.00 O ATOM 0 H GLU A 3 0.428 -4.115 -3.140 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.113 -4.654 -4.427 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.356 -5.514 -2.143 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.582 -3.883 -1.545 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.974 -4.014 -2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.689 -5.734 -2.734 1.00 0.00 H new ATOM 33 N THR A 4 -3.361 -2.473 -4.175 1.00 0.00 N ATOM 34 CA THR A 4 -3.968 -1.163 -4.346 1.00 0.00 C ATOM 35 C THR A 4 -5.017 -0.916 -3.261 1.00 0.00 C ATOM 36 O THR A 4 -5.831 -1.790 -2.968 1.00 0.00 O ATOM 37 CB THR A 4 -4.532 -1.086 -5.766 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.455 -2.170 -5.833 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.486 -1.421 -6.831 1.00 0.00 C ATOM 0 H THR A 4 -3.992 -3.259 -4.332 1.00 0.00 H new ATOM 0 HA THR A 4 -3.232 -0.367 -4.229 1.00 0.00 H new ATOM 0 HB THR A 4 -4.925 -0.085 -5.946 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.869 -2.193 -6.721 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.939 -1.351 -7.820 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.657 -0.717 -6.761 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.116 -2.434 -6.672 1.00 0.00 H new ATOM 47 N CYS A 5 -4.964 0.281 -2.694 1.00 0.00 N ATOM 48 CA CYS A 5 -5.900 0.655 -1.648 1.00 0.00 C ATOM 49 C CYS A 5 -7.018 1.488 -2.278 1.00 0.00 C ATOM 50 O CYS A 5 -7.312 2.589 -1.816 1.00 0.00 O ATOM 51 CB CYS A 5 -5.205 1.402 -0.508 1.00 0.00 C ATOM 52 SG CYS A 5 -4.740 3.129 -0.893 1.00 0.00 S ATOM 0 H CYS A 5 -4.287 1.004 -2.940 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.326 -0.243 -1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.863 1.403 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.306 0.853 -0.227 1.00 0.00 H new ATOM 57 N VAL A 6 -7.610 0.931 -3.324 1.00 0.00 N ATOM 58 CA VAL A 6 -8.689 1.609 -4.023 1.00 0.00 C ATOM 59 C VAL A 6 -9.836 1.875 -3.046 1.00 0.00 C ATOM 60 O VAL A 6 -10.629 2.793 -3.249 1.00 0.00 O ATOM 61 CB VAL A 6 -9.119 0.790 -5.241 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.525 1.185 -5.699 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.110 0.933 -6.383 1.00 0.00 C ATOM 0 H VAL A 6 -7.363 0.018 -3.705 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.353 2.575 -4.400 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.145 -0.259 -4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.806 0.588 -6.566 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.234 1.007 -4.891 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.537 2.242 -5.967 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.440 0.341 -7.236 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.037 1.981 -6.675 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.133 0.580 -6.052 1.00 0.00 H new ATOM 73 N GLY A 7 -9.887 1.055 -2.006 1.00 0.00 N ATOM 74 CA GLY A 7 -10.924 1.190 -0.997 1.00 0.00 C ATOM 75 C GLY A 7 -10.538 2.238 0.048 1.00 0.00 C ATOM 76 O GLY A 7 -11.403 2.911 0.606 1.00 0.00 O ATOM 0 H GLY A 7 -9.227 0.295 -1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.864 1.473 -1.472 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.090 0.229 -0.510 1.00 0.00 H new ATOM 80 N GLY A 8 -9.221 2.296 0.314 1.00 0.00 N ATOM 81 CA GLY A 8 -8.713 3.282 1.253 1.00 0.00 C ATOM 82 C GLY A 8 -7.872 2.617 2.345 1.00 0.00 C ATOM 83 O GLY A 8 -7.581 3.232 3.370 1.00 0.00 O ATOM 0 H GLY A 8 -8.516 1.686 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.110 4.018 0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.545 3.820 1.707 1.00 0.00 H new ATOM 87 N THR A 9 -7.506 1.370 2.088 1.00 0.00 N ATOM 88 CA THR A 9 -6.704 0.615 3.036 1.00 0.00 C ATOM 89 C THR A 9 -5.823 -0.398 2.302 1.00 0.00 C ATOM 90 O THR A 9 -6.025 -0.657 1.117 1.00 0.00 O ATOM 91 CB THR A 9 -7.652 -0.026 4.051 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.916 -1.136 4.559 1.00 0.00 O ATOM 93 CG2 THR A 9 -8.876 -0.661 3.390 1.00 0.00 C ATOM 0 H THR A 9 -7.750 0.863 1.237 1.00 0.00 H new ATOM 0 HA THR A 9 -6.016 1.264 3.577 1.00 0.00 H new ATOM 0 HB THR A 9 -7.978 0.727 4.769 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.456 -1.609 5.226 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.515 -1.101 4.155 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.433 0.102 2.847 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.553 -1.437 2.696 1.00 0.00 H new ATOM 101 N CYS A 10 -4.866 -0.943 3.037 1.00 0.00 N ATOM 102 CA CYS A 10 -3.954 -1.923 2.471 1.00 0.00 C ATOM 103 C CYS A 10 -4.020 -3.191 3.324 1.00 0.00 C ATOM 104 O CYS A 10 -4.127 -3.115 4.547 1.00 0.00 O ATOM 105 CB CYS A 10 -2.528 -1.376 2.370 1.00 0.00 C ATOM 106 SG CYS A 10 -2.335 0.065 1.259 1.00 0.00 S ATOM 0 H CYS A 10 -4.702 -0.725 4.020 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.256 -2.158 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.190 -1.095 3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.871 -2.174 2.024 1.00 0.00 H new ATOM 111 N ASN A 11 -3.954 -4.327 2.645 1.00 0.00 N ATOM 112 CA ASN A 11 -4.005 -5.609 3.326 1.00 0.00 C ATOM 113 C ASN A 11 -2.585 -6.043 3.696 1.00 0.00 C ATOM 114 O ASN A 11 -2.347 -6.522 4.803 1.00 0.00 O ATOM 115 CB ASN A 11 -4.608 -6.688 2.424 1.00 0.00 C ATOM 116 CG ASN A 11 -5.086 -7.886 3.246 1.00 0.00 C ATOM 117 OD1 ASN A 11 -4.738 -8.057 4.403 1.00 0.00 O ATOM 118 ND2 ASN A 11 -5.900 -8.705 2.586 1.00 0.00 N ATOM 0 H ASN A 11 -3.866 -4.386 1.631 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.625 -5.493 4.215 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.444 -6.272 1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.866 -7.015 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.273 -9.535 3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.152 -8.503 1.618 1.00 0.00 H new ATOM 125 N THR A 12 -1.678 -5.858 2.747 1.00 0.00 N ATOM 126 CA THR A 12 -0.288 -6.224 2.959 1.00 0.00 C ATOM 127 C THR A 12 0.277 -5.490 4.177 1.00 0.00 C ATOM 128 O THR A 12 -0.052 -4.328 4.413 1.00 0.00 O ATOM 129 CB THR A 12 0.479 -5.938 1.667 1.00 0.00 C ATOM 130 OG1 THR A 12 0.004 -6.924 0.755 1.00 0.00 O ATOM 131 CG2 THR A 12 1.974 -6.237 1.794 1.00 0.00 C ATOM 0 H THR A 12 -1.879 -5.460 1.830 1.00 0.00 H new ATOM 0 HA THR A 12 -0.189 -7.286 3.184 1.00 0.00 H new ATOM 0 HB THR A 12 0.341 -4.894 1.387 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.449 -6.810 -0.111 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.471 -6.017 0.849 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.403 -5.618 2.582 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.115 -7.289 2.041 1.00 0.00 H new ATOM 139 N PRO A 13 1.133 -6.210 4.931 1.00 0.00 N ATOM 140 CA PRO A 13 1.551 -5.744 6.242 1.00 0.00 C ATOM 141 C PRO A 13 2.564 -4.603 6.121 1.00 0.00 C ATOM 142 O PRO A 13 3.525 -4.699 5.358 1.00 0.00 O ATOM 143 CB PRO A 13 2.120 -6.972 6.934 1.00 0.00 C ATOM 144 CG PRO A 13 2.438 -7.962 5.826 1.00 0.00 C ATOM 145 CD PRO A 13 1.532 -7.589 4.663 1.00 0.00 C ATOM 0 HA PRO A 13 0.729 -5.323 6.820 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.015 -6.721 7.503 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.402 -7.391 7.639 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.488 -7.903 5.538 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.254 -8.986 6.152 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.056 -7.672 3.711 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.666 -8.248 4.609 1.00 0.00 H new ATOM 153 N GLY A 14 2.315 -3.549 6.885 1.00 0.00 N ATOM 154 CA GLY A 14 3.193 -2.392 6.872 1.00 0.00 C ATOM 155 C GLY A 14 3.014 -1.582 5.587 1.00 0.00 C ATOM 156 O GLY A 14 3.829 -0.714 5.277 1.00 0.00 O ATOM 0 H GLY A 14 1.518 -3.473 7.517 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.982 -1.761 7.736 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.230 -2.717 6.960 1.00 0.00 H new ATOM 160 N CYS A 15 1.943 -1.894 4.872 1.00 0.00 N ATOM 161 CA CYS A 15 1.647 -1.206 3.627 1.00 0.00 C ATOM 162 C CYS A 15 0.625 -0.105 3.918 1.00 0.00 C ATOM 163 O CYS A 15 -0.437 -0.372 4.478 1.00 0.00 O ATOM 164 CB CYS A 15 1.153 -2.174 2.550 1.00 0.00 C ATOM 165 SG CYS A 15 2.440 -3.279 1.863 1.00 0.00 S ATOM 0 H CYS A 15 1.269 -2.615 5.131 1.00 0.00 H new ATOM 0 HA CYS A 15 2.558 -0.758 3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.355 -2.786 2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.717 -1.597 1.735 1.00 0.00 H new ATOM 170 N THR A 16 0.982 1.108 3.523 1.00 0.00 N ATOM 171 CA THR A 16 0.109 2.250 3.734 1.00 0.00 C ATOM 172 C THR A 16 -0.764 2.490 2.501 1.00 0.00 C ATOM 173 O THR A 16 -0.411 2.079 1.396 1.00 0.00 O ATOM 174 CB THR A 16 0.982 3.451 4.102 1.00 0.00 C ATOM 175 OG1 THR A 16 1.773 3.675 2.939 1.00 0.00 O ATOM 176 CG2 THR A 16 2.005 3.120 5.191 1.00 0.00 C ATOM 0 H THR A 16 1.864 1.325 3.058 1.00 0.00 H new ATOM 0 HA THR A 16 -0.585 2.070 4.555 1.00 0.00 H new ATOM 0 HB THR A 16 0.347 4.271 4.438 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.192 3.715 2.151 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.598 4.007 5.414 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.485 2.795 6.092 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.661 2.322 4.843 1.00 0.00 H new ATOM 184 N CYS A 17 -1.888 3.153 2.730 1.00 0.00 N ATOM 185 CA CYS A 17 -2.814 3.452 1.651 1.00 0.00 C ATOM 186 C CYS A 17 -2.326 4.713 0.934 1.00 0.00 C ATOM 187 O CYS A 17 -2.629 5.828 1.356 1.00 0.00 O ATOM 188 CB CYS A 17 -4.248 3.605 2.162 1.00 0.00 C ATOM 189 SG CYS A 17 -5.479 4.033 0.878 1.00 0.00 S ATOM 0 H CYS A 17 -2.178 3.492 3.647 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.836 2.620 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.550 2.672 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.264 4.376 2.932 1.00 0.00 H new ATOM 194 N SER A 18 -1.579 4.494 -0.138 1.00 0.00 N ATOM 195 CA SER A 18 -1.154 5.591 -0.991 1.00 0.00 C ATOM 196 C SER A 18 -2.011 5.630 -2.258 1.00 0.00 C ATOM 197 O SER A 18 -1.512 5.393 -3.357 1.00 0.00 O ATOM 198 CB SER A 18 0.326 5.464 -1.355 1.00 0.00 C ATOM 199 OG SER A 18 0.937 6.735 -1.558 1.00 0.00 O ATOM 0 H SER A 18 -1.257 3.573 -0.436 1.00 0.00 H new ATOM 0 HA SER A 18 -1.286 6.523 -0.441 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.850 4.932 -0.561 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.427 4.865 -2.260 1.00 0.00 H new ATOM 0 HG SER A 18 0.524 7.177 -2.329 1.00 0.00 H new ATOM 205 N TRP A 19 -3.287 5.931 -2.062 1.00 0.00 N ATOM 206 CA TRP A 19 -4.244 5.880 -3.154 1.00 0.00 C ATOM 207 C TRP A 19 -3.531 6.334 -4.429 1.00 0.00 C ATOM 208 O TRP A 19 -2.642 7.183 -4.378 1.00 0.00 O ATOM 209 CB TRP A 19 -5.486 6.714 -2.833 1.00 0.00 C ATOM 210 CG TRP A 19 -6.801 6.065 -3.271 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.581 5.229 -2.573 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.461 6.234 -4.544 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.692 4.849 -3.299 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.616 5.480 -4.535 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.094 7.000 -5.664 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.499 5.417 -5.620 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.986 6.926 -6.741 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.154 6.171 -6.748 1.00 0.00 C ATOM 0 H TRP A 19 -3.680 6.211 -1.163 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.607 4.863 -3.302 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.522 6.895 -1.759 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.393 7.686 -3.317 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.368 4.894 -1.569 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.432 4.221 -2.986 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.195 7.598 -5.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.398 4.819 -5.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.750 7.495 -7.628 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.792 6.166 -7.620 1.00 0.00 H new ATOM 229 N PRO A 20 -3.959 5.735 -5.572 1.00 0.00 N ATOM 230 CA PRO A 20 -4.882 4.613 -5.528 1.00 0.00 C ATOM 231 C PRO A 20 -4.170 3.334 -5.083 1.00 0.00 C ATOM 232 O PRO A 20 -4.817 2.346 -4.741 1.00 0.00 O ATOM 233 CB PRO A 20 -5.452 4.517 -6.934 1.00 0.00 C ATOM 234 CG PRO A 20 -4.490 5.284 -7.827 1.00 0.00 C ATOM 235 CD PRO A 20 -3.578 6.107 -6.931 1.00 0.00 C ATOM 0 HA PRO A 20 -5.679 4.753 -4.798 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.535 3.478 -7.252 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.453 4.945 -6.980 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.905 4.596 -8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.038 5.931 -8.512 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.528 5.884 -7.123 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.714 7.175 -7.102 1.00 0.00 H new ATOM 243 N VAL A 21 -2.846 3.395 -5.102 1.00 0.00 N ATOM 244 CA VAL A 21 -2.039 2.213 -4.852 1.00 0.00 C ATOM 245 C VAL A 21 -1.561 2.224 -3.399 1.00 0.00 C ATOM 246 O VAL A 21 -1.844 3.162 -2.656 1.00 0.00 O ATOM 247 CB VAL A 21 -0.890 2.142 -5.859 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.266 3.052 -5.437 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.412 0.700 -6.046 1.00 0.00 C ATOM 0 H VAL A 21 -2.313 4.245 -5.287 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.632 1.309 -4.991 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.264 2.498 -6.819 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.070 2.983 -6.170 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.085 4.082 -5.379 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.637 2.740 -4.461 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.405 0.678 -6.767 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.064 0.305 -5.091 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.236 0.088 -6.413 1.00 0.00 H new ATOM 259 N CYS A 22 -0.844 1.170 -3.037 1.00 0.00 N ATOM 260 CA CYS A 22 -0.324 1.047 -1.686 1.00 0.00 C ATOM 261 C CYS A 22 1.162 1.406 -1.709 1.00 0.00 C ATOM 262 O CYS A 22 1.741 1.601 -2.777 1.00 0.00 O ATOM 263 CB CYS A 22 -0.565 -0.351 -1.113 1.00 0.00 C ATOM 264 SG CYS A 22 -2.303 -0.711 -0.670 1.00 0.00 S ATOM 0 H CYS A 22 -0.611 0.394 -3.656 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.852 1.735 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.230 -1.089 -1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.055 -0.476 -0.225 1.00 0.00 H new ATOM 269 N THR A 23 1.738 1.484 -0.518 1.00 0.00 N ATOM 270 CA THR A 23 3.147 1.817 -0.388 1.00 0.00 C ATOM 271 C THR A 23 3.758 1.090 0.811 1.00 0.00 C ATOM 272 O THR A 23 3.040 0.665 1.716 1.00 0.00 O ATOM 273 CB THR A 23 3.267 3.340 -0.302 1.00 0.00 C ATOM 274 OG1 THR A 23 2.224 3.720 0.592 1.00 0.00 O ATOM 275 CG2 THR A 23 2.901 4.031 -1.616 1.00 0.00 C ATOM 0 H THR A 23 1.255 1.322 0.366 1.00 0.00 H new ATOM 0 HA THR A 23 3.715 1.481 -1.256 1.00 0.00 H new ATOM 0 HB THR A 23 4.286 3.609 -0.022 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.558 3.697 1.513 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.003 5.110 -1.500 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.568 3.686 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.871 3.790 -1.879 1.00 0.00 H new ATOM 283 N ARG A 24 5.077 0.969 0.780 1.00 0.00 N ATOM 284 CA ARG A 24 5.793 0.301 1.854 1.00 0.00 C ATOM 285 C ARG A 24 6.980 1.152 2.310 1.00 0.00 C ATOM 286 O ARG A 24 7.895 1.415 1.532 1.00 0.00 O ATOM 287 CB ARG A 24 6.300 -1.071 1.407 1.00 0.00 C ATOM 288 CG ARG A 24 7.385 -1.589 2.353 1.00 0.00 C ATOM 289 CD ARG A 24 7.163 -3.066 2.687 1.00 0.00 C ATOM 290 NE ARG A 24 8.370 -3.626 3.334 1.00 0.00 N ATOM 291 CZ ARG A 24 8.735 -3.365 4.597 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.988 -2.552 5.356 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.846 -3.918 5.101 1.00 0.00 N ATOM 0 H ARG A 24 5.669 1.322 0.028 1.00 0.00 H new ATOM 0 HA ARG A 24 5.098 0.167 2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.470 -1.777 1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.697 -1.004 0.394 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.365 -1.460 1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.383 -1.001 3.271 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.303 -3.172 3.349 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.936 -3.623 1.778 1.00 0.00 H new ATOM 0 HE ARG A 24 8.961 -4.250 2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.141 -2.132 4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.266 -2.354 6.317 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.414 -4.538 4.524 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.124 -3.719 6.062 1.00 0.00 H new ATOM 307 N ASN A 25 6.926 1.559 3.570 1.00 0.00 N ATOM 308 CA ASN A 25 7.985 2.375 4.139 1.00 0.00 C ATOM 309 C ASN A 25 8.142 3.650 3.309 1.00 0.00 C ATOM 310 O ASN A 25 9.204 4.272 3.314 1.00 0.00 O ATOM 311 CB ASN A 25 9.322 1.632 4.121 1.00 0.00 C ATOM 312 CG ASN A 25 9.375 0.572 5.224 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.879 0.757 6.323 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.002 -0.546 4.870 1.00 0.00 N ATOM 0 H ASN A 25 6.165 1.339 4.213 1.00 0.00 H new ATOM 0 HA ASN A 25 7.715 2.608 5.169 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.466 1.159 3.150 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.138 2.342 4.254 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.090 -1.314 5.536 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.395 -0.636 3.933 1.00 0.00 H new ATOM 321 N GLY A 26 7.070 4.004 2.616 1.00 0.00 N ATOM 322 CA GLY A 26 7.075 5.194 1.783 1.00 0.00 C ATOM 323 C GLY A 26 7.674 4.897 0.407 1.00 0.00 C ATOM 324 O GLY A 26 8.152 5.803 -0.275 1.00 0.00 O ATOM 0 H GLY A 26 6.191 3.487 2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.057 5.566 1.668 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.649 5.982 2.271 1.00 0.00 H new ATOM 328 N LEU A 27 7.629 3.625 0.039 1.00 0.00 N ATOM 329 CA LEU A 27 8.161 3.198 -1.244 1.00 0.00 C ATOM 330 C LEU A 27 7.271 2.094 -1.818 1.00 0.00 C ATOM 331 O LEU A 27 6.958 1.123 -1.130 1.00 0.00 O ATOM 332 CB LEU A 27 9.630 2.794 -1.106 1.00 0.00 C ATOM 333 CG LEU A 27 10.523 3.762 -0.327 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.762 3.049 0.217 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.889 4.978 -1.182 1.00 0.00 C ATOM 0 H LEU A 27 7.232 2.876 0.607 1.00 0.00 H new ATOM 0 HA LEU A 27 8.146 4.023 -1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.674 1.820 -0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.047 2.670 -2.105 1.00 0.00 H new ATOM 0 HG LEU A 27 9.961 4.129 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.379 3.760 0.766 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.455 2.244 0.884 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.336 2.634 -0.611 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.524 5.650 -0.605 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.424 4.649 -2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.980 5.502 -1.478 1.00 0.00 H new ATOM 347 N PRO A 28 6.881 2.283 -3.097 1.00 0.00 N ATOM 348 CA PRO A 28 5.841 1.461 -3.692 1.00 0.00 C ATOM 349 C PRO A 28 6.370 0.063 -4.023 1.00 0.00 C ATOM 350 O PRO A 28 6.797 -0.193 -5.147 1.00 0.00 O ATOM 351 CB PRO A 28 5.387 2.230 -4.921 1.00 0.00 C ATOM 352 CG PRO A 28 6.507 3.209 -5.236 1.00 0.00 C ATOM 353 CD PRO A 28 7.245 3.429 -3.925 1.00 0.00 C ATOM 0 HA PRO A 28 5.004 1.287 -3.016 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.209 1.557 -5.760 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.451 2.755 -4.730 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.175 2.807 -5.998 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.109 4.147 -5.623 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.323 3.478 -4.081 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.948 4.367 -3.456 1.00 0.00 H new ATOM 361 N VAL A 29 6.322 -0.804 -3.022 1.00 0.00 N ATOM 362 CA VAL A 29 6.790 -2.169 -3.192 1.00 0.00 C ATOM 363 C VAL A 29 5.795 -3.130 -2.540 1.00 0.00 C ATOM 364 O VAL A 29 6.185 -4.174 -2.019 1.00 0.00 O ATOM 365 CB VAL A 29 8.209 -2.309 -2.636 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.179 -1.378 -3.367 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.234 -2.053 -1.128 1.00 0.00 C ATOM 0 H VAL A 29 5.966 -0.588 -2.091 1.00 0.00 H new ATOM 0 HA VAL A 29 6.843 -2.425 -4.250 1.00 0.00 H new ATOM 0 HB VAL A 29 8.537 -3.334 -2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.180 -1.497 -2.952 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.193 -1.628 -4.428 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.855 -0.345 -3.242 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.254 -2.159 -0.758 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.877 -1.044 -0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.589 -2.774 -0.626 1.00 0.00 H new TER 377 VAL A 29