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 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -3.32 K(o=-3.3,f=-4!) USER MOD Set 2.1: A 2 TYR OH : rot -93:sc= -4 USER MOD Set 2.2: A 8 HIS : no HE2:sc= -9.25! C(o=-13!,f=-11!) USER MOD Set 2.3: A 17 ASN : amide:sc= -0.101 K(o=-13,f=-12!) USER MOD Single : A 1 LYS N :NH3+ 131:sc= 0.0363 (180deg=0) 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= -0.0878 X(o=-0.088,f=0) USER MOD Single : A 15 SER OG : rot 25:sc= 0.0608 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.202 -4.554 7.605 1.00 0.00 N ATOM 2 CA LYS A 1 -7.892 -5.239 7.462 1.00 0.00 C ATOM 3 C LYS A 1 -6.948 -4.443 6.591 1.00 0.00 C ATOM 4 O LYS A 1 -7.384 -3.751 5.684 1.00 0.00 O ATOM 5 CB LYS A 1 -8.113 -6.592 6.787 1.00 0.00 C ATOM 6 CG LYS A 1 -6.847 -7.151 6.152 1.00 0.00 C ATOM 7 CD LYS A 1 -6.900 -8.667 6.028 1.00 0.00 C ATOM 8 CE LYS A 1 -5.863 -9.188 5.044 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.488 -9.924 3.910 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.970 -5.229 7.414 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.297 -4.186 8.573 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.258 -3.767 6.928 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.459 -5.350 8.456 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.488 -7.303 7.523 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.882 -6.489 6.022 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.710 -6.710 5.165 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.983 -6.865 6.751 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.732 -9.118 7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.895 -8.971 5.703 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.280 -8.353 4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.168 -9.847 5.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.746 -10.261 3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.024 -10.737 4.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.131 -9.289 3.396 1.00 0.00 H new ATOM 22 N TYR A 2 -5.652 -4.597 6.828 1.00 0.00 N ATOM 23 CA TYR A 2 -4.657 -3.939 6.007 1.00 0.00 C ATOM 24 C TYR A 2 -4.301 -4.843 4.836 1.00 0.00 C ATOM 25 O TYR A 2 -4.742 -5.989 4.782 1.00 0.00 O ATOM 26 CB TYR A 2 -3.408 -3.621 6.807 1.00 0.00 C ATOM 27 CG TYR A 2 -3.027 -2.185 6.677 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.799 -1.225 7.282 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.930 -1.786 5.932 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.492 0.107 7.168 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.613 -0.455 5.804 1.00 0.00 C ATOM 32 CZ TYR A 2 -2.396 0.492 6.429 1.00 0.00 C ATOM 33 OH TYR A 2 -2.090 1.824 6.303 1.00 0.00 O ATOM 0 H TYR A 2 -5.271 -5.171 7.580 1.00 0.00 H new ATOM 0 HA TYR A 2 -5.072 -2.999 5.643 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.576 -3.860 7.857 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.586 -4.249 6.465 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.663 -1.523 7.858 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.316 -2.530 5.446 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -4.107 0.850 7.655 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.757 -0.153 5.218 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.505 2.180 5.490 1.00 0.00 H new ATOM 43 N TYR A 3 -3.504 -4.345 3.903 1.00 0.00 N ATOM 44 CA TYR A 3 -3.114 -5.151 2.749 1.00 0.00 C ATOM 45 C TYR A 3 -1.610 -5.079 2.491 1.00 0.00 C ATOM 46 O TYR A 3 -1.007 -6.041 2.014 1.00 0.00 O ATOM 47 CB TYR A 3 -3.906 -4.715 1.513 1.00 0.00 C ATOM 48 CG TYR A 3 -5.190 -5.493 1.352 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.175 -6.782 0.838 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.413 -4.956 1.743 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.338 -7.516 0.716 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.581 -5.684 1.620 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.538 -6.962 1.107 1.00 0.00 C ATOM 54 OH TYR A 3 -8.697 -7.690 0.986 1.00 0.00 O ATOM 0 H TYR A 3 -3.118 -3.401 3.918 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.350 -6.192 2.968 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.135 -3.652 1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.290 -4.847 0.624 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.237 -7.219 0.528 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.450 -3.956 2.148 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.308 -8.519 0.316 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.523 -5.253 1.925 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.454 -7.156 1.307 1.00 0.00 H new ATOM 64 N GLY A 4 -1.008 -3.941 2.808 1.00 0.00 N ATOM 65 CA GLY A 4 0.419 -3.776 2.615 1.00 0.00 C ATOM 66 C GLY A 4 0.741 -2.439 1.993 1.00 0.00 C ATOM 67 O GLY A 4 1.746 -1.810 2.323 1.00 0.00 O ATOM 0 H GLY A 4 -1.484 -3.127 3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.930 -3.865 3.574 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.796 -4.576 1.977 1.00 0.00 H new ATOM 71 N ASN A 5 -0.137 -1.999 1.103 1.00 0.00 N ATOM 72 CA ASN A 5 0.019 -0.723 0.424 1.00 0.00 C ATOM 73 C ASN A 5 -0.887 0.319 1.067 1.00 0.00 C ATOM 74 O ASN A 5 -1.654 0.998 0.382 1.00 0.00 O ATOM 75 CB ASN A 5 -0.318 -0.882 -1.061 1.00 0.00 C ATOM 76 CG ASN A 5 0.835 -1.480 -1.847 1.00 0.00 C ATOM 77 OD1 ASN A 5 0.838 -2.672 -2.158 1.00 0.00 O ATOM 78 ND2 ASN A 5 1.823 -0.654 -2.168 1.00 0.00 N ATOM 0 H ASN A 5 -0.974 -2.515 0.833 1.00 0.00 H new ATOM 0 HA ASN A 5 1.053 -0.390 0.515 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.197 -1.518 -1.167 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.576 0.091 -1.480 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.626 -1.000 -2.693 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.779 0.326 -1.890 1.00 0.00 H new ATOM 85 N GLY A 6 -0.818 0.420 2.395 1.00 0.00 N ATOM 86 CA GLY A 6 -1.660 1.363 3.104 1.00 0.00 C ATOM 87 C GLY A 6 -3.123 1.193 2.757 1.00 0.00 C ATOM 88 O GLY A 6 -3.915 2.113 2.935 1.00 0.00 O ATOM 0 H GLY A 6 -0.197 -0.132 2.986 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.525 1.233 4.178 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.347 2.379 2.864 1.00 0.00 H new ATOM 92 N VAL A 7 -3.483 0.019 2.247 1.00 0.00 N ATOM 93 CA VAL A 7 -4.867 -0.251 1.863 1.00 0.00 C ATOM 94 C VAL A 7 -5.582 -1.143 2.863 1.00 0.00 C ATOM 95 O VAL A 7 -5.138 -2.253 3.150 1.00 0.00 O ATOM 96 CB VAL A 7 -4.980 -0.913 0.477 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.376 -1.460 0.293 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.685 0.081 -0.624 1.00 0.00 C ATOM 0 H VAL A 7 -2.841 -0.758 2.090 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.342 0.730 1.838 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.250 -1.720 0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.457 -1.929 -0.688 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.582 -2.200 1.067 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.098 -0.647 0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.772 -0.412 -1.592 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.397 0.904 -0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.673 0.468 -0.503 1.00 0.00 H new ATOM 108 N HIS A 8 -6.714 -0.664 3.356 1.00 0.00 N ATOM 109 CA HIS A 8 -7.519 -1.436 4.286 1.00 0.00 C ATOM 110 C HIS A 8 -8.990 -1.293 3.952 1.00 0.00 C ATOM 111 O HIS A 8 -9.489 -0.183 3.762 1.00 0.00 O ATOM 112 CB HIS A 8 -7.289 -1.016 5.738 1.00 0.00 C ATOM 113 CG HIS A 8 -6.616 0.298 5.878 1.00 0.00 C ATOM 114 ND1 HIS A 8 -7.144 1.350 6.588 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.445 0.722 5.378 1.00 0.00 C ATOM 116 CE1 HIS A 8 -6.322 2.378 6.514 1.00 0.00 C ATOM 117 NE2 HIS A 8 -5.279 2.025 5.784 1.00 0.00 N ATOM 0 H HIS A 8 -7.094 0.254 3.127 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.212 -2.477 4.183 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.249 -0.979 6.253 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.689 -1.777 6.237 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -8.031 1.337 7.092 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.761 0.147 4.771 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.475 3.344 6.972 1.00 0.00 H new ATOM 200 N SER A 15 -10.213 1.655 1.728 1.00 0.00 N ATOM 201 CA SER A 15 -9.614 2.982 1.817 1.00 0.00 C ATOM 202 C SER A 15 -8.099 2.888 1.880 1.00 0.00 C ATOM 203 O SER A 15 -7.536 1.797 1.803 1.00 0.00 O ATOM 204 CB SER A 15 -10.146 3.731 3.042 1.00 0.00 C ATOM 205 OG SER A 15 -11.555 3.871 2.982 1.00 0.00 O ATOM 0 HA SER A 15 -9.889 3.537 0.920 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.869 3.194 3.949 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.682 4.715 3.100 1.00 0.00 H new ATOM 0 HG SER A 15 -11.930 3.163 2.418 1.00 0.00 H new ATOM 211 N VAL A 16 -7.447 4.039 2.007 1.00 0.00 N ATOM 212 CA VAL A 16 -5.993 4.089 2.079 1.00 0.00 C ATOM 213 C VAL A 16 -5.531 5.136 3.091 1.00 0.00 C ATOM 214 O VAL A 16 -5.966 6.285 3.048 1.00 0.00 O ATOM 215 CB VAL A 16 -5.371 4.423 0.711 1.00 0.00 C ATOM 216 CG1 VAL A 16 -3.860 4.400 0.784 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.824 3.454 -0.346 1.00 0.00 C ATOM 0 H VAL A 16 -7.904 4.949 2.062 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.660 3.100 2.393 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.706 5.425 0.444 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.445 4.639 -0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.520 5.136 1.512 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.525 3.408 1.088 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.367 3.717 -1.300 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.524 2.444 -0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.909 3.498 -0.439 1.00 0.00 H new ATOM 227 N ASN A 17 -4.638 4.742 3.994 1.00 0.00 N ATOM 228 CA ASN A 17 -4.110 5.669 4.991 1.00 0.00 C ATOM 229 C ASN A 17 -3.215 6.701 4.313 1.00 0.00 C ATOM 230 O ASN A 17 -2.988 7.791 4.837 1.00 0.00 O ATOM 231 CB ASN A 17 -3.323 4.919 6.067 1.00 0.00 C ATOM 232 CG ASN A 17 -4.061 4.869 7.392 1.00 0.00 C ATOM 233 OD1 ASN A 17 -4.771 5.806 7.754 1.00 0.00 O ATOM 234 ND2 ASN A 17 -3.892 3.775 8.127 1.00 0.00 N ATOM 0 H ASN A 17 -4.267 3.794 4.057 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.947 6.176 5.471 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.124 3.903 5.726 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.357 5.402 6.210 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.360 3.689 9.029 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.294 3.021 7.789 1.00 0.00 H new ATOM 241 N TRP A 18 -2.712 6.329 3.138 1.00 0.00 N ATOM 242 CA TRP A 18 -1.845 7.185 2.342 1.00 0.00 C ATOM 243 C TRP A 18 -0.493 7.385 2.997 1.00 0.00 C ATOM 244 O TRP A 18 0.525 6.992 2.434 1.00 0.00 O ATOM 245 CB TRP A 18 -2.552 8.500 2.031 1.00 0.00 C ATOM 246 CG TRP A 18 -3.637 8.278 1.030 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.980 8.368 1.226 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.456 7.846 -0.313 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.644 8.049 0.071 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.727 7.724 -0.890 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.338 7.564 -1.085 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.906 7.328 -2.207 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.513 7.167 -2.391 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.791 7.055 -2.940 1.00 0.00 C ATOM 0 H TRP A 18 -2.897 5.421 2.712 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.640 6.688 1.394 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.971 8.921 2.945 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.835 9.225 1.646 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.453 8.649 2.155 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.657 8.053 -0.052 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.346 7.655 -0.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.893 7.239 -2.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.650 6.939 -2.999 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.898 6.745 -3.969 1.00 0.00 H new ATOM 265 N GLY A 19 -0.463 7.956 4.191 1.00 0.00 N ATOM 266 CA GLY A 19 0.814 8.125 4.854 1.00 0.00 C ATOM 267 C GLY A 19 1.487 6.783 5.070 1.00 0.00 C ATOM 268 O GLY A 19 2.714 6.689 5.102 1.00 0.00 O ATOM 0 H GLY A 19 -1.276 8.298 4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.458 8.768 4.255 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.669 8.623 5.813 1.00 0.00 H new ATOM 272 N GLU A 20 0.666 5.736 5.186 1.00 0.00 N ATOM 273 CA GLU A 20 1.164 4.378 5.359 1.00 0.00 C ATOM 274 C GLU A 20 1.668 3.864 4.019 1.00 0.00 C ATOM 275 O GLU A 20 2.735 3.255 3.929 1.00 0.00 O ATOM 276 CB GLU A 20 0.059 3.465 5.901 1.00 0.00 C ATOM 277 CG GLU A 20 0.176 3.197 7.393 1.00 0.00 C ATOM 278 CD GLU A 20 1.124 2.056 7.713 1.00 0.00 C ATOM 279 OE1 GLU A 20 0.857 0.919 7.271 1.00 0.00 O ATOM 280 OE2 GLU A 20 2.131 2.300 8.410 1.00 0.00 O ATOM 0 H GLU A 20 -0.351 5.809 5.162 1.00 0.00 H new ATOM 0 HA GLU A 20 1.981 4.380 6.080 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.911 3.919 5.696 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.087 2.516 5.365 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.521 4.101 7.894 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.811 2.967 7.795 1.00 0.00 H new ATOM 287 N ALA A 21 0.895 4.150 2.973 1.00 0.00 N ATOM 288 CA ALA A 21 1.254 3.757 1.624 1.00 0.00 C ATOM 289 C ALA A 21 2.442 4.575 1.151 1.00 0.00 C ATOM 290 O ALA A 21 3.323 4.074 0.453 1.00 0.00 O ATOM 291 CB ALA A 21 0.076 3.981 0.705 1.00 0.00 C ATOM 0 H ALA A 21 0.012 4.656 3.041 1.00 0.00 H new ATOM 0 HA ALA A 21 1.524 2.701 1.613 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.345 3.686 -0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.770 3.383 1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.198 5.036 0.715 1.00 0.00 H new ATOM 297 N PHE A 22 2.479 5.832 1.582 1.00 0.00 N ATOM 298 CA PHE A 22 3.578 6.720 1.243 1.00 0.00 C ATOM 299 C PHE A 22 4.857 6.118 1.786 1.00 0.00 C ATOM 300 O PHE A 22 5.908 6.163 1.151 1.00 0.00 O ATOM 301 CB PHE A 22 3.359 8.101 1.862 1.00 0.00 C ATOM 302 CG PHE A 22 4.383 9.114 1.432 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.647 9.126 1.999 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.085 10.045 0.449 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.595 10.049 1.595 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.029 10.971 0.043 1.00 0.00 C ATOM 307 CZ PHE A 22 6.286 10.971 0.616 1.00 0.00 C ATOM 0 H PHE A 22 1.759 6.256 2.167 1.00 0.00 H new ATOM 0 HA PHE A 22 3.638 6.835 0.161 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.366 8.460 1.590 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.380 8.012 2.948 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.895 8.406 2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.105 10.047 -0.005 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.576 10.048 2.046 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.784 11.693 -0.721 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.025 11.691 0.298 1.00 0.00 H new ATOM 317 N SER A 23 4.730 5.521 2.965 1.00 0.00 N ATOM 318 CA SER A 23 5.851 4.859 3.619 1.00 0.00 C ATOM 319 C SER A 23 6.255 3.628 2.820 1.00 0.00 C ATOM 320 O SER A 23 7.420 3.232 2.804 1.00 0.00 O ATOM 321 CB SER A 23 5.483 4.460 5.050 1.00 0.00 C ATOM 322 OG SER A 23 6.599 4.574 5.916 1.00 0.00 O ATOM 0 H SER A 23 3.856 5.482 3.490 1.00 0.00 H new ATOM 0 HA SER A 23 6.691 5.553 3.663 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.673 5.094 5.410 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.114 3.434 5.061 1.00 0.00 H new ATOM 0 HG SER A 23 6.336 4.315 6.824 1.00 0.00 H new ATOM 328 N ALA A 24 5.274 3.031 2.153 1.00 0.00 N ATOM 329 CA ALA A 24 5.509 1.848 1.340 1.00 0.00 C ATOM 330 C ALA A 24 6.181 2.238 0.034 1.00 0.00 C ATOM 331 O ALA A 24 7.175 1.636 -0.374 1.00 0.00 O ATOM 332 CB ALA A 24 4.198 1.133 1.064 1.00 0.00 C ATOM 0 H ALA A 24 4.305 3.350 2.161 1.00 0.00 H new ATOM 0 HA ALA A 24 6.167 1.171 1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.387 0.249 0.455 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.742 0.833 2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.523 1.803 0.532 1.00 0.00 H new ATOM 338 N GLY A 25 5.630 3.256 -0.614 1.00 0.00 N ATOM 339 CA GLY A 25 6.188 3.726 -1.865 1.00 0.00 C ATOM 340 C GLY A 25 7.598 4.258 -1.695 1.00 0.00 C ATOM 341 O GLY A 25 8.443 4.084 -2.572 1.00 0.00 O ATOM 0 H GLY A 25 4.806 3.765 -0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.193 2.911 -2.588 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.551 4.511 -2.274 1.00 0.00 H new ATOM 345 N VAL A 26 7.855 4.902 -0.558 1.00 0.00 N ATOM 346 CA VAL A 26 9.177 5.451 -0.276 1.00 0.00 C ATOM 347 C VAL A 26 10.195 4.335 -0.110 1.00 0.00 C ATOM 348 O VAL A 26 11.331 4.455 -0.552 1.00 0.00 O ATOM 349 CB VAL A 26 9.184 6.323 0.997 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.583 6.850 1.274 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.198 7.472 0.870 1.00 0.00 C ATOM 0 H VAL A 26 7.167 5.055 0.179 1.00 0.00 H new ATOM 0 HA VAL A 26 9.443 6.078 -1.127 1.00 0.00 H new ATOM 0 HB VAL A 26 8.876 5.701 1.837 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.569 7.463 2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.266 6.012 1.415 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.918 7.453 0.430 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.220 8.073 1.779 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.471 8.094 0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.194 7.075 0.722 1.00 0.00 H new ATOM 361 N HIS A 27 9.787 3.242 0.518 1.00 0.00 N ATOM 362 CA HIS A 27 10.691 2.118 0.713 1.00 0.00 C ATOM 363 C HIS A 27 11.118 1.570 -0.641 1.00 0.00 C ATOM 364 O HIS A 27 12.293 1.284 -0.869 1.00 0.00 O ATOM 365 CB HIS A 27 10.014 1.024 1.542 1.00 0.00 C ATOM 366 CG HIS A 27 9.619 1.478 2.905 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.881 2.744 3.371 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.983 0.830 3.909 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.426 2.859 4.600 1.00 0.00 C ATOM 370 NE2 HIS A 27 8.874 1.714 4.953 1.00 0.00 N ATOM 0 H HIS A 27 8.849 3.110 0.897 1.00 0.00 H new ATOM 0 HA HIS A 27 11.573 2.459 1.256 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.128 0.672 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.691 0.174 1.631 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.628 -0.190 3.892 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.493 3.743 5.217 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.438 1.518 5.854 1.00 0.00 H new ATOM 379 N ARG A 28 10.150 1.451 -1.543 1.00 0.00 N ATOM 380 CA ARG A 28 10.401 0.964 -2.893 1.00 0.00 C ATOM 381 C ARG A 28 11.141 2.008 -3.731 1.00 0.00 C ATOM 382 O ARG A 28 12.083 1.686 -4.455 1.00 0.00 O ATOM 383 CB ARG A 28 9.079 0.602 -3.573 1.00 0.00 C ATOM 384 CG ARG A 28 8.244 -0.401 -2.794 1.00 0.00 C ATOM 385 CD ARG A 28 6.784 -0.354 -3.214 1.00 0.00 C ATOM 386 NE ARG A 28 6.519 -1.197 -4.378 1.00 0.00 N ATOM 387 CZ ARG A 28 5.324 -1.316 -4.950 1.00 0.00 C ATOM 388 NH1 ARG A 28 4.280 -0.654 -4.466 1.00 0.00 N ATOM 389 NH2 ARG A 28 5.170 -2.103 -6.007 1.00 0.00 N ATOM 0 H ARG A 28 9.175 1.688 -1.360 1.00 0.00 H new ATOM 0 HA ARG A 28 11.029 0.077 -2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.495 1.511 -3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.289 0.195 -4.562 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.637 -1.405 -2.953 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.324 -0.192 -1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.158 -0.677 -2.383 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.506 0.675 -3.441 1.00 0.00 H new ATOM 0 HE ARG A 28 7.296 -1.725 -4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.392 -0.050 -3.651 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.366 -0.749 -4.909 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.968 -2.617 -6.381 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.254 -2.194 -6.446 1.00 0.00 H new ATOM 403 N LEU A 29 10.691 3.259 -3.634 1.00 0.00 N ATOM 404 CA LEU A 29 11.281 4.362 -4.390 1.00 0.00 C ATOM 405 C LEU A 29 12.672 4.722 -3.878 1.00 0.00 C ATOM 406 O LEU A 29 13.595 4.958 -4.658 1.00 0.00 O ATOM 407 CB LEU A 29 10.366 5.588 -4.316 1.00 0.00 C ATOM 408 CG LEU A 29 10.991 6.903 -4.787 1.00 0.00 C ATOM 409 CD1 LEU A 29 11.474 6.784 -6.223 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.995 8.045 -4.649 1.00 0.00 C ATOM 0 H LEU A 29 9.913 3.534 -3.034 1.00 0.00 H new ATOM 0 HA LEU A 29 11.383 4.038 -5.426 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.477 5.393 -4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.035 5.712 -3.285 1.00 0.00 H new ATOM 0 HG LEU A 29 11.853 7.119 -4.155 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.915 7.730 -6.538 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.222 5.994 -6.291 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.632 6.542 -6.871 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.456 8.973 -4.988 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.114 7.835 -5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.701 8.147 -3.604 1.00 0.00 H new ATOM 422 N ALA A 30 12.796 4.789 -2.565 1.00 0.00 N ATOM 423 CA ALA A 30 14.050 5.151 -1.918 1.00 0.00 C ATOM 424 C ALA A 30 15.091 4.037 -2.000 1.00 0.00 C ATOM 425 O ALA A 30 16.246 4.236 -1.623 1.00 0.00 O ATOM 426 CB ALA A 30 13.783 5.516 -0.468 1.00 0.00 C ATOM 0 H ALA A 30 12.034 4.595 -1.916 1.00 0.00 H new ATOM 0 HA ALA A 30 14.463 6.009 -2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.720 5.787 0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.095 6.361 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.341 4.663 0.047 1.00 0.00 H new