USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 Single : A 1 SER N :NH3+ -131:sc= 1.5 (180deg=-0.252) USER MOD Single : A 1 SER OG : rot 180:sc= 0.209 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.067 K(o=0.067,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.441 USER MOD Single : A 22 GLN : amide:sc= -0.3 X(o=-0.3,f=-0.52) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.022 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.060 0.021 -0.113 1.00 0.00 N ATOM 2 CA SER A 1 1.853 0.042 -1.336 1.00 0.00 C ATOM 3 C SER A 1 3.345 0.006 -1.017 1.00 0.00 C ATOM 4 O SER A 1 3.824 0.739 -0.153 1.00 0.00 O ATOM 5 CB SER A 1 1.526 1.289 -2.160 1.00 0.00 C ATOM 6 OG SER A 1 0.646 2.149 -1.457 1.00 0.00 O ATOM 0 H1 SER A 1 0.318 -0.704 -0.193 1.00 0.00 H new ATOM 0 H2 SER A 1 1.675 -0.200 0.696 1.00 0.00 H new ATOM 0 H3 SER A 1 0.620 0.952 0.031 1.00 0.00 H new ATOM 0 HA SER A 1 1.602 -0.845 -1.918 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.446 1.822 -2.399 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.073 0.995 -3.107 1.00 0.00 H new ATOM 0 HG SER A 1 0.454 2.939 -2.004 1.00 0.00 H new ATOM 12 N GLY A 2 4.074 -0.854 -1.723 1.00 0.00 N ATOM 13 CA GLY A 2 5.503 -0.971 -1.501 1.00 0.00 C ATOM 14 C GLY A 2 6.216 0.364 -1.596 1.00 0.00 C ATOM 15 O GLY A 2 5.597 1.345 -2.005 1.00 0.00 O ATOM 0 H GLY A 2 3.700 -1.471 -2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.680 -1.405 -0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.926 -1.658 -2.233 1.00 0.00 H new ATOM 19 N PRO A 3 7.511 0.381 -1.214 1.00 0.00 N ATOM 20 CA PRO A 3 8.218 1.635 -1.020 1.00 0.00 C ATOM 21 C PRO A 3 8.569 2.279 -2.364 1.00 0.00 C ATOM 22 O PRO A 3 8.963 3.442 -2.447 1.00 0.00 O ATOM 23 CB PRO A 3 9.443 1.274 -0.197 1.00 0.00 C ATOM 24 CG PRO A 3 9.629 -0.226 -0.366 1.00 0.00 C ATOM 25 CD PRO A 3 8.257 -0.775 -0.727 1.00 0.00 C ATOM 0 HA PRO A 3 7.615 2.382 -0.504 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.321 1.818 -0.544 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.300 1.535 0.852 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.356 -0.444 -1.148 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.003 -0.680 0.552 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.329 -1.550 -1.490 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.770 -1.224 0.139 1.00 0.00 H new ATOM 33 N ASN A 4 8.416 1.490 -3.422 1.00 0.00 N ATOM 34 CA ASN A 4 8.710 1.956 -4.772 1.00 0.00 C ATOM 35 C ASN A 4 7.430 2.357 -5.500 1.00 0.00 C ATOM 36 O ASN A 4 7.463 2.752 -6.664 1.00 0.00 O ATOM 37 CB ASN A 4 9.440 0.868 -5.563 1.00 0.00 C ATOM 38 CG ASN A 4 10.947 0.961 -5.418 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.628 1.543 -6.263 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.474 0.386 -4.344 1.00 0.00 N ATOM 0 H ASN A 4 8.090 0.525 -3.371 1.00 0.00 H new ATOM 0 HA ASN A 4 9.353 2.833 -4.694 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.105 -0.112 -5.223 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.173 0.948 -6.617 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.482 0.415 -4.193 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.871 -0.085 -3.670 1.00 0.00 H new ATOM 47 N GLY A 5 6.302 2.252 -4.803 1.00 0.00 N ATOM 48 CA GLY A 5 5.027 2.607 -5.398 1.00 0.00 C ATOM 49 C GLY A 5 4.384 1.445 -6.129 1.00 0.00 C ATOM 50 O GLY A 5 3.624 1.644 -7.075 1.00 0.00 O ATOM 0 H GLY A 5 6.249 1.928 -3.837 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.352 2.960 -4.619 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.172 3.434 -6.093 1.00 0.00 H new ATOM 54 N GLN A 6 4.692 0.229 -5.688 1.00 0.00 N ATOM 55 CA GLN A 6 4.139 -0.969 -6.309 1.00 0.00 C ATOM 56 C GLN A 6 2.635 -1.060 -6.074 1.00 0.00 C ATOM 57 O GLN A 6 2.164 -0.935 -4.943 1.00 0.00 O ATOM 58 CB GLN A 6 4.830 -2.219 -5.758 1.00 0.00 C ATOM 59 CG GLN A 6 6.319 -2.272 -6.058 1.00 0.00 C ATOM 60 CD GLN A 6 7.164 -1.759 -4.909 1.00 0.00 C ATOM 61 OE1 GLN A 6 6.998 -0.624 -4.460 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.079 -2.592 -4.428 1.00 0.00 N ATOM 0 H GLN A 6 5.320 0.048 -4.905 1.00 0.00 H new ATOM 0 HA GLN A 6 4.317 -0.907 -7.383 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.683 -2.259 -4.679 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.351 -3.104 -6.178 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.604 -3.300 -6.283 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.527 -1.681 -6.950 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.182 -3.524 -4.830 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.679 -2.300 -3.656 1.00 0.00 H new ATOM 71 N CYS A 7 1.885 -1.278 -7.149 1.00 0.00 N ATOM 72 CA CYS A 7 0.434 -1.384 -7.061 1.00 0.00 C ATOM 73 C CYS A 7 -0.044 -2.737 -7.582 1.00 0.00 C ATOM 74 O CYS A 7 0.551 -3.308 -8.495 1.00 0.00 O ATOM 75 CB CYS A 7 -0.230 -0.256 -7.853 1.00 0.00 C ATOM 76 SG CYS A 7 0.453 -0.019 -9.525 1.00 0.00 S ATOM 0 H CYS A 7 2.259 -1.385 -8.092 1.00 0.00 H new ATOM 0 HA CYS A 7 0.151 -1.297 -6.012 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.297 -0.463 -7.934 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.127 0.675 -7.295 1.00 0.00 H new ATOM 81 N GLY A 8 -1.125 -3.243 -6.995 1.00 0.00 N ATOM 82 CA GLY A 8 -1.665 -4.523 -7.412 1.00 0.00 C ATOM 83 C GLY A 8 -1.809 -5.496 -6.259 1.00 0.00 C ATOM 84 O GLY A 8 -1.870 -5.058 -5.111 1.00 0.00 O ATOM 0 H GLY A 8 -1.636 -2.789 -6.238 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.639 -4.369 -7.877 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.015 -4.958 -8.171 1.00 0.00 H new ATOM 88 N PRO A 9 -1.863 -6.806 -6.582 1.00 0.00 N ATOM 89 CA PRO A 9 -2.479 -7.772 -5.689 1.00 0.00 C ATOM 90 C PRO A 9 -1.572 -8.069 -4.492 1.00 0.00 C ATOM 91 O PRO A 9 -0.877 -9.083 -4.441 1.00 0.00 O ATOM 92 CB PRO A 9 -2.741 -8.995 -6.553 1.00 0.00 C ATOM 93 CG PRO A 9 -2.649 -8.524 -7.995 1.00 0.00 C ATOM 94 CD PRO A 9 -1.787 -7.273 -7.963 1.00 0.00 C ATOM 0 HA PRO A 9 -3.406 -7.406 -5.248 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.009 -9.778 -6.352 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.724 -9.416 -6.343 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.204 -9.290 -8.630 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.637 -8.308 -8.401 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.759 -7.493 -8.251 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.158 -6.519 -8.657 1.00 0.00 H new ATOM 102 N GLY A 10 -1.676 -7.211 -3.482 1.00 0.00 N ATOM 103 CA GLY A 10 -0.958 -7.436 -2.241 1.00 0.00 C ATOM 104 C GLY A 10 -0.288 -6.179 -1.723 1.00 0.00 C ATOM 105 O GLY A 10 0.193 -6.146 -0.590 1.00 0.00 O ATOM 0 H GLY A 10 -2.244 -6.364 -3.501 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.650 -7.812 -1.487 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.205 -8.208 -2.396 1.00 0.00 H new ATOM 109 N TRP A 11 -0.255 -5.143 -2.553 1.00 0.00 N ATOM 110 CA TRP A 11 0.363 -3.878 -2.173 1.00 0.00 C ATOM 111 C TRP A 11 -0.674 -2.762 -2.110 1.00 0.00 C ATOM 112 O TRP A 11 -0.573 -1.852 -1.288 1.00 0.00 O ATOM 113 CB TRP A 11 1.469 -3.508 -3.163 1.00 0.00 C ATOM 114 CG TRP A 11 2.387 -4.649 -3.481 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.255 -5.547 -4.502 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.576 -5.016 -2.773 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.291 -6.449 -4.472 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.115 -6.145 -3.421 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.238 -4.500 -1.657 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.284 -6.764 -2.986 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.398 -5.116 -1.227 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.912 -6.238 -1.891 1.00 0.00 C ATOM 0 H TRP A 11 -0.649 -5.154 -3.494 1.00 0.00 H new ATOM 0 HA TRP A 11 0.799 -4.000 -1.181 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.015 -3.148 -4.086 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.053 -2.684 -2.753 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.454 -5.548 -5.226 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.425 -7.220 -5.126 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.850 -3.635 -1.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.681 -7.629 -3.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.917 -4.726 -0.364 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.821 -6.696 -1.531 1.00 0.00 H new ATOM 133 N GLY A 12 -1.673 -2.839 -2.985 1.00 0.00 N ATOM 134 CA GLY A 12 -2.715 -1.829 -3.011 1.00 0.00 C ATOM 135 C GLY A 12 -2.656 -0.968 -4.257 1.00 0.00 C ATOM 136 O GLY A 12 -2.002 -1.324 -5.237 1.00 0.00 O ATOM 0 H GLY A 12 -1.779 -3.582 -3.676 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.689 -2.315 -2.954 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.624 -1.194 -2.130 1.00 0.00 H new ATOM 140 N GLY A 13 -3.343 0.170 -4.222 1.00 0.00 N ATOM 141 CA GLY A 13 -3.353 1.066 -5.363 1.00 0.00 C ATOM 142 C GLY A 13 -2.557 2.332 -5.115 1.00 0.00 C ATOM 143 O GLY A 13 -1.766 2.402 -4.174 1.00 0.00 O ATOM 0 H GLY A 13 -3.893 0.487 -3.423 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.945 0.548 -6.231 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.383 1.330 -5.605 1.00 0.00 H new ATOM 147 N CYS A 14 -2.765 3.335 -5.961 1.00 0.00 N ATOM 148 CA CYS A 14 -2.060 4.604 -5.831 1.00 0.00 C ATOM 149 C CYS A 14 -3.010 5.711 -5.382 1.00 0.00 C ATOM 150 O CYS A 14 -4.228 5.587 -5.509 1.00 0.00 O ATOM 151 CB CYS A 14 -1.404 4.986 -7.159 1.00 0.00 C ATOM 152 SG CYS A 14 -0.424 3.651 -7.916 1.00 0.00 S ATOM 0 H CYS A 14 -3.417 3.293 -6.745 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.286 4.485 -5.073 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.180 5.295 -7.860 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.758 5.849 -6.998 1.00 0.00 H new ATOM 157 N ARG A 15 -2.443 6.793 -4.858 1.00 0.00 N ATOM 158 CA ARG A 15 -3.239 7.922 -4.390 1.00 0.00 C ATOM 159 C ARG A 15 -2.425 9.212 -4.424 1.00 0.00 C ATOM 160 O ARG A 15 -1.280 9.224 -4.874 1.00 0.00 O ATOM 161 CB ARG A 15 -3.745 7.663 -2.970 1.00 0.00 C ATOM 162 CG ARG A 15 -4.890 6.666 -2.904 1.00 0.00 C ATOM 163 CD ARG A 15 -4.388 5.257 -2.627 1.00 0.00 C ATOM 164 NE ARG A 15 -4.720 4.814 -1.276 1.00 0.00 N ATOM 165 CZ ARG A 15 -4.130 3.786 -0.674 1.00 0.00 C ATOM 166 NH1 ARG A 15 -3.184 3.101 -1.301 1.00 0.00 N ATOM 167 NH2 ARG A 15 -4.487 3.443 0.557 1.00 0.00 N ATOM 0 H ARG A 15 -1.436 6.912 -4.747 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.093 8.034 -5.058 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.919 7.296 -2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.070 8.606 -2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.589 6.964 -2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.440 6.679 -3.845 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.823 4.568 -3.351 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.307 5.224 -2.764 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.444 5.321 -0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.907 3.362 -2.247 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.733 2.313 -0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.215 3.968 1.042 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.034 2.654 1.018 1.00 0.00 H new ATOM 181 N GLY A 16 -3.026 10.297 -3.946 1.00 0.00 N ATOM 182 CA GLY A 16 -2.343 11.578 -3.931 1.00 0.00 C ATOM 183 C GLY A 16 -1.874 12.000 -5.310 1.00 0.00 C ATOM 184 O GLY A 16 -0.748 12.467 -5.474 1.00 0.00 O ATOM 0 H GLY A 16 -3.974 10.312 -3.569 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.012 12.339 -3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.486 11.522 -3.260 1.00 0.00 H new ATOM 188 N GLY A 17 -2.741 11.835 -6.304 1.00 0.00 N ATOM 189 CA GLY A 17 -2.390 12.207 -7.663 1.00 0.00 C ATOM 190 C GLY A 17 -1.641 11.107 -8.389 1.00 0.00 C ATOM 191 O GLY A 17 -1.386 11.208 -9.590 1.00 0.00 O ATOM 0 H GLY A 17 -3.679 11.451 -6.193 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.297 12.451 -8.216 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.777 13.108 -7.643 1.00 0.00 H new ATOM 195 N LEU A 18 -1.286 10.054 -7.661 1.00 0.00 N ATOM 196 CA LEU A 18 -0.560 8.931 -8.243 1.00 0.00 C ATOM 197 C LEU A 18 -1.521 7.930 -8.875 1.00 0.00 C ATOM 198 O LEU A 18 -2.695 7.864 -8.509 1.00 0.00 O ATOM 199 CB LEU A 18 0.287 8.237 -7.175 1.00 0.00 C ATOM 200 CG LEU A 18 1.277 9.127 -6.422 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.146 8.291 -5.493 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.140 9.911 -7.399 1.00 0.00 C ATOM 0 H LEU A 18 -1.489 9.955 -6.666 1.00 0.00 H new ATOM 0 HA LEU A 18 0.096 9.319 -9.022 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.384 7.778 -6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.844 7.429 -7.649 1.00 0.00 H new ATOM 0 HG LEU A 18 0.711 9.836 -5.818 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.844 8.941 -4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.514 7.775 -4.770 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.703 7.558 -6.077 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.838 10.539 -6.845 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.697 9.218 -8.030 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.504 10.539 -8.023 1.00 0.00 H new ATOM 214 N CYS A 19 -1.015 7.150 -9.824 1.00 0.00 N ATOM 215 CA CYS A 19 -1.828 6.150 -10.507 1.00 0.00 C ATOM 216 C CYS A 19 -0.987 4.935 -10.889 1.00 0.00 C ATOM 217 O CYS A 19 0.222 5.042 -11.096 1.00 0.00 O ATOM 218 CB CYS A 19 -2.471 6.752 -11.758 1.00 0.00 C ATOM 219 SG CYS A 19 -3.798 7.950 -11.408 1.00 0.00 S ATOM 0 H CYS A 19 -0.045 7.191 -10.138 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.613 5.827 -9.823 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.699 7.244 -12.350 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.876 5.946 -12.369 1.00 0.00 H new ATOM 224 N CYS A 20 -1.636 3.779 -10.980 1.00 0.00 N ATOM 225 CA CYS A 20 -0.950 2.542 -11.336 1.00 0.00 C ATOM 226 C CYS A 20 -0.507 2.568 -12.796 1.00 0.00 C ATOM 227 O CYS A 20 -1.334 2.609 -13.706 1.00 0.00 O ATOM 228 CB CYS A 20 -1.863 1.339 -11.090 1.00 0.00 C ATOM 229 SG CYS A 20 -0.974 -0.237 -10.878 1.00 0.00 S ATOM 0 H CYS A 20 -2.636 3.673 -10.812 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.065 2.452 -10.707 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.463 1.528 -10.200 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.555 1.244 -11.927 1.00 0.00 H new ATOM 234 N SER A 21 0.805 2.542 -13.011 1.00 0.00 N ATOM 235 CA SER A 21 1.360 2.565 -14.359 1.00 0.00 C ATOM 236 C SER A 21 1.310 1.178 -14.991 1.00 0.00 C ATOM 237 O SER A 21 0.938 0.202 -14.341 1.00 0.00 O ATOM 238 CB SER A 21 2.802 3.074 -14.331 1.00 0.00 C ATOM 239 OG SER A 21 3.694 2.056 -13.911 1.00 0.00 O ATOM 0 H SER A 21 1.503 2.505 -12.268 1.00 0.00 H new ATOM 0 HA SER A 21 0.755 3.242 -14.963 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.087 3.425 -15.323 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.877 3.928 -13.658 1.00 0.00 H new ATOM 0 HG SER A 21 4.609 2.406 -13.903 1.00 0.00 H new ATOM 245 N GLN A 22 1.687 1.100 -16.263 1.00 0.00 N ATOM 246 CA GLN A 22 1.684 -0.167 -16.984 1.00 0.00 C ATOM 247 C GLN A 22 2.754 -1.107 -16.437 1.00 0.00 C ATOM 248 O GLN A 22 2.782 -2.292 -16.770 1.00 0.00 O ATOM 249 CB GLN A 22 1.913 0.071 -18.478 1.00 0.00 C ATOM 250 CG GLN A 22 1.598 -1.139 -19.342 1.00 0.00 C ATOM 251 CD GLN A 22 0.176 -1.633 -19.158 1.00 0.00 C ATOM 252 OE1 GLN A 22 -0.758 -0.840 -19.042 1.00 0.00 O ATOM 253 NE2 GLN A 22 0.006 -2.950 -19.132 1.00 0.00 N ATOM 0 H GLN A 22 1.998 1.899 -16.815 1.00 0.00 H new ATOM 0 HA GLN A 22 0.709 -0.634 -16.843 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.296 0.909 -18.803 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.952 0.360 -18.636 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.757 -0.884 -20.390 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.292 -1.944 -19.101 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.810 -3.570 -19.232 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.928 -3.341 -19.012 1.00 0.00 H new ATOM 262 N TYR A 23 3.632 -0.570 -15.597 1.00 0.00 N ATOM 263 CA TYR A 23 4.705 -1.360 -15.006 1.00 0.00 C ATOM 264 C TYR A 23 4.426 -1.644 -13.533 1.00 0.00 C ATOM 265 O TYR A 23 5.297 -2.114 -12.803 1.00 0.00 O ATOM 266 CB TYR A 23 6.042 -0.632 -15.151 1.00 0.00 C ATOM 267 CG TYR A 23 6.623 -0.704 -16.545 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.207 0.174 -17.539 1.00 0.00 C ATOM 269 CD2 TYR A 23 7.587 -1.651 -16.869 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.735 0.111 -18.814 1.00 0.00 C ATOM 271 CE2 TYR A 23 8.121 -1.720 -18.142 1.00 0.00 C ATOM 272 CZ TYR A 23 7.691 -0.837 -19.110 1.00 0.00 C ATOM 273 OH TYR A 23 8.220 -0.904 -20.379 1.00 0.00 O ATOM 0 H TYR A 23 3.622 0.409 -15.310 1.00 0.00 H new ATOM 0 HA TYR A 23 4.756 -2.310 -15.537 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.908 0.414 -14.876 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.756 -1.058 -14.446 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.458 0.918 -17.311 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.925 -2.345 -16.113 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.401 0.801 -19.575 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.871 -2.461 -18.377 1.00 0.00 H new ATOM 0 HH TYR A 23 8.881 -1.626 -20.420 1.00 0.00 H new ATOM 283 N GLY A 24 3.200 -1.356 -13.104 1.00 0.00 N ATOM 284 CA GLY A 24 2.826 -1.587 -11.721 1.00 0.00 C ATOM 285 C GLY A 24 3.454 -0.584 -10.775 1.00 0.00 C ATOM 286 O GLY A 24 3.480 -0.796 -9.562 1.00 0.00 O ATOM 0 H GLY A 24 2.460 -0.967 -13.689 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.741 -1.539 -11.628 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.126 -2.594 -11.430 1.00 0.00 H new ATOM 290 N TYR A 25 3.964 0.511 -11.329 1.00 0.00 N ATOM 291 CA TYR A 25 4.600 1.548 -10.526 1.00 0.00 C ATOM 292 C TYR A 25 3.728 2.799 -10.463 1.00 0.00 C ATOM 293 O TYR A 25 3.242 3.284 -11.485 1.00 0.00 O ATOM 294 CB TYR A 25 5.973 1.899 -11.102 1.00 0.00 C ATOM 295 CG TYR A 25 6.883 0.703 -11.268 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.990 -0.258 -10.269 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.636 0.533 -12.423 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.821 -1.351 -10.416 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.468 -0.559 -12.580 1.00 0.00 C ATOM 300 CZ TYR A 25 8.557 -1.498 -11.573 1.00 0.00 C ATOM 301 OH TYR A 25 9.385 -2.586 -11.724 1.00 0.00 O ATOM 0 H TYR A 25 3.949 0.703 -12.331 1.00 0.00 H new ATOM 0 HA TYR A 25 4.726 1.162 -9.514 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.839 2.380 -12.071 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.457 2.625 -10.449 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.413 -0.148 -9.363 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.570 1.267 -13.212 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.894 -2.087 -9.629 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.045 -0.677 -13.485 1.00 0.00 H new ATOM 0 HH TYR A 25 9.830 -2.540 -12.596 1.00 0.00 H new ATOM 311 N CYS A 26 3.535 3.317 -9.255 1.00 0.00 N ATOM 312 CA CYS A 26 2.723 4.512 -9.056 1.00 0.00 C ATOM 313 C CYS A 26 3.402 5.738 -9.658 1.00 0.00 C ATOM 314 O CYS A 26 4.592 5.968 -9.448 1.00 0.00 O ATOM 315 CB CYS A 26 2.468 4.737 -7.564 1.00 0.00 C ATOM 316 SG CYS A 26 1.235 3.608 -6.841 1.00 0.00 S ATOM 0 H CYS A 26 3.930 2.928 -8.399 1.00 0.00 H new ATOM 0 HA CYS A 26 1.770 4.362 -9.563 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.408 4.624 -7.025 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.136 5.764 -7.414 1.00 0.00 H new ATOM 321 N GLY A 27 2.635 6.523 -10.409 1.00 0.00 N ATOM 322 CA GLY A 27 3.179 7.717 -11.031 1.00 0.00 C ATOM 323 C GLY A 27 2.118 8.765 -11.301 1.00 0.00 C ATOM 324 O GLY A 27 0.924 8.471 -11.271 1.00 0.00 O ATOM 0 H GLY A 27 1.647 6.354 -10.598 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.948 8.141 -10.385 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.664 7.446 -11.969 1.00 0.00 H new ATOM 328 N SER A 28 2.555 9.993 -11.563 1.00 0.00 N ATOM 329 CA SER A 28 1.634 11.090 -11.834 1.00 0.00 C ATOM 330 C SER A 28 1.611 11.426 -13.322 1.00 0.00 C ATOM 331 O SER A 28 2.587 11.198 -14.036 1.00 0.00 O ATOM 332 CB SER A 28 2.030 12.327 -11.027 1.00 0.00 C ATOM 333 OG SER A 28 3.427 12.358 -10.793 1.00 0.00 O ATOM 0 H SER A 28 3.541 10.253 -11.593 1.00 0.00 H new ATOM 0 HA SER A 28 0.634 10.774 -11.535 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.728 13.227 -11.563 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.499 12.330 -10.075 1.00 0.00 H new ATOM 0 HG SER A 28 3.655 13.159 -10.277 1.00 0.00 H new ATOM 339 N GLY A 29 0.489 11.969 -13.783 1.00 0.00 N ATOM 340 CA GLY A 29 0.358 12.327 -15.183 1.00 0.00 C ATOM 341 C GLY A 29 -0.694 11.503 -15.897 1.00 0.00 C ATOM 342 O GLY A 29 -1.165 10.515 -15.335 1.00 0.00 O ATOM 0 H GLY A 29 -0.332 12.168 -13.212 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.102 13.384 -15.262 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.319 12.193 -15.680 1.00 0.00 H new ATOM 346 N PRO A 30 -1.053 11.926 -17.139 1.00 0.00 N ATOM 347 CA PRO A 30 -2.054 11.212 -17.913 1.00 0.00 C ATOM 348 C PRO A 30 -1.482 9.912 -18.483 1.00 0.00 C ATOM 349 O PRO A 30 -2.206 9.001 -18.887 1.00 0.00 O ATOM 350 CB PRO A 30 -2.491 12.191 -18.990 1.00 0.00 C ATOM 351 CG PRO A 30 -1.395 13.241 -19.068 1.00 0.00 C ATOM 352 CD PRO A 30 -0.517 13.091 -17.837 1.00 0.00 C ATOM 0 HA PRO A 30 -2.906 10.897 -17.310 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.618 11.687 -19.948 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.450 12.645 -18.739 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.805 13.111 -19.975 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.827 14.241 -19.109 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.527 12.942 -18.111 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.558 13.982 -17.210 1.00 0.00 H new ATOM 360 N LYS A 31 -0.156 9.846 -18.507 1.00 0.00 N ATOM 361 CA LYS A 31 0.543 8.673 -19.020 1.00 0.00 C ATOM 362 C LYS A 31 0.516 7.536 -18.003 1.00 0.00 C ATOM 363 O LYS A 31 0.893 6.405 -18.311 1.00 0.00 O ATOM 364 CB LYS A 31 1.991 9.027 -19.366 1.00 0.00 C ATOM 365 CG LYS A 31 2.700 7.959 -20.181 1.00 0.00 C ATOM 366 CD LYS A 31 3.781 8.558 -21.064 1.00 0.00 C ATOM 367 CE LYS A 31 4.907 7.566 -21.318 1.00 0.00 C ATOM 368 NZ LYS A 31 4.848 7.001 -22.694 1.00 0.00 N ATOM 0 H LYS A 31 0.457 10.591 -18.177 1.00 0.00 H new ATOM 0 HA LYS A 31 0.031 8.342 -19.923 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.004 9.965 -19.922 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.546 9.196 -18.443 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.143 7.223 -19.511 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.975 7.431 -20.800 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.346 8.867 -22.014 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.184 9.454 -20.591 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.867 8.060 -21.169 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.849 6.757 -20.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.631 6.330 -22.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.943 6.507 -22.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.929 7.770 -23.389 1.00 0.00 H new ATOM 382 N TYR A 32 0.067 7.843 -16.791 1.00 0.00 N ATOM 383 CA TYR A 32 -0.008 6.847 -15.729 1.00 0.00 C ATOM 384 C TYR A 32 -1.443 6.684 -15.235 1.00 0.00 C ATOM 385 O TYR A 32 -1.851 5.598 -14.825 1.00 0.00 O ATOM 386 CB TYR A 32 0.902 7.243 -14.565 1.00 0.00 C ATOM 387 CG TYR A 32 2.375 7.111 -14.876 1.00 0.00 C ATOM 388 CD1 TYR A 32 2.862 6.012 -15.574 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.281 8.084 -14.472 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.208 5.887 -15.860 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.628 7.968 -14.755 1.00 0.00 C ATOM 392 CZ TYR A 32 5.087 6.868 -15.449 1.00 0.00 C ATOM 393 OH TYR A 32 6.428 6.748 -15.732 1.00 0.00 O ATOM 0 H TYR A 32 -0.250 8.774 -16.520 1.00 0.00 H new ATOM 0 HA TYR A 32 0.328 5.893 -16.136 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.690 8.274 -14.284 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.664 6.622 -13.702 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.177 5.243 -15.898 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.926 8.946 -13.927 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.570 5.026 -16.402 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.318 8.735 -14.435 1.00 0.00 H new ATOM 0 HH TYR A 32 6.909 7.523 -15.374 1.00 0.00 H new ATOM 403 N CYS A 33 -2.204 7.773 -15.279 1.00 0.00 N ATOM 404 CA CYS A 33 -3.593 7.754 -14.837 1.00 0.00 C ATOM 405 C CYS A 33 -4.521 7.344 -15.977 1.00 0.00 C ATOM 406 O CYS A 33 -5.487 6.611 -15.771 1.00 0.00 O ATOM 407 CB CYS A 33 -3.999 9.129 -14.303 1.00 0.00 C ATOM 408 SG CYS A 33 -3.412 9.474 -12.614 1.00 0.00 S ATOM 0 H CYS A 33 -1.882 8.680 -15.617 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.684 7.020 -14.036 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.613 9.896 -14.974 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.086 9.208 -14.321 1.00 0.00 H new ATOM 413 N ALA A 34 -4.219 7.823 -17.180 1.00 0.00 N ATOM 414 CA ALA A 34 -5.023 7.505 -18.353 1.00 0.00 C ATOM 415 C ALA A 34 -4.506 6.252 -19.050 1.00 0.00 C ATOM 416 O ALA A 34 -4.257 6.258 -20.256 1.00 0.00 O ATOM 417 CB ALA A 34 -5.036 8.681 -19.318 1.00 0.00 C ATOM 0 H ALA A 34 -3.423 8.433 -17.367 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.043 7.309 -18.022 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.640 8.430 -20.190 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.460 9.554 -18.822 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.017 8.903 -19.635 1.00 0.00 H new ATOM 423 N HIS A 35 -4.345 5.177 -18.284 1.00 0.00 N ATOM 424 CA HIS A 35 -3.857 3.916 -18.829 1.00 0.00 C ATOM 425 C HIS A 35 -4.115 2.768 -17.857 1.00 0.00 C ATOM 426 O HIS A 35 -3.563 2.738 -16.756 1.00 0.00 O ATOM 427 CB HIS A 35 -2.362 4.013 -19.136 1.00 0.00 C ATOM 428 CG HIS A 35 -1.902 3.046 -20.183 1.00 0.00 C ATOM 429 ND1 HIS A 35 -2.387 1.759 -20.284 1.00 0.00 N ATOM 430 CD2 HIS A 35 -0.996 3.184 -21.179 1.00 0.00 C ATOM 431 CE1 HIS A 35 -1.799 1.147 -21.296 1.00 0.00 C ATOM 432 NE2 HIS A 35 -0.950 1.990 -21.856 1.00 0.00 N ATOM 0 H HIS A 35 -4.546 5.155 -17.284 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.398 3.715 -19.754 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.132 5.027 -19.463 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.799 3.838 -18.219 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.417 4.068 -21.400 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.981 0.130 -21.612 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.357 1.787 -22.660 1.00 0.00 H new TER 441 HIS A 35