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= -3.25! C(o=-3.2!,f=-3.9!) USER MOD Set 2.1: A 2 TYR OH : rot 157:sc= -6.39! USER MOD Set 2.2: A 8 HIS : no HE2:sc= -9.59! C(o=-17!,f=-14!) USER MOD Set 2.3: A 17 ASN : amide:sc= -1.1 K(o=-17,f=-16!) USER MOD Single : A 1 LYS N :NH3+ 160:sc= -0.0869 (180deg=-0.563) 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=-0.25) USER MOD Single : A 15 SER OG : rot 12:sc= 0.672 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.349 -3.911 7.349 1.00 0.00 N ATOM 2 CA LYS A 1 -7.477 -4.931 6.712 1.00 0.00 C ATOM 3 C LYS A 1 -6.475 -4.294 5.758 1.00 0.00 C ATOM 4 O LYS A 1 -6.860 -3.736 4.733 1.00 0.00 O ATOM 5 CB LYS A 1 -8.365 -5.914 5.941 1.00 0.00 C ATOM 6 CG LYS A 1 -9.195 -5.264 4.847 1.00 0.00 C ATOM 7 CD LYS A 1 -10.187 -6.248 4.249 1.00 0.00 C ATOM 8 CE LYS A 1 -11.410 -6.412 5.137 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.814 -7.838 5.273 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.210 -4.368 7.711 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.839 -3.461 8.136 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.609 -3.189 6.647 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.913 -5.446 7.490 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.736 -6.685 5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.033 -6.413 6.643 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.731 -4.407 5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.537 -4.886 4.064 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.496 -5.902 3.263 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.704 -7.215 4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.199 -5.999 6.124 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.239 -5.839 4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.651 -7.905 5.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.040 -8.226 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.033 -8.381 5.693 1.00 0.00 H new ATOM 22 N TYR A 2 -5.186 -4.382 6.079 1.00 0.00 N ATOM 23 CA TYR A 2 -4.168 -3.816 5.216 1.00 0.00 C ATOM 24 C TYR A 2 -3.904 -4.757 4.053 1.00 0.00 C ATOM 25 O TYR A 2 -3.802 -5.968 4.236 1.00 0.00 O ATOM 26 CB TYR A 2 -2.879 -3.589 5.972 1.00 0.00 C ATOM 27 CG TYR A 2 -2.308 -2.237 5.704 1.00 0.00 C ATOM 28 CD1 TYR A 2 -2.729 -1.165 6.443 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.353 -2.036 4.727 1.00 0.00 C ATOM 30 CE1 TYR A 2 -2.212 0.089 6.235 1.00 0.00 C ATOM 31 CE2 TYR A 2 -0.835 -0.790 4.498 1.00 0.00 C ATOM 32 CZ TYR A 2 -1.264 0.272 5.258 1.00 0.00 C ATOM 33 OH TYR A 2 -0.731 1.516 5.045 1.00 0.00 O ATOM 0 H TYR A 2 -4.831 -4.835 6.921 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.530 -2.856 4.848 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.060 -3.701 7.041 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.153 -4.352 5.690 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -3.482 -1.308 7.204 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.011 -2.873 4.136 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -2.547 0.923 6.833 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.095 -0.642 3.726 1.00 0.00 H new ATOM 0 HH TYR A 2 0.144 1.427 4.612 1.00 0.00 H new ATOM 43 N TYR A 3 -3.797 -4.205 2.858 1.00 0.00 N ATOM 44 CA TYR A 3 -3.562 -5.023 1.673 1.00 0.00 C ATOM 45 C TYR A 3 -2.087 -5.049 1.301 1.00 0.00 C ATOM 46 O TYR A 3 -1.585 -6.040 0.769 1.00 0.00 O ATOM 47 CB TYR A 3 -4.399 -4.493 0.512 1.00 0.00 C ATOM 48 CG TYR A 3 -5.774 -5.111 0.448 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.967 -6.357 -0.132 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.878 -4.453 0.975 1.00 0.00 C ATOM 51 CE1 TYR A 3 -7.221 -6.930 -0.189 1.00 0.00 C ATOM 52 CE2 TYR A 3 -8.136 -5.020 0.923 1.00 0.00 C ATOM 53 CZ TYR A 3 -8.303 -6.256 0.338 1.00 0.00 C ATOM 54 OH TYR A 3 -9.555 -6.821 0.283 1.00 0.00 O ATOM 0 H TYR A 3 -3.868 -3.203 2.679 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.861 -6.047 1.895 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.497 -3.411 0.605 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.876 -4.686 -0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.122 -6.887 -0.546 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.750 -3.483 1.432 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.355 -7.901 -0.644 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.985 -4.497 1.339 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.205 -6.217 0.699 1.00 0.00 H new ATOM 64 N GLY A 4 -1.398 -3.953 1.580 1.00 0.00 N ATOM 65 CA GLY A 4 0.016 -3.867 1.279 1.00 0.00 C ATOM 66 C GLY A 4 0.377 -2.543 0.642 1.00 0.00 C ATOM 67 O GLY A 4 1.510 -2.075 0.755 1.00 0.00 O ATOM 0 H GLY A 4 -1.795 -3.118 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.591 -3.998 2.196 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.295 -4.680 0.609 1.00 0.00 H new ATOM 71 N ASN A 5 -0.601 -1.943 -0.023 1.00 0.00 N ATOM 72 CA ASN A 5 -0.417 -0.662 -0.689 1.00 0.00 C ATOM 73 C ASN A 5 -1.140 0.431 0.082 1.00 0.00 C ATOM 74 O ASN A 5 -1.937 1.180 -0.483 1.00 0.00 O ATOM 75 CB ASN A 5 -0.960 -0.729 -2.119 1.00 0.00 C ATOM 76 CG ASN A 5 0.101 -1.129 -3.122 1.00 0.00 C ATOM 77 OD1 ASN A 5 0.971 -1.949 -2.829 1.00 0.00 O ATOM 78 ND2 ASN A 5 0.032 -0.550 -4.315 1.00 0.00 N ATOM 0 H ASN A 5 -1.541 -2.329 -0.115 1.00 0.00 H new ATOM 0 HA ASN A 5 0.648 -0.434 -0.723 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.782 -1.444 -2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.369 0.243 -2.395 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.718 -0.780 -5.034 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.707 0.124 -4.513 1.00 0.00 H new ATOM 85 N GLY A 6 -0.892 0.496 1.386 1.00 0.00 N ATOM 86 CA GLY A 6 -1.559 1.485 2.205 1.00 0.00 C ATOM 87 C GLY A 6 -3.057 1.471 2.005 1.00 0.00 C ATOM 88 O GLY A 6 -3.724 2.486 2.187 1.00 0.00 O ATOM 0 H GLY A 6 -0.245 -0.115 1.885 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.332 1.299 3.255 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.171 2.475 1.966 1.00 0.00 H new ATOM 92 N VAL A 7 -3.583 0.319 1.609 1.00 0.00 N ATOM 93 CA VAL A 7 -5.015 0.177 1.377 1.00 0.00 C ATOM 94 C VAL A 7 -5.664 -0.686 2.448 1.00 0.00 C ATOM 95 O VAL A 7 -5.473 -1.902 2.470 1.00 0.00 O ATOM 96 CB VAL A 7 -5.323 -0.447 0.002 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.773 -0.873 -0.054 1.00 0.00 C ATOM 98 CG2 VAL A 7 -5.037 0.533 -1.114 1.00 0.00 C ATOM 0 H VAL A 7 -3.041 -0.529 1.442 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.425 1.186 1.410 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.680 -1.317 -0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.985 -1.313 -1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.967 -1.609 0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.414 -0.004 0.099 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.263 0.068 -2.074 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.657 1.421 -0.986 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.985 0.818 -1.087 1.00 0.00 H new ATOM 108 N HIS A 8 -6.453 -0.064 3.314 1.00 0.00 N ATOM 109 CA HIS A 8 -7.143 -0.810 4.351 1.00 0.00 C ATOM 110 C HIS A 8 -8.641 -0.795 4.105 1.00 0.00 C ATOM 111 O HIS A 8 -9.200 0.194 3.632 1.00 0.00 O ATOM 112 CB HIS A 8 -6.854 -0.269 5.758 1.00 0.00 C ATOM 113 CG HIS A 8 -5.854 0.833 5.807 1.00 0.00 C ATOM 114 ND1 HIS A 8 -5.966 1.899 6.669 1.00 0.00 N ATOM 115 CD2 HIS A 8 -4.713 1.028 5.111 1.00 0.00 C ATOM 116 CE1 HIS A 8 -4.939 2.704 6.502 1.00 0.00 C ATOM 117 NE2 HIS A 8 -4.159 2.199 5.563 1.00 0.00 N ATOM 0 H HIS A 8 -6.628 0.941 3.318 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.766 -1.832 4.304 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.787 0.086 6.195 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.501 -1.090 6.383 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -6.726 2.043 7.334 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.312 0.383 4.343 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.763 3.623 7.042 1.00 0.00 H new ATOM 200 N SER A 15 -10.130 1.873 1.967 1.00 0.00 N ATOM 201 CA SER A 15 -9.617 3.234 1.922 1.00 0.00 C ATOM 202 C SER A 15 -8.099 3.229 1.983 1.00 0.00 C ATOM 203 O SER A 15 -7.486 2.199 2.262 1.00 0.00 O ATOM 204 CB SER A 15 -10.186 4.057 3.081 1.00 0.00 C ATOM 205 OG SER A 15 -11.409 3.509 3.544 1.00 0.00 O ATOM 0 HA SER A 15 -9.929 3.689 0.982 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.465 4.087 3.898 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.344 5.086 2.757 1.00 0.00 H new ATOM 0 HG SER A 15 -11.535 2.618 3.157 1.00 0.00 H new ATOM 211 N VAL A 16 -7.498 4.381 1.711 1.00 0.00 N ATOM 212 CA VAL A 16 -6.047 4.505 1.736 1.00 0.00 C ATOM 213 C VAL A 16 -5.599 5.636 2.645 1.00 0.00 C ATOM 214 O VAL A 16 -5.931 6.799 2.416 1.00 0.00 O ATOM 215 CB VAL A 16 -5.469 4.772 0.335 1.00 0.00 C ATOM 216 CG1 VAL A 16 -3.954 4.766 0.369 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.954 3.753 -0.659 1.00 0.00 C ATOM 0 H VAL A 16 -7.992 5.240 1.471 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.675 3.552 2.112 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.816 5.757 0.022 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.567 4.957 -0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.602 5.543 1.048 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.602 3.794 0.715 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.528 3.969 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.644 2.758 -0.340 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.042 3.793 -0.719 1.00 0.00 H new ATOM 227 N ASN A 17 -4.818 5.298 3.660 1.00 0.00 N ATOM 228 CA ASN A 17 -4.299 6.307 4.574 1.00 0.00 C ATOM 229 C ASN A 17 -3.350 7.238 3.824 1.00 0.00 C ATOM 230 O ASN A 17 -3.050 8.340 4.281 1.00 0.00 O ATOM 231 CB ASN A 17 -3.570 5.656 5.749 1.00 0.00 C ATOM 232 CG ASN A 17 -4.077 6.149 7.092 1.00 0.00 C ATOM 233 OD1 ASN A 17 -4.715 7.199 7.180 1.00 0.00 O ATOM 234 ND2 ASN A 17 -3.792 5.393 8.147 1.00 0.00 N ATOM 0 H ASN A 17 -4.531 4.342 3.871 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.137 6.881 4.969 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.691 4.574 5.693 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.503 5.862 5.669 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.105 5.675 9.076 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.261 4.531 8.028 1.00 0.00 H new ATOM 241 N TRP A 18 -2.881 6.776 2.665 1.00 0.00 N ATOM 242 CA TRP A 18 -1.971 7.544 1.828 1.00 0.00 C ATOM 243 C TRP A 18 -0.643 7.761 2.522 1.00 0.00 C ATOM 244 O TRP A 18 0.378 7.253 2.065 1.00 0.00 O ATOM 245 CB TRP A 18 -2.631 8.851 1.400 1.00 0.00 C ATOM 246 CG TRP A 18 -3.690 8.592 0.378 1.00 0.00 C ATOM 247 CD1 TRP A 18 -5.032 8.744 0.522 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.483 8.062 -0.927 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.672 8.364 -0.629 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.738 7.941 -1.534 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.351 7.687 -1.640 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.895 7.459 -2.825 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.503 7.205 -2.922 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.769 7.097 -3.503 1.00 0.00 C ATOM 0 H TRP A 18 -3.123 5.861 2.284 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.754 6.976 0.923 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.068 9.346 2.267 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.880 9.528 0.991 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.522 9.110 1.412 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.680 8.392 -0.785 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.370 7.772 -1.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.873 7.374 -3.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.631 6.907 -3.485 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.858 6.719 -4.511 1.00 0.00 H new ATOM 265 N GLY A 19 -0.641 8.467 3.641 1.00 0.00 N ATOM 266 CA GLY A 19 0.601 8.653 4.353 1.00 0.00 C ATOM 267 C GLY A 19 1.197 7.310 4.730 1.00 0.00 C ATOM 268 O GLY A 19 2.416 7.155 4.795 1.00 0.00 O ATOM 0 H GLY A 19 -1.460 8.906 4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.304 9.209 3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.428 9.247 5.251 1.00 0.00 H new ATOM 272 N GLU A 20 0.319 6.324 4.942 1.00 0.00 N ATOM 273 CA GLU A 20 0.745 4.969 5.267 1.00 0.00 C ATOM 274 C GLU A 20 1.266 4.301 4.000 1.00 0.00 C ATOM 275 O GLU A 20 2.289 3.614 4.015 1.00 0.00 O ATOM 276 CB GLU A 20 -0.415 4.163 5.874 1.00 0.00 C ATOM 277 CG GLU A 20 -0.749 4.571 7.302 1.00 0.00 C ATOM 278 CD GLU A 20 -1.099 3.385 8.179 1.00 0.00 C ATOM 279 OE1 GLU A 20 -0.341 2.393 8.166 1.00 0.00 O ATOM 280 OE2 GLU A 20 -2.128 3.451 8.886 1.00 0.00 O ATOM 0 H GLU A 20 -0.693 6.445 4.893 1.00 0.00 H new ATOM 0 HA GLU A 20 1.541 5.006 6.011 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.301 4.288 5.251 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.160 3.103 5.856 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.101 5.099 7.734 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.586 5.269 7.290 1.00 0.00 H new ATOM 287 N ALA A 21 0.566 4.547 2.890 1.00 0.00 N ATOM 288 CA ALA A 21 0.962 4.008 1.596 1.00 0.00 C ATOM 289 C ALA A 21 2.222 4.699 1.114 1.00 0.00 C ATOM 290 O ALA A 21 3.112 4.078 0.534 1.00 0.00 O ATOM 291 CB ALA A 21 -0.143 4.230 0.591 1.00 0.00 C ATOM 0 H ALA A 21 -0.279 5.118 2.866 1.00 0.00 H new ATOM 0 HA ALA A 21 1.151 2.940 1.701 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.157 3.825 -0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.049 3.727 0.929 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.336 5.298 0.493 1.00 0.00 H new ATOM 297 N PHE A 22 2.298 5.992 1.393 1.00 0.00 N ATOM 298 CA PHE A 22 3.453 6.786 1.024 1.00 0.00 C ATOM 299 C PHE A 22 4.677 6.199 1.689 1.00 0.00 C ATOM 300 O PHE A 22 5.756 6.140 1.106 1.00 0.00 O ATOM 301 CB PHE A 22 3.258 8.229 1.481 1.00 0.00 C ATOM 302 CG PHE A 22 4.346 9.151 1.020 1.00 0.00 C ATOM 303 CD1 PHE A 22 5.574 9.171 1.661 1.00 0.00 C ATOM 304 CD2 PHE A 22 4.142 9.997 -0.058 1.00 0.00 C ATOM 305 CE1 PHE A 22 6.579 10.017 1.234 1.00 0.00 C ATOM 306 CE2 PHE A 22 5.142 10.846 -0.488 1.00 0.00 C ATOM 307 CZ PHE A 22 6.363 10.855 0.158 1.00 0.00 C ATOM 0 H PHE A 22 1.567 6.513 1.877 1.00 0.00 H new ATOM 0 HA PHE A 22 3.578 6.776 -0.059 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.301 8.594 1.109 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.208 8.254 2.570 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.747 8.518 2.504 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.190 9.992 -0.568 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.533 10.023 1.741 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.970 11.502 -1.328 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.148 11.517 -0.178 1.00 0.00 H new ATOM 317 N SER A 23 4.477 5.725 2.912 1.00 0.00 N ATOM 318 CA SER A 23 5.547 5.088 3.667 1.00 0.00 C ATOM 319 C SER A 23 5.937 3.788 2.978 1.00 0.00 C ATOM 320 O SER A 23 7.093 3.369 3.012 1.00 0.00 O ATOM 321 CB SER A 23 5.105 4.816 5.107 1.00 0.00 C ATOM 322 OG SER A 23 6.198 4.400 5.907 1.00 0.00 O ATOM 0 H SER A 23 3.583 5.770 3.402 1.00 0.00 H new ATOM 0 HA SER A 23 6.408 5.755 3.701 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.662 5.717 5.531 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.332 4.048 5.114 1.00 0.00 H new ATOM 0 HG SER A 23 5.889 4.234 6.822 1.00 0.00 H new ATOM 328 N ALA A 24 4.950 3.167 2.336 1.00 0.00 N ATOM 329 CA ALA A 24 5.163 1.922 1.613 1.00 0.00 C ATOM 330 C ALA A 24 5.914 2.195 0.320 1.00 0.00 C ATOM 331 O ALA A 24 6.901 1.531 0.005 1.00 0.00 O ATOM 332 CB ALA A 24 3.828 1.261 1.313 1.00 0.00 C ATOM 0 H ALA A 24 3.990 3.511 2.304 1.00 0.00 H new ATOM 0 HA ALA A 24 5.758 1.249 2.231 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.996 0.330 0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.309 1.049 2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.220 1.930 0.704 1.00 0.00 H new ATOM 338 N GLY A 25 5.440 3.187 -0.424 1.00 0.00 N ATOM 339 CA GLY A 25 6.081 3.546 -1.670 1.00 0.00 C ATOM 340 C GLY A 25 7.511 4.009 -1.462 1.00 0.00 C ATOM 341 O GLY A 25 8.376 3.764 -2.300 1.00 0.00 O ATOM 0 H GLY A 25 4.623 3.748 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.072 2.688 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.511 4.338 -2.156 1.00 0.00 H new ATOM 345 N VAL A 26 7.759 4.678 -0.336 1.00 0.00 N ATOM 346 CA VAL A 26 9.097 5.171 -0.017 1.00 0.00 C ATOM 347 C VAL A 26 10.049 4.019 0.269 1.00 0.00 C ATOM 348 O VAL A 26 11.216 4.066 -0.100 1.00 0.00 O ATOM 349 CB VAL A 26 9.086 6.119 1.203 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.494 6.596 1.529 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.167 7.304 0.957 1.00 0.00 C ATOM 0 H VAL A 26 7.052 4.890 0.368 1.00 0.00 H new ATOM 0 HA VAL A 26 9.439 5.725 -0.891 1.00 0.00 H new ATOM 0 HB VAL A 26 8.706 5.562 2.059 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.462 7.262 2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.125 5.737 1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.904 7.131 0.672 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.175 7.958 1.829 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.513 7.858 0.085 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.152 6.947 0.781 1.00 0.00 H new ATOM 361 N HIS A 27 9.550 2.978 0.918 1.00 0.00 N ATOM 362 CA HIS A 27 10.385 1.825 1.229 1.00 0.00 C ATOM 363 C HIS A 27 10.886 1.194 -0.064 1.00 0.00 C ATOM 364 O HIS A 27 12.050 0.812 -0.173 1.00 0.00 O ATOM 365 CB HIS A 27 9.602 0.802 2.055 1.00 0.00 C ATOM 366 CG HIS A 27 9.082 1.352 3.337 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.442 2.589 3.815 1.00 0.00 N ATOM 368 CD2 HIS A 27 8.225 0.831 4.246 1.00 0.00 C ATOM 369 CE1 HIS A 27 8.832 2.807 4.961 1.00 0.00 C ATOM 370 NE2 HIS A 27 8.086 1.757 5.247 1.00 0.00 N ATOM 0 H HIS A 27 8.584 2.906 1.237 1.00 0.00 H new ATOM 0 HA HIS A 27 11.240 2.155 1.820 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.766 0.430 1.462 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.246 -0.051 2.269 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.742 -0.133 4.193 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.926 3.697 5.566 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.502 1.652 6.077 1.00 0.00 H new ATOM 379 N ARG A 28 9.992 1.102 -1.044 1.00 0.00 N ATOM 380 CA ARG A 28 10.325 0.539 -2.348 1.00 0.00 C ATOM 381 C ARG A 28 11.183 1.506 -3.166 1.00 0.00 C ATOM 382 O ARG A 28 12.153 1.105 -3.807 1.00 0.00 O ATOM 383 CB ARG A 28 9.045 0.209 -3.120 1.00 0.00 C ATOM 384 CG ARG A 28 8.400 -1.104 -2.708 1.00 0.00 C ATOM 385 CD ARG A 28 8.687 -2.208 -3.715 1.00 0.00 C ATOM 386 NE ARG A 28 10.110 -2.297 -4.038 1.00 0.00 N ATOM 387 CZ ARG A 28 10.683 -3.373 -4.570 1.00 0.00 C ATOM 388 NH1 ARG A 28 9.960 -4.452 -4.845 1.00 0.00 N ATOM 389 NH2 ARG A 28 11.983 -3.369 -4.830 1.00 0.00 N ATOM 0 H ARG A 28 9.024 1.413 -0.958 1.00 0.00 H new ATOM 0 HA ARG A 28 10.898 -0.374 -2.183 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.327 1.016 -2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.274 0.172 -4.185 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.771 -1.400 -1.727 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.323 -0.967 -2.614 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.346 -3.162 -3.314 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.119 -2.024 -4.627 1.00 0.00 H new ATOM 0 HE ARG A 28 10.698 -1.486 -3.844 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.959 -4.459 -4.648 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.405 -5.274 -5.253 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.542 -2.542 -4.622 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.424 -4.193 -5.238 1.00 0.00 H new ATOM 403 N LEU A 29 10.801 2.783 -3.147 1.00 0.00 N ATOM 404 CA LEU A 29 11.508 3.818 -3.896 1.00 0.00 C ATOM 405 C LEU A 29 12.868 4.137 -3.281 1.00 0.00 C ATOM 406 O LEU A 29 13.874 4.247 -3.982 1.00 0.00 O ATOM 407 CB LEU A 29 10.653 5.087 -3.960 1.00 0.00 C ATOM 408 CG LEU A 29 11.380 6.341 -4.450 1.00 0.00 C ATOM 409 CD1 LEU A 29 12.053 6.082 -5.790 1.00 0.00 C ATOM 410 CD2 LEU A 29 10.410 7.508 -4.552 1.00 0.00 C ATOM 0 H LEU A 29 10.000 3.126 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 29 11.682 3.439 -4.903 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.803 4.900 -4.616 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.251 5.285 -2.966 1.00 0.00 H new ATOM 0 HG LEU A 29 12.154 6.598 -3.726 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.564 6.986 -6.121 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.777 5.274 -5.684 1.00 0.00 H new ATOM 0 HD13 LEU A 29 11.301 5.800 -6.527 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.941 8.393 -4.902 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.615 7.260 -5.256 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.977 7.708 -3.572 1.00 0.00 H new ATOM 422 N ALA A 30 12.874 4.303 -1.970 1.00 0.00 N ATOM 423 CA ALA A 30 14.084 4.639 -1.230 1.00 0.00 C ATOM 424 C ALA A 30 15.048 3.458 -1.116 1.00 0.00 C ATOM 425 O ALA A 30 16.110 3.579 -0.505 1.00 0.00 O ATOM 426 CB ALA A 30 13.702 5.143 0.150 1.00 0.00 C ATOM 0 H ALA A 30 12.043 4.209 -1.386 1.00 0.00 H new ATOM 0 HA ALA A 30 14.608 5.419 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.604 5.396 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.075 6.029 0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.152 4.366 0.682 1.00 0.00 H new