USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 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 2 TYR OH : rot -42:sc= -4.28! USER MOD Set 1.2: A 8 HIS : no HE2:sc= -9.07! C(o=-14!,f=-11!) USER MOD Set 1.3: A 17 ASN : amide:sc= -0.245 K(o=-14,f=-13!) USER MOD Single : A 1 LYS N :NH3+ 148:sc= -0.011 (180deg=-0.252) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.9 K(o=-2.9,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.254 -4.953 6.861 1.00 0.00 N ATOM 2 CA LYS A 1 -7.379 -5.776 5.984 1.00 0.00 C ATOM 3 C LYS A 1 -6.389 -4.904 5.219 1.00 0.00 C ATOM 4 O LYS A 1 -6.759 -4.248 4.250 1.00 0.00 O ATOM 5 CB LYS A 1 -8.255 -6.552 4.991 1.00 0.00 C ATOM 6 CG LYS A 1 -9.250 -5.682 4.238 1.00 0.00 C ATOM 7 CD LYS A 1 -10.003 -6.476 3.177 1.00 0.00 C ATOM 8 CE LYS A 1 -10.989 -7.460 3.794 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.362 -6.887 3.910 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.190 -5.400 6.935 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.828 -4.881 7.807 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.356 -4.001 6.454 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.811 -6.467 6.607 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.611 -7.057 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.800 -7.327 5.530 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.961 -5.250 4.942 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.724 -4.852 3.766 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.538 -5.789 2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.290 -7.018 2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.025 -8.364 3.186 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.635 -7.754 4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.998 -7.592 4.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.335 -6.039 4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.712 -6.630 2.965 1.00 0.00 H new ATOM 22 N TYR A 2 -5.130 -4.902 5.649 1.00 0.00 N ATOM 23 CA TYR A 2 -4.112 -4.108 4.976 1.00 0.00 C ATOM 24 C TYR A 2 -3.628 -4.841 3.739 1.00 0.00 C ATOM 25 O TYR A 2 -3.431 -6.056 3.764 1.00 0.00 O ATOM 26 CB TYR A 2 -2.922 -3.831 5.887 1.00 0.00 C ATOM 27 CG TYR A 2 -2.565 -2.372 5.938 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.315 -1.513 6.702 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.501 -1.854 5.217 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.015 -0.170 6.767 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.195 -0.514 5.270 1.00 0.00 C ATOM 32 CZ TYR A 2 -1.953 0.325 6.049 1.00 0.00 C ATOM 33 OH TYR A 2 -1.648 1.664 6.099 1.00 0.00 O ATOM 0 H TYR A 2 -4.795 -5.435 6.451 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.563 -3.155 4.701 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.150 -4.182 6.894 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.061 -4.401 5.538 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.155 -1.897 7.262 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.903 -2.512 4.604 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -3.611 0.490 7.379 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.363 -0.124 4.702 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.475 2.189 6.066 1.00 0.00 H new ATOM 43 N TYR A 3 -3.428 -4.101 2.663 1.00 0.00 N ATOM 44 CA TYR A 3 -2.964 -4.692 1.413 1.00 0.00 C ATOM 45 C TYR A 3 -1.505 -4.331 1.170 1.00 0.00 C ATOM 46 O TYR A 3 -1.097 -4.086 0.036 1.00 0.00 O ATOM 47 CB TYR A 3 -3.840 -4.205 0.253 1.00 0.00 C ATOM 48 CG TYR A 3 -5.137 -4.963 0.125 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.136 -6.312 -0.183 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.354 -4.335 0.319 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.318 -7.018 -0.292 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.541 -5.029 0.211 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.518 -6.370 -0.095 1.00 0.00 C ATOM 54 OH TYR A 3 -8.698 -7.066 -0.201 1.00 0.00 O ATOM 0 H TYR A 3 -3.578 -3.093 2.626 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.042 -5.777 1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.058 -3.146 0.392 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.281 -4.296 -0.678 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.196 -6.821 -0.341 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.375 -3.282 0.559 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.302 -8.071 -0.530 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.482 -4.523 0.366 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.451 -6.462 -0.032 1.00 0.00 H new ATOM 64 N GLY A 4 -0.730 -4.275 2.259 1.00 0.00 N ATOM 65 CA GLY A 4 0.680 -3.925 2.167 1.00 0.00 C ATOM 66 C GLY A 4 0.939 -2.776 1.210 1.00 0.00 C ATOM 67 O GLY A 4 2.030 -2.649 0.656 1.00 0.00 O ATOM 0 H GLY A 4 -1.058 -4.467 3.205 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.049 -3.657 3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.246 -4.798 1.841 1.00 0.00 H new ATOM 71 N ASN A 5 -0.080 -1.948 1.011 1.00 0.00 N ATOM 72 CA ASN A 5 0.008 -0.804 0.116 1.00 0.00 C ATOM 73 C ASN A 5 -0.849 0.335 0.648 1.00 0.00 C ATOM 74 O ASN A 5 -1.494 1.052 -0.119 1.00 0.00 O ATOM 75 CB ASN A 5 -0.463 -1.196 -1.289 1.00 0.00 C ATOM 76 CG ASN A 5 0.600 -0.949 -2.339 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.505 -1.762 -2.524 1.00 0.00 O ATOM 78 ND2 ASN A 5 0.499 0.180 -3.028 1.00 0.00 N ATOM 0 H ASN A 5 -0.988 -2.052 1.465 1.00 0.00 H new ATOM 0 HA ASN A 5 1.046 -0.477 0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.740 -2.250 -1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.359 -0.629 -1.541 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.189 0.403 -3.745 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.269 0.825 -2.841 1.00 0.00 H new ATOM 85 N GLY A 6 -0.879 0.478 1.968 1.00 0.00 N ATOM 86 CA GLY A 6 -1.688 1.516 2.571 1.00 0.00 C ATOM 87 C GLY A 6 -3.129 1.444 2.110 1.00 0.00 C ATOM 88 O GLY A 6 -3.712 2.451 1.726 1.00 0.00 O ATOM 0 H GLY A 6 -0.360 -0.103 2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.648 1.423 3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.274 2.492 2.319 1.00 0.00 H new ATOM 92 N VAL A 7 -3.701 0.247 2.141 1.00 0.00 N ATOM 93 CA VAL A 7 -5.083 0.055 1.723 1.00 0.00 C ATOM 94 C VAL A 7 -5.776 -0.959 2.607 1.00 0.00 C ATOM 95 O VAL A 7 -5.533 -2.161 2.506 1.00 0.00 O ATOM 96 CB VAL A 7 -5.202 -0.410 0.260 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.629 -0.814 -0.035 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.790 0.692 -0.688 1.00 0.00 C ATOM 0 H VAL A 7 -3.230 -0.603 2.451 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.563 1.029 1.815 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.539 -1.263 0.117 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.707 -1.142 -1.071 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.920 -1.630 0.627 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.289 0.038 0.127 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.882 0.341 -1.716 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.435 1.558 -0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.755 0.973 -0.492 1.00 0.00 H new ATOM 108 N HIS A 8 -6.656 -0.465 3.457 1.00 0.00 N ATOM 109 CA HIS A 8 -7.410 -1.322 4.346 1.00 0.00 C ATOM 110 C HIS A 8 -8.888 -1.198 4.049 1.00 0.00 C ATOM 111 O HIS A 8 -9.365 -0.134 3.656 1.00 0.00 O ATOM 112 CB HIS A 8 -7.147 -0.985 5.821 1.00 0.00 C ATOM 113 CG HIS A 8 -6.359 0.269 6.029 1.00 0.00 C ATOM 114 ND1 HIS A 8 -6.720 1.247 6.929 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.223 0.701 5.441 1.00 0.00 C ATOM 116 CE1 HIS A 8 -5.841 2.231 6.880 1.00 0.00 C ATOM 117 NE2 HIS A 8 -4.922 1.924 5.984 1.00 0.00 N ATOM 0 H HIS A 8 -6.865 0.529 3.549 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.083 -2.348 4.174 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.102 -0.891 6.337 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.615 -1.817 6.284 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -7.538 1.216 7.538 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.656 0.180 4.683 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.869 3.134 7.472 1.00 0.00 H new ATOM 200 N SER A 15 -10.180 1.777 2.178 1.00 0.00 N ATOM 201 CA SER A 15 -9.688 3.139 2.310 1.00 0.00 C ATOM 202 C SER A 15 -8.169 3.146 2.295 1.00 0.00 C ATOM 203 O SER A 15 -7.542 2.088 2.309 1.00 0.00 O ATOM 204 CB SER A 15 -10.214 3.772 3.599 1.00 0.00 C ATOM 205 OG SER A 15 -11.524 4.285 3.420 1.00 0.00 O ATOM 0 HA SER A 15 -10.049 3.728 1.467 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.217 3.030 4.397 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.546 4.574 3.912 1.00 0.00 H new ATOM 0 HG SER A 15 -11.837 4.682 4.259 1.00 0.00 H new ATOM 211 N VAL A 16 -7.577 4.332 2.245 1.00 0.00 N ATOM 212 CA VAL A 16 -6.126 4.439 2.210 1.00 0.00 C ATOM 213 C VAL A 16 -5.607 5.483 3.187 1.00 0.00 C ATOM 214 O VAL A 16 -6.038 6.635 3.169 1.00 0.00 O ATOM 215 CB VAL A 16 -5.623 4.806 0.797 1.00 0.00 C ATOM 216 CG1 VAL A 16 -4.118 4.966 0.789 1.00 0.00 C ATOM 217 CG2 VAL A 16 -6.020 3.761 -0.214 1.00 0.00 C ATOM 0 H VAL A 16 -8.073 5.223 2.228 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.746 3.459 2.497 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.088 5.753 0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.785 5.224 -0.216 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.833 5.759 1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.651 4.030 1.097 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.651 4.049 -1.199 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.590 2.800 0.068 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.106 3.678 -0.244 1.00 0.00 H new ATOM 227 N ASN A 17 -4.648 5.086 4.015 1.00 0.00 N ATOM 228 CA ASN A 17 -4.041 6.013 4.958 1.00 0.00 C ATOM 229 C ASN A 17 -3.156 6.993 4.198 1.00 0.00 C ATOM 230 O ASN A 17 -2.870 8.092 4.669 1.00 0.00 O ATOM 231 CB ASN A 17 -3.213 5.267 6.003 1.00 0.00 C ATOM 232 CG ASN A 17 -3.940 5.138 7.327 1.00 0.00 C ATOM 233 OD1 ASN A 17 -5.153 5.341 7.406 1.00 0.00 O ATOM 234 ND2 ASN A 17 -3.201 4.796 8.376 1.00 0.00 N ATOM 0 H ASN A 17 -4.277 4.136 4.052 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.832 6.554 5.477 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.967 4.274 5.627 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.270 5.791 6.158 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.635 4.692 9.293 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.200 4.638 8.264 1.00 0.00 H new ATOM 241 N TRP A 18 -2.726 6.571 3.009 1.00 0.00 N ATOM 242 CA TRP A 18 -1.881 7.382 2.145 1.00 0.00 C ATOM 243 C TRP A 18 -0.510 7.570 2.745 1.00 0.00 C ATOM 244 O TRP A 18 0.486 7.151 2.156 1.00 0.00 O ATOM 245 CB TRP A 18 -2.568 8.712 1.838 1.00 0.00 C ATOM 246 CG TRP A 18 -3.732 8.501 0.933 1.00 0.00 C ATOM 247 CD1 TRP A 18 -5.054 8.599 1.238 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.664 8.079 -0.423 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.812 8.280 0.141 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.977 7.960 -0.894 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.607 7.802 -1.281 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -5.265 7.571 -2.196 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.890 7.412 -2.574 1.00 0.00 C ATOM 254 CH2 TRP A 18 -4.211 7.302 -3.020 1.00 0.00 C ATOM 0 H TRP A 18 -2.956 5.656 2.621 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.736 6.859 1.200 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.901 9.179 2.765 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.858 9.396 1.373 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.448 8.886 2.202 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.831 8.281 0.103 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.585 7.890 -0.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.284 7.485 -2.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.079 7.188 -3.252 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.401 6.998 -4.039 1.00 0.00 H new ATOM 265 N GLY A 19 -0.444 8.158 3.925 1.00 0.00 N ATOM 266 CA GLY A 19 0.840 8.321 4.550 1.00 0.00 C ATOM 267 C GLY A 19 1.494 6.970 4.781 1.00 0.00 C ATOM 268 O GLY A 19 2.719 6.860 4.803 1.00 0.00 O ATOM 0 H GLY A 19 -1.241 8.518 4.450 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.481 8.939 3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.725 8.843 5.500 1.00 0.00 H new ATOM 272 N GLU A 20 0.659 5.933 4.920 1.00 0.00 N ATOM 273 CA GLU A 20 1.147 4.569 5.107 1.00 0.00 C ATOM 274 C GLU A 20 1.635 4.024 3.777 1.00 0.00 C ATOM 275 O GLU A 20 2.679 3.374 3.694 1.00 0.00 O ATOM 276 CB GLU A 20 0.040 3.662 5.652 1.00 0.00 C ATOM 277 CG GLU A 20 0.191 3.348 7.132 1.00 0.00 C ATOM 278 CD GLU A 20 1.036 2.112 7.385 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.955 1.845 6.580 1.00 0.00 O ATOM 280 OE2 GLU A 20 0.778 1.409 8.385 1.00 0.00 O ATOM 0 H GLU A 20 -0.357 6.017 4.906 1.00 0.00 H new ATOM 0 HA GLU A 20 1.965 4.588 5.828 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.926 4.140 5.486 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.035 2.729 5.089 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.643 4.202 7.636 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.796 3.205 7.571 1.00 0.00 H new ATOM 287 N ALA A 21 0.864 4.312 2.735 1.00 0.00 N ATOM 288 CA ALA A 21 1.191 3.881 1.389 1.00 0.00 C ATOM 289 C ALA A 21 2.405 4.636 0.896 1.00 0.00 C ATOM 290 O ALA A 21 3.286 4.077 0.242 1.00 0.00 O ATOM 291 CB ALA A 21 0.020 4.155 0.476 1.00 0.00 C ATOM 0 H ALA A 21 -0.001 4.849 2.803 1.00 0.00 H new ATOM 0 HA ALA A 21 1.407 2.813 1.392 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.264 3.832 -0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.854 3.608 0.831 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.197 5.223 0.473 1.00 0.00 H new ATOM 297 N PHE A 22 2.460 5.912 1.256 1.00 0.00 N ATOM 298 CA PHE A 22 3.576 6.761 0.894 1.00 0.00 C ATOM 299 C PHE A 22 4.834 6.163 1.493 1.00 0.00 C ATOM 300 O PHE A 22 5.889 6.136 0.867 1.00 0.00 O ATOM 301 CB PHE A 22 3.341 8.177 1.429 1.00 0.00 C ATOM 302 CG PHE A 22 4.411 9.158 1.045 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.642 9.149 1.678 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.186 10.088 0.042 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.628 10.051 1.320 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.167 10.992 -0.319 1.00 0.00 C ATOM 307 CZ PHE A 22 6.390 10.972 0.320 1.00 0.00 C ATOM 0 H PHE A 22 1.737 6.380 1.802 1.00 0.00 H new ATOM 0 HA PHE A 22 3.679 6.822 -0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.381 8.539 1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.271 8.137 2.516 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.835 8.430 2.460 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.232 10.106 -0.464 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.584 10.034 1.823 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.977 11.713 -1.100 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.159 11.676 0.038 1.00 0.00 H new ATOM 317 N SER A 23 4.687 5.643 2.704 1.00 0.00 N ATOM 318 CA SER A 23 5.792 4.989 3.396 1.00 0.00 C ATOM 319 C SER A 23 6.126 3.677 2.699 1.00 0.00 C ATOM 320 O SER A 23 7.261 3.206 2.744 1.00 0.00 O ATOM 321 CB SER A 23 5.438 4.734 4.862 1.00 0.00 C ATOM 322 OG SER A 23 5.754 5.857 5.666 1.00 0.00 O ATOM 0 H SER A 23 3.813 5.661 3.229 1.00 0.00 H new ATOM 0 HA SER A 23 6.662 5.645 3.366 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.375 4.508 4.949 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.980 3.860 5.223 1.00 0.00 H new ATOM 0 HG SER A 23 5.517 5.669 6.598 1.00 0.00 H new ATOM 328 N ALA A 24 5.121 3.096 2.047 1.00 0.00 N ATOM 329 CA ALA A 24 5.292 1.846 1.324 1.00 0.00 C ATOM 330 C ALA A 24 6.032 2.095 0.020 1.00 0.00 C ATOM 331 O ALA A 24 7.033 1.447 -0.282 1.00 0.00 O ATOM 332 CB ALA A 24 3.933 1.226 1.043 1.00 0.00 C ATOM 0 H ALA A 24 4.176 3.477 2.007 1.00 0.00 H new ATOM 0 HA ALA A 24 5.878 1.158 1.934 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.065 0.290 0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.420 1.031 1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.337 1.912 0.441 1.00 0.00 H new ATOM 338 N GLY A 25 5.515 3.044 -0.749 1.00 0.00 N ATOM 339 CA GLY A 25 6.113 3.387 -2.024 1.00 0.00 C ATOM 340 C GLY A 25 7.516 3.944 -1.884 1.00 0.00 C ATOM 341 O GLY A 25 8.379 3.651 -2.703 1.00 0.00 O ATOM 0 H GLY A 25 4.685 3.586 -0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.141 2.500 -2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.485 4.120 -2.529 1.00 0.00 H new ATOM 345 N VAL A 26 7.750 4.751 -0.851 1.00 0.00 N ATOM 346 CA VAL A 26 9.072 5.334 -0.633 1.00 0.00 C ATOM 347 C VAL A 26 10.082 4.252 -0.299 1.00 0.00 C ATOM 348 O VAL A 26 11.204 4.264 -0.796 1.00 0.00 O ATOM 349 CB VAL A 26 9.074 6.364 0.511 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.480 6.888 0.748 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.130 7.509 0.210 1.00 0.00 C ATOM 0 H VAL A 26 7.049 5.014 -0.158 1.00 0.00 H new ATOM 0 HA VAL A 26 9.343 5.839 -1.560 1.00 0.00 H new ATOM 0 HB VAL A 26 8.727 5.866 1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.465 7.615 1.560 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.137 6.060 1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.848 7.365 -0.160 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.150 8.223 1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.442 8.006 -0.709 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.118 7.124 0.088 1.00 0.00 H new ATOM 361 N HIS A 27 9.678 3.305 0.536 1.00 0.00 N ATOM 362 CA HIS A 27 10.567 2.217 0.916 1.00 0.00 C ATOM 363 C HIS A 27 10.978 1.444 -0.328 1.00 0.00 C ATOM 364 O HIS A 27 12.139 1.098 -0.504 1.00 0.00 O ATOM 365 CB HIS A 27 9.879 1.285 1.917 1.00 0.00 C ATOM 366 CG HIS A 27 9.609 1.926 3.237 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.710 3.280 3.444 1.00 0.00 N ATOM 368 CD2 HIS A 27 9.226 1.391 4.420 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.402 3.554 4.694 1.00 0.00 C ATOM 370 NE2 HIS A 27 9.106 2.425 5.310 1.00 0.00 N ATOM 0 H HIS A 27 8.751 3.268 0.959 1.00 0.00 H new ATOM 0 HA HIS A 27 11.455 2.632 1.394 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.938 0.938 1.491 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.503 0.405 2.070 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.048 0.345 4.624 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.393 4.537 5.140 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.833 2.337 6.289 1.00 0.00 H new ATOM 379 N ARG A 28 10.009 1.185 -1.193 1.00 0.00 N ATOM 380 CA ARG A 28 10.257 0.466 -2.435 1.00 0.00 C ATOM 381 C ARG A 28 10.969 1.358 -3.462 1.00 0.00 C ATOM 382 O ARG A 28 11.888 0.914 -4.150 1.00 0.00 O ATOM 383 CB ARG A 28 8.927 -0.061 -2.993 1.00 0.00 C ATOM 384 CG ARG A 28 8.998 -0.589 -4.415 1.00 0.00 C ATOM 385 CD ARG A 28 9.679 -1.946 -4.474 1.00 0.00 C ATOM 386 NE ARG A 28 11.019 -1.852 -5.038 1.00 0.00 N ATOM 387 CZ ARG A 28 11.705 -2.893 -5.502 1.00 0.00 C ATOM 388 NH1 ARG A 28 11.188 -4.114 -5.446 1.00 0.00 N ATOM 389 NH2 ARG A 28 12.911 -2.713 -6.020 1.00 0.00 N ATOM 0 H ARG A 28 9.037 1.464 -1.057 1.00 0.00 H new ATOM 0 HA ARG A 28 10.917 -0.377 -2.228 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.566 -0.857 -2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.190 0.741 -2.954 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.991 -0.668 -4.825 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.542 0.119 -5.040 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.735 -2.369 -3.471 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.078 -2.629 -5.075 1.00 0.00 H new ATOM 0 HE ARG A 28 11.458 -0.932 -5.080 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.261 -4.257 -5.046 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.718 -4.909 -5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.313 -1.777 -6.063 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.437 -3.511 -6.376 1.00 0.00 H new ATOM 403 N LEU A 29 10.540 2.617 -3.553 1.00 0.00 N ATOM 404 CA LEU A 29 11.131 3.573 -4.490 1.00 0.00 C ATOM 405 C LEU A 29 12.516 3.990 -4.025 1.00 0.00 C ATOM 406 O LEU A 29 13.517 3.763 -4.705 1.00 0.00 O ATOM 407 CB LEU A 29 10.228 4.804 -4.635 1.00 0.00 C ATOM 408 CG LEU A 29 10.828 5.976 -5.421 1.00 0.00 C ATOM 409 CD1 LEU A 29 11.423 5.501 -6.739 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.773 7.044 -5.668 1.00 0.00 C ATOM 0 H LEU A 29 9.783 3.000 -2.987 1.00 0.00 H new ATOM 0 HA LEU A 29 11.224 3.089 -5.462 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.303 4.498 -5.123 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.961 5.156 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 29 11.631 6.409 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.842 6.352 -7.277 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.210 4.773 -6.542 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.644 5.037 -7.344 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.214 7.869 -6.227 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.950 6.617 -6.241 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.398 7.412 -4.713 1.00 0.00 H new ATOM 422 N ALA A 30 12.553 4.596 -2.852 1.00 0.00 N ATOM 423 CA ALA A 30 13.792 5.056 -2.254 1.00 0.00 C ATOM 424 C ALA A 30 14.612 3.877 -1.759 1.00 0.00 C ATOM 425 O ALA A 30 15.779 3.717 -2.121 1.00 0.00 O ATOM 426 CB ALA A 30 13.475 6.003 -1.110 1.00 0.00 C ATOM 0 H ALA A 30 11.724 4.783 -2.287 1.00 0.00 H new ATOM 0 HA ALA A 30 14.380 5.584 -3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.404 6.351 -0.658 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.914 6.857 -1.489 1.00 0.00 H new ATOM 0 HB3 ALA A 30 12.880 5.482 -0.360 1.00 0.00 H new