USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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 6 ASN : amide:sc= -0.196 K(o=-0.2,f=-3!) USER MOD Single : A 15 LYS NZ :NH3+ -138:sc= -0.0953 (180deg=-0.454) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.783 K(o=0.78,f=-0.0048) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -7.262 -5.414 1.214 1.00 0.00 N ATOM 40 CA VAL A 4 -7.023 -4.452 2.274 1.00 0.00 C ATOM 41 C VAL A 4 -7.303 -3.044 1.762 1.00 0.00 C ATOM 42 O VAL A 4 -6.702 -2.586 0.794 1.00 0.00 O ATOM 43 CB VAL A 4 -5.588 -4.564 2.842 1.00 0.00 C ATOM 44 CG1 VAL A 4 -4.540 -4.480 1.748 1.00 0.00 C ATOM 45 CG2 VAL A 4 -5.340 -3.497 3.893 1.00 0.00 C ATOM 0 HA VAL A 4 -7.704 -4.674 3.096 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.501 -5.545 3.309 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.547 -4.563 2.189 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.690 -5.292 1.037 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.629 -3.524 1.231 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.325 -3.595 4.278 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.465 -2.511 3.447 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.052 -3.618 4.710 1.00 0.00 H new ATOM 55 N GLU A 5 -8.238 -2.375 2.410 1.00 0.00 N ATOM 56 CA GLU A 5 -8.763 -1.112 1.917 1.00 0.00 C ATOM 57 C GLU A 5 -7.921 0.070 2.394 1.00 0.00 C ATOM 58 O GLU A 5 -6.835 -0.114 2.948 1.00 0.00 O ATOM 59 CB GLU A 5 -10.222 -0.956 2.363 1.00 0.00 C ATOM 60 CG GLU A 5 -11.134 -2.060 1.853 1.00 0.00 C ATOM 61 CD GLU A 5 -12.538 -1.962 2.409 1.00 0.00 C ATOM 62 OE1 GLU A 5 -12.794 -2.533 3.488 1.00 0.00 O ATOM 63 OE2 GLU A 5 -13.396 -1.318 1.765 1.00 0.00 O ATOM 0 H GLU A 5 -8.654 -2.688 3.287 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.718 -1.120 0.828 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.261 -0.938 3.452 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.599 0.006 2.015 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.175 -2.018 0.765 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.709 -3.028 2.119 1.00 0.00 H new ATOM 70 N ASN A 6 -8.429 1.279 2.165 1.00 0.00 N ATOM 71 CA ASN A 6 -7.733 2.505 2.538 1.00 0.00 C ATOM 72 C ASN A 6 -7.273 2.478 3.994 1.00 0.00 C ATOM 73 O ASN A 6 -7.982 2.005 4.884 1.00 0.00 O ATOM 74 CB ASN A 6 -8.618 3.737 2.292 1.00 0.00 C ATOM 75 CG ASN A 6 -9.899 3.745 3.116 1.00 0.00 C ATOM 76 OD1 ASN A 6 -10.493 2.699 3.390 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.337 4.928 3.515 1.00 0.00 N ATOM 0 H ASN A 6 -9.332 1.435 1.717 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.848 2.572 1.905 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.045 4.636 2.519 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.877 3.782 1.234 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.192 4.996 4.068 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.820 5.772 3.270 1.00 0.00 H new ATOM 84 N GLY A 7 -6.064 2.971 4.215 1.00 0.00 N ATOM 85 CA GLY A 7 -5.495 2.980 5.545 1.00 0.00 C ATOM 86 C GLY A 7 -4.629 1.766 5.793 1.00 0.00 C ATOM 87 O GLY A 7 -3.973 1.659 6.828 1.00 0.00 O ATOM 0 H GLY A 7 -5.464 3.367 3.492 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.901 3.884 5.680 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.296 3.012 6.283 1.00 0.00 H new ATOM 91 N GLY A 8 -4.634 0.845 4.841 1.00 0.00 N ATOM 92 CA GLY A 8 -3.806 -0.335 4.946 1.00 0.00 C ATOM 93 C GLY A 8 -2.342 -0.024 4.738 1.00 0.00 C ATOM 94 O GLY A 8 -1.995 0.960 4.075 1.00 0.00 O ATOM 0 H GLY A 8 -5.200 0.896 3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.944 -0.788 5.928 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.128 -1.070 4.208 1.00 0.00 H new ATOM 98 N PHE A 9 -1.484 -0.838 5.327 1.00 0.00 N ATOM 99 CA PHE A 9 -0.055 -0.684 5.158 1.00 0.00 C ATOM 100 C PHE A 9 0.459 -1.659 4.109 1.00 0.00 C ATOM 101 O PHE A 9 0.156 -2.852 4.149 1.00 0.00 O ATOM 102 CB PHE A 9 0.672 -0.908 6.484 1.00 0.00 C ATOM 103 CG PHE A 9 2.160 -0.694 6.395 1.00 0.00 C ATOM 104 CD1 PHE A 9 2.695 0.583 6.447 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.023 -1.770 6.248 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.058 0.784 6.355 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.387 -1.575 6.156 1.00 0.00 C ATOM 108 CZ PHE A 9 4.905 -0.296 6.208 1.00 0.00 C ATOM 0 H PHE A 9 -1.756 -1.615 5.929 1.00 0.00 H new ATOM 0 HA PHE A 9 0.143 0.334 4.822 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.260 -0.233 7.234 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.479 -1.924 6.829 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.037 1.432 6.561 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.623 -2.772 6.205 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.461 1.785 6.398 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.048 -2.422 6.044 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.971 -0.141 6.134 1.00 0.00 H new ATOM 118 N CYS A 10 1.234 -1.140 3.179 1.00 0.00 N ATOM 119 CA CYS A 10 1.817 -1.948 2.123 1.00 0.00 C ATOM 120 C CYS A 10 3.295 -1.620 1.981 1.00 0.00 C ATOM 121 O CYS A 10 3.704 -0.479 2.183 1.00 0.00 O ATOM 122 CB CYS A 10 1.080 -1.685 0.807 1.00 0.00 C ATOM 123 SG CYS A 10 0.740 0.083 0.499 1.00 0.00 S ATOM 0 H CYS A 10 1.478 -0.151 3.132 1.00 0.00 H new ATOM 0 HA CYS A 10 1.717 -3.004 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.673 -2.081 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.137 -2.232 0.813 1.00 0.00 H new ATOM 128 N PRO A 11 4.128 -2.627 1.694 1.00 0.00 N ATOM 129 CA PRO A 11 5.542 -2.409 1.393 1.00 0.00 C ATOM 130 C PRO A 11 5.715 -1.655 0.083 1.00 0.00 C ATOM 131 O PRO A 11 4.778 -1.560 -0.710 1.00 0.00 O ATOM 132 CB PRO A 11 6.109 -3.823 1.274 1.00 0.00 C ATOM 133 CG PRO A 11 4.931 -4.675 0.938 1.00 0.00 C ATOM 134 CD PRO A 11 3.766 -4.052 1.655 1.00 0.00 C ATOM 0 HA PRO A 11 6.042 -1.809 2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.873 -3.880 0.499 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.576 -4.142 2.206 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.760 -4.702 -0.138 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.086 -5.704 1.262 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.829 -4.216 1.123 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.640 -4.464 2.656 1.00 0.00 H new ATOM 142 N ASP A 12 6.918 -1.136 -0.132 1.00 0.00 N ATOM 143 CA ASP A 12 7.234 -0.342 -1.312 1.00 0.00 C ATOM 144 C ASP A 12 6.851 -1.072 -2.602 1.00 0.00 C ATOM 145 O ASP A 12 7.446 -2.096 -2.951 1.00 0.00 O ATOM 146 CB ASP A 12 8.725 0.041 -1.313 1.00 0.00 C ATOM 147 CG ASP A 12 9.656 -1.105 -0.970 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.682 -1.529 0.209 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.408 -1.553 -1.857 1.00 0.00 O ATOM 0 H ASP A 12 7.703 -1.254 0.509 1.00 0.00 H new ATOM 0 HA ASP A 12 6.641 0.572 -1.273 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.989 0.428 -2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.882 0.850 -0.599 1.00 0.00 H new ATOM 154 N PRO A 13 5.837 -0.544 -3.328 1.00 0.00 N ATOM 155 CA PRO A 13 5.283 -1.182 -4.534 1.00 0.00 C ATOM 156 C PRO A 13 6.316 -1.387 -5.632 1.00 0.00 C ATOM 157 O PRO A 13 6.130 -2.212 -6.529 1.00 0.00 O ATOM 158 CB PRO A 13 4.214 -0.198 -5.017 1.00 0.00 C ATOM 159 CG PRO A 13 3.872 0.615 -3.823 1.00 0.00 C ATOM 160 CD PRO A 13 5.135 0.717 -3.016 1.00 0.00 C ATOM 0 HA PRO A 13 4.905 -2.178 -4.303 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.591 0.428 -5.826 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.339 -0.723 -5.401 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.513 1.603 -4.113 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.077 0.144 -3.245 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.726 1.588 -3.301 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.926 0.808 -1.950 1.00 0.00 H new ATOM 168 N GLU A 14 7.386 -0.622 -5.577 1.00 0.00 N ATOM 169 CA GLU A 14 8.455 -0.752 -6.553 1.00 0.00 C ATOM 170 C GLU A 14 9.142 -2.117 -6.441 1.00 0.00 C ATOM 171 O GLU A 14 9.449 -2.745 -7.455 1.00 0.00 O ATOM 172 CB GLU A 14 9.463 0.396 -6.417 1.00 0.00 C ATOM 173 CG GLU A 14 10.054 0.568 -5.031 1.00 0.00 C ATOM 174 CD GLU A 14 10.956 1.778 -4.945 1.00 0.00 C ATOM 175 OE1 GLU A 14 12.163 1.650 -5.241 1.00 0.00 O ATOM 176 OE2 GLU A 14 10.462 2.869 -4.596 1.00 0.00 O ATOM 0 H GLU A 14 7.541 0.096 -4.869 1.00 0.00 H new ATOM 0 HA GLU A 14 8.013 -0.689 -7.548 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.276 0.232 -7.125 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.973 1.326 -6.705 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.248 0.664 -4.303 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.619 -0.325 -4.765 1.00 0.00 H new ATOM 183 N LYS A 15 9.359 -2.586 -5.217 1.00 0.00 N ATOM 184 CA LYS A 15 9.971 -3.896 -5.006 1.00 0.00 C ATOM 185 C LYS A 15 8.924 -4.982 -4.757 1.00 0.00 C ATOM 186 O LYS A 15 8.995 -6.061 -5.343 1.00 0.00 O ATOM 187 CB LYS A 15 10.958 -3.875 -3.829 1.00 0.00 C ATOM 188 CG LYS A 15 12.373 -3.405 -4.174 1.00 0.00 C ATOM 189 CD LYS A 15 12.404 -1.944 -4.573 1.00 0.00 C ATOM 190 CE LYS A 15 13.825 -1.466 -4.835 1.00 0.00 C ATOM 191 NZ LYS A 15 14.709 -1.676 -3.657 1.00 0.00 N ATOM 0 H LYS A 15 9.123 -2.084 -4.361 1.00 0.00 H new ATOM 0 HA LYS A 15 10.510 -4.130 -5.924 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.557 -3.226 -3.050 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.018 -4.879 -3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 15 13.026 -3.560 -3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.768 -4.012 -4.989 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.799 -1.798 -5.468 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.956 -1.341 -3.783 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.234 -1.997 -5.694 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.810 -0.407 -5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.315 -0.841 -3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.127 -1.819 -2.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.304 -2.515 -3.814 1.00 0.00 H new ATOM 205 N MET A 16 7.952 -4.698 -3.898 1.00 0.00 N ATOM 206 CA MET A 16 7.004 -5.724 -3.461 1.00 0.00 C ATOM 207 C MET A 16 5.691 -5.675 -4.234 1.00 0.00 C ATOM 208 O MET A 16 4.787 -6.476 -3.987 1.00 0.00 O ATOM 209 CB MET A 16 6.728 -5.608 -1.961 1.00 0.00 C ATOM 210 CG MET A 16 7.805 -6.237 -1.087 1.00 0.00 C ATOM 211 SD MET A 16 9.390 -5.381 -1.167 1.00 0.00 S ATOM 212 CE MET A 16 10.401 -6.466 -0.161 1.00 0.00 C ATOM 0 H MET A 16 7.797 -3.775 -3.492 1.00 0.00 H new ATOM 0 HA MET A 16 7.473 -6.686 -3.669 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.631 -4.554 -1.699 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.771 -6.081 -1.739 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.460 -6.250 -0.053 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.946 -7.275 -1.389 1.00 0.00 H new ATOM 0 HE1 MET A 16 11.417 -6.074 -0.111 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.984 -6.523 0.844 1.00 0.00 H new ATOM 0 HE3 MET A 16 10.418 -7.462 -0.604 1.00 0.00 H new ATOM 222 N GLY A 17 5.590 -4.745 -5.169 1.00 0.00 N ATOM 223 CA GLY A 17 4.396 -4.645 -5.985 1.00 0.00 C ATOM 224 C GLY A 17 3.257 -3.936 -5.281 1.00 0.00 C ATOM 225 O GLY A 17 3.255 -3.796 -4.058 1.00 0.00 O ATOM 0 H GLY A 17 6.313 -4.056 -5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.635 -4.112 -6.905 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.073 -5.646 -6.271 1.00 0.00 H new ATOM 229 N ASP A 18 2.291 -3.479 -6.062 1.00 0.00 N ATOM 230 CA ASP A 18 1.115 -2.806 -5.525 1.00 0.00 C ATOM 231 C ASP A 18 0.024 -3.823 -5.222 1.00 0.00 C ATOM 232 O ASP A 18 -0.493 -4.476 -6.133 1.00 0.00 O ATOM 233 CB ASP A 18 0.595 -1.768 -6.529 1.00 0.00 C ATOM 234 CG ASP A 18 -0.662 -1.053 -6.058 1.00 0.00 C ATOM 235 OD1 ASP A 18 -1.773 -1.556 -6.317 1.00 0.00 O ATOM 236 OD2 ASP A 18 -0.544 0.027 -5.447 1.00 0.00 O ATOM 0 H ASP A 18 2.298 -3.562 -7.079 1.00 0.00 H new ATOM 0 HA ASP A 18 1.394 -2.298 -4.602 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.376 -1.031 -6.716 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.389 -2.262 -7.478 1.00 0.00 H new ATOM 241 N TRP A 19 -0.306 -3.986 -3.949 1.00 0.00 N ATOM 242 CA TRP A 19 -1.396 -4.861 -3.566 1.00 0.00 C ATOM 243 C TRP A 19 -2.243 -4.215 -2.477 1.00 0.00 C ATOM 244 O TRP A 19 -1.808 -4.046 -1.340 1.00 0.00 O ATOM 245 CB TRP A 19 -0.842 -6.212 -3.090 1.00 0.00 C ATOM 246 CG TRP A 19 0.115 -6.111 -1.933 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.385 -5.609 -1.955 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.124 -6.530 -0.581 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.941 -5.672 -0.704 1.00 0.00 N ATOM 250 CE2 TRP A 19 1.038 -6.241 0.156 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.209 -7.120 0.080 1.00 0.00 C ATOM 252 CZ2 TRP A 19 1.147 -6.516 1.516 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.097 -7.394 1.427 1.00 0.00 C ATOM 254 CH2 TRP A 19 0.073 -7.094 2.133 1.00 0.00 C ATOM 0 H TRP A 19 0.165 -3.525 -3.170 1.00 0.00 H new ATOM 0 HA TRP A 19 -2.032 -5.030 -4.435 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.675 -6.853 -2.803 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.337 -6.699 -3.924 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.880 -5.219 -2.832 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.875 -5.348 -0.454 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.117 -7.356 -0.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.048 -6.281 2.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -1.928 -7.848 1.946 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.129 -7.324 3.187 1.00 0.00 H new ATOM 265 N CYS A 20 -3.443 -3.822 -2.853 1.00 0.00 N ATOM 266 CA CYS A 20 -4.435 -3.338 -1.913 1.00 0.00 C ATOM 267 C CYS A 20 -5.801 -3.317 -2.564 1.00 0.00 C ATOM 268 O CYS A 20 -5.928 -3.587 -3.759 1.00 0.00 O ATOM 269 CB CYS A 20 -4.076 -1.943 -1.417 1.00 0.00 C ATOM 270 SG CYS A 20 -3.405 -1.937 0.275 1.00 0.00 S ATOM 0 H CYS A 20 -3.759 -3.829 -3.823 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.455 -4.014 -1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.344 -1.501 -2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.964 -1.312 -1.451 1.00 0.00 H new ATOM 275 N CYS A 21 -6.819 -3.006 -1.787 1.00 0.00 N ATOM 276 CA CYS A 21 -8.073 -2.605 -2.367 1.00 0.00 C ATOM 277 C CYS A 21 -7.956 -1.119 -2.654 1.00 0.00 C ATOM 278 O CYS A 21 -8.000 -0.290 -1.744 1.00 0.00 O ATOM 279 CB CYS A 21 -9.237 -2.872 -1.415 1.00 0.00 C ATOM 280 SG CYS A 21 -10.678 -3.657 -2.206 1.00 0.00 S ATOM 0 H CYS A 21 -6.799 -3.024 -0.767 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.275 -3.174 -3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.889 -3.510 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.550 -1.929 -0.968 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.611 -3.845 -1.320 1.00 0.00 H new ATOM 285 N GLY A 22 -7.790 -0.799 -3.916 1.00 0.00 N ATOM 286 CA GLY A 22 -7.511 0.563 -4.306 1.00 0.00 C ATOM 287 C GLY A 22 -6.092 0.701 -4.823 1.00 0.00 C ATOM 288 O GLY A 22 -5.665 -0.064 -5.691 1.00 0.00 O ATOM 0 H GLY A 22 -7.843 -1.462 -4.689 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.215 0.875 -5.077 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.657 1.226 -3.454 1.00 0.00 H new ATOM 292 N ARG A 23 -5.349 1.649 -4.270 1.00 0.00 N ATOM 293 CA ARG A 23 -3.983 1.907 -4.704 1.00 0.00 C ATOM 294 C ARG A 23 -3.057 2.001 -3.492 1.00 0.00 C ATOM 295 O ARG A 23 -3.435 2.559 -2.463 1.00 0.00 O ATOM 296 CB ARG A 23 -3.942 3.224 -5.488 1.00 0.00 C ATOM 297 CG ARG A 23 -3.054 3.209 -6.726 1.00 0.00 C ATOM 298 CD ARG A 23 -1.583 3.042 -6.385 1.00 0.00 C ATOM 299 NE ARG A 23 -0.723 3.292 -7.540 1.00 0.00 N ATOM 300 CZ ARG A 23 0.445 2.682 -7.750 1.00 0.00 C ATOM 301 NH1 ARG A 23 0.854 1.712 -6.944 1.00 0.00 N ATOM 302 NH2 ARG A 23 1.197 3.027 -8.785 1.00 0.00 N ATOM 0 H ARG A 23 -5.671 2.255 -3.516 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.647 1.089 -5.342 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.957 3.481 -5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.598 4.015 -4.822 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.366 2.397 -7.383 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.192 4.138 -7.280 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.317 3.727 -5.580 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.409 2.032 -6.015 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.035 3.976 -8.229 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.274 1.426 -6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.748 1.252 -7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.883 3.759 -9.422 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.090 2.560 -8.945 1.00 0.00 H new ATOM 316 N CYS A 24 -1.854 1.465 -3.618 1.00 0.00 N ATOM 317 CA CYS A 24 -0.845 1.589 -2.576 1.00 0.00 C ATOM 318 C CYS A 24 0.082 2.749 -2.911 1.00 0.00 C ATOM 319 O CYS A 24 0.820 2.713 -3.901 1.00 0.00 O ATOM 320 CB CYS A 24 -0.045 0.285 -2.443 1.00 0.00 C ATOM 321 SG CYS A 24 1.433 0.410 -1.377 1.00 0.00 S ATOM 0 H CYS A 24 -1.550 0.937 -4.436 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.336 1.783 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.700 -0.490 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.265 -0.039 -3.436 1.00 0.00 H new ATOM 326 N ILE A 25 0.012 3.792 -2.101 1.00 0.00 N ATOM 327 CA ILE A 25 0.770 5.004 -2.334 1.00 0.00 C ATOM 328 C ILE A 25 1.649 5.314 -1.131 1.00 0.00 C ATOM 329 O ILE A 25 1.156 5.728 -0.079 1.00 0.00 O ATOM 330 CB ILE A 25 -0.166 6.198 -2.617 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.033 5.907 -3.848 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.640 7.471 -2.819 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.009 7.011 -4.185 1.00 0.00 C ATOM 0 H ILE A 25 -0.572 3.820 -1.265 1.00 0.00 H new ATOM 0 HA ILE A 25 1.399 4.844 -3.209 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.819 6.342 -1.757 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.383 5.736 -4.706 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.588 4.984 -3.679 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.036 8.302 -3.017 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.219 7.681 -1.920 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.316 7.343 -3.665 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.585 6.731 -5.067 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.685 7.168 -3.345 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.461 7.932 -4.387 1.00 0.00 H new ATOM 345 N ARG A 26 2.946 5.082 -1.291 1.00 0.00 N ATOM 346 CA ARG A 26 3.927 5.340 -0.243 1.00 0.00 C ATOM 347 C ARG A 26 3.554 4.628 1.055 1.00 0.00 C ATOM 348 O ARG A 26 3.403 5.255 2.105 1.00 0.00 O ATOM 349 CB ARG A 26 4.093 6.841 -0.012 1.00 0.00 C ATOM 350 CG ARG A 26 4.605 7.580 -1.235 1.00 0.00 C ATOM 351 CD ARG A 26 5.021 8.998 -0.890 1.00 0.00 C ATOM 352 NE ARG A 26 6.115 9.016 0.079 1.00 0.00 N ATOM 353 CZ ARG A 26 6.779 10.110 0.447 1.00 0.00 C ATOM 354 NH1 ARG A 26 6.468 11.291 -0.075 1.00 0.00 N ATOM 355 NH2 ARG A 26 7.762 10.017 1.334 1.00 0.00 N ATOM 0 H ARG A 26 3.348 4.709 -2.151 1.00 0.00 H new ATOM 0 HA ARG A 26 4.883 4.939 -0.578 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.134 7.265 0.286 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.783 7.001 0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.454 7.043 -1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.829 7.603 -2.000 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.329 9.519 -1.797 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.167 9.540 -0.485 1.00 0.00 H new ATOM 0 HE ARG A 26 6.389 8.129 0.503 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.717 11.363 -0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.980 12.126 0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.006 9.110 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.273 10.853 1.618 1.00 0.00 H new ATOM 369 N ASN A 27 3.374 3.316 0.945 1.00 0.00 N ATOM 370 CA ASN A 27 3.161 2.428 2.093 1.00 0.00 C ATOM 371 C ASN A 27 1.783 2.590 2.731 1.00 0.00 C ATOM 372 O ASN A 27 1.498 1.975 3.761 1.00 0.00 O ATOM 373 CB ASN A 27 4.249 2.605 3.156 1.00 0.00 C ATOM 374 CG ASN A 27 5.643 2.346 2.615 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.389 3.278 2.311 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.991 1.079 2.461 1.00 0.00 N ATOM 0 H ASN A 27 3.371 2.830 0.048 1.00 0.00 H new ATOM 0 HA ASN A 27 3.218 1.417 1.690 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.201 3.618 3.554 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.054 1.926 3.986 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.907 0.845 2.078 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.344 0.337 2.725 1.00 0.00 H new ATOM 383 N GLU A 28 0.925 3.397 2.132 1.00 0.00 N ATOM 384 CA GLU A 28 -0.451 3.496 2.590 1.00 0.00 C ATOM 385 C GLU A 28 -1.388 3.378 1.406 1.00 0.00 C ATOM 386 O GLU A 28 -1.094 3.861 0.317 1.00 0.00 O ATOM 387 CB GLU A 28 -0.712 4.804 3.350 1.00 0.00 C ATOM 388 CG GLU A 28 -2.137 4.926 3.879 1.00 0.00 C ATOM 389 CD GLU A 28 -2.359 6.157 4.730 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.620 7.238 4.165 1.00 0.00 O ATOM 391 OE2 GLU A 28 -2.294 6.045 5.971 1.00 0.00 O ATOM 0 H GLU A 28 1.153 3.989 1.334 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.634 2.678 3.287 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.015 4.875 4.185 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.505 5.646 2.690 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.829 4.946 3.037 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.376 4.039 4.466 1.00 0.00 H new ATOM 398 N CYS A 29 -2.513 2.738 1.618 1.00 0.00 N ATOM 399 CA CYS A 29 -3.433 2.467 0.543 1.00 0.00 C ATOM 400 C CYS A 29 -4.619 3.410 0.573 1.00 0.00 C ATOM 401 O CYS A 29 -5.194 3.674 1.627 1.00 0.00 O ATOM 402 CB CYS A 29 -3.884 1.019 0.638 1.00 0.00 C ATOM 403 SG CYS A 29 -2.502 -0.143 0.458 1.00 0.00 S ATOM 0 H CYS A 29 -2.813 2.394 2.530 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.927 2.631 -0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.372 0.855 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.627 0.820 -0.135 1.00 0.00 H new ATOM 408 N ARG A 30 -4.948 3.933 -0.595 1.00 0.00 N ATOM 409 CA ARG A 30 -6.087 4.815 -0.760 1.00 0.00 C ATOM 410 C ARG A 30 -7.076 4.175 -1.717 1.00 0.00 C ATOM 411 O ARG A 30 -6.675 3.502 -2.670 1.00 0.00 O ATOM 412 CB ARG A 30 -5.642 6.184 -1.289 1.00 0.00 C ATOM 413 CG ARG A 30 -4.742 6.947 -0.326 1.00 0.00 C ATOM 414 CD ARG A 30 -4.282 8.279 -0.910 1.00 0.00 C ATOM 415 NE ARG A 30 -5.403 9.118 -1.331 1.00 0.00 N ATOM 416 CZ ARG A 30 -5.264 10.319 -1.893 1.00 0.00 C ATOM 417 NH1 ARG A 30 -4.052 10.836 -2.070 1.00 0.00 N ATOM 418 NH2 ARG A 30 -6.334 11.007 -2.268 1.00 0.00 N ATOM 0 H ARG A 30 -4.431 3.757 -1.457 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.563 4.969 0.208 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.115 6.046 -2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.525 6.786 -1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.277 7.125 0.607 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.872 6.338 -0.083 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.690 8.814 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.630 8.093 -1.763 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.348 8.763 -1.186 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.227 10.314 -1.776 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.947 11.755 -2.500 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.266 10.618 -2.127 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.225 11.926 -2.698 1.00 0.00 H new