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 15:sc= -2.43 USER MOD Set 1.2: A 8 HIS : no HE2:sc= -9.28! C(o=-12!,f=-11!) USER MOD Set 2.1: A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 151:sc= -0.448 (180deg=-1.43!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 28:sc= 0.0759 USER MOD Single : A 17 ASN : amide:sc= -0.346 K(o=-0.35,f=-1.9) USER MOD Single : A 23 SER OG : rot 75:sc= 0.842 USER MOD Single : A 27 HIS : no HD1:sc= -3.07 K(o=-3.1,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.652 -4.278 8.316 1.00 0.00 N ATOM 2 CA LYS A 1 -7.782 -5.189 7.529 1.00 0.00 C ATOM 3 C LYS A 1 -6.790 -4.404 6.682 1.00 0.00 C ATOM 4 O LYS A 1 -7.154 -3.843 5.654 1.00 0.00 O ATOM 5 CB LYS A 1 -8.663 -6.067 6.627 1.00 0.00 C ATOM 6 CG LYS A 1 -9.728 -5.290 5.867 1.00 0.00 C ATOM 7 CD LYS A 1 -10.911 -6.170 5.493 1.00 0.00 C ATOM 8 CE LYS A 1 -10.517 -7.245 4.492 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.182 -7.038 3.176 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.573 -4.732 8.478 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.202 -4.072 9.230 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.791 -3.391 7.791 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.213 -5.814 8.217 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.028 -6.590 5.912 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.148 -6.828 7.238 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.074 -4.456 6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.292 -4.864 4.963 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.314 -6.639 6.391 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.705 -5.553 5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.435 -7.240 4.359 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.785 -8.225 4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.891 -7.789 2.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.214 -7.068 3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.906 -6.113 2.789 1.00 0.00 H new ATOM 22 N TYR A 2 -5.531 -4.366 7.114 1.00 0.00 N ATOM 23 CA TYR A 2 -4.511 -3.640 6.374 1.00 0.00 C ATOM 24 C TYR A 2 -4.011 -4.467 5.200 1.00 0.00 C ATOM 25 O TYR A 2 -3.851 -5.683 5.304 1.00 0.00 O ATOM 26 CB TYR A 2 -3.336 -3.278 7.263 1.00 0.00 C ATOM 27 CG TYR A 2 -2.947 -1.836 7.137 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.720 -0.864 7.723 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.813 -1.453 6.442 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.379 0.468 7.628 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.463 -0.130 6.332 1.00 0.00 C ATOM 32 CZ TYR A 2 -2.248 0.832 6.929 1.00 0.00 C ATOM 33 OH TYR A 2 -1.898 2.160 6.834 1.00 0.00 O ATOM 0 H TYR A 2 -5.199 -4.825 7.963 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.970 -2.722 6.006 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.589 -3.494 8.301 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.483 -3.906 7.006 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.609 -1.148 8.267 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.194 -2.207 5.979 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -3.994 1.221 8.098 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.579 0.155 5.781 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.400 2.679 7.497 1.00 0.00 H new ATOM 43 N TYR A 3 -3.760 -3.800 4.088 1.00 0.00 N ATOM 44 CA TYR A 3 -3.286 -4.467 2.885 1.00 0.00 C ATOM 45 C TYR A 3 -1.786 -4.264 2.688 1.00 0.00 C ATOM 46 O TYR A 3 -1.308 -4.184 1.556 1.00 0.00 O ATOM 47 CB TYR A 3 -4.074 -3.929 1.690 1.00 0.00 C ATOM 48 CG TYR A 3 -5.268 -4.781 1.351 1.00 0.00 C ATOM 49 CD1 TYR A 3 -6.287 -4.949 2.271 1.00 0.00 C ATOM 50 CD2 TYR A 3 -5.354 -5.448 0.146 1.00 0.00 C ATOM 51 CE1 TYR A 3 -7.365 -5.766 2.001 1.00 0.00 C ATOM 52 CE2 TYR A 3 -6.433 -6.262 -0.142 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.434 -6.421 0.795 1.00 0.00 C ATOM 54 OH TYR A 3 -8.510 -7.236 0.523 1.00 0.00 O ATOM 0 H TYR A 3 -3.877 -2.791 3.991 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.447 -5.541 2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.407 -2.914 1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.416 -3.871 0.823 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.238 -4.431 3.218 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.566 -5.332 -0.583 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.150 -5.890 2.733 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.493 -6.770 -1.093 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.409 -7.624 -0.371 1.00 0.00 H new ATOM 64 N GLY A 4 -1.050 -4.157 3.799 1.00 0.00 N ATOM 65 CA GLY A 4 0.392 -3.946 3.738 1.00 0.00 C ATOM 66 C GLY A 4 0.793 -2.928 2.680 1.00 0.00 C ATOM 67 O GLY A 4 1.928 -2.930 2.201 1.00 0.00 O ATOM 0 H GLY A 4 -1.430 -4.213 4.744 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.747 -3.610 4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.885 -4.895 3.528 1.00 0.00 H new ATOM 71 N ASN A 5 -0.151 -2.069 2.312 1.00 0.00 N ATOM 72 CA ASN A 5 0.076 -1.042 1.308 1.00 0.00 C ATOM 73 C ASN A 5 -0.765 0.176 1.641 1.00 0.00 C ATOM 74 O ASN A 5 -1.357 0.799 0.760 1.00 0.00 O ATOM 75 CB ASN A 5 -0.299 -1.575 -0.079 1.00 0.00 C ATOM 76 CG ASN A 5 0.871 -2.242 -0.780 1.00 0.00 C ATOM 77 OD1 ASN A 5 1.776 -1.570 -1.272 1.00 0.00 O ATOM 78 ND2 ASN A 5 0.857 -3.571 -0.828 1.00 0.00 N ATOM 0 H ASN A 5 -1.093 -2.067 2.702 1.00 0.00 H new ATOM 0 HA ASN A 5 1.130 -0.765 1.303 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.116 -2.290 0.019 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.666 -0.753 -0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.618 -4.073 -1.286 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.086 -4.088 -0.406 1.00 0.00 H new ATOM 85 N GLY A 6 -0.856 0.484 2.928 1.00 0.00 N ATOM 86 CA GLY A 6 -1.671 1.597 3.356 1.00 0.00 C ATOM 87 C GLY A 6 -3.073 1.511 2.787 1.00 0.00 C ATOM 88 O GLY A 6 -3.595 2.490 2.262 1.00 0.00 O ATOM 0 H GLY A 6 -0.381 -0.017 3.679 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.720 1.616 4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.206 2.532 3.041 1.00 0.00 H new ATOM 92 N VAL A 7 -3.680 0.330 2.879 1.00 0.00 N ATOM 93 CA VAL A 7 -5.030 0.128 2.363 1.00 0.00 C ATOM 94 C VAL A 7 -5.837 -0.794 3.260 1.00 0.00 C ATOM 95 O VAL A 7 -5.621 -2.007 3.276 1.00 0.00 O ATOM 96 CB VAL A 7 -5.043 -0.468 0.946 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.453 -0.866 0.577 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.528 0.517 -0.067 1.00 0.00 C ATOM 0 H VAL A 7 -3.261 -0.497 3.304 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.477 1.122 2.337 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.391 -1.341 0.942 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.461 -1.288 -0.428 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.819 -1.609 1.286 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.098 0.012 0.606 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.550 0.065 -1.058 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.156 1.408 -0.060 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.504 0.794 0.183 1.00 0.00 H new ATOM 108 N HIS A 8 -6.786 -0.214 3.976 1.00 0.00 N ATOM 109 CA HIS A 8 -7.655 -0.979 4.845 1.00 0.00 C ATOM 110 C HIS A 8 -9.050 -1.004 4.247 1.00 0.00 C ATOM 111 O HIS A 8 -9.435 -0.084 3.537 1.00 0.00 O ATOM 112 CB HIS A 8 -7.704 -0.393 6.264 1.00 0.00 C ATOM 113 CG HIS A 8 -6.816 0.788 6.475 1.00 0.00 C ATOM 114 ND1 HIS A 8 -7.161 1.846 7.284 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.589 1.072 5.984 1.00 0.00 C ATOM 116 CE1 HIS A 8 -6.186 2.732 7.284 1.00 0.00 C ATOM 117 NE2 HIS A 8 -5.219 2.286 6.503 1.00 0.00 N ATOM 0 H HIS A 8 -6.972 0.789 3.970 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.258 -1.991 4.925 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.731 -0.105 6.490 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -7.428 -1.172 6.975 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -8.035 1.931 7.803 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.009 0.458 5.310 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.179 3.664 7.830 1.00 0.00 H new ATOM 200 N SER A 15 -10.008 1.789 2.254 1.00 0.00 N ATOM 201 CA SER A 15 -9.495 3.121 2.527 1.00 0.00 C ATOM 202 C SER A 15 -7.985 3.123 2.434 1.00 0.00 C ATOM 203 O SER A 15 -7.378 2.097 2.126 1.00 0.00 O ATOM 204 CB SER A 15 -9.937 3.585 3.916 1.00 0.00 C ATOM 205 OG SER A 15 -11.348 3.566 4.035 1.00 0.00 O ATOM 0 HA SER A 15 -9.896 3.811 1.785 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.496 2.940 4.676 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.567 4.593 4.101 1.00 0.00 H new ATOM 0 HG SER A 15 -11.718 2.885 3.435 1.00 0.00 H new ATOM 211 N VAL A 16 -7.385 4.274 2.693 1.00 0.00 N ATOM 212 CA VAL A 16 -5.943 4.402 2.651 1.00 0.00 C ATOM 213 C VAL A 16 -5.454 5.410 3.677 1.00 0.00 C ATOM 214 O VAL A 16 -6.026 6.491 3.824 1.00 0.00 O ATOM 215 CB VAL A 16 -5.436 4.836 1.266 1.00 0.00 C ATOM 216 CG1 VAL A 16 -3.921 4.936 1.261 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.875 3.863 0.202 1.00 0.00 C ATOM 0 H VAL A 16 -7.879 5.133 2.935 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.546 3.413 2.878 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.864 5.815 1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.580 5.244 0.273 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.602 5.671 2.000 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.491 3.965 1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.504 4.193 -0.768 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.476 2.874 0.426 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.964 3.818 0.177 1.00 0.00 H new ATOM 227 N ASN A 17 -4.370 5.071 4.351 1.00 0.00 N ATOM 228 CA ASN A 17 -3.776 5.970 5.324 1.00 0.00 C ATOM 229 C ASN A 17 -2.549 6.624 4.696 1.00 0.00 C ATOM 230 O ASN A 17 -1.612 7.009 5.390 1.00 0.00 O ATOM 231 CB ASN A 17 -3.402 5.205 6.591 1.00 0.00 C ATOM 232 CG ASN A 17 -2.994 6.127 7.723 1.00 0.00 C ATOM 233 OD1 ASN A 17 -3.187 7.340 7.650 1.00 0.00 O ATOM 234 ND2 ASN A 17 -2.433 5.552 8.778 1.00 0.00 N ATOM 0 H ASN A 17 -3.884 4.181 4.243 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.491 6.743 5.605 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.249 4.597 6.909 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.583 4.520 6.370 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.142 6.120 9.574 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.293 4.542 8.794 1.00 0.00 H new ATOM 241 N TRP A 18 -2.604 6.733 3.359 1.00 0.00 N ATOM 242 CA TRP A 18 -1.557 7.316 2.515 1.00 0.00 C ATOM 243 C TRP A 18 -0.210 7.429 3.206 1.00 0.00 C ATOM 244 O TRP A 18 0.737 6.761 2.806 1.00 0.00 O ATOM 245 CB TRP A 18 -2.024 8.657 1.950 1.00 0.00 C ATOM 246 CG TRP A 18 -3.010 8.464 0.836 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.309 8.875 0.797 1.00 0.00 C ATOM 248 CD2 TRP A 18 -2.779 7.759 -0.385 1.00 0.00 C ATOM 249 NE1 TRP A 18 -4.894 8.476 -0.379 1.00 0.00 N ATOM 250 CE2 TRP A 18 -3.973 7.786 -1.119 1.00 0.00 C ATOM 251 CE3 TRP A 18 -1.672 7.111 -0.925 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.094 7.185 -2.365 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -1.791 6.512 -2.162 1.00 0.00 C ATOM 254 CH2 TRP A 18 -2.995 6.553 -2.868 1.00 0.00 C ATOM 0 H TRP A 18 -3.407 6.406 2.821 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.391 6.624 1.689 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.479 9.250 2.743 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.165 9.220 1.585 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.805 9.433 1.577 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.858 8.663 -0.656 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.737 7.078 -0.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.023 7.217 -2.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.940 6.004 -2.591 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.057 6.074 -3.834 1.00 0.00 H new ATOM 265 N GLY A 19 -0.114 8.244 4.246 1.00 0.00 N ATOM 266 CA GLY A 19 1.149 8.364 4.949 1.00 0.00 C ATOM 267 C GLY A 19 1.764 7.002 5.217 1.00 0.00 C ATOM 268 O GLY A 19 2.984 6.843 5.185 1.00 0.00 O ATOM 0 H GLY A 19 -0.874 8.817 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.840 8.967 4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.994 8.887 5.893 1.00 0.00 H new ATOM 272 N GLU A 20 0.904 6.007 5.442 1.00 0.00 N ATOM 273 CA GLU A 20 1.361 4.640 5.674 1.00 0.00 C ATOM 274 C GLU A 20 1.833 4.038 4.359 1.00 0.00 C ATOM 275 O GLU A 20 2.899 3.423 4.284 1.00 0.00 O ATOM 276 CB GLU A 20 0.242 3.780 6.274 1.00 0.00 C ATOM 277 CG GLU A 20 0.519 3.331 7.698 1.00 0.00 C ATOM 278 CD GLU A 20 1.155 1.956 7.763 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.696 1.503 6.733 1.00 0.00 O ATOM 280 OE2 GLU A 20 1.106 1.331 8.842 1.00 0.00 O ATOM 0 H GLU A 20 -0.109 6.124 5.468 1.00 0.00 H new ATOM 0 HA GLU A 20 2.186 4.663 6.386 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.690 4.345 6.255 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.094 2.901 5.647 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.176 4.054 8.182 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.415 3.322 8.260 1.00 0.00 H new ATOM 287 N ALA A 21 1.038 4.250 3.312 1.00 0.00 N ATOM 288 CA ALA A 21 1.367 3.759 1.983 1.00 0.00 C ATOM 289 C ALA A 21 2.557 4.520 1.428 1.00 0.00 C ATOM 290 O ALA A 21 3.395 3.966 0.720 1.00 0.00 O ATOM 291 CB ALA A 21 0.182 3.952 1.070 1.00 0.00 C ATOM 0 H ALA A 21 0.157 4.762 3.363 1.00 0.00 H new ATOM 0 HA ALA A 21 1.616 2.700 2.046 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.427 3.585 0.073 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.672 3.399 1.461 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.066 5.012 1.015 1.00 0.00 H new ATOM 297 N PHE A 22 2.627 5.795 1.782 1.00 0.00 N ATOM 298 CA PHE A 22 3.710 6.658 1.351 1.00 0.00 C ATOM 299 C PHE A 22 5.026 6.066 1.809 1.00 0.00 C ATOM 300 O PHE A 22 6.021 6.084 1.089 1.00 0.00 O ATOM 301 CB PHE A 22 3.529 8.048 1.957 1.00 0.00 C ATOM 302 CG PHE A 22 4.532 9.055 1.474 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.821 9.071 1.980 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.183 9.983 0.508 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.744 9.995 1.530 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.103 10.910 0.056 1.00 0.00 C ATOM 307 CZ PHE A 22 6.385 10.916 0.568 1.00 0.00 C ATOM 0 H PHE A 22 1.936 6.256 2.374 1.00 0.00 H new ATOM 0 HA PHE A 22 3.706 6.741 0.264 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.527 8.408 1.725 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.597 7.973 3.042 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.108 8.353 2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.182 9.983 0.103 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.747 9.996 1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.819 11.630 -0.698 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.105 11.640 0.216 1.00 0.00 H new ATOM 317 N SER A 23 5.000 5.509 3.009 1.00 0.00 N ATOM 318 CA SER A 23 6.178 4.866 3.575 1.00 0.00 C ATOM 319 C SER A 23 6.483 3.593 2.800 1.00 0.00 C ATOM 320 O SER A 23 7.638 3.197 2.648 1.00 0.00 O ATOM 321 CB SER A 23 5.959 4.542 5.053 1.00 0.00 C ATOM 322 OG SER A 23 5.310 5.611 5.718 1.00 0.00 O ATOM 0 H SER A 23 4.177 5.488 3.611 1.00 0.00 H new ATOM 0 HA SER A 23 7.024 5.549 3.498 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.361 3.635 5.145 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.918 4.341 5.531 1.00 0.00 H new ATOM 0 HG SER A 23 4.363 5.626 5.467 1.00 0.00 H new ATOM 328 N ALA A 24 5.424 2.962 2.303 1.00 0.00 N ATOM 329 CA ALA A 24 5.549 1.735 1.528 1.00 0.00 C ATOM 330 C ALA A 24 6.101 2.037 0.145 1.00 0.00 C ATOM 331 O ALA A 24 6.995 1.350 -0.352 1.00 0.00 O ATOM 332 CB ALA A 24 4.193 1.065 1.400 1.00 0.00 C ATOM 0 H ALA A 24 4.464 3.284 2.425 1.00 0.00 H new ATOM 0 HA ALA A 24 6.237 1.065 2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.294 0.148 0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.810 0.826 2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.500 1.739 0.896 1.00 0.00 H new ATOM 338 N GLY A 25 5.554 3.076 -0.469 1.00 0.00 N ATOM 339 CA GLY A 25 5.986 3.475 -1.792 1.00 0.00 C ATOM 340 C GLY A 25 7.399 4.021 -1.802 1.00 0.00 C ATOM 341 O GLY A 25 8.163 3.760 -2.729 1.00 0.00 O ATOM 0 H GLY A 25 4.813 3.653 -0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.926 2.619 -2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.305 4.232 -2.180 1.00 0.00 H new ATOM 345 N VAL A 26 7.753 4.783 -0.775 1.00 0.00 N ATOM 346 CA VAL A 26 9.089 5.361 -0.694 1.00 0.00 C ATOM 347 C VAL A 26 10.147 4.277 -0.577 1.00 0.00 C ATOM 348 O VAL A 26 11.211 4.371 -1.186 1.00 0.00 O ATOM 349 CB VAL A 26 9.221 6.326 0.502 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.649 6.828 0.624 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.262 7.494 0.357 1.00 0.00 C ATOM 0 H VAL A 26 7.140 5.014 0.007 1.00 0.00 H new ATOM 0 HA VAL A 26 9.244 5.921 -1.616 1.00 0.00 H new ATOM 0 HB VAL A 26 8.965 5.781 1.410 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.724 7.508 1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.320 5.983 0.775 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.929 7.355 -0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.371 8.163 1.211 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.487 8.038 -0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.238 7.121 0.316 1.00 0.00 H new ATOM 361 N HIS A 27 9.858 3.238 0.193 1.00 0.00 N ATOM 362 CA HIS A 27 10.806 2.147 0.359 1.00 0.00 C ATOM 363 C HIS A 27 11.102 1.515 -0.996 1.00 0.00 C ATOM 364 O HIS A 27 12.256 1.323 -1.364 1.00 0.00 O ATOM 365 CB HIS A 27 10.255 1.099 1.326 1.00 0.00 C ATOM 366 CG HIS A 27 9.976 1.635 2.690 1.00 0.00 C ATOM 367 ND1 HIS A 27 10.148 2.958 3.017 1.00 0.00 N ATOM 368 CD2 HIS A 27 9.540 1.020 3.814 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.830 3.137 4.281 1.00 0.00 C ATOM 370 NE2 HIS A 27 9.456 1.979 4.790 1.00 0.00 N ATOM 0 H HIS A 27 8.984 3.128 0.708 1.00 0.00 H new ATOM 0 HA HIS A 27 11.731 2.543 0.778 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.336 0.683 0.913 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.969 0.279 1.406 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.303 -0.028 3.922 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.869 4.076 4.813 1.00 0.00 H new ATOM 0 HE2 HIS A 27 9.154 1.823 5.752 1.00 0.00 H new ATOM 379 N ARG A 28 10.046 1.219 -1.743 1.00 0.00 N ATOM 380 CA ARG A 28 10.188 0.626 -3.068 1.00 0.00 C ATOM 381 C ARG A 28 10.794 1.616 -4.065 1.00 0.00 C ATOM 382 O ARG A 28 11.655 1.253 -4.865 1.00 0.00 O ATOM 383 CB ARG A 28 8.827 0.152 -3.579 1.00 0.00 C ATOM 384 CG ARG A 28 8.278 -1.047 -2.825 1.00 0.00 C ATOM 385 CD ARG A 28 7.547 -2.006 -3.752 1.00 0.00 C ATOM 386 NE ARG A 28 8.350 -3.189 -4.058 1.00 0.00 N ATOM 387 CZ ARG A 28 8.668 -4.123 -3.163 1.00 0.00 C ATOM 388 NH1 ARG A 28 8.246 -4.022 -1.909 1.00 0.00 N ATOM 389 NH2 ARG A 28 9.406 -5.163 -3.525 1.00 0.00 N ATOM 0 H ARG A 28 9.081 1.380 -1.454 1.00 0.00 H new ATOM 0 HA ARG A 28 10.864 -0.224 -2.980 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.115 0.974 -3.506 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.913 -0.102 -4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 28 9.095 -1.571 -2.330 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.598 -0.706 -2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.609 -2.314 -3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.292 -1.491 -4.678 1.00 0.00 H new ATOM 0 HE ARG A 28 8.687 -3.306 -5.014 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.675 -3.226 -1.626 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.493 -4.740 -1.228 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.730 -5.248 -4.488 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.650 -5.878 -2.840 1.00 0.00 H new ATOM 403 N LEU A 29 10.324 2.862 -4.021 1.00 0.00 N ATOM 404 CA LEU A 29 10.798 3.906 -4.930 1.00 0.00 C ATOM 405 C LEU A 29 12.212 4.340 -4.614 1.00 0.00 C ATOM 406 O LEU A 29 13.101 4.338 -5.467 1.00 0.00 O ATOM 407 CB LEU A 29 9.893 5.128 -4.837 1.00 0.00 C ATOM 408 CG LEU A 29 8.467 4.908 -5.311 1.00 0.00 C ATOM 409 CD1 LEU A 29 7.741 6.233 -5.430 1.00 0.00 C ATOM 410 CD2 LEU A 29 8.468 4.169 -6.634 1.00 0.00 C ATOM 0 H LEU A 29 9.611 3.175 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 29 10.779 3.483 -5.934 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.868 5.465 -3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.335 5.934 -5.423 1.00 0.00 H new ATOM 0 HG LEU A 29 7.939 4.299 -4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.720 6.059 -5.771 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.720 6.725 -4.458 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.260 6.869 -6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.441 4.016 -6.966 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.006 4.756 -7.378 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.957 3.203 -6.511 1.00 0.00 H new ATOM 422 N ALA A 30 12.376 4.758 -3.382 1.00 0.00 N ATOM 423 CA ALA A 30 13.647 5.272 -2.888 1.00 0.00 C ATOM 424 C ALA A 30 14.756 4.219 -2.867 1.00 0.00 C ATOM 425 O ALA A 30 15.932 4.563 -2.751 1.00 0.00 O ATOM 426 CB ALA A 30 13.448 5.847 -1.496 1.00 0.00 C ATOM 0 H ALA A 30 11.632 4.754 -2.684 1.00 0.00 H new ATOM 0 HA ALA A 30 13.973 6.048 -3.580 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.397 6.233 -1.123 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.718 6.656 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.086 5.066 -0.828 1.00 0.00 H new