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+ -120:sc= 1.15 (180deg=-0.00558) USER MOD Single : A 1 SER OG : rot -109:sc= 0.487 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.112 K(o=0.11,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.418 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) 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= 0.0242 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.423 0.239 -0.471 1.00 0.00 N ATOM 2 CA SER A 1 2.214 0.016 -1.675 1.00 0.00 C ATOM 3 C SER A 1 3.694 -0.128 -1.334 1.00 0.00 C ATOM 4 O SER A 1 4.208 0.554 -0.448 1.00 0.00 O ATOM 5 CB SER A 1 2.016 1.169 -2.661 1.00 0.00 C ATOM 6 OG SER A 1 1.246 2.208 -2.083 1.00 0.00 O ATOM 0 H1 SER A 1 0.725 -0.525 -0.368 1.00 0.00 H new ATOM 0 H2 SER A 1 2.050 0.250 0.359 1.00 0.00 H new ATOM 0 H3 SER A 1 0.929 1.151 -0.544 1.00 0.00 H new ATOM 0 HA SER A 1 1.874 -0.911 -2.137 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.986 1.559 -2.969 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.521 0.802 -3.560 1.00 0.00 H new ATOM 0 HG SER A 1 0.360 2.231 -2.502 1.00 0.00 H new ATOM 12 N GLY A 2 4.374 -1.022 -2.045 1.00 0.00 N ATOM 13 CA GLY A 2 5.789 -1.241 -1.804 1.00 0.00 C ATOM 14 C GLY A 2 6.594 0.041 -1.878 1.00 0.00 C ATOM 15 O GLY A 2 6.049 1.069 -2.279 1.00 0.00 O ATOM 0 H GLY A 2 3.971 -1.599 -2.783 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.921 -1.693 -0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.174 -1.951 -2.536 1.00 0.00 H new ATOM 19 N PRO A 3 7.884 -0.039 -1.489 1.00 0.00 N ATOM 20 CA PRO A 3 8.678 1.160 -1.275 1.00 0.00 C ATOM 21 C PRO A 3 9.083 1.794 -2.608 1.00 0.00 C ATOM 22 O PRO A 3 9.558 2.926 -2.675 1.00 0.00 O ATOM 23 CB PRO A 3 9.868 0.702 -0.449 1.00 0.00 C ATOM 24 CG PRO A 3 9.949 -0.804 -0.636 1.00 0.00 C ATOM 25 CD PRO A 3 8.544 -1.251 -1.011 1.00 0.00 C ATOM 0 HA PRO A 3 8.127 1.942 -0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.785 1.187 -0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.736 0.959 0.602 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.663 -1.063 -1.417 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.284 -1.294 0.278 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.566 -2.020 -1.783 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.021 -1.675 -0.153 1.00 0.00 H new ATOM 33 N ASN A 4 8.882 1.029 -3.677 1.00 0.00 N ATOM 34 CA ASN A 4 9.217 1.490 -5.020 1.00 0.00 C ATOM 35 C ASN A 4 7.974 1.986 -5.751 1.00 0.00 C ATOM 36 O ASN A 4 8.042 2.388 -6.912 1.00 0.00 O ATOM 37 CB ASN A 4 9.877 0.364 -5.818 1.00 0.00 C ATOM 38 CG ASN A 4 11.385 0.350 -5.661 1.00 0.00 C ATOM 39 OD1 ASN A 4 12.113 0.878 -6.502 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.862 -0.256 -4.580 1.00 0.00 N ATOM 0 H ASN A 4 8.489 0.088 -3.639 1.00 0.00 H new ATOM 0 HA ASN A 4 9.917 2.320 -4.928 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.472 -0.594 -5.492 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.625 0.474 -6.873 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.869 -0.297 -4.421 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.222 -0.680 -3.909 1.00 0.00 H new ATOM 47 N GLY A 5 6.837 1.955 -5.062 1.00 0.00 N ATOM 48 CA GLY A 5 5.594 2.404 -5.662 1.00 0.00 C ATOM 49 C GLY A 5 4.801 1.266 -6.274 1.00 0.00 C ATOM 50 O GLY A 5 3.973 1.484 -7.158 1.00 0.00 O ATOM 0 H GLY A 5 6.755 1.627 -4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.987 2.900 -4.905 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.812 3.145 -6.431 1.00 0.00 H new ATOM 54 N GLN A 6 5.056 0.049 -5.804 1.00 0.00 N ATOM 55 CA GLN A 6 4.360 -1.127 -6.313 1.00 0.00 C ATOM 56 C GLN A 6 2.874 -1.069 -5.976 1.00 0.00 C ATOM 57 O GLN A 6 2.496 -0.821 -4.831 1.00 0.00 O ATOM 58 CB GLN A 6 4.978 -2.401 -5.734 1.00 0.00 C ATOM 59 CG GLN A 6 6.404 -2.651 -6.197 1.00 0.00 C ATOM 60 CD GLN A 6 7.436 -2.146 -5.209 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.351 -1.016 -4.728 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.419 -2.984 -4.899 1.00 0.00 N ATOM 0 H GLN A 6 5.739 -0.148 -5.072 1.00 0.00 H new ATOM 0 HA GLN A 6 4.467 -1.140 -7.398 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.964 -2.339 -4.646 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.360 -3.254 -6.013 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.549 -3.720 -6.353 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.560 -2.164 -7.160 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.451 -3.912 -5.322 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.142 -2.700 -4.238 1.00 0.00 H new ATOM 71 N CYS A 7 2.035 -1.300 -6.980 1.00 0.00 N ATOM 72 CA CYS A 7 0.590 -1.274 -6.791 1.00 0.00 C ATOM 73 C CYS A 7 -0.059 -2.520 -7.387 1.00 0.00 C ATOM 74 O CYS A 7 0.415 -3.064 -8.383 1.00 0.00 O ATOM 75 CB CYS A 7 -0.006 -0.019 -7.432 1.00 0.00 C ATOM 76 SG CYS A 7 0.600 0.316 -9.116 1.00 0.00 S ATOM 0 H CYS A 7 2.332 -1.507 -7.934 1.00 0.00 H new ATOM 0 HA CYS A 7 0.389 -1.258 -5.720 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.091 -0.119 -7.461 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.218 0.840 -6.799 1.00 0.00 H new ATOM 81 N GLY A 8 -1.149 -2.966 -6.769 1.00 0.00 N ATOM 82 CA GLY A 8 -1.846 -4.144 -7.252 1.00 0.00 C ATOM 83 C GLY A 8 -2.022 -5.195 -6.175 1.00 0.00 C ATOM 84 O GLY A 8 -1.979 -4.855 -4.994 1.00 0.00 O ATOM 0 H GLY A 8 -1.561 -2.533 -5.943 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.824 -3.852 -7.634 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.292 -4.573 -8.087 1.00 0.00 H new ATOM 88 N PRO A 9 -2.220 -6.462 -6.600 1.00 0.00 N ATOM 89 CA PRO A 9 -2.879 -7.441 -5.752 1.00 0.00 C ATOM 90 C PRO A 9 -1.944 -7.923 -4.642 1.00 0.00 C ATOM 91 O PRO A 9 -1.347 -8.996 -4.716 1.00 0.00 O ATOM 92 CB PRO A 9 -3.304 -8.555 -6.696 1.00 0.00 C ATOM 93 CG PRO A 9 -3.243 -7.971 -8.098 1.00 0.00 C ATOM 94 CD PRO A 9 -2.262 -6.813 -8.016 1.00 0.00 C ATOM 0 HA PRO A 9 -3.741 -7.030 -5.227 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.642 -9.416 -6.604 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.311 -8.900 -6.462 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.909 -8.717 -8.819 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.226 -7.630 -8.424 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.277 -7.102 -8.382 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.593 -5.970 -8.623 1.00 0.00 H new ATOM 102 N GLY A 10 -1.913 -7.151 -3.559 1.00 0.00 N ATOM 103 CA GLY A 10 -1.156 -7.549 -2.386 1.00 0.00 C ATOM 104 C GLY A 10 -0.353 -6.405 -1.799 1.00 0.00 C ATOM 105 O GLY A 10 0.181 -6.515 -0.695 1.00 0.00 O ATOM 0 H GLY A 10 -2.398 -6.258 -3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.840 -7.935 -1.630 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.482 -8.363 -2.651 1.00 0.00 H new ATOM 109 N TRP A 11 -0.266 -5.305 -2.539 1.00 0.00 N ATOM 110 CA TRP A 11 0.480 -4.137 -2.085 1.00 0.00 C ATOM 111 C TRP A 11 -0.448 -2.943 -1.885 1.00 0.00 C ATOM 112 O TRP A 11 -0.228 -2.116 -1.001 1.00 0.00 O ATOM 113 CB TRP A 11 1.576 -3.783 -3.092 1.00 0.00 C ATOM 114 CG TRP A 11 2.376 -4.968 -3.540 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.127 -5.764 -4.621 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.554 -5.492 -2.916 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.079 -6.752 -4.707 1.00 0.00 N ATOM 118 CE2 TRP A 11 3.966 -6.606 -3.674 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.302 -5.127 -1.794 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.091 -7.356 -3.342 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.418 -5.873 -1.466 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.804 -6.977 -2.238 1.00 0.00 C ATOM 0 H TRP A 11 -0.702 -5.198 -3.455 1.00 0.00 H new ATOM 0 HA TRP A 11 0.941 -4.380 -1.128 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.121 -3.311 -3.963 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.247 -3.049 -2.645 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.303 -5.636 -5.308 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.118 -7.476 -5.424 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.013 -4.277 -1.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.390 -8.207 -3.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.003 -5.601 -0.600 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.682 -7.540 -1.956 1.00 0.00 H new ATOM 133 N GLY A 12 -1.486 -2.861 -2.711 1.00 0.00 N ATOM 134 CA GLY A 12 -2.432 -1.764 -2.607 1.00 0.00 C ATOM 135 C GLY A 12 -2.273 -0.754 -3.725 1.00 0.00 C ATOM 136 O GLY A 12 -1.669 -1.048 -4.756 1.00 0.00 O ATOM 0 H GLY A 12 -1.689 -3.534 -3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.447 -2.161 -2.622 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.299 -1.264 -1.648 1.00 0.00 H new ATOM 140 N GLY A 13 -2.820 0.441 -3.523 1.00 0.00 N ATOM 141 CA GLY A 13 -2.727 1.480 -4.533 1.00 0.00 C ATOM 142 C GLY A 13 -2.195 2.785 -3.974 1.00 0.00 C ATOM 143 O GLY A 13 -1.632 2.817 -2.880 1.00 0.00 O ATOM 0 H GLY A 13 -3.326 0.708 -2.678 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.076 1.142 -5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.712 1.649 -4.968 1.00 0.00 H new ATOM 147 N CYS A 14 -2.372 3.865 -4.728 1.00 0.00 N ATOM 148 CA CYS A 14 -1.905 5.179 -4.304 1.00 0.00 C ATOM 149 C CYS A 14 -3.033 6.204 -4.369 1.00 0.00 C ATOM 150 O CYS A 14 -4.069 5.964 -4.989 1.00 0.00 O ATOM 151 CB CYS A 14 -0.736 5.635 -5.180 1.00 0.00 C ATOM 152 SG CYS A 14 0.706 4.522 -5.134 1.00 0.00 S ATOM 0 H CYS A 14 -2.836 3.856 -5.636 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.567 5.101 -3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.081 5.723 -6.210 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.424 6.630 -4.862 1.00 0.00 H new ATOM 157 N ARG A 15 -2.824 7.348 -3.724 1.00 0.00 N ATOM 158 CA ARG A 15 -3.823 8.409 -3.707 1.00 0.00 C ATOM 159 C ARG A 15 -4.131 8.888 -5.123 1.00 0.00 C ATOM 160 O ARG A 15 -3.434 8.537 -6.073 1.00 0.00 O ATOM 161 CB ARG A 15 -3.336 9.583 -2.855 1.00 0.00 C ATOM 162 CG ARG A 15 -3.011 9.201 -1.420 1.00 0.00 C ATOM 163 CD ARG A 15 -4.228 9.338 -0.518 1.00 0.00 C ATOM 164 NE ARG A 15 -3.898 9.102 0.885 1.00 0.00 N ATOM 165 CZ ARG A 15 -4.810 8.891 1.828 1.00 0.00 C ATOM 166 NH1 ARG A 15 -6.099 8.886 1.520 1.00 0.00 N ATOM 167 NH2 ARG A 15 -4.431 8.683 3.083 1.00 0.00 N ATOM 0 H ARG A 15 -1.972 7.563 -3.207 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.737 8.006 -3.271 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.448 10.013 -3.318 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.101 10.360 -2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.648 8.174 -1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.207 9.835 -1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.650 10.337 -0.628 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.995 8.631 -0.834 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.915 9.099 1.156 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.394 9.044 0.556 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.796 8.724 2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.440 8.685 3.323 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.131 8.521 3.807 1.00 0.00 H new ATOM 181 N GLY A 16 -5.182 9.692 -5.254 1.00 0.00 N ATOM 182 CA GLY A 16 -5.565 10.205 -6.556 1.00 0.00 C ATOM 183 C GLY A 16 -4.402 10.836 -7.296 1.00 0.00 C ATOM 184 O GLY A 16 -4.262 10.667 -8.506 1.00 0.00 O ATOM 0 H GLY A 16 -5.775 9.997 -4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.976 9.393 -7.156 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.357 10.944 -6.433 1.00 0.00 H new ATOM 188 N GLY A 17 -3.566 11.568 -6.566 1.00 0.00 N ATOM 189 CA GLY A 17 -2.421 12.217 -7.178 1.00 0.00 C ATOM 190 C GLY A 17 -1.578 11.257 -7.993 1.00 0.00 C ATOM 191 O GLY A 17 -1.008 11.636 -9.017 1.00 0.00 O ATOM 0 H GLY A 17 -3.661 11.723 -5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.767 13.027 -7.820 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.804 12.667 -6.401 1.00 0.00 H new ATOM 195 N LEU A 18 -1.496 10.012 -7.539 1.00 0.00 N ATOM 196 CA LEU A 18 -0.714 8.994 -8.232 1.00 0.00 C ATOM 197 C LEU A 18 -1.624 7.950 -8.872 1.00 0.00 C ATOM 198 O LEU A 18 -2.776 7.785 -8.470 1.00 0.00 O ATOM 199 CB LEU A 18 0.255 8.317 -7.261 1.00 0.00 C ATOM 200 CG LEU A 18 1.274 9.232 -6.582 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.180 8.431 -5.660 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.094 9.981 -7.622 1.00 0.00 C ATOM 0 H LEU A 18 -1.962 9.682 -6.693 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.144 9.484 -9.021 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.328 7.818 -6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.797 7.541 -7.802 1.00 0.00 H new ATOM 0 HG LEU A 18 0.734 9.963 -5.980 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.899 9.099 -5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.579 7.942 -4.894 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.713 7.677 -6.239 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.814 10.628 -7.121 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.624 9.266 -8.251 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.432 10.587 -8.240 1.00 0.00 H new ATOM 214 N CYS A 19 -1.098 7.246 -9.868 1.00 0.00 N ATOM 215 CA CYS A 19 -1.862 6.216 -10.563 1.00 0.00 C ATOM 216 C CYS A 19 -0.983 5.010 -10.883 1.00 0.00 C ATOM 217 O CYS A 19 0.226 5.143 -11.077 1.00 0.00 O ATOM 218 CB CYS A 19 -2.463 6.779 -11.852 1.00 0.00 C ATOM 219 SG CYS A 19 -3.773 8.016 -11.583 1.00 0.00 S ATOM 0 H CYS A 19 -0.146 7.369 -10.212 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.669 5.892 -9.906 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.667 7.231 -12.444 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.870 5.956 -12.440 1.00 0.00 H new ATOM 224 N CYS A 20 -1.598 3.834 -10.937 1.00 0.00 N ATOM 225 CA CYS A 20 -0.874 2.604 -11.233 1.00 0.00 C ATOM 226 C CYS A 20 -0.456 2.558 -12.700 1.00 0.00 C ATOM 227 O CYS A 20 -1.299 2.586 -13.597 1.00 0.00 O ATOM 228 CB CYS A 20 -1.737 1.386 -10.899 1.00 0.00 C ATOM 229 SG CYS A 20 -0.784 -0.102 -10.456 1.00 0.00 S ATOM 0 H CYS A 20 -2.598 3.707 -10.779 1.00 0.00 H new ATOM 0 HA CYS A 20 0.025 2.584 -10.616 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.400 1.640 -10.072 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.370 1.157 -11.756 1.00 0.00 H new ATOM 234 N SER A 21 0.850 2.488 -12.936 1.00 0.00 N ATOM 235 CA SER A 21 1.380 2.442 -14.293 1.00 0.00 C ATOM 236 C SER A 21 1.283 1.031 -14.867 1.00 0.00 C ATOM 237 O SER A 21 0.911 0.090 -14.167 1.00 0.00 O ATOM 238 CB SER A 21 2.836 2.912 -14.311 1.00 0.00 C ATOM 239 OG SER A 21 3.708 1.888 -13.866 1.00 0.00 O ATOM 0 H SER A 21 1.561 2.462 -12.205 1.00 0.00 H new ATOM 0 HA SER A 21 0.782 3.110 -14.913 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.111 3.215 -15.321 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.946 3.790 -13.674 1.00 0.00 H new ATOM 0 HG SER A 21 4.632 2.213 -13.888 1.00 0.00 H new ATOM 245 N GLN A 22 1.619 0.895 -16.146 1.00 0.00 N ATOM 246 CA GLN A 22 1.569 -0.400 -16.815 1.00 0.00 C ATOM 247 C GLN A 22 2.643 -1.336 -16.270 1.00 0.00 C ATOM 248 O GLN A 22 2.644 -2.532 -16.562 1.00 0.00 O ATOM 249 CB GLN A 22 1.747 -0.225 -18.324 1.00 0.00 C ATOM 250 CG GLN A 22 2.998 0.549 -18.704 1.00 0.00 C ATOM 251 CD GLN A 22 2.697 1.760 -19.565 1.00 0.00 C ATOM 252 OE1 GLN A 22 2.714 2.895 -19.088 1.00 0.00 O ATOM 253 NE2 GLN A 22 2.419 1.524 -20.842 1.00 0.00 N ATOM 0 H GLN A 22 1.928 1.665 -16.739 1.00 0.00 H new ATOM 0 HA GLN A 22 0.593 -0.844 -16.620 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.782 -1.208 -18.794 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.875 0.290 -18.727 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.511 0.871 -17.798 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.681 -0.111 -19.239 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.416 0.567 -21.195 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.208 2.300 -21.470 1.00 0.00 H new ATOM 262 N TYR A 23 3.555 -0.784 -15.477 1.00 0.00 N ATOM 263 CA TYR A 23 4.635 -1.569 -14.893 1.00 0.00 C ATOM 264 C TYR A 23 4.382 -1.828 -13.411 1.00 0.00 C ATOM 265 O TYR A 23 5.255 -2.318 -12.696 1.00 0.00 O ATOM 266 CB TYR A 23 5.973 -0.850 -15.076 1.00 0.00 C ATOM 267 CG TYR A 23 6.308 -0.552 -16.520 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.177 -1.529 -17.499 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.756 0.706 -16.904 1.00 0.00 C ATOM 270 CE1 TYR A 23 6.483 -1.261 -18.820 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.062 0.982 -18.222 1.00 0.00 C ATOM 272 CZ TYR A 23 6.924 -0.004 -19.176 1.00 0.00 C ATOM 273 OH TYR A 23 7.230 0.267 -20.490 1.00 0.00 O ATOM 0 H TYR A 23 3.567 0.204 -15.224 1.00 0.00 H new ATOM 0 HA TYR A 23 4.672 -2.528 -15.409 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.953 0.085 -14.516 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.766 -1.462 -14.647 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.830 -2.514 -17.223 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.867 1.481 -16.160 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.377 -2.032 -19.569 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.408 1.965 -18.504 1.00 0.00 H new ATOM 0 HH TYR A 23 7.525 1.198 -20.572 1.00 0.00 H new ATOM 283 N GLY A 24 3.178 -1.494 -12.956 1.00 0.00 N ATOM 284 CA GLY A 24 2.829 -1.696 -11.562 1.00 0.00 C ATOM 285 C GLY A 24 3.455 -0.659 -10.651 1.00 0.00 C ATOM 286 O GLY A 24 3.466 -0.820 -9.430 1.00 0.00 O ATOM 0 H GLY A 24 2.438 -1.087 -13.528 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.745 -1.663 -11.454 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.150 -2.690 -11.251 1.00 0.00 H new ATOM 290 N TYR A 25 3.978 0.409 -11.244 1.00 0.00 N ATOM 291 CA TYR A 25 4.612 1.475 -10.478 1.00 0.00 C ATOM 292 C TYR A 25 3.731 2.720 -10.445 1.00 0.00 C ATOM 293 O TYR A 25 3.226 3.165 -11.476 1.00 0.00 O ATOM 294 CB TYR A 25 5.977 1.819 -11.077 1.00 0.00 C ATOM 295 CG TYR A 25 6.839 0.608 -11.354 1.00 0.00 C ATOM 296 CD1 TYR A 25 6.933 -0.428 -10.433 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.559 0.499 -12.537 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.720 -1.536 -10.682 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.347 -0.606 -12.795 1.00 0.00 C ATOM 300 CZ TYR A 25 8.424 -1.621 -11.864 1.00 0.00 C ATOM 301 OH TYR A 25 9.209 -2.722 -12.117 1.00 0.00 O ATOM 0 H TYR A 25 3.975 0.559 -12.253 1.00 0.00 H new ATOM 0 HA TYR A 25 4.749 1.122 -9.456 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.828 2.369 -12.006 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.507 2.483 -10.394 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.381 -0.366 -9.507 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.502 1.292 -13.268 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.783 -2.331 -9.954 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.900 -0.675 -13.720 1.00 0.00 H new ATOM 0 HH TYR A 25 9.636 -2.625 -12.994 1.00 0.00 H new ATOM 311 N CYS A 26 3.551 3.278 -9.253 1.00 0.00 N ATOM 312 CA CYS A 26 2.732 4.472 -9.082 1.00 0.00 C ATOM 313 C CYS A 26 3.453 5.707 -9.615 1.00 0.00 C ATOM 314 O CYS A 26 4.633 5.917 -9.339 1.00 0.00 O ATOM 315 CB CYS A 26 2.383 4.669 -7.606 1.00 0.00 C ATOM 316 SG CYS A 26 0.836 3.856 -7.093 1.00 0.00 S ATOM 0 H CYS A 26 3.962 2.922 -8.390 1.00 0.00 H new ATOM 0 HA CYS A 26 1.812 4.336 -9.651 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.201 4.287 -6.996 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.305 5.737 -7.402 1.00 0.00 H new ATOM 321 N GLY A 27 2.733 6.521 -10.381 1.00 0.00 N ATOM 322 CA GLY A 27 3.319 7.725 -10.941 1.00 0.00 C ATOM 323 C GLY A 27 2.277 8.768 -11.293 1.00 0.00 C ATOM 324 O GLY A 27 1.083 8.473 -11.333 1.00 0.00 O ATOM 0 H GLY A 27 1.754 6.368 -10.624 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.025 8.148 -10.226 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.887 7.467 -11.835 1.00 0.00 H new ATOM 328 N SER A 28 2.729 9.992 -11.546 1.00 0.00 N ATOM 329 CA SER A 28 1.826 11.084 -11.891 1.00 0.00 C ATOM 330 C SER A 28 1.895 11.394 -13.384 1.00 0.00 C ATOM 331 O SER A 28 2.901 11.128 -14.039 1.00 0.00 O ATOM 332 CB SER A 28 2.173 12.335 -11.083 1.00 0.00 C ATOM 333 OG SER A 28 3.555 12.372 -10.768 1.00 0.00 O ATOM 0 H SER A 28 3.715 10.252 -11.519 1.00 0.00 H new ATOM 0 HA SER A 28 0.810 10.773 -11.648 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.902 13.225 -11.651 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.587 12.353 -10.164 1.00 0.00 H new ATOM 0 HG SER A 28 3.752 13.182 -10.253 1.00 0.00 H new ATOM 339 N GLY A 29 0.814 11.959 -13.914 1.00 0.00 N ATOM 340 CA GLY A 29 0.771 12.297 -15.325 1.00 0.00 C ATOM 341 C GLY A 29 -0.328 11.558 -16.064 1.00 0.00 C ATOM 342 O GLY A 29 -0.890 10.614 -15.512 1.00 0.00 O ATOM 0 H GLY A 29 -0.032 12.188 -13.392 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.620 13.371 -15.434 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.733 12.063 -15.781 1.00 0.00 H new ATOM 346 N PRO A 30 -0.620 12.005 -17.315 1.00 0.00 N ATOM 347 CA PRO A 30 -1.656 11.372 -18.113 1.00 0.00 C ATOM 348 C PRO A 30 -1.178 10.028 -18.667 1.00 0.00 C ATOM 349 O PRO A 30 -1.962 9.181 -19.095 1.00 0.00 O ATOM 350 CB PRO A 30 -1.986 12.380 -19.201 1.00 0.00 C ATOM 351 CG PRO A 30 -0.806 13.337 -19.254 1.00 0.00 C ATOM 352 CD PRO A 30 0.026 13.120 -18.001 1.00 0.00 C ATOM 0 HA PRO A 30 -2.545 11.129 -17.531 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.131 11.885 -20.161 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.910 12.912 -18.974 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.207 13.155 -20.146 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.153 14.369 -19.308 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.061 12.886 -18.249 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.042 14.013 -17.377 1.00 0.00 H new ATOM 360 N LYS A 31 0.139 9.850 -18.649 1.00 0.00 N ATOM 361 CA LYS A 31 0.752 8.622 -19.141 1.00 0.00 C ATOM 362 C LYS A 31 0.642 7.507 -18.107 1.00 0.00 C ATOM 363 O LYS A 31 0.950 6.349 -18.393 1.00 0.00 O ATOM 364 CB LYS A 31 2.222 8.866 -19.489 1.00 0.00 C ATOM 365 CG LYS A 31 2.427 9.497 -20.856 1.00 0.00 C ATOM 366 CD LYS A 31 2.985 8.496 -21.854 1.00 0.00 C ATOM 367 CE LYS A 31 4.486 8.321 -21.689 1.00 0.00 C ATOM 368 NZ LYS A 31 5.206 8.448 -22.986 1.00 0.00 N ATOM 0 H LYS A 31 0.802 10.541 -18.299 1.00 0.00 H new ATOM 0 HA LYS A 31 0.218 8.314 -20.040 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.664 9.512 -18.730 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.758 7.917 -19.452 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.478 9.888 -21.223 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.108 10.343 -20.769 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.489 7.534 -21.722 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.766 8.831 -22.868 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.864 9.067 -20.990 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.692 7.343 -21.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.227 8.322 -22.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.864 7.720 -23.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.031 9.390 -23.389 1.00 0.00 H new ATOM 382 N TYR A 32 0.201 7.862 -16.905 1.00 0.00 N ATOM 383 CA TYR A 32 0.051 6.890 -15.828 1.00 0.00 C ATOM 384 C TYR A 32 -1.398 6.817 -15.358 1.00 0.00 C ATOM 385 O TYR A 32 -1.875 5.762 -14.939 1.00 0.00 O ATOM 386 CB TYR A 32 0.963 7.254 -14.655 1.00 0.00 C ATOM 387 CG TYR A 32 2.430 7.011 -14.930 1.00 0.00 C ATOM 388 CD1 TYR A 32 2.855 5.851 -15.566 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.391 7.941 -14.553 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.194 5.624 -15.818 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.732 7.723 -14.803 1.00 0.00 C ATOM 392 CZ TYR A 32 5.128 6.564 -15.435 1.00 0.00 C ATOM 393 OH TYR A 32 6.463 6.343 -15.685 1.00 0.00 O ATOM 0 H TYR A 32 -0.059 8.815 -16.652 1.00 0.00 H new ATOM 0 HA TYR A 32 0.338 5.911 -16.213 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.818 8.305 -14.406 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.665 6.675 -13.781 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.126 5.114 -15.869 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.084 8.850 -14.056 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.508 4.716 -16.312 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.466 8.457 -14.505 1.00 0.00 H new ATOM 0 HH TYR A 32 6.988 7.101 -15.354 1.00 0.00 H new ATOM 403 N CYS A 33 -2.094 7.947 -15.430 1.00 0.00 N ATOM 404 CA CYS A 33 -3.489 8.014 -15.013 1.00 0.00 C ATOM 405 C CYS A 33 -4.423 7.753 -16.191 1.00 0.00 C ATOM 406 O CYS A 33 -5.516 7.213 -16.022 1.00 0.00 O ATOM 407 CB CYS A 33 -3.794 9.383 -14.400 1.00 0.00 C ATOM 408 SG CYS A 33 -3.231 9.568 -12.677 1.00 0.00 S ATOM 0 H CYS A 33 -1.714 8.829 -15.774 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.655 7.241 -14.263 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.324 10.155 -15.009 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.869 9.556 -14.440 1.00 0.00 H new ATOM 413 N ALA A 34 -3.984 8.140 -17.384 1.00 0.00 N ATOM 414 CA ALA A 34 -4.779 7.946 -18.590 1.00 0.00 C ATOM 415 C ALA A 34 -6.018 8.833 -18.580 1.00 0.00 C ATOM 416 O ALA A 34 -7.100 8.411 -18.990 1.00 0.00 O ATOM 417 CB ALA A 34 -5.175 6.484 -18.731 1.00 0.00 C ATOM 0 H ALA A 34 -3.082 8.590 -17.541 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.169 8.230 -19.447 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.768 6.353 -19.636 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.278 5.868 -18.794 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.763 6.181 -17.865 1.00 0.00 H new ATOM 423 N HIS A 35 -5.855 10.065 -18.108 1.00 0.00 N ATOM 424 CA HIS A 35 -6.961 11.013 -18.045 1.00 0.00 C ATOM 425 C HIS A 35 -7.100 11.775 -19.359 1.00 0.00 C ATOM 426 O HIS A 35 -6.171 12.456 -19.794 1.00 0.00 O ATOM 427 CB HIS A 35 -6.754 11.995 -16.892 1.00 0.00 C ATOM 428 CG HIS A 35 -8.022 12.632 -16.411 1.00 0.00 C ATOM 429 ND1 HIS A 35 -8.995 11.942 -15.720 1.00 0.00 N ATOM 430 CD2 HIS A 35 -8.472 13.903 -16.524 1.00 0.00 C ATOM 431 CE1 HIS A 35 -9.991 12.761 -15.431 1.00 0.00 C ATOM 432 NE2 HIS A 35 -9.698 13.957 -15.907 1.00 0.00 N ATOM 0 H HIS A 35 -4.967 10.430 -17.763 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.879 10.451 -17.873 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.282 11.472 -16.060 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.063 12.776 -17.210 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.962 14.722 -17.009 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -10.891 12.497 -14.896 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.286 14.786 -15.829 1.00 0.00 H new TER 441 HIS A 35