USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 286 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 GLY N :NH3+ 141:sc= 0.00203 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 38:sc= 0.235 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.33 X(o=-0.33,f=-0.71) USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= -0.0734 (180deg=-0.384) USER MOD Single : A 17 THR OG1 : rot -78:sc= 0.298 USER MOD Single : A 21 LYS NZ :NH3+ 140:sc= -0.0205 (180deg=-2!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 30:sc= -0.122 USER MOD Single : A 26 ASN : amide:sc= -4.88! C(o=-4.9!,f=-9!) USER MOD Single : A 29 THR OG1 : rot -160:sc= -0.618 USER MOD Single : A 32 SER OG : rot 41:sc= 0.0786 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -143:sc= 0.0173 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.819 3.220 -15.206 1.00 0.00 N ATOM 2 CA GLY A 1 -14.470 3.267 -14.671 1.00 0.00 C ATOM 3 C GLY A 1 -13.780 1.919 -14.719 1.00 0.00 C ATOM 4 O GLY A 1 -14.388 0.891 -14.423 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.442 3.821 -14.630 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.816 3.565 -16.187 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.167 2.240 -15.185 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.884 3.992 -15.236 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.504 3.618 -13.640 1.00 0.00 H new ATOM 8 N SER A 2 -12.504 1.922 -15.096 1.00 0.00 N ATOM 9 CA SER A 2 -11.732 0.689 -15.188 1.00 0.00 C ATOM 10 C SER A 2 -10.331 0.882 -14.614 1.00 0.00 C ATOM 11 O SER A 2 -9.464 1.480 -15.251 1.00 0.00 O ATOM 12 CB SER A 2 -11.640 0.228 -16.643 1.00 0.00 C ATOM 13 OG SER A 2 -12.923 -0.066 -17.168 1.00 0.00 O ATOM 0 H SER A 2 -11.984 2.764 -15.342 1.00 0.00 H new ATOM 0 HA SER A 2 -12.243 -0.076 -14.604 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.167 1.004 -17.244 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.006 -0.656 -16.708 1.00 0.00 H new ATOM 0 HG SER A 2 -12.836 -0.357 -18.100 1.00 0.00 H new ATOM 19 N SER A 3 -10.118 0.370 -13.406 1.00 0.00 N ATOM 20 CA SER A 3 -8.825 0.488 -12.742 1.00 0.00 C ATOM 21 C SER A 3 -7.821 -0.499 -13.330 1.00 0.00 C ATOM 22 O SER A 3 -6.719 -0.121 -13.725 1.00 0.00 O ATOM 23 CB SER A 3 -8.975 0.247 -11.240 1.00 0.00 C ATOM 24 OG SER A 3 -9.525 1.381 -10.594 1.00 0.00 O ATOM 0 H SER A 3 -10.824 -0.131 -12.867 1.00 0.00 H new ATOM 0 HA SER A 3 -8.452 1.499 -12.904 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.615 -0.619 -11.070 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.002 0.014 -10.807 1.00 0.00 H new ATOM 0 HG SER A 3 -9.612 1.201 -9.635 1.00 0.00 H new ATOM 30 N GLY A 4 -8.211 -1.769 -13.386 1.00 0.00 N ATOM 31 CA GLY A 4 -7.335 -2.792 -13.926 1.00 0.00 C ATOM 32 C GLY A 4 -7.074 -3.912 -12.939 1.00 0.00 C ATOM 33 O GLY A 4 -7.284 -3.751 -11.738 1.00 0.00 O ATOM 0 H GLY A 4 -9.119 -2.108 -13.067 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.780 -3.206 -14.831 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.387 -2.338 -14.215 1.00 0.00 H new ATOM 37 N SER A 5 -6.616 -5.051 -13.447 1.00 0.00 N ATOM 38 CA SER A 5 -6.331 -6.206 -12.602 1.00 0.00 C ATOM 39 C SER A 5 -4.830 -6.461 -12.520 1.00 0.00 C ATOM 40 O SER A 5 -4.184 -6.762 -13.525 1.00 0.00 O ATOM 41 CB SER A 5 -7.044 -7.448 -13.141 1.00 0.00 C ATOM 42 OG SER A 5 -6.752 -7.646 -14.514 1.00 0.00 O ATOM 0 H SER A 5 -6.434 -5.200 -14.440 1.00 0.00 H new ATOM 0 HA SER A 5 -6.700 -5.992 -11.599 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.737 -8.324 -12.570 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.120 -7.341 -13.006 1.00 0.00 H new ATOM 0 HG SER A 5 -5.816 -7.412 -14.686 1.00 0.00 H new ATOM 48 N SER A 6 -4.280 -6.340 -11.316 1.00 0.00 N ATOM 49 CA SER A 6 -2.853 -6.554 -11.102 1.00 0.00 C ATOM 50 C SER A 6 -2.609 -7.347 -9.822 1.00 0.00 C ATOM 51 O SER A 6 -3.535 -7.614 -9.058 1.00 0.00 O ATOM 52 CB SER A 6 -2.120 -5.214 -11.033 1.00 0.00 C ATOM 53 OG SER A 6 -1.927 -4.670 -12.328 1.00 0.00 O ATOM 0 H SER A 6 -4.801 -6.095 -10.474 1.00 0.00 H new ATOM 0 HA SER A 6 -2.466 -7.128 -11.944 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.691 -4.514 -10.423 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.155 -5.349 -10.544 1.00 0.00 H new ATOM 0 HG SER A 6 -1.458 -3.813 -12.256 1.00 0.00 H new ATOM 59 N GLY A 7 -1.353 -7.720 -9.594 1.00 0.00 N ATOM 60 CA GLY A 7 -1.008 -8.479 -8.406 1.00 0.00 C ATOM 61 C GLY A 7 0.324 -8.059 -7.817 1.00 0.00 C ATOM 62 O GLY A 7 1.104 -8.897 -7.365 1.00 0.00 O ATOM 0 H GLY A 7 -0.568 -7.510 -10.211 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.790 -8.351 -7.657 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.974 -9.540 -8.653 1.00 0.00 H new ATOM 66 N THR A 8 0.587 -6.755 -7.822 1.00 0.00 N ATOM 67 CA THR A 8 1.835 -6.226 -7.287 1.00 0.00 C ATOM 68 C THR A 8 1.581 -5.016 -6.394 1.00 0.00 C ATOM 69 O THR A 8 0.695 -4.207 -6.667 1.00 0.00 O ATOM 70 CB THR A 8 2.804 -5.823 -8.415 1.00 0.00 C ATOM 71 OG1 THR A 8 2.968 -6.910 -9.332 1.00 0.00 O ATOM 72 CG2 THR A 8 4.158 -5.422 -7.848 1.00 0.00 C ATOM 0 H THR A 8 -0.048 -6.047 -8.191 1.00 0.00 H new ATOM 0 HA THR A 8 2.288 -7.022 -6.696 1.00 0.00 H new ATOM 0 HB THR A 8 2.380 -4.967 -8.940 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.584 -6.645 -10.047 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.825 -5.142 -8.663 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.034 -4.575 -7.173 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.587 -6.262 -7.301 1.00 0.00 H new ATOM 80 N GLU A 9 2.365 -4.900 -5.327 1.00 0.00 N ATOM 81 CA GLU A 9 2.223 -3.788 -4.394 1.00 0.00 C ATOM 82 C GLU A 9 3.548 -3.050 -4.223 1.00 0.00 C ATOM 83 O GLU A 9 4.612 -3.666 -4.173 1.00 0.00 O ATOM 84 CB GLU A 9 1.729 -4.292 -3.037 1.00 0.00 C ATOM 85 CG GLU A 9 2.622 -5.355 -2.419 1.00 0.00 C ATOM 86 CD GLU A 9 1.917 -6.159 -1.344 1.00 0.00 C ATOM 87 OE1 GLU A 9 1.805 -5.656 -0.206 1.00 0.00 O ATOM 88 OE2 GLU A 9 1.478 -7.289 -1.640 1.00 0.00 O ATOM 0 H GLU A 9 3.104 -5.561 -5.087 1.00 0.00 H new ATOM 0 HA GLU A 9 1.490 -3.094 -4.804 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.655 -3.448 -2.351 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.724 -4.697 -3.154 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.972 -6.029 -3.201 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.504 -4.879 -1.991 1.00 0.00 H new ATOM 95 N GLU A 10 3.473 -1.725 -4.134 1.00 0.00 N ATOM 96 CA GLU A 10 4.666 -0.903 -3.970 1.00 0.00 C ATOM 97 C GLU A 10 5.102 -0.862 -2.509 1.00 0.00 C ATOM 98 O GLU A 10 4.446 -1.435 -1.639 1.00 0.00 O ATOM 99 CB GLU A 10 4.407 0.518 -4.477 1.00 0.00 C ATOM 100 CG GLU A 10 3.925 0.572 -5.916 1.00 0.00 C ATOM 101 CD GLU A 10 2.594 -0.128 -6.113 1.00 0.00 C ATOM 102 OE1 GLU A 10 1.547 0.531 -5.949 1.00 0.00 O ATOM 103 OE2 GLU A 10 2.600 -1.336 -6.432 1.00 0.00 O ATOM 0 H GLU A 10 2.600 -1.199 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 10 5.468 -1.350 -4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.665 0.994 -3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.325 1.099 -4.388 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.833 1.613 -6.225 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.672 0.112 -6.563 1.00 0.00 H new ATOM 110 N ILE A 11 6.213 -0.182 -2.248 1.00 0.00 N ATOM 111 CA ILE A 11 6.737 -0.066 -0.893 1.00 0.00 C ATOM 112 C ILE A 11 5.942 0.950 -0.080 1.00 0.00 C ATOM 113 O ILE A 11 6.293 1.263 1.056 1.00 0.00 O ATOM 114 CB ILE A 11 8.221 0.345 -0.895 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.998 -0.476 -1.927 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.823 0.169 0.490 1.00 0.00 C ATOM 117 CD1 ILE A 11 10.178 0.262 -2.520 1.00 0.00 C ATOM 0 H ILE A 11 6.768 0.297 -2.957 1.00 0.00 H new ATOM 0 HA ILE A 11 6.642 -1.050 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 11 8.290 1.398 -1.168 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.352 -1.394 -1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.322 -0.769 -2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.872 0.464 0.471 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.284 0.793 1.203 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.745 -0.876 0.790 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.682 -0.379 -3.243 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.828 1.166 -3.019 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.875 0.532 -1.726 1.00 0.00 H new ATOM 129 N TRP A 12 4.867 1.459 -0.672 1.00 0.00 N ATOM 130 CA TRP A 12 4.018 2.440 -0.003 1.00 0.00 C ATOM 131 C TRP A 12 3.087 1.762 0.996 1.00 0.00 C ATOM 132 O TRP A 12 2.861 0.553 0.928 1.00 0.00 O ATOM 133 CB TRP A 12 3.201 3.224 -1.030 1.00 0.00 C ATOM 134 CG TRP A 12 4.040 4.096 -1.916 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.876 3.685 -2.914 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.124 5.524 -1.880 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.475 4.773 -3.503 1.00 0.00 N ATOM 138 CE2 TRP A 12 5.030 5.913 -2.887 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.521 6.513 -1.098 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.346 7.248 -3.128 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.836 7.836 -1.338 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.741 8.194 -2.347 1.00 0.00 C ATOM 0 H TRP A 12 4.562 1.209 -1.613 1.00 0.00 H new ATOM 0 HA TRP A 12 4.663 3.131 0.540 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.639 2.524 -1.648 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.472 3.843 -0.508 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.042 2.657 -3.199 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.142 4.737 -4.274 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.821 6.247 -0.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.044 7.526 -3.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.377 8.608 -0.738 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.965 9.238 -2.511 1.00 0.00 H new ATOM 153 N VAL A 13 2.549 2.547 1.924 1.00 0.00 N ATOM 154 CA VAL A 13 1.640 2.022 2.936 1.00 0.00 C ATOM 155 C VAL A 13 0.223 2.547 2.729 1.00 0.00 C ATOM 156 O VAL A 13 0.029 3.707 2.367 1.00 0.00 O ATOM 157 CB VAL A 13 2.109 2.390 4.356 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.310 1.620 5.398 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.599 2.123 4.511 1.00 0.00 C ATOM 0 H VAL A 13 2.727 3.549 1.996 1.00 0.00 H new ATOM 0 HA VAL A 13 1.641 0.937 2.830 1.00 0.00 H new ATOM 0 HB VAL A 13 1.936 3.455 4.513 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.655 1.893 6.395 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.253 1.865 5.300 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.450 0.550 5.246 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.913 2.389 5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.800 1.066 4.335 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.153 2.723 3.789 1.00 0.00 H new ATOM 169 N GLU A 14 -0.762 1.686 2.961 1.00 0.00 N ATOM 170 CA GLU A 14 -2.160 2.063 2.799 1.00 0.00 C ATOM 171 C GLU A 14 -2.699 2.712 4.070 1.00 0.00 C ATOM 172 O GLU A 14 -2.677 2.112 5.144 1.00 0.00 O ATOM 173 CB GLU A 14 -3.005 0.838 2.441 1.00 0.00 C ATOM 174 CG GLU A 14 -4.384 1.185 1.906 1.00 0.00 C ATOM 175 CD GLU A 14 -5.005 0.051 1.113 1.00 0.00 C ATOM 176 OE1 GLU A 14 -4.643 -0.112 -0.071 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.851 -0.673 1.678 1.00 0.00 O ATOM 0 H GLU A 14 -0.617 0.722 3.262 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.222 2.787 1.987 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.474 0.246 1.696 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.115 0.212 3.326 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.039 1.442 2.739 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.312 2.069 1.273 1.00 0.00 H new ATOM 184 N ASN A 15 -3.183 3.944 3.940 1.00 0.00 N ATOM 185 CA ASN A 15 -3.726 4.676 5.078 1.00 0.00 C ATOM 186 C ASN A 15 -4.942 5.499 4.664 1.00 0.00 C ATOM 187 O ASN A 15 -5.299 5.552 3.487 1.00 0.00 O ATOM 188 CB ASN A 15 -2.658 5.591 5.680 1.00 0.00 C ATOM 189 CG ASN A 15 -1.388 4.841 6.036 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.414 3.894 6.822 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.271 5.263 5.458 1.00 0.00 N ATOM 0 H ASN A 15 -3.210 4.455 3.058 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.038 3.951 5.829 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.422 6.384 4.971 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.056 6.071 6.574 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.614 4.798 5.659 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.298 6.052 4.813 1.00 0.00 H new ATOM 198 N LYS A 16 -5.574 6.142 5.640 1.00 0.00 N ATOM 199 CA LYS A 16 -6.750 6.965 5.380 1.00 0.00 C ATOM 200 C LYS A 16 -6.733 8.225 6.239 1.00 0.00 C ATOM 201 O LYS A 16 -6.734 8.150 7.469 1.00 0.00 O ATOM 202 CB LYS A 16 -8.027 6.168 5.650 1.00 0.00 C ATOM 203 CG LYS A 16 -9.301 6.966 5.433 1.00 0.00 C ATOM 204 CD LYS A 16 -9.891 6.710 4.056 1.00 0.00 C ATOM 205 CE LYS A 16 -10.924 5.595 4.091 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.144 5.992 4.847 1.00 0.00 N ATOM 0 H LYS A 16 -5.291 6.109 6.619 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.730 7.261 4.331 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.042 5.292 5.001 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.007 5.804 6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.032 6.702 6.198 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.090 8.029 5.547 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.353 7.624 3.681 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.094 6.447 3.361 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.200 5.324 3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.486 4.708 4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.948 5.409 4.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.983 5.850 5.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.353 6.995 4.666 1.00 0.00 H new ATOM 220 N THR A 17 -6.720 9.383 5.586 1.00 0.00 N ATOM 221 CA THR A 17 -6.704 10.658 6.291 1.00 0.00 C ATOM 222 C THR A 17 -7.822 10.729 7.323 1.00 0.00 C ATOM 223 O THR A 17 -8.829 10.027 7.233 1.00 0.00 O ATOM 224 CB THR A 17 -6.845 11.841 5.314 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.227 12.182 5.155 1.00 0.00 O ATOM 226 CG2 THR A 17 -6.243 11.500 3.960 1.00 0.00 C ATOM 0 H THR A 17 -6.720 9.464 4.569 1.00 0.00 H new ATOM 0 HA THR A 17 -5.741 10.728 6.798 1.00 0.00 H new ATOM 0 HB THR A 17 -6.306 12.693 5.729 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.654 11.542 4.548 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.355 12.351 3.288 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.185 11.269 4.080 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.758 10.636 3.540 1.00 0.00 H new ATOM 234 N PRO A 18 -7.645 11.600 8.330 1.00 0.00 N ATOM 235 CA PRO A 18 -8.631 11.784 9.399 1.00 0.00 C ATOM 236 C PRO A 18 -9.902 12.465 8.903 1.00 0.00 C ATOM 237 O PRO A 18 -10.788 12.796 9.692 1.00 0.00 O ATOM 238 CB PRO A 18 -7.900 12.679 10.403 1.00 0.00 C ATOM 239 CG PRO A 18 -6.890 13.414 9.591 1.00 0.00 C ATOM 240 CD PRO A 18 -6.469 12.469 8.500 1.00 0.00 C ATOM 0 HA PRO A 18 -8.963 10.834 9.817 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.588 13.366 10.895 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.425 12.089 11.186 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.314 14.327 9.174 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.037 13.709 10.203 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.225 13.000 7.580 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.585 11.898 8.782 1.00 0.00 H new ATOM 248 N ASP A 19 -9.985 12.672 7.594 1.00 0.00 N ATOM 249 CA ASP A 19 -11.149 13.313 6.994 1.00 0.00 C ATOM 250 C ASP A 19 -12.004 12.296 6.244 1.00 0.00 C ATOM 251 O ASP A 19 -13.197 12.509 6.032 1.00 0.00 O ATOM 252 CB ASP A 19 -10.711 14.428 6.043 1.00 0.00 C ATOM 253 CG ASP A 19 -10.181 15.643 6.780 1.00 0.00 C ATOM 254 OD1 ASP A 19 -11.000 16.483 7.206 1.00 0.00 O ATOM 255 OD2 ASP A 19 -8.946 15.752 6.932 1.00 0.00 O ATOM 0 H ASP A 19 -9.260 12.405 6.928 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.748 13.744 7.796 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.940 14.048 5.373 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.556 14.724 5.421 1.00 0.00 H new ATOM 260 N GLY A 20 -11.384 11.189 5.845 1.00 0.00 N ATOM 261 CA GLY A 20 -12.103 10.156 5.122 1.00 0.00 C ATOM 262 C GLY A 20 -11.606 9.990 3.700 1.00 0.00 C ATOM 263 O GLY A 20 -12.395 9.983 2.755 1.00 0.00 O ATOM 0 H GLY A 20 -10.397 10.989 6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.002 9.209 5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.165 10.400 5.106 1.00 0.00 H new ATOM 267 N LYS A 21 -10.292 9.860 3.545 1.00 0.00 N ATOM 268 CA LYS A 21 -9.690 9.694 2.228 1.00 0.00 C ATOM 269 C LYS A 21 -8.476 8.773 2.298 1.00 0.00 C ATOM 270 O LYS A 21 -7.525 9.037 3.034 1.00 0.00 O ATOM 271 CB LYS A 21 -9.280 11.054 1.657 1.00 0.00 C ATOM 272 CG LYS A 21 -10.451 11.882 1.158 1.00 0.00 C ATOM 273 CD LYS A 21 -10.998 12.789 2.248 1.00 0.00 C ATOM 274 CE LYS A 21 -10.133 14.027 2.428 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.934 15.203 2.870 1.00 0.00 N ATOM 0 H LYS A 21 -9.624 9.867 4.316 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.432 9.240 1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.750 11.616 2.425 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.580 10.898 0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.135 12.485 0.307 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.241 11.220 0.804 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.016 13.088 1.997 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.050 12.240 3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.353 13.822 3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.633 14.261 1.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.398 15.740 3.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.134 15.814 2.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.830 14.877 3.285 1.00 0.00 H new ATOM 289 N VAL A 22 -8.514 7.692 1.525 1.00 0.00 N ATOM 290 CA VAL A 22 -7.416 6.733 1.497 1.00 0.00 C ATOM 291 C VAL A 22 -6.224 7.285 0.722 1.00 0.00 C ATOM 292 O VAL A 22 -6.375 7.792 -0.390 1.00 0.00 O ATOM 293 CB VAL A 22 -7.852 5.399 0.865 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.641 4.614 0.384 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.668 4.582 1.855 1.00 0.00 C ATOM 0 H VAL A 22 -9.293 7.459 0.910 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.123 6.557 2.532 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.481 5.615 0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.969 3.674 -0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.101 5.198 -0.361 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.983 4.406 1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.968 3.642 1.391 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.065 4.374 2.739 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.556 5.143 2.145 1.00 0.00 H new ATOM 305 N TYR A 23 -5.041 7.181 1.314 1.00 0.00 N ATOM 306 CA TYR A 23 -3.822 7.671 0.681 1.00 0.00 C ATOM 307 C TYR A 23 -2.691 6.656 0.815 1.00 0.00 C ATOM 308 O TYR A 23 -2.857 5.604 1.432 1.00 0.00 O ATOM 309 CB TYR A 23 -3.401 9.004 1.301 1.00 0.00 C ATOM 310 CG TYR A 23 -3.024 8.902 2.762 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.985 8.649 3.732 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.705 9.054 3.171 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.645 8.555 5.067 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.356 8.960 4.504 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.329 8.710 5.449 1.00 0.00 C ATOM 316 OH TYR A 23 -1.986 8.616 6.777 1.00 0.00 O ATOM 0 H TYR A 23 -4.899 6.761 2.233 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.029 7.819 -0.379 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.554 9.403 0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.217 9.718 1.194 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.016 8.524 3.437 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.940 9.249 2.434 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.406 8.361 5.808 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.326 9.082 4.805 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.020 8.749 6.876 1.00 0.00 H new ATOM 326 N TYR A 24 -1.544 6.980 0.231 1.00 0.00 N ATOM 327 CA TYR A 24 -0.385 6.096 0.283 1.00 0.00 C ATOM 328 C TYR A 24 0.838 6.831 0.822 1.00 0.00 C ATOM 329 O TYR A 24 1.150 7.941 0.389 1.00 0.00 O ATOM 330 CB TYR A 24 -0.084 5.534 -1.108 1.00 0.00 C ATOM 331 CG TYR A 24 -1.177 4.643 -1.651 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.693 3.601 -0.891 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.695 4.842 -2.925 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.691 2.783 -1.383 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.694 4.031 -3.425 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.189 3.002 -2.651 1.00 0.00 C ATOM 337 OH TYR A 24 -4.185 2.191 -3.144 1.00 0.00 O ATOM 0 H TYR A 24 -1.391 7.847 -0.284 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.618 5.273 0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.074 6.362 -1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.847 4.969 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.307 3.427 0.103 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.309 5.645 -3.535 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.079 1.977 -0.779 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.086 4.201 -4.417 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.424 2.480 -4.050 1.00 0.00 H new ATOM 347 N TYR A 25 1.527 6.205 1.770 1.00 0.00 N ATOM 348 CA TYR A 25 2.715 6.799 2.371 1.00 0.00 C ATOM 349 C TYR A 25 3.961 5.985 2.034 1.00 0.00 C ATOM 350 O TYR A 25 4.002 4.776 2.251 1.00 0.00 O ATOM 351 CB TYR A 25 2.550 6.895 3.889 1.00 0.00 C ATOM 352 CG TYR A 25 3.838 7.197 4.620 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.736 6.183 4.935 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.159 8.496 4.995 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.913 6.455 5.603 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.335 8.777 5.662 1.00 0.00 C ATOM 357 CZ TYR A 25 6.209 7.753 5.964 1.00 0.00 C ATOM 358 OH TYR A 25 7.382 8.028 6.629 1.00 0.00 O ATOM 0 H TYR A 25 1.283 5.286 2.139 1.00 0.00 H new ATOM 0 HA TYR A 25 2.836 7.802 1.961 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.821 7.672 4.118 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.142 5.955 4.262 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.509 5.166 4.652 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.477 9.300 4.761 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.599 5.656 5.842 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.569 9.792 5.946 1.00 0.00 H new ATOM 0 HH TYR A 25 8.068 7.380 6.364 1.00 0.00 H new ATOM 368 N ASN A 26 4.974 6.662 1.502 1.00 0.00 N ATOM 369 CA ASN A 26 6.222 6.003 1.134 1.00 0.00 C ATOM 370 C ASN A 26 7.151 5.887 2.338 1.00 0.00 C ATOM 371 O ASN A 26 7.300 6.832 3.114 1.00 0.00 O ATOM 372 CB ASN A 26 6.918 6.775 0.011 1.00 0.00 C ATOM 373 CG ASN A 26 7.748 5.872 -0.883 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.910 6.161 -1.167 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.151 4.773 -1.330 1.00 0.00 N ATOM 0 H ASN A 26 4.955 7.665 1.316 1.00 0.00 H new ATOM 0 HA ASN A 26 5.984 4.999 0.783 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.169 7.289 -0.591 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.560 7.542 0.444 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.658 4.127 -1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.185 4.575 -1.068 1.00 0.00 H new ATOM 382 N ALA A 27 7.774 4.723 2.489 1.00 0.00 N ATOM 383 CA ALA A 27 8.691 4.483 3.597 1.00 0.00 C ATOM 384 C ALA A 27 10.104 4.937 3.247 1.00 0.00 C ATOM 385 O ALA A 27 10.957 5.074 4.124 1.00 0.00 O ATOM 386 CB ALA A 27 8.686 3.010 3.978 1.00 0.00 C ATOM 0 H ALA A 27 7.660 3.930 1.857 1.00 0.00 H new ATOM 0 HA ALA A 27 8.351 5.068 4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.375 2.846 4.806 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.681 2.715 4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.999 2.412 3.122 1.00 0.00 H new ATOM 392 N ARG A 28 10.346 5.168 1.961 1.00 0.00 N ATOM 393 CA ARG A 28 11.657 5.603 1.495 1.00 0.00 C ATOM 394 C ARG A 28 11.800 7.118 1.614 1.00 0.00 C ATOM 395 O ARG A 28 12.736 7.617 2.240 1.00 0.00 O ATOM 396 CB ARG A 28 11.876 5.172 0.044 1.00 0.00 C ATOM 397 CG ARG A 28 12.887 6.029 -0.700 1.00 0.00 C ATOM 398 CD ARG A 28 14.191 6.151 0.073 1.00 0.00 C ATOM 399 NE ARG A 28 15.346 6.247 -0.815 1.00 0.00 N ATOM 400 CZ ARG A 28 15.931 5.194 -1.378 1.00 0.00 C ATOM 401 NH1 ARG A 28 15.470 3.973 -1.145 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.978 5.362 -2.174 1.00 0.00 N ATOM 0 H ARG A 28 9.651 5.061 1.223 1.00 0.00 H new ATOM 0 HA ARG A 28 12.413 5.133 2.124 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.210 4.135 0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.923 5.208 -0.484 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.083 5.594 -1.680 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.469 7.021 -0.870 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.152 7.032 0.713 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.307 5.287 0.727 1.00 0.00 H new ATOM 0 HE ARG A 28 15.725 7.173 -1.014 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.665 3.840 -0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.920 3.167 -1.578 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.336 6.300 -2.355 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.426 4.553 -2.605 1.00 0.00 H new ATOM 416 N THR A 29 10.866 7.845 1.009 1.00 0.00 N ATOM 417 CA THR A 29 10.889 9.301 1.045 1.00 0.00 C ATOM 418 C THR A 29 10.148 9.833 2.267 1.00 0.00 C ATOM 419 O THR A 29 10.356 10.973 2.684 1.00 0.00 O ATOM 420 CB THR A 29 10.259 9.904 -0.225 1.00 0.00 C ATOM 421 OG1 THR A 29 8.848 10.072 -0.040 1.00 0.00 O ATOM 422 CG2 THR A 29 10.515 9.014 -1.431 1.00 0.00 C ATOM 0 H THR A 29 10.084 7.448 0.488 1.00 0.00 H new ATOM 0 HA THR A 29 11.936 9.599 1.100 1.00 0.00 H new ATOM 0 HB THR A 29 10.719 10.875 -0.406 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.410 10.146 -0.914 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.061 9.460 -2.316 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.589 8.912 -1.587 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.079 8.030 -1.256 1.00 0.00 H new ATOM 430 N ARG A 30 9.285 9.000 2.838 1.00 0.00 N ATOM 431 CA ARG A 30 8.513 9.387 4.013 1.00 0.00 C ATOM 432 C ARG A 30 7.524 10.497 3.673 1.00 0.00 C ATOM 433 O ARG A 30 7.305 11.411 4.467 1.00 0.00 O ATOM 434 CB ARG A 30 9.447 9.848 5.134 1.00 0.00 C ATOM 435 CG ARG A 30 10.542 8.846 5.465 1.00 0.00 C ATOM 436 CD ARG A 30 11.744 9.525 6.103 1.00 0.00 C ATOM 437 NE ARG A 30 12.579 8.581 6.840 1.00 0.00 N ATOM 438 CZ ARG A 30 13.400 8.935 7.821 1.00 0.00 C ATOM 439 NH1 ARG A 30 13.496 10.208 8.182 1.00 0.00 N ATOM 440 NH2 ARG A 30 14.128 8.018 8.445 1.00 0.00 N ATOM 0 H ARG A 30 9.102 8.053 2.506 1.00 0.00 H new ATOM 0 HA ARG A 30 7.952 8.515 4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.906 10.794 4.847 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.858 10.039 6.031 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.150 8.087 6.142 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.853 8.332 4.556 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.340 10.009 5.329 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.401 10.309 6.778 1.00 0.00 H new ATOM 0 HE ARG A 30 12.529 7.594 6.587 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.938 10.917 7.705 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.127 10.478 8.936 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.058 7.038 8.171 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.758 8.293 9.198 1.00 0.00 H new ATOM 454 N GLU A 31 6.931 10.411 2.486 1.00 0.00 N ATOM 455 CA GLU A 31 5.966 11.410 2.041 1.00 0.00 C ATOM 456 C GLU A 31 4.564 10.813 1.957 1.00 0.00 C ATOM 457 O GLU A 31 4.384 9.602 2.088 1.00 0.00 O ATOM 458 CB GLU A 31 6.374 11.974 0.678 1.00 0.00 C ATOM 459 CG GLU A 31 7.344 13.139 0.768 1.00 0.00 C ATOM 460 CD GLU A 31 6.724 14.365 1.412 1.00 0.00 C ATOM 461 OE1 GLU A 31 5.489 14.522 1.324 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.477 15.167 2.004 1.00 0.00 O ATOM 0 H GLU A 31 7.102 9.661 1.816 1.00 0.00 H new ATOM 0 HA GLU A 31 5.955 12.218 2.772 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.828 11.179 0.086 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.480 12.297 0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.219 12.835 1.342 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.692 13.395 -0.233 1.00 0.00 H new ATOM 469 N SER A 32 3.574 11.672 1.739 1.00 0.00 N ATOM 470 CA SER A 32 2.187 11.231 1.643 1.00 0.00 C ATOM 471 C SER A 32 1.566 11.676 0.323 1.00 0.00 C ATOM 472 O SER A 32 1.571 12.861 -0.011 1.00 0.00 O ATOM 473 CB SER A 32 1.371 11.783 2.814 1.00 0.00 C ATOM 474 OG SER A 32 1.545 13.184 2.941 1.00 0.00 O ATOM 0 H SER A 32 3.706 12.677 1.625 1.00 0.00 H new ATOM 0 HA SER A 32 2.175 10.142 1.682 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.315 11.557 2.665 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.675 11.290 3.738 1.00 0.00 H new ATOM 0 HG SER A 32 1.554 13.595 2.051 1.00 0.00 H new ATOM 480 N ALA A 33 1.034 10.717 -0.427 1.00 0.00 N ATOM 481 CA ALA A 33 0.407 11.008 -1.710 1.00 0.00 C ATOM 482 C ALA A 33 -0.797 10.104 -1.952 1.00 0.00 C ATOM 483 O ALA A 33 -0.693 8.881 -1.862 1.00 0.00 O ATOM 484 CB ALA A 33 1.418 10.858 -2.838 1.00 0.00 C ATOM 0 H ALA A 33 1.025 9.731 -0.168 1.00 0.00 H new ATOM 0 HA ALA A 33 0.054 12.039 -1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.936 11.078 -3.790 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.244 11.551 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.799 9.837 -2.852 1.00 0.00 H new ATOM 490 N TRP A 34 -1.937 10.714 -2.258 1.00 0.00 N ATOM 491 CA TRP A 34 -3.160 9.962 -2.512 1.00 0.00 C ATOM 492 C TRP A 34 -2.857 8.660 -3.246 1.00 0.00 C ATOM 493 O TRP A 34 -3.111 7.570 -2.730 1.00 0.00 O ATOM 494 CB TRP A 34 -4.142 10.805 -3.328 1.00 0.00 C ATOM 495 CG TRP A 34 -4.712 11.960 -2.561 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.735 13.270 -2.948 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.340 11.909 -1.275 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.339 14.036 -1.981 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.720 13.224 -0.944 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.619 10.880 -0.372 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.363 13.534 0.251 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.257 11.189 0.814 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.624 12.508 1.117 1.00 0.00 C ATOM 0 H TRP A 34 -2.039 11.726 -2.336 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.613 9.718 -1.551 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.635 11.182 -4.216 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.957 10.169 -3.672 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.337 13.648 -3.878 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.481 15.045 -2.027 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.341 9.861 -0.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.646 14.549 0.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.477 10.401 1.520 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.122 12.718 2.052 1.00 0.00 H new ATOM 514 N THR A 35 -2.313 8.779 -4.453 1.00 0.00 N ATOM 515 CA THR A 35 -1.976 7.611 -5.257 1.00 0.00 C ATOM 516 C THR A 35 -0.470 7.378 -5.286 1.00 0.00 C ATOM 517 O THR A 35 0.317 8.321 -5.191 1.00 0.00 O ATOM 518 CB THR A 35 -2.489 7.759 -6.703 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.279 6.540 -7.424 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.780 8.902 -7.413 1.00 0.00 C ATOM 0 H THR A 35 -2.096 9.672 -4.895 1.00 0.00 H new ATOM 0 HA THR A 35 -2.464 6.755 -4.791 1.00 0.00 H new ATOM 0 HB THR A 35 -3.556 7.980 -6.667 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.609 6.641 -8.341 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.158 8.988 -8.432 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.965 9.833 -6.878 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.708 8.705 -7.439 1.00 0.00 H new ATOM 528 N LYS A 36 -0.074 6.117 -5.418 1.00 0.00 N ATOM 529 CA LYS A 36 1.339 5.760 -5.460 1.00 0.00 C ATOM 530 C LYS A 36 1.792 5.501 -6.895 1.00 0.00 C ATOM 531 O LYS A 36 1.064 4.931 -7.708 1.00 0.00 O ATOM 532 CB LYS A 36 1.598 4.520 -4.601 1.00 0.00 C ATOM 533 CG LYS A 36 0.804 3.301 -5.036 1.00 0.00 C ATOM 534 CD LYS A 36 0.743 2.254 -3.937 1.00 0.00 C ATOM 535 CE LYS A 36 -0.512 1.400 -4.048 1.00 0.00 C ATOM 536 NZ LYS A 36 -0.582 0.374 -2.971 1.00 0.00 N ATOM 0 H LYS A 36 -0.712 5.325 -5.498 1.00 0.00 H new ATOM 0 HA LYS A 36 1.912 6.597 -5.062 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.661 4.281 -4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.355 4.750 -3.564 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.207 3.603 -5.309 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.259 2.868 -5.927 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.625 1.616 -3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.765 2.745 -2.964 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.393 2.040 -3.997 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.531 0.908 -5.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.989 -0.503 -3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.375 0.183 -2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.181 0.724 -2.196 1.00 0.00 H new ATOM 550 N PRO A 37 3.022 5.927 -7.213 1.00 0.00 N ATOM 551 CA PRO A 37 3.600 5.751 -8.548 1.00 0.00 C ATOM 552 C PRO A 37 3.920 4.292 -8.854 1.00 0.00 C ATOM 553 O PRO A 37 4.171 3.498 -7.946 1.00 0.00 O ATOM 554 CB PRO A 37 4.887 6.579 -8.491 1.00 0.00 C ATOM 555 CG PRO A 37 5.247 6.619 -7.046 1.00 0.00 C ATOM 556 CD PRO A 37 3.946 6.613 -6.294 1.00 0.00 C ATOM 0 HA PRO A 37 2.911 6.062 -9.333 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.679 6.121 -9.084 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.731 7.582 -8.888 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.859 5.760 -6.773 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.828 7.511 -6.813 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.034 6.085 -5.344 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.609 7.624 -6.067 1.00 0.00 H new ATOM 564 N ASP A 38 3.912 3.944 -10.136 1.00 0.00 N ATOM 565 CA ASP A 38 4.203 2.580 -10.560 1.00 0.00 C ATOM 566 C ASP A 38 5.701 2.387 -10.779 1.00 0.00 C ATOM 567 O ASP A 38 6.468 3.348 -10.773 1.00 0.00 O ATOM 568 CB ASP A 38 3.440 2.250 -11.844 1.00 0.00 C ATOM 569 CG ASP A 38 4.176 2.707 -13.089 1.00 0.00 C ATOM 570 OD1 ASP A 38 3.992 3.875 -13.490 1.00 0.00 O ATOM 571 OD2 ASP A 38 4.934 1.897 -13.662 1.00 0.00 O ATOM 0 H ASP A 38 3.707 4.588 -10.900 1.00 0.00 H new ATOM 0 HA ASP A 38 3.880 1.902 -9.770 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.274 1.174 -11.898 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.458 2.723 -11.812 1.00 0.00 H new ATOM 576 N GLY A 39 6.108 1.136 -10.972 1.00 0.00 N ATOM 577 CA GLY A 39 7.512 0.839 -11.189 1.00 0.00 C ATOM 578 C GLY A 39 8.255 0.572 -9.894 1.00 0.00 C ATOM 579 O GLY A 39 8.886 -0.474 -9.737 1.00 0.00 O ATOM 0 H GLY A 39 5.491 0.324 -10.982 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.600 -0.030 -11.841 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.981 1.675 -11.708 1.00 0.00 H new ATOM 583 N VAL A 40 8.182 1.520 -8.966 1.00 0.00 N ATOM 584 CA VAL A 40 8.854 1.382 -7.679 1.00 0.00 C ATOM 585 C VAL A 40 8.354 0.153 -6.927 1.00 0.00 C ATOM 586 O VAL A 40 9.095 -0.809 -6.730 1.00 0.00 O ATOM 587 CB VAL A 40 8.642 2.629 -6.799 1.00 0.00 C ATOM 588 CG1 VAL A 40 7.178 2.766 -6.411 1.00 0.00 C ATOM 589 CG2 VAL A 40 9.527 2.565 -5.564 1.00 0.00 C ATOM 0 H VAL A 40 7.665 2.392 -9.081 1.00 0.00 H new ATOM 0 HA VAL A 40 9.918 1.269 -7.888 1.00 0.00 H new ATOM 0 HB VAL A 40 8.924 3.511 -7.374 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.048 3.652 -5.790 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.570 2.861 -7.311 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.865 1.883 -5.854 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.365 3.453 -4.954 1.00 0.00 H new ATOM 0 HG22 VAL A 40 9.279 1.676 -4.984 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.573 2.520 -5.868 1.00 0.00 H new TER 599 VAL A 40