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+ -126:sc= 1.4 (180deg=-0.394) USER MOD Single : A 1 SER OG : rot -126:sc= 0.678 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.0758 K(o=-0.076,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.436 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.13) 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= 0.0274 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= -0.316 X(o=-0.32,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.886 0.218 -0.253 1.00 0.00 N ATOM 2 CA SER A 1 1.743 0.054 -1.422 1.00 0.00 C ATOM 3 C SER A 1 3.214 0.021 -1.017 1.00 0.00 C ATOM 4 O SER A 1 3.643 0.764 -0.135 1.00 0.00 O ATOM 5 CB SER A 1 1.502 1.188 -2.420 1.00 0.00 C ATOM 6 OG SER A 1 0.355 1.941 -2.069 1.00 0.00 O ATOM 0 H1 SER A 1 0.177 -0.542 -0.233 1.00 0.00 H new ATOM 0 H2 SER A 1 1.464 0.175 0.610 1.00 0.00 H new ATOM 0 H3 SER A 1 0.405 1.139 -0.302 1.00 0.00 H new ATOM 0 HA SER A 1 1.493 -0.896 -1.895 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.374 1.841 -2.451 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.378 0.775 -3.421 1.00 0.00 H new ATOM 0 HG SER A 1 -0.259 1.976 -2.832 1.00 0.00 H new ATOM 12 N GLY A 2 3.982 -0.846 -1.669 1.00 0.00 N ATOM 13 CA GLY A 2 5.396 -0.961 -1.364 1.00 0.00 C ATOM 14 C GLY A 2 6.116 0.371 -1.443 1.00 0.00 C ATOM 15 O GLY A 2 5.519 1.348 -1.892 1.00 0.00 O ATOM 0 H GLY A 2 3.650 -1.471 -2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.516 -1.377 -0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.859 -1.662 -2.058 1.00 0.00 H new ATOM 19 N PRO A 3 7.392 0.390 -1.003 1.00 0.00 N ATOM 20 CA PRO A 3 8.093 1.645 -0.793 1.00 0.00 C ATOM 21 C PRO A 3 8.507 2.271 -2.127 1.00 0.00 C ATOM 22 O PRO A 3 8.907 3.432 -2.206 1.00 0.00 O ATOM 23 CB PRO A 3 9.278 1.290 0.090 1.00 0.00 C ATOM 24 CG PRO A 3 9.467 -0.212 -0.052 1.00 0.00 C ATOM 25 CD PRO A 3 8.112 -0.762 -0.468 1.00 0.00 C ATOM 0 HA PRO A 3 7.470 2.401 -0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.173 1.828 -0.222 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.088 1.564 1.128 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.228 -0.442 -0.798 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.797 -0.655 0.887 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.216 -1.547 -1.217 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.585 -1.199 0.380 1.00 0.00 H new ATOM 33 N ASN A 4 8.401 1.468 -3.181 1.00 0.00 N ATOM 34 CA ASN A 4 8.758 1.917 -4.522 1.00 0.00 C ATOM 35 C ASN A 4 7.516 2.335 -5.303 1.00 0.00 C ATOM 36 O ASN A 4 7.605 2.734 -6.464 1.00 0.00 O ATOM 37 CB ASN A 4 9.498 0.809 -5.274 1.00 0.00 C ATOM 38 CG ASN A 4 10.998 0.868 -5.061 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.732 1.414 -5.884 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.461 0.304 -3.951 1.00 0.00 N ATOM 0 H ASN A 4 8.071 0.504 -3.132 1.00 0.00 H new ATOM 0 HA ASN A 4 9.414 2.782 -4.426 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.125 -0.161 -4.945 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.282 0.890 -6.339 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.462 0.313 -3.754 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.816 -0.138 -3.296 1.00 0.00 H new ATOM 47 N GLY A 5 6.357 2.241 -4.658 1.00 0.00 N ATOM 48 CA GLY A 5 5.114 2.613 -5.307 1.00 0.00 C ATOM 49 C GLY A 5 4.482 1.457 -6.056 1.00 0.00 C ATOM 50 O GLY A 5 3.763 1.662 -7.034 1.00 0.00 O ATOM 0 H GLY A 5 6.257 1.914 -3.697 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.414 2.983 -4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.301 3.432 -6.001 1.00 0.00 H new ATOM 54 N GLN A 6 4.751 0.239 -5.597 1.00 0.00 N ATOM 55 CA GLN A 6 4.205 -0.954 -6.233 1.00 0.00 C ATOM 56 C GLN A 6 2.700 -1.051 -6.007 1.00 0.00 C ATOM 57 O GLN A 6 2.222 -0.937 -4.878 1.00 0.00 O ATOM 58 CB GLN A 6 4.895 -2.208 -5.691 1.00 0.00 C ATOM 59 CG GLN A 6 6.397 -2.224 -5.924 1.00 0.00 C ATOM 60 CD GLN A 6 7.180 -1.745 -4.717 1.00 0.00 C ATOM 61 OE1 GLN A 6 6.972 -0.634 -4.228 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.086 -2.584 -4.228 1.00 0.00 N ATOM 0 H GLN A 6 5.343 0.052 -4.788 1.00 0.00 H new ATOM 0 HA GLN A 6 4.390 -0.880 -7.305 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.701 -2.286 -4.621 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.453 -3.087 -6.160 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.711 -3.237 -6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.635 -1.593 -6.780 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.225 -3.495 -4.665 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.642 -2.317 -3.416 1.00 0.00 H new ATOM 71 N CYS A 7 1.957 -1.260 -7.089 1.00 0.00 N ATOM 72 CA CYS A 7 0.505 -1.371 -7.010 1.00 0.00 C ATOM 73 C CYS A 7 0.032 -2.716 -7.554 1.00 0.00 C ATOM 74 O CYS A 7 0.631 -3.271 -8.473 1.00 0.00 O ATOM 75 CB CYS A 7 -0.157 -0.233 -7.789 1.00 0.00 C ATOM 76 SG CYS A 7 0.541 0.035 -9.451 1.00 0.00 S ATOM 0 H CYS A 7 2.337 -1.356 -8.031 1.00 0.00 H new ATOM 0 HA CYS A 7 0.217 -1.301 -5.961 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.222 -0.443 -7.884 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.064 0.689 -7.214 1.00 0.00 H new ATOM 81 N GLY A 8 -1.048 -3.234 -6.977 1.00 0.00 N ATOM 82 CA GLY A 8 -1.583 -4.510 -7.415 1.00 0.00 C ATOM 83 C GLY A 8 -1.728 -5.500 -6.277 1.00 0.00 C ATOM 84 O GLY A 8 -1.792 -5.080 -5.123 1.00 0.00 O ATOM 0 H GLY A 8 -1.562 -2.793 -6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.556 -4.352 -7.881 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.929 -4.932 -8.178 1.00 0.00 H new ATOM 88 N PRO A 9 -1.778 -6.806 -6.621 1.00 0.00 N ATOM 89 CA PRO A 9 -2.394 -7.787 -5.744 1.00 0.00 C ATOM 90 C PRO A 9 -1.489 -8.100 -4.550 1.00 0.00 C ATOM 91 O PRO A 9 -0.793 -9.113 -4.512 1.00 0.00 O ATOM 92 CB PRO A 9 -2.651 -8.997 -6.627 1.00 0.00 C ATOM 93 CG PRO A 9 -2.556 -8.504 -8.062 1.00 0.00 C ATOM 94 CD PRO A 9 -1.697 -7.252 -8.008 1.00 0.00 C ATOM 0 HA PRO A 9 -3.323 -7.430 -5.300 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.918 -9.781 -6.436 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.634 -9.423 -6.426 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.108 -9.260 -8.707 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.544 -8.284 -8.467 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.668 -7.466 -8.296 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.067 -6.488 -8.692 1.00 0.00 H new ATOM 102 N GLY A 10 -1.597 -7.257 -3.527 1.00 0.00 N ATOM 103 CA GLY A 10 -0.881 -7.499 -2.288 1.00 0.00 C ATOM 104 C GLY A 10 -0.218 -6.248 -1.748 1.00 0.00 C ATOM 105 O GLY A 10 0.257 -6.231 -0.612 1.00 0.00 O ATOM 0 H GLY A 10 -2.167 -6.411 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.573 -7.890 -1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.124 -8.265 -2.453 1.00 0.00 H new ATOM 109 N TRP A 11 -0.183 -5.200 -2.563 1.00 0.00 N ATOM 110 CA TRP A 11 0.430 -3.939 -2.160 1.00 0.00 C ATOM 111 C TRP A 11 -0.612 -2.829 -2.082 1.00 0.00 C ATOM 112 O TRP A 11 -0.513 -1.929 -1.248 1.00 0.00 O ATOM 113 CB TRP A 11 1.536 -3.550 -3.142 1.00 0.00 C ATOM 114 CG TRP A 11 2.457 -4.683 -3.479 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.330 -5.562 -4.516 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.646 -5.059 -2.775 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.367 -6.463 -4.499 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.189 -6.175 -3.441 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.305 -4.561 -1.648 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.358 -6.799 -3.016 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.465 -5.182 -1.226 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.983 -6.291 -1.909 1.00 0.00 C ATOM 0 H TRP A 11 -0.571 -5.198 -3.506 1.00 0.00 H new ATOM 0 HA TRP A 11 0.865 -4.074 -1.170 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.082 -3.175 -4.059 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.118 -2.732 -2.717 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.531 -5.551 -5.243 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.503 -7.223 -5.166 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.915 -3.706 -1.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.758 -7.654 -3.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.981 -4.806 -0.355 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.893 -6.754 -1.555 1.00 0.00 H new ATOM 133 N GLY A 12 -1.612 -2.898 -2.955 1.00 0.00 N ATOM 134 CA GLY A 12 -2.658 -1.892 -2.967 1.00 0.00 C ATOM 135 C GLY A 12 -2.611 -1.022 -4.208 1.00 0.00 C ATOM 136 O GLY A 12 -1.934 -1.351 -5.181 1.00 0.00 O ATOM 0 H GLY A 12 -1.717 -3.633 -3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.630 -2.382 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.563 -1.263 -2.082 1.00 0.00 H new ATOM 140 N GLY A 13 -3.334 0.094 -4.175 1.00 0.00 N ATOM 141 CA GLY A 13 -3.360 0.995 -5.311 1.00 0.00 C ATOM 142 C GLY A 13 -2.550 2.254 -5.071 1.00 0.00 C ATOM 143 O GLY A 13 -1.737 2.312 -4.148 1.00 0.00 O ATOM 0 H GLY A 13 -3.902 0.389 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.972 0.479 -6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.392 1.267 -5.531 1.00 0.00 H new ATOM 147 N CYS A 14 -2.771 3.266 -5.904 1.00 0.00 N ATOM 148 CA CYS A 14 -2.055 4.530 -5.780 1.00 0.00 C ATOM 149 C CYS A 14 -2.983 5.634 -5.282 1.00 0.00 C ATOM 150 O CYS A 14 -4.206 5.508 -5.346 1.00 0.00 O ATOM 151 CB CYS A 14 -1.445 4.929 -7.125 1.00 0.00 C ATOM 152 SG CYS A 14 -0.468 3.612 -7.919 1.00 0.00 S ATOM 0 H CYS A 14 -3.441 3.235 -6.673 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.255 4.396 -5.052 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.246 5.230 -7.800 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.808 5.801 -6.978 1.00 0.00 H new ATOM 157 N ARG A 15 -2.392 6.716 -4.785 1.00 0.00 N ATOM 158 CA ARG A 15 -3.165 7.842 -4.275 1.00 0.00 C ATOM 159 C ARG A 15 -2.365 9.138 -4.369 1.00 0.00 C ATOM 160 O ARG A 15 -1.254 9.156 -4.897 1.00 0.00 O ATOM 161 CB ARG A 15 -3.578 7.589 -2.824 1.00 0.00 C ATOM 162 CG ARG A 15 -4.654 6.527 -2.673 1.00 0.00 C ATOM 163 CD ARG A 15 -5.063 6.351 -1.219 1.00 0.00 C ATOM 164 NE ARG A 15 -6.122 5.357 -1.064 1.00 0.00 N ATOM 165 CZ ARG A 15 -6.774 5.148 0.074 1.00 0.00 C ATOM 166 NH1 ARG A 15 -6.476 5.860 1.153 1.00 0.00 N ATOM 167 NH2 ARG A 15 -7.726 4.226 0.136 1.00 0.00 N ATOM 0 H ARG A 15 -1.381 6.836 -4.725 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.061 7.943 -4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.700 7.288 -2.253 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.937 8.522 -2.389 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.526 6.804 -3.266 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.288 5.579 -3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.195 6.050 -0.632 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.402 7.307 -0.820 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.375 4.792 -1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.745 6.570 1.110 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.978 5.698 2.026 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.958 3.676 -0.691 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.226 4.067 1.011 1.00 0.00 H new ATOM 181 N GLY A 16 -2.938 10.221 -3.853 1.00 0.00 N ATOM 182 CA GLY A 16 -2.265 11.506 -3.890 1.00 0.00 C ATOM 183 C GLY A 16 -1.912 11.935 -5.300 1.00 0.00 C ATOM 184 O GLY A 16 -0.812 12.427 -5.549 1.00 0.00 O ATOM 0 H GLY A 16 -3.857 10.231 -3.410 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.905 12.261 -3.433 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.356 11.454 -3.291 1.00 0.00 H new ATOM 188 N GLY A 17 -2.847 11.747 -6.227 1.00 0.00 N ATOM 189 CA GLY A 17 -2.608 12.121 -7.608 1.00 0.00 C ATOM 190 C GLY A 17 -1.830 11.066 -8.369 1.00 0.00 C ATOM 191 O GLY A 17 -1.600 11.201 -9.572 1.00 0.00 O ATOM 0 H GLY A 17 -3.766 11.342 -6.046 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.563 12.293 -8.105 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.060 13.063 -7.636 1.00 0.00 H new ATOM 195 N LEU A 18 -1.423 10.014 -7.669 1.00 0.00 N ATOM 196 CA LEU A 18 -0.665 8.931 -8.286 1.00 0.00 C ATOM 197 C LEU A 18 -1.599 7.873 -8.864 1.00 0.00 C ATOM 198 O LEU A 18 -2.732 7.714 -8.409 1.00 0.00 O ATOM 199 CB LEU A 18 0.276 8.293 -7.262 1.00 0.00 C ATOM 200 CG LEU A 18 1.202 9.251 -6.512 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.042 8.495 -5.495 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.093 10.005 -7.488 1.00 0.00 C ATOM 0 H LEU A 18 -1.605 9.887 -6.673 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.075 9.351 -9.100 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.327 7.755 -6.530 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.890 7.553 -7.775 1.00 0.00 H new ATOM 0 HG LEU A 18 0.588 9.976 -5.978 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.695 9.193 -4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.387 8.002 -4.777 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.647 7.747 -6.007 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.745 10.682 -6.937 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.699 9.295 -8.050 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.474 10.579 -8.177 1.00 0.00 H new ATOM 214 N CYS A 19 -1.115 7.150 -9.869 1.00 0.00 N ATOM 215 CA CYS A 19 -1.905 6.105 -10.509 1.00 0.00 C ATOM 216 C CYS A 19 -1.028 4.913 -10.884 1.00 0.00 C ATOM 217 O CYS A 19 0.178 5.055 -11.087 1.00 0.00 O ATOM 218 CB CYS A 19 -2.599 6.654 -11.757 1.00 0.00 C ATOM 219 SG CYS A 19 -3.841 7.941 -11.411 1.00 0.00 S ATOM 0 H CYS A 19 -0.179 7.269 -10.258 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.661 5.769 -9.799 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.845 7.063 -12.429 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.082 5.830 -12.283 1.00 0.00 H new ATOM 224 N CYS A 20 -1.643 3.739 -10.974 1.00 0.00 N ATOM 225 CA CYS A 20 -0.921 2.522 -11.324 1.00 0.00 C ATOM 226 C CYS A 20 -0.477 2.554 -12.784 1.00 0.00 C ATOM 227 O CYS A 20 -1.303 2.603 -13.694 1.00 0.00 O ATOM 228 CB CYS A 20 -1.798 1.293 -11.074 1.00 0.00 C ATOM 229 SG CYS A 20 -0.863 -0.249 -10.822 1.00 0.00 S ATOM 0 H CYS A 20 -2.641 3.605 -10.809 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.034 2.462 -10.693 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.419 1.476 -10.197 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.472 1.162 -11.921 1.00 0.00 H new ATOM 234 N SER A 21 0.835 2.526 -12.998 1.00 0.00 N ATOM 235 CA SER A 21 1.390 2.555 -14.346 1.00 0.00 C ATOM 236 C SER A 21 1.337 1.171 -14.986 1.00 0.00 C ATOM 237 O SER A 21 0.965 0.192 -14.340 1.00 0.00 O ATOM 238 CB SER A 21 2.834 3.060 -14.314 1.00 0.00 C ATOM 239 OG SER A 21 3.723 2.038 -13.897 1.00 0.00 O ATOM 0 H SER A 21 1.533 2.483 -12.255 1.00 0.00 H new ATOM 0 HA SER A 21 0.787 3.236 -14.946 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.121 3.414 -15.304 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.910 3.911 -13.637 1.00 0.00 H new ATOM 0 HG SER A 21 4.639 2.386 -13.886 1.00 0.00 H new ATOM 245 N GLN A 22 1.712 1.100 -16.259 1.00 0.00 N ATOM 246 CA GLN A 22 1.706 -0.163 -16.987 1.00 0.00 C ATOM 247 C GLN A 22 2.787 -1.101 -16.458 1.00 0.00 C ATOM 248 O GLN A 22 2.822 -2.281 -16.806 1.00 0.00 O ATOM 249 CB GLN A 22 1.916 0.084 -18.482 1.00 0.00 C ATOM 250 CG GLN A 22 1.679 -1.147 -19.341 1.00 0.00 C ATOM 251 CD GLN A 22 1.106 -0.806 -20.703 1.00 0.00 C ATOM 252 OE1 GLN A 22 1.480 0.196 -21.313 1.00 0.00 O ATOM 253 NE2 GLN A 22 0.194 -1.640 -21.188 1.00 0.00 N ATOM 0 H GLN A 22 2.024 1.902 -16.807 1.00 0.00 H new ATOM 0 HA GLN A 22 0.735 -0.635 -16.837 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.245 0.879 -18.808 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.934 0.439 -18.644 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.620 -1.682 -19.470 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.997 -1.822 -18.823 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.087 -2.459 -20.648 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.226 -1.462 -22.100 1.00 0.00 H new ATOM 262 N TYR A 23 3.665 -0.568 -15.617 1.00 0.00 N ATOM 263 CA TYR A 23 4.749 -1.357 -15.042 1.00 0.00 C ATOM 264 C TYR A 23 4.461 -1.695 -13.582 1.00 0.00 C ATOM 265 O TYR A 23 5.301 -2.267 -12.889 1.00 0.00 O ATOM 266 CB TYR A 23 6.073 -0.598 -15.150 1.00 0.00 C ATOM 267 CG TYR A 23 6.665 -0.610 -16.541 1.00 0.00 C ATOM 268 CD1 TYR A 23 7.330 -1.730 -17.025 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.562 0.499 -17.371 1.00 0.00 C ATOM 270 CE1 TYR A 23 7.874 -1.745 -18.295 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.101 0.492 -18.643 1.00 0.00 C ATOM 272 CZ TYR A 23 7.756 -0.632 -19.100 1.00 0.00 C ATOM 273 OH TYR A 23 8.296 -0.642 -20.366 1.00 0.00 O ATOM 0 H TYR A 23 3.648 0.407 -15.318 1.00 0.00 H new ATOM 0 HA TYR A 23 4.825 -2.288 -15.604 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.916 0.435 -14.840 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.790 -1.034 -14.455 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.423 -2.604 -16.398 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.052 1.382 -17.016 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.389 -2.624 -18.655 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.010 1.362 -19.276 1.00 0.00 H new ATOM 0 HH TYR A 23 8.124 0.219 -20.802 1.00 0.00 H new ATOM 283 N GLY A 24 3.266 -1.338 -13.123 1.00 0.00 N ATOM 284 CA GLY A 24 2.887 -1.611 -11.749 1.00 0.00 C ATOM 285 C GLY A 24 3.489 -0.620 -10.773 1.00 0.00 C ATOM 286 O GLY A 24 3.504 -0.858 -9.565 1.00 0.00 O ATOM 0 H GLY A 24 2.553 -0.864 -13.678 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.801 -1.586 -11.663 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.205 -2.619 -11.481 1.00 0.00 H new ATOM 290 N TYR A 25 3.988 0.494 -11.297 1.00 0.00 N ATOM 291 CA TYR A 25 4.599 1.524 -10.464 1.00 0.00 C ATOM 292 C TYR A 25 3.736 2.782 -10.433 1.00 0.00 C ATOM 293 O TYR A 25 3.297 3.274 -11.473 1.00 0.00 O ATOM 294 CB TYR A 25 5.998 1.864 -10.980 1.00 0.00 C ATOM 295 CG TYR A 25 6.995 0.740 -10.811 1.00 0.00 C ATOM 296 CD1 TYR A 25 7.079 -0.287 -11.743 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.855 0.706 -9.719 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.988 -1.316 -11.592 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.768 -0.318 -9.561 1.00 0.00 C ATOM 300 CZ TYR A 25 8.831 -1.327 -10.500 1.00 0.00 C ATOM 301 OH TYR A 25 9.739 -2.350 -10.346 1.00 0.00 O ATOM 0 H TYR A 25 3.982 0.707 -12.294 1.00 0.00 H new ATOM 0 HA TYR A 25 4.679 1.135 -9.449 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.933 2.125 -12.036 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.365 2.746 -10.456 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.422 -0.281 -12.600 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.808 1.494 -8.982 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.039 -2.108 -12.325 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.429 -0.329 -8.707 1.00 0.00 H new ATOM 0 HH TYR A 25 10.257 -2.207 -9.526 1.00 0.00 H new ATOM 311 N CYS A 26 3.497 3.298 -9.232 1.00 0.00 N ATOM 312 CA CYS A 26 2.688 4.498 -9.062 1.00 0.00 C ATOM 313 C CYS A 26 3.387 5.715 -9.662 1.00 0.00 C ATOM 314 O CYS A 26 4.580 5.927 -9.447 1.00 0.00 O ATOM 315 CB CYS A 26 2.402 4.741 -7.579 1.00 0.00 C ATOM 316 SG CYS A 26 1.206 3.574 -6.852 1.00 0.00 S ATOM 0 H CYS A 26 3.853 2.903 -8.362 1.00 0.00 H new ATOM 0 HA CYS A 26 1.745 4.347 -9.587 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.338 4.678 -7.024 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.025 5.756 -7.454 1.00 0.00 H new ATOM 321 N GLY A 27 2.635 6.512 -10.415 1.00 0.00 N ATOM 322 CA GLY A 27 3.198 7.697 -11.033 1.00 0.00 C ATOM 323 C GLY A 27 2.138 8.705 -11.429 1.00 0.00 C ATOM 324 O GLY A 27 0.948 8.391 -11.443 1.00 0.00 O ATOM 0 H GLY A 27 1.645 6.357 -10.608 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.899 8.165 -10.342 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.767 7.407 -11.916 1.00 0.00 H new ATOM 328 N SER A 28 2.569 9.921 -11.750 1.00 0.00 N ATOM 329 CA SER A 28 1.647 10.980 -12.143 1.00 0.00 C ATOM 330 C SER A 28 1.656 11.175 -13.656 1.00 0.00 C ATOM 331 O SER A 28 2.477 10.593 -14.363 1.00 0.00 O ATOM 332 CB SER A 28 2.016 12.291 -11.446 1.00 0.00 C ATOM 333 OG SER A 28 3.407 12.356 -11.187 1.00 0.00 O ATOM 0 H SER A 28 3.551 10.197 -11.746 1.00 0.00 H new ATOM 0 HA SER A 28 0.643 10.685 -11.839 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.719 13.134 -12.070 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.464 12.377 -10.510 1.00 0.00 H new ATOM 0 HG SER A 28 3.618 13.204 -10.743 1.00 0.00 H new ATOM 339 N GLY A 29 0.735 12.000 -14.146 1.00 0.00 N ATOM 340 CA GLY A 29 0.653 12.258 -15.572 1.00 0.00 C ATOM 341 C GLY A 29 -0.484 11.506 -16.233 1.00 0.00 C ATOM 342 O GLY A 29 -1.039 10.597 -15.617 1.00 0.00 O ATOM 0 H GLY A 29 0.044 12.494 -13.581 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.522 13.327 -15.738 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.594 11.975 -16.044 1.00 0.00 H new ATOM 346 N PRO A 30 -0.819 11.900 -17.490 1.00 0.00 N ATOM 347 CA PRO A 30 -1.896 11.250 -18.217 1.00 0.00 C ATOM 348 C PRO A 30 -1.460 9.875 -18.728 1.00 0.00 C ATOM 349 O PRO A 30 -2.274 9.014 -19.064 1.00 0.00 O ATOM 350 CB PRO A 30 -2.253 12.213 -19.337 1.00 0.00 C ATOM 351 CG PRO A 30 -1.062 13.147 -19.479 1.00 0.00 C ATOM 352 CD PRO A 30 -0.184 12.973 -18.251 1.00 0.00 C ATOM 0 HA PRO A 30 -2.765 11.049 -17.590 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.442 11.677 -20.267 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.160 12.769 -19.099 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.502 12.916 -20.385 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.396 14.181 -19.566 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.837 12.711 -18.528 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.130 13.893 -17.669 1.00 0.00 H new ATOM 360 N LYS A 31 -0.146 9.685 -18.778 1.00 0.00 N ATOM 361 CA LYS A 31 0.428 8.427 -19.241 1.00 0.00 C ATOM 362 C LYS A 31 0.425 7.385 -18.127 1.00 0.00 C ATOM 363 O LYS A 31 0.749 6.219 -18.354 1.00 0.00 O ATOM 364 CB LYS A 31 1.857 8.649 -19.742 1.00 0.00 C ATOM 365 CG LYS A 31 1.935 9.027 -21.211 1.00 0.00 C ATOM 366 CD LYS A 31 3.340 8.845 -21.760 1.00 0.00 C ATOM 367 CE LYS A 31 4.302 9.870 -21.181 1.00 0.00 C ATOM 368 NZ LYS A 31 5.714 9.399 -21.235 1.00 0.00 N ATOM 0 H LYS A 31 0.542 10.386 -18.503 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.186 8.057 -20.062 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.323 9.435 -19.148 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.436 7.740 -19.578 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.238 8.414 -21.783 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.626 10.064 -21.338 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.695 7.841 -21.529 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.322 8.935 -22.846 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.210 10.806 -21.732 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.029 10.081 -20.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.338 10.126 -20.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.808 8.519 -20.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.983 9.222 -22.224 1.00 0.00 H new ATOM 382 N TYR A 32 0.056 7.813 -16.925 1.00 0.00 N ATOM 383 CA TYR A 32 0.011 6.916 -15.775 1.00 0.00 C ATOM 384 C TYR A 32 -1.407 6.807 -15.225 1.00 0.00 C ATOM 385 O TYR A 32 -1.808 5.761 -14.711 1.00 0.00 O ATOM 386 CB TYR A 32 0.959 7.410 -14.681 1.00 0.00 C ATOM 387 CG TYR A 32 2.421 7.221 -15.015 1.00 0.00 C ATOM 388 CD1 TYR A 32 2.997 7.875 -16.097 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.227 6.387 -14.250 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.332 7.705 -16.407 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.564 6.212 -14.551 1.00 0.00 C ATOM 392 CZ TYR A 32 5.112 6.873 -15.631 1.00 0.00 C ATOM 393 OH TYR A 32 6.442 6.701 -15.936 1.00 0.00 O ATOM 0 H TYR A 32 -0.216 8.775 -16.721 1.00 0.00 H new ATOM 0 HA TYR A 32 0.330 5.927 -16.104 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.770 8.468 -14.499 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.736 6.883 -13.753 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.390 8.528 -16.707 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.801 5.866 -13.405 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.763 8.221 -17.252 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.177 5.562 -13.944 1.00 0.00 H new ATOM 0 HH TYR A 32 6.848 6.085 -15.291 1.00 0.00 H new ATOM 403 N CYS A 33 -2.163 7.894 -15.335 1.00 0.00 N ATOM 404 CA CYS A 33 -3.538 7.922 -14.850 1.00 0.00 C ATOM 405 C CYS A 33 -4.520 7.617 -15.977 1.00 0.00 C ATOM 406 O CYS A 33 -5.599 7.075 -15.744 1.00 0.00 O ATOM 407 CB CYS A 33 -3.856 9.288 -14.237 1.00 0.00 C ATOM 408 SG CYS A 33 -3.282 9.485 -12.520 1.00 0.00 S ATOM 0 H CYS A 33 -1.847 8.768 -15.756 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.642 7.153 -14.084 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.402 10.065 -14.852 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.934 9.446 -14.269 1.00 0.00 H new ATOM 413 N ALA A 34 -4.136 7.970 -17.200 1.00 0.00 N ATOM 414 CA ALA A 34 -4.981 7.731 -18.364 1.00 0.00 C ATOM 415 C ALA A 34 -6.418 8.166 -18.097 1.00 0.00 C ATOM 416 O ALA A 34 -7.362 7.425 -18.372 1.00 0.00 O ATOM 417 CB ALA A 34 -4.935 6.262 -18.757 1.00 0.00 C ATOM 0 H ALA A 34 -3.246 8.422 -17.410 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.596 8.328 -19.191 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.570 6.098 -19.627 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.910 5.982 -18.998 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.292 5.652 -17.927 1.00 0.00 H new ATOM 423 N HIS A 35 -6.577 9.371 -17.560 1.00 0.00 N ATOM 424 CA HIS A 35 -7.900 9.904 -17.256 1.00 0.00 C ATOM 425 C HIS A 35 -8.400 10.795 -18.389 1.00 0.00 C ATOM 426 O HIS A 35 -9.263 10.395 -19.172 1.00 0.00 O ATOM 427 CB HIS A 35 -7.867 10.693 -15.947 1.00 0.00 C ATOM 428 CG HIS A 35 -7.107 11.980 -16.043 1.00 0.00 C ATOM 429 ND1 HIS A 35 -5.799 12.114 -15.628 1.00 0.00 N ATOM 430 CD2 HIS A 35 -7.478 13.195 -16.511 1.00 0.00 C ATOM 431 CE1 HIS A 35 -5.398 13.356 -15.836 1.00 0.00 C ATOM 432 NE2 HIS A 35 -6.399 14.032 -16.371 1.00 0.00 N ATOM 0 H HIS A 35 -5.806 9.997 -17.326 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.587 9.065 -17.148 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.889 10.907 -15.635 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.420 10.073 -15.170 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.443 13.457 -16.919 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.419 13.751 -15.608 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.374 15.016 -16.637 1.00 0.00 H new TER 441 HIS A 35