USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 18 SER OG : rot -157:sc= 1.06 USER MOD Set 1.2: A 23 THR OG1 : rot -110:sc= 0.951 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 12 THR OG1 : rot -170:sc= -0.0714 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0503 F(o=-1.9!,f=-0.05) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 1.030 -0.119 -4.230 1.00 0.00 N ATOM 19 CA GLU A 3 0.354 -0.931 -3.230 1.00 0.00 C ATOM 20 C GLU A 3 -0.870 -0.213 -2.679 1.00 0.00 C ATOM 21 O GLU A 3 -0.773 0.889 -2.129 1.00 0.00 O ATOM 22 CB GLU A 3 1.301 -1.306 -2.092 1.00 0.00 C ATOM 23 CG GLU A 3 0.821 -2.507 -1.296 1.00 0.00 C ATOM 24 CD GLU A 3 1.865 -3.046 -0.338 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.923 -2.406 -0.175 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.628 -4.117 0.255 1.00 0.00 O ATOM 0 HA GLU A 3 0.026 -1.848 -3.720 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.288 -1.519 -2.503 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.412 -0.453 -1.422 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.070 -2.229 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.528 -3.298 -1.986 1.00 0.00 H new ATOM 33 N THR A 4 -2.019 -0.851 -2.819 1.00 0.00 N ATOM 34 CA THR A 4 -3.258 -0.291 -2.329 1.00 0.00 C ATOM 35 C THR A 4 -3.748 -1.059 -1.113 1.00 0.00 C ATOM 36 O THR A 4 -3.462 -2.243 -0.955 1.00 0.00 O ATOM 37 CB THR A 4 -4.355 -0.285 -3.405 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.465 -1.579 -4.011 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.065 0.760 -4.474 1.00 0.00 C ATOM 0 H THR A 4 -2.116 -1.761 -3.270 1.00 0.00 H new ATOM 0 HA THR A 4 -3.050 0.742 -2.051 1.00 0.00 H new ATOM 0 HB THR A 4 -5.299 -0.033 -2.921 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.168 -1.562 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.856 0.743 -5.223 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.021 1.748 -4.015 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.110 0.538 -4.950 1.00 0.00 H new ATOM 47 N CYS A 5 -4.491 -0.382 -0.259 1.00 0.00 N ATOM 48 CA CYS A 5 -5.021 -1.007 0.942 1.00 0.00 C ATOM 49 C CYS A 5 -6.540 -0.961 0.916 1.00 0.00 C ATOM 50 O CYS A 5 -7.183 -0.693 1.923 1.00 0.00 O ATOM 51 CB CYS A 5 -4.488 -0.308 2.201 1.00 0.00 C ATOM 52 SG CYS A 5 -4.744 -1.250 3.742 1.00 0.00 S ATOM 0 H CYS A 5 -4.742 0.600 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.694 -2.047 0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.422 -0.121 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.973 0.663 2.297 1.00 0.00 H new ATOM 57 N VAL A 6 -7.105 -1.221 -0.254 1.00 0.00 N ATOM 58 CA VAL A 6 -8.554 -1.205 -0.426 1.00 0.00 C ATOM 59 C VAL A 6 -9.212 -2.276 0.441 1.00 0.00 C ATOM 60 O VAL A 6 -10.262 -2.047 1.038 1.00 0.00 O ATOM 61 CB VAL A 6 -8.955 -1.420 -1.901 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.455 -1.237 -2.088 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.183 -0.476 -2.811 1.00 0.00 C ATOM 0 H VAL A 6 -6.583 -1.446 -1.101 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.903 -0.221 -0.114 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.701 -2.444 -2.174 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.713 -1.394 -3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.989 -1.959 -1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.738 -0.227 -1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.481 -0.644 -3.846 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.400 0.555 -2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.114 -0.662 -2.706 1.00 0.00 H new ATOM 73 N GLY A 7 -8.573 -3.437 0.512 1.00 0.00 N ATOM 74 CA GLY A 7 -9.093 -4.532 1.312 1.00 0.00 C ATOM 75 C GLY A 7 -8.685 -4.439 2.765 1.00 0.00 C ATOM 76 O GLY A 7 -8.852 -5.386 3.531 1.00 0.00 O ATOM 0 H GLY A 7 -7.699 -3.641 0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.181 -4.541 1.244 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.740 -5.477 0.900 1.00 0.00 H new ATOM 80 N GLY A 8 -8.144 -3.293 3.132 1.00 0.00 N ATOM 81 CA GLY A 8 -7.702 -3.064 4.497 1.00 0.00 C ATOM 82 C GLY A 8 -6.495 -3.899 4.864 1.00 0.00 C ATOM 83 O GLY A 8 -6.199 -4.103 6.040 1.00 0.00 O ATOM 0 H GLY A 8 -7.999 -2.503 2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.462 -2.009 4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.518 -3.291 5.183 1.00 0.00 H new ATOM 87 N THR A 9 -5.800 -4.376 3.848 1.00 0.00 N ATOM 88 CA THR A 9 -4.615 -5.195 4.028 1.00 0.00 C ATOM 89 C THR A 9 -3.651 -5.015 2.861 1.00 0.00 C ATOM 90 O THR A 9 -4.077 -4.816 1.722 1.00 0.00 O ATOM 91 CB THR A 9 -4.976 -6.688 4.160 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.171 -6.970 3.416 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.169 -7.086 5.616 1.00 0.00 C ATOM 0 H THR A 9 -6.042 -4.206 2.872 1.00 0.00 H new ATOM 0 HA THR A 9 -4.135 -4.867 4.950 1.00 0.00 H new ATOM 0 HB THR A 9 -4.148 -7.271 3.757 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.394 -7.920 3.503 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.423 -8.145 5.673 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.247 -6.903 6.168 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.976 -6.496 6.051 1.00 0.00 H new ATOM 101 N CYS A 10 -2.360 -5.090 3.152 1.00 0.00 N ATOM 102 CA CYS A 10 -1.331 -4.950 2.131 1.00 0.00 C ATOM 103 C CYS A 10 -0.702 -6.299 1.839 1.00 0.00 C ATOM 104 O CYS A 10 -0.956 -7.283 2.539 1.00 0.00 O ATOM 105 CB CYS A 10 -0.250 -3.963 2.569 1.00 0.00 C ATOM 106 SG CYS A 10 -0.892 -2.346 3.111 1.00 0.00 S ATOM 0 H CYS A 10 -1.999 -5.248 4.093 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.803 -4.564 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.322 -4.406 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.442 -3.808 1.741 1.00 0.00 H new ATOM 111 N ASN A 11 0.129 -6.331 0.819 1.00 0.00 N ATOM 112 CA ASN A 11 0.819 -7.545 0.428 1.00 0.00 C ATOM 113 C ASN A 11 2.212 -7.564 1.025 1.00 0.00 C ATOM 114 O ASN A 11 2.771 -8.626 1.302 1.00 0.00 O ATOM 115 CB ASN A 11 0.905 -7.667 -1.098 1.00 0.00 C ATOM 116 CG ASN A 11 -0.434 -7.978 -1.741 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.367 -7.181 -1.693 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.537 -9.149 -2.354 1.00 0.00 N ATOM 0 H ASN A 11 0.346 -5.521 0.239 1.00 0.00 H new ATOM 0 HA ASN A 11 0.250 -8.394 0.806 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.293 -6.736 -1.511 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.617 -8.451 -1.355 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.413 -9.413 -2.806 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.259 -9.786 -2.374 1.00 0.00 H new ATOM 125 N THR A 12 2.772 -6.379 1.214 1.00 0.00 N ATOM 126 CA THR A 12 4.105 -6.255 1.771 1.00 0.00 C ATOM 127 C THR A 12 4.068 -6.407 3.294 1.00 0.00 C ATOM 128 O THR A 12 3.330 -5.702 3.983 1.00 0.00 O ATOM 129 CB THR A 12 4.744 -4.905 1.392 1.00 0.00 C ATOM 130 OG1 THR A 12 4.495 -4.618 0.012 1.00 0.00 O ATOM 131 CG2 THR A 12 6.247 -4.934 1.624 1.00 0.00 C ATOM 0 H THR A 12 2.322 -5.492 0.989 1.00 0.00 H new ATOM 0 HA THR A 12 4.716 -7.054 1.350 1.00 0.00 H new ATOM 0 HB THR A 12 4.300 -4.133 2.021 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.031 -3.845 -0.263 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.676 -3.970 1.349 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.449 -5.135 2.676 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.694 -5.718 1.013 1.00 0.00 H new ATOM 139 N PRO A 13 4.857 -7.346 3.837 1.00 0.00 N ATOM 140 CA PRO A 13 4.909 -7.606 5.278 1.00 0.00 C ATOM 141 C PRO A 13 5.356 -6.391 6.085 1.00 0.00 C ATOM 142 O PRO A 13 6.313 -5.700 5.724 1.00 0.00 O ATOM 143 CB PRO A 13 5.936 -8.735 5.414 1.00 0.00 C ATOM 144 CG PRO A 13 6.015 -9.353 4.062 1.00 0.00 C ATOM 145 CD PRO A 13 5.748 -8.245 3.085 1.00 0.00 C ATOM 0 HA PRO A 13 3.922 -7.858 5.667 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.906 -8.350 5.729 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.624 -9.463 6.163 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.997 -9.795 3.892 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.282 -10.153 3.955 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.667 -7.743 2.784 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.274 -8.615 2.176 1.00 0.00 H new ATOM 153 N GLY A 14 4.659 -6.148 7.185 1.00 0.00 N ATOM 154 CA GLY A 14 4.979 -5.033 8.057 1.00 0.00 C ATOM 155 C GLY A 14 4.715 -3.678 7.426 1.00 0.00 C ATOM 156 O GLY A 14 5.417 -2.708 7.713 1.00 0.00 O ATOM 0 H GLY A 14 3.866 -6.711 7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.395 -5.119 8.973 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.029 -5.094 8.342 1.00 0.00 H new ATOM 160 N ALA A 15 3.701 -3.605 6.579 1.00 0.00 N ATOM 161 CA ALA A 15 3.342 -2.355 5.927 1.00 0.00 C ATOM 162 C ALA A 15 2.147 -1.726 6.632 1.00 0.00 C ATOM 163 O ALA A 15 1.276 -2.433 7.143 1.00 0.00 O ATOM 164 CB ALA A 15 3.034 -2.583 4.455 1.00 0.00 C ATOM 0 H ALA A 15 3.111 -4.398 6.326 1.00 0.00 H new ATOM 0 HA ALA A 15 4.189 -1.672 5.992 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.768 -1.635 3.988 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.912 -2.998 3.960 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.201 -3.280 4.361 1.00 0.00 H new ATOM 170 N THR A 16 2.107 -0.409 6.654 1.00 0.00 N ATOM 171 CA THR A 16 1.021 0.319 7.283 1.00 0.00 C ATOM 172 C THR A 16 -0.093 0.569 6.272 1.00 0.00 C ATOM 173 O THR A 16 0.158 0.686 5.073 1.00 0.00 O ATOM 174 CB THR A 16 1.516 1.662 7.843 1.00 0.00 C ATOM 175 OG1 THR A 16 2.868 1.519 8.307 1.00 0.00 O ATOM 176 CG2 THR A 16 0.634 2.132 8.990 1.00 0.00 C ATOM 0 H THR A 16 2.823 0.186 6.238 1.00 0.00 H new ATOM 0 HA THR A 16 0.638 -0.284 8.107 1.00 0.00 H new ATOM 0 HB THR A 16 1.472 2.405 7.046 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.184 2.376 8.662 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.006 3.084 9.368 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.389 2.257 8.635 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.652 1.392 9.790 1.00 0.00 H new ATOM 184 N CYS A 17 -1.319 0.646 6.750 1.00 0.00 N ATOM 185 CA CYS A 17 -2.453 0.879 5.873 1.00 0.00 C ATOM 186 C CYS A 17 -2.848 2.350 5.869 1.00 0.00 C ATOM 187 O CYS A 17 -2.875 3.006 6.910 1.00 0.00 O ATOM 188 CB CYS A 17 -3.647 0.015 6.279 1.00 0.00 C ATOM 189 SG CYS A 17 -5.084 0.162 5.163 1.00 0.00 S ATOM 0 H CYS A 17 -1.557 0.551 7.737 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.151 0.599 4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.332 -1.028 6.314 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.954 0.289 7.288 1.00 0.00 H new ATOM 194 N SER A 18 -3.151 2.851 4.687 1.00 0.00 N ATOM 195 CA SER A 18 -3.553 4.230 4.493 1.00 0.00 C ATOM 196 C SER A 18 -4.599 4.274 3.398 1.00 0.00 C ATOM 197 O SER A 18 -4.363 4.836 2.334 1.00 0.00 O ATOM 198 CB SER A 18 -2.338 5.083 4.127 1.00 0.00 C ATOM 199 OG SER A 18 -1.375 5.055 5.170 1.00 0.00 O ATOM 0 H SER A 18 -3.125 2.306 3.825 1.00 0.00 H new ATOM 0 HA SER A 18 -3.976 4.635 5.412 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.892 4.713 3.203 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.651 6.110 3.941 1.00 0.00 H new ATOM 0 HG SER A 18 -0.803 5.849 5.109 1.00 0.00 H new ATOM 205 N TRP A 19 -5.731 3.619 3.675 1.00 0.00 N ATOM 206 CA TRP A 19 -6.846 3.495 2.733 1.00 0.00 C ATOM 207 C TRP A 19 -6.989 4.725 1.838 1.00 0.00 C ATOM 208 O TRP A 19 -7.047 5.857 2.318 1.00 0.00 O ATOM 209 CB TRP A 19 -8.157 3.256 3.488 1.00 0.00 C ATOM 210 CG TRP A 19 -9.155 2.468 2.693 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.314 1.114 2.698 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.113 2.978 1.758 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.309 0.750 1.825 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.818 1.876 1.239 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.444 4.259 1.314 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.832 2.016 0.296 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.452 4.400 0.378 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.136 3.283 -0.122 1.00 0.00 C ATOM 0 H TRP A 19 -5.900 3.156 4.568 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.627 2.641 2.092 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.944 2.729 4.418 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.594 4.217 3.759 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.740 0.427 3.302 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.618 -0.205 1.643 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.922 5.125 1.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.359 1.157 -0.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.717 5.386 0.027 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.919 3.425 -0.852 1.00 0.00 H new ATOM 229 N PRO A 20 -7.030 4.510 0.513 1.00 0.00 N ATOM 230 CA PRO A 20 -6.965 3.183 -0.090 1.00 0.00 C ATOM 231 C PRO A 20 -5.568 2.776 -0.564 1.00 0.00 C ATOM 232 O PRO A 20 -5.433 2.053 -1.550 1.00 0.00 O ATOM 233 CB PRO A 20 -7.883 3.363 -1.284 1.00 0.00 C ATOM 234 CG PRO A 20 -7.661 4.779 -1.726 1.00 0.00 C ATOM 235 CD PRO A 20 -7.167 5.547 -0.517 1.00 0.00 C ATOM 0 HA PRO A 20 -7.236 2.397 0.615 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.641 2.658 -2.079 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.925 3.192 -1.012 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.931 4.821 -2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.585 5.213 -2.108 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.217 6.043 -0.717 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.873 6.321 -0.216 1.00 0.00 H new ATOM 243 N VAL A 21 -4.535 3.221 0.131 1.00 0.00 N ATOM 244 CA VAL A 21 -3.161 2.878 -0.254 1.00 0.00 C ATOM 245 C VAL A 21 -2.353 2.344 0.921 1.00 0.00 C ATOM 246 O VAL A 21 -2.793 2.399 2.063 1.00 0.00 O ATOM 247 CB VAL A 21 -2.401 4.073 -0.874 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.913 4.369 -2.276 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.506 5.311 0.003 1.00 0.00 C ATOM 0 H VAL A 21 -4.611 3.815 0.957 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.263 2.097 -1.007 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.349 3.797 -0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.364 5.213 -2.693 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.768 3.494 -2.909 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.975 4.612 -2.232 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.961 6.133 -0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.554 5.589 0.117 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.078 5.100 0.983 1.00 0.00 H new ATOM 259 N CYS A 22 -1.176 1.819 0.634 1.00 0.00 N ATOM 260 CA CYS A 22 -0.309 1.281 1.670 1.00 0.00 C ATOM 261 C CYS A 22 0.878 2.204 1.903 1.00 0.00 C ATOM 262 O CYS A 22 1.338 2.878 0.982 1.00 0.00 O ATOM 263 CB CYS A 22 0.154 -0.126 1.300 1.00 0.00 C ATOM 264 SG CYS A 22 -1.190 -1.356 1.362 1.00 0.00 S ATOM 0 H CYS A 22 -0.796 1.753 -0.310 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.874 1.217 2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.579 -0.111 0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.950 -0.431 1.979 1.00 0.00 H new ATOM 269 N THR A 23 1.358 2.247 3.136 1.00 0.00 N ATOM 270 CA THR A 23 2.482 3.096 3.493 1.00 0.00 C ATOM 271 C THR A 23 3.451 2.351 4.401 1.00 0.00 C ATOM 272 O THR A 23 3.146 1.276 4.907 1.00 0.00 O ATOM 273 CB THR A 23 2.020 4.382 4.214 1.00 0.00 C ATOM 274 OG1 THR A 23 1.159 4.047 5.311 1.00 0.00 O ATOM 275 CG2 THR A 23 1.290 5.321 3.267 1.00 0.00 C ATOM 0 H THR A 23 0.983 1.699 3.911 1.00 0.00 H new ATOM 0 HA THR A 23 2.979 3.371 2.562 1.00 0.00 H new ATOM 0 HB THR A 23 2.909 4.892 4.584 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.243 4.328 5.106 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.980 6.215 3.808 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.955 5.604 2.451 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.411 4.819 2.862 1.00 0.00 H new ATOM 283 N ARG A 24 4.618 2.929 4.606 1.00 0.00 N ATOM 284 CA ARG A 24 5.625 2.335 5.458 1.00 0.00 C ATOM 285 C ARG A 24 6.476 3.435 6.069 1.00 0.00 C ATOM 286 O ARG A 24 7.100 4.209 5.349 1.00 0.00 O ATOM 287 CB ARG A 24 6.500 1.367 4.660 1.00 0.00 C ATOM 288 CG ARG A 24 7.546 0.656 5.501 1.00 0.00 C ATOM 289 CD ARG A 24 8.446 -0.215 4.642 1.00 0.00 C ATOM 290 NE ARG A 24 7.734 -1.380 4.116 1.00 0.00 N ATOM 291 CZ ARG A 24 7.398 -2.441 4.850 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.815 -2.546 6.108 1.00 0.00 N ATOM 293 NH2 ARG A 24 6.668 -3.409 4.318 1.00 0.00 N ATOM 0 H ARG A 24 4.892 3.818 4.189 1.00 0.00 H new ATOM 0 HA ARG A 24 5.136 1.772 6.253 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.862 0.623 4.184 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.000 1.916 3.862 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.149 1.392 6.034 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.054 0.042 6.255 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.840 0.375 3.814 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.301 -0.547 5.232 1.00 0.00 H new ATOM 0 HE ARG A 24 7.479 -1.380 3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.395 -1.813 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.555 -3.360 6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.363 -3.343 3.347 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.411 -4.221 4.879 1.00 0.00 H new ATOM 307 N ASN A 25 6.481 3.505 7.397 1.00 0.00 N ATOM 308 CA ASN A 25 7.251 4.520 8.125 1.00 0.00 C ATOM 309 C ASN A 25 6.843 5.932 7.708 1.00 0.00 C ATOM 310 O ASN A 25 7.674 6.834 7.632 1.00 0.00 O ATOM 311 CB ASN A 25 8.759 4.316 7.910 1.00 0.00 C ATOM 312 CG ASN A 25 9.307 3.095 8.633 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.561 2.580 9.601 1.00 0.00 O flip ATOM 314 ND2 ASN A 25 10.405 2.630 8.340 1.00 0.00 N flip ATOM 0 H ASN A 25 5.958 2.868 7.998 1.00 0.00 H new ATOM 0 HA ASN A 25 7.030 4.404 9.186 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.957 4.218 6.843 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.292 5.203 8.253 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.953 3.051 7.590 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.769 1.823 8.847 1.00 0.00 H new ATOM 321 N GLY A 26 5.552 6.112 7.449 1.00 0.00 N ATOM 322 CA GLY A 26 5.040 7.414 7.052 1.00 0.00 C ATOM 323 C GLY A 26 5.292 7.735 5.589 1.00 0.00 C ATOM 324 O GLY A 26 5.020 8.847 5.140 1.00 0.00 O ATOM 0 H GLY A 26 4.847 5.377 7.507 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.968 7.450 7.246 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.502 8.183 7.671 1.00 0.00 H new ATOM 328 N LEU A 27 5.798 6.765 4.841 1.00 0.00 N ATOM 329 CA LEU A 27 6.068 6.960 3.424 1.00 0.00 C ATOM 330 C LEU A 27 5.139 6.085 2.599 1.00 0.00 C ATOM 331 O LEU A 27 5.060 4.879 2.820 1.00 0.00 O ATOM 332 CB LEU A 27 7.529 6.625 3.105 1.00 0.00 C ATOM 333 CG LEU A 27 8.568 7.483 3.832 1.00 0.00 C ATOM 334 CD1 LEU A 27 9.974 7.007 3.503 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.404 8.951 3.465 1.00 0.00 C ATOM 0 H LEU A 27 6.030 5.836 5.192 1.00 0.00 H new ATOM 0 HA LEU A 27 5.892 8.006 3.173 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.708 5.579 3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.683 6.729 2.031 1.00 0.00 H new ATOM 0 HG LEU A 27 8.409 7.378 4.905 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.700 7.628 4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.089 5.969 3.816 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.142 7.082 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.152 9.544 3.992 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.535 9.074 2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.407 9.288 3.750 1.00 0.00 H new ATOM 347 N PRO A 28 4.408 6.677 1.651 1.00 0.00 N ATOM 348 CA PRO A 28 3.472 5.937 0.808 1.00 0.00 C ATOM 349 C PRO A 28 4.166 4.971 -0.139 1.00 0.00 C ATOM 350 O PRO A 28 5.208 5.280 -0.719 1.00 0.00 O ATOM 351 CB PRO A 28 2.738 7.012 0.009 1.00 0.00 C ATOM 352 CG PRO A 28 3.103 8.317 0.642 1.00 0.00 C ATOM 353 CD PRO A 28 4.422 8.108 1.332 1.00 0.00 C ATOM 0 HA PRO A 28 2.811 5.321 1.418 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.035 6.990 -1.039 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.660 6.852 0.038 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.179 9.103 -0.109 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.339 8.629 1.354 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.260 8.369 0.686 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.509 8.720 2.230 1.00 0.00 H new ATOM 361 N VAL A 29 3.560 3.813 -0.306 1.00 0.00 N ATOM 362 CA VAL A 29 4.080 2.794 -1.196 1.00 0.00 C ATOM 363 C VAL A 29 3.378 2.902 -2.542 1.00 0.00 C ATOM 364 O VAL A 29 2.169 2.695 -2.642 1.00 0.00 O ATOM 365 CB VAL A 29 3.892 1.372 -0.616 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.482 0.327 -1.553 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.526 1.270 0.764 1.00 0.00 C ATOM 0 H VAL A 29 2.696 3.552 0.169 1.00 0.00 H new ATOM 0 HA VAL A 29 5.151 2.959 -1.315 1.00 0.00 H new ATOM 0 HB VAL A 29 2.823 1.181 -0.519 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.339 -0.666 -1.127 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.982 0.382 -2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.547 0.516 -1.684 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.384 0.263 1.156 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.592 1.484 0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.056 1.990 1.434 1.00 0.00 H new