USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 277 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 2 THR OG1 : rot 14:sc= 0.504 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -131:sc= 1.27 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.573 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 21:sc= 0.0163 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -120:sc= -0.0759 USER MOD Single : A 39 THR OG1 : rot 40:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.309 1.389 -3.411 1.00 51.22 N ATOM 9 CA THR A 2 2.178 2.535 -4.302 1.00 31.41 C ATOM 10 C THR A 2 1.323 2.192 -5.517 1.00 3.42 C ATOM 11 O THR A 2 1.047 1.023 -5.785 1.00 2.43 O ATOM 12 CB THR A 2 3.555 3.034 -4.782 1.00 13.33 C ATOM 13 OG1 THR A 2 4.546 2.771 -3.782 1.00 14.34 O ATOM 14 CG2 THR A 2 3.515 4.524 -5.085 1.00 15.12 C ATOM 0 HA THR A 2 1.692 3.326 -3.730 1.00 31.41 H new ATOM 0 HB THR A 2 3.812 2.501 -5.697 1.00 13.33 H new ATOM 0 HG1 THR A 2 4.186 2.143 -3.122 1.00 14.34 H new ATOM 0 HG21 THR A 2 4.498 4.853 -5.422 1.00 15.12 H new ATOM 0 HG22 THR A 2 2.780 4.717 -5.867 1.00 15.12 H new ATOM 0 HG23 THR A 2 3.238 5.071 -4.184 1.00 15.12 H new ATOM 22 N ALA A 3 0.907 3.220 -6.250 1.00 43.21 N ATOM 23 CA ALA A 3 0.086 3.027 -7.439 1.00 70.11 C ATOM 24 C ALA A 3 0.951 2.882 -8.687 1.00 14.41 C ATOM 25 O ALA A 3 1.810 3.722 -8.959 1.00 71.54 O ATOM 26 CB ALA A 3 -0.888 4.185 -7.601 1.00 33.50 C ATOM 0 H ALA A 3 1.125 4.194 -6.041 1.00 43.21 H new ATOM 0 HA ALA A 3 -0.481 2.104 -7.313 1.00 70.11 H new ATOM 0 HB1 ALA A 3 -1.495 4.028 -8.493 1.00 33.50 H new ATOM 0 HB2 ALA A 3 -1.536 4.240 -6.726 1.00 33.50 H new ATOM 0 HB3 ALA A 3 -0.332 5.117 -7.700 1.00 33.50 H new ATOM 32 N CYS A 4 0.719 1.814 -9.441 1.00 30.01 N ATOM 33 CA CYS A 4 1.478 1.558 -10.660 1.00 35.55 C ATOM 34 C CYS A 4 0.543 1.357 -11.849 1.00 42.44 C ATOM 35 O CYS A 4 -0.672 1.245 -11.686 1.00 42.41 O ATOM 36 CB CYS A 4 2.368 0.326 -10.483 1.00 32.05 C ATOM 37 SG CYS A 4 1.515 -1.108 -9.750 1.00 5.24 S ATOM 0 H CYS A 4 0.011 1.111 -9.230 1.00 30.01 H new ATOM 0 HA CYS A 4 2.107 2.426 -10.856 1.00 35.55 H new ATOM 0 HB2 CYS A 4 2.770 0.039 -11.455 1.00 32.05 H new ATOM 0 HB3 CYS A 4 3.217 0.592 -9.853 1.00 32.05 H new ATOM 42 N SER A 5 1.120 1.312 -13.046 1.00 11.10 N ATOM 43 CA SER A 5 0.339 1.129 -14.264 1.00 65.20 C ATOM 44 C SER A 5 0.972 0.068 -15.160 1.00 32.41 C ATOM 45 O SER A 5 2.194 -0.086 -15.193 1.00 74.31 O ATOM 46 CB SER A 5 0.224 2.451 -15.025 1.00 13.31 C ATOM 47 OG SER A 5 1.195 3.382 -14.581 1.00 32.14 O ATOM 0 H SER A 5 2.125 1.400 -13.198 1.00 11.10 H new ATOM 0 HA SER A 5 -0.658 0.793 -13.980 1.00 65.20 H new ATOM 0 HB2 SER A 5 0.350 2.271 -16.093 1.00 13.31 H new ATOM 0 HB3 SER A 5 -0.774 2.868 -14.887 1.00 13.31 H new ATOM 0 HG SER A 5 1.101 4.218 -15.084 1.00 32.14 H new ATOM 53 N CYS A 6 0.131 -0.663 -15.885 1.00 25.35 N ATOM 54 CA CYS A 6 0.606 -1.711 -16.780 1.00 72.32 C ATOM 55 C CYS A 6 0.276 -1.376 -18.232 1.00 75.11 C ATOM 56 O CYS A 6 0.291 -2.247 -19.101 1.00 10.35 O ATOM 57 CB CYS A 6 -0.019 -3.056 -16.402 1.00 2.54 C ATOM 58 SG CYS A 6 0.876 -3.947 -15.089 1.00 32.21 S ATOM 0 H CYS A 6 -0.882 -0.549 -15.870 1.00 25.35 H new ATOM 0 HA CYS A 6 1.689 -1.779 -16.677 1.00 72.32 H new ATOM 0 HB2 CYS A 6 -1.046 -2.889 -16.078 1.00 2.54 H new ATOM 0 HB3 CYS A 6 -0.063 -3.687 -17.290 1.00 2.54 H new ATOM 63 N GLY A 7 -0.023 -0.105 -18.488 1.00 22.02 N ATOM 64 CA GLY A 7 -0.351 0.323 -19.834 1.00 1.23 C ATOM 65 C GLY A 7 -1.563 1.233 -19.873 1.00 52.11 C ATOM 66 O GLY A 7 -1.441 2.431 -20.128 1.00 64.21 O ATOM 0 H GLY A 7 -0.044 0.635 -17.786 1.00 22.02 H new ATOM 0 HA2 GLY A 7 0.504 0.843 -20.265 1.00 1.23 H new ATOM 0 HA3 GLY A 7 -0.538 -0.553 -20.455 1.00 1.23 H new ATOM 70 N ASN A 8 -2.737 0.664 -19.622 1.00 14.25 N ATOM 71 CA ASN A 8 -3.977 1.432 -19.631 1.00 2.12 C ATOM 72 C ASN A 8 -4.831 1.102 -18.411 1.00 22.43 C ATOM 73 O ASN A 8 -6.054 1.238 -18.440 1.00 42.55 O ATOM 74 CB ASN A 8 -4.766 1.150 -20.911 1.00 34.32 C ATOM 75 CG ASN A 8 -4.240 1.931 -22.099 1.00 10.51 C ATOM 76 OD1 ASN A 8 -4.511 3.124 -22.241 1.00 73.45 O ATOM 77 ND2 ASN A 8 -3.483 1.261 -22.960 1.00 54.32 N ATOM 0 H ASN A 8 -2.856 -0.327 -19.410 1.00 14.25 H new ATOM 0 HA ASN A 8 -3.720 2.491 -19.596 1.00 2.12 H new ATOM 0 HB2 ASN A 8 -4.723 0.084 -21.133 1.00 34.32 H new ATOM 0 HB3 ASN A 8 -5.815 1.401 -20.751 1.00 34.32 H new ATOM 0 HD21 ASN A 8 -3.100 1.734 -23.779 1.00 54.32 H new ATOM 0 HD22 ASN A 8 -3.284 0.273 -22.803 1.00 54.32 H new ATOM 84 N SER A 9 -4.177 0.668 -17.338 1.00 70.10 N ATOM 85 CA SER A 9 -4.876 0.315 -16.108 1.00 50.30 C ATOM 86 C SER A 9 -3.998 0.580 -14.889 1.00 64.51 C ATOM 87 O SER A 9 -2.792 0.791 -15.013 1.00 25.45 O ATOM 88 CB SER A 9 -5.296 -1.155 -16.139 1.00 32.45 C ATOM 89 OG SER A 9 -6.312 -1.416 -15.185 1.00 54.03 O ATOM 0 H SER A 9 -3.164 0.552 -17.296 1.00 70.10 H new ATOM 0 HA SER A 9 -5.767 0.938 -16.034 1.00 50.30 H new ATOM 0 HB2 SER A 9 -5.654 -1.413 -17.136 1.00 32.45 H new ATOM 0 HB3 SER A 9 -4.432 -1.788 -15.937 1.00 32.45 H new ATOM 0 HG SER A 9 -6.564 -2.362 -15.226 1.00 54.03 H new ATOM 95 N LYS A 10 -4.612 0.567 -13.710 1.00 74.15 N ATOM 96 CA LYS A 10 -3.888 0.803 -12.467 1.00 41.24 C ATOM 97 C LYS A 10 -3.697 -0.497 -11.693 1.00 31.43 C ATOM 98 O LYS A 10 -4.539 -1.393 -11.747 1.00 42.21 O ATOM 99 CB LYS A 10 -4.637 1.819 -11.602 1.00 52.44 C ATOM 100 CG LYS A 10 -4.807 3.175 -12.265 1.00 41.12 C ATOM 101 CD LYS A 10 -5.975 3.944 -11.672 1.00 3.45 C ATOM 102 CE LYS A 10 -5.707 4.337 -10.227 1.00 41.21 C ATOM 103 NZ LYS A 10 -6.765 5.238 -9.693 1.00 3.43 N ATOM 0 H LYS A 10 -5.610 0.395 -13.590 1.00 74.15 H new ATOM 0 HA LYS A 10 -2.906 1.203 -12.718 1.00 41.24 H new ATOM 0 HB2 LYS A 10 -5.620 1.419 -11.356 1.00 52.44 H new ATOM 0 HB3 LYS A 10 -4.101 1.948 -10.662 1.00 52.44 H new ATOM 0 HG2 LYS A 10 -3.892 3.755 -12.148 1.00 41.12 H new ATOM 0 HG3 LYS A 10 -4.965 3.040 -13.335 1.00 41.12 H new ATOM 0 HD2 LYS A 10 -6.161 4.839 -12.265 1.00 3.45 H new ATOM 0 HD3 LYS A 10 -6.877 3.334 -11.723 1.00 3.45 H new ATOM 0 HE2 LYS A 10 -5.649 3.440 -9.611 1.00 41.21 H new ATOM 0 HE3 LYS A 10 -4.739 4.833 -10.159 1.00 41.21 H new ATOM 0 HZ1 LYS A 10 -6.547 5.483 -8.706 1.00 3.43 H new ATOM 0 HZ2 LYS A 10 -6.803 6.106 -10.265 1.00 3.43 H new ATOM 0 HZ3 LYS A 10 -7.685 4.755 -9.734 1.00 3.43 H new ATOM 117 N GLY A 11 -2.585 -0.593 -10.970 1.00 14.33 N ATOM 118 CA GLY A 11 -2.305 -1.786 -10.193 1.00 75.32 C ATOM 119 C GLY A 11 -1.643 -1.473 -8.867 1.00 41.21 C ATOM 120 O GLY A 11 -1.433 -0.307 -8.530 1.00 44.31 O ATOM 0 H GLY A 11 -1.873 0.135 -10.909 1.00 14.33 H new ATOM 0 HA2 GLY A 11 -3.235 -2.325 -10.013 1.00 75.32 H new ATOM 0 HA3 GLY A 11 -1.660 -2.448 -10.770 1.00 75.32 H new ATOM 124 N ILE A 12 -1.314 -2.515 -8.111 1.00 1.53 N ATOM 125 CA ILE A 12 -0.672 -2.344 -6.813 1.00 74.15 C ATOM 126 C ILE A 12 0.816 -2.668 -6.890 1.00 23.22 C ATOM 127 O ILE A 12 1.204 -3.757 -7.313 1.00 40.24 O ATOM 128 CB ILE A 12 -1.325 -3.236 -5.740 1.00 41.21 C ATOM 129 CG1 ILE A 12 -2.814 -2.907 -5.611 1.00 4.42 C ATOM 130 CG2 ILE A 12 -0.620 -3.059 -4.404 1.00 34.40 C ATOM 131 CD1 ILE A 12 -3.086 -1.457 -5.275 1.00 31.14 C ATOM 0 H ILE A 12 -1.481 -3.486 -8.375 1.00 1.53 H new ATOM 0 HA ILE A 12 -0.800 -1.299 -6.532 1.00 74.15 H new ATOM 0 HB ILE A 12 -1.227 -4.278 -6.045 1.00 41.21 H new ATOM 0 HG12 ILE A 12 -3.315 -3.155 -6.547 1.00 4.42 H new ATOM 0 HG13 ILE A 12 -3.252 -3.539 -4.838 1.00 4.42 H new ATOM 0 HG21 ILE A 12 -1.093 -3.696 -3.656 1.00 34.40 H new ATOM 0 HG22 ILE A 12 0.429 -3.337 -4.507 1.00 34.40 H new ATOM 0 HG23 ILE A 12 -0.690 -2.017 -4.091 1.00 34.40 H new ATOM 0 HD11 ILE A 12 -4.161 -1.297 -5.199 1.00 31.14 H new ATOM 0 HD12 ILE A 12 -2.614 -1.209 -4.324 1.00 31.14 H new ATOM 0 HD13 ILE A 12 -2.678 -0.819 -6.059 1.00 31.14 H new ATOM 143 N TYR A 13 1.644 -1.717 -6.475 1.00 44.53 N ATOM 144 CA TYR A 13 3.091 -1.900 -6.498 1.00 3.43 C ATOM 145 C TYR A 13 3.573 -2.586 -5.223 1.00 21.13 C ATOM 146 O TYR A 13 3.541 -2.001 -4.140 1.00 74.31 O ATOM 147 CB TYR A 13 3.795 -0.551 -6.660 1.00 61.34 C ATOM 148 CG TYR A 13 5.284 -0.610 -6.407 1.00 23.21 C ATOM 149 CD1 TYR A 13 6.043 -1.683 -6.856 1.00 21.11 C ATOM 150 CD2 TYR A 13 5.932 0.408 -5.717 1.00 72.23 C ATOM 151 CE1 TYR A 13 7.404 -1.742 -6.625 1.00 43.03 C ATOM 152 CE2 TYR A 13 7.293 0.358 -5.484 1.00 20.03 C ATOM 153 CZ TYR A 13 8.024 -0.719 -5.939 1.00 13.14 C ATOM 154 OH TYR A 13 9.380 -0.773 -5.708 1.00 51.20 O ATOM 0 H TYR A 13 1.339 -0.811 -6.118 1.00 44.53 H new ATOM 0 HA TYR A 13 3.337 -2.536 -7.348 1.00 3.43 H new ATOM 0 HB2 TYR A 13 3.621 -0.179 -7.670 1.00 61.34 H new ATOM 0 HB3 TYR A 13 3.347 0.168 -5.974 1.00 61.34 H new ATOM 0 HD1 TYR A 13 5.561 -2.485 -7.395 1.00 21.11 H new ATOM 0 HD2 TYR A 13 5.362 1.252 -5.357 1.00 72.23 H new ATOM 0 HE1 TYR A 13 7.979 -2.585 -6.980 1.00 43.03 H new ATOM 0 HE2 TYR A 13 7.782 1.158 -4.948 1.00 20.03 H new ATOM 0 HH TYR A 13 9.558 -0.594 -4.761 1.00 51.20 H new ATOM 164 N TRP A 14 4.019 -3.829 -5.361 1.00 40.52 N ATOM 165 CA TRP A 14 4.509 -4.596 -4.221 1.00 74.02 C ATOM 166 C TRP A 14 6.032 -4.577 -4.166 1.00 33.12 C ATOM 167 O TRP A 14 6.702 -5.037 -5.090 1.00 64.31 O ATOM 168 CB TRP A 14 4.007 -6.039 -4.299 1.00 5.34 C ATOM 169 CG TRP A 14 2.512 -6.149 -4.305 1.00 4.40 C ATOM 170 CD1 TRP A 14 1.686 -6.024 -5.386 1.00 43.22 C ATOM 171 CD2 TRP A 14 1.666 -6.404 -3.179 1.00 23.21 C ATOM 172 NE1 TRP A 14 0.378 -6.187 -4.999 1.00 14.53 N ATOM 173 CE2 TRP A 14 0.339 -6.422 -3.650 1.00 12.55 C ATOM 174 CE3 TRP A 14 1.902 -6.621 -1.818 1.00 74.40 C ATOM 175 CZ2 TRP A 14 -0.746 -6.646 -2.807 1.00 75.12 C ATOM 176 CZ3 TRP A 14 0.823 -6.844 -0.984 1.00 3.13 C ATOM 177 CH2 TRP A 14 -0.487 -6.855 -1.479 1.00 72.34 C ATOM 0 H TRP A 14 4.052 -4.327 -6.250 1.00 40.52 H new ATOM 0 HA TRP A 14 4.126 -4.133 -3.311 1.00 74.02 H new ATOM 0 HB2 TRP A 14 4.402 -6.505 -5.202 1.00 5.34 H new ATOM 0 HB3 TRP A 14 4.402 -6.600 -3.452 1.00 5.34 H new ATOM 0 HD1 TRP A 14 2.013 -5.826 -6.396 1.00 43.22 H new ATOM 0 HE1 TRP A 14 -0.433 -6.141 -5.616 1.00 14.53 H new ATOM 0 HE3 TRP A 14 2.908 -6.614 -1.426 1.00 74.40 H new ATOM 0 HZ2 TRP A 14 -1.757 -6.655 -3.187 1.00 75.12 H new ATOM 0 HZ3 TRP A 14 0.993 -7.013 0.069 1.00 3.13 H new ATOM 0 HH2 TRP A 14 -1.308 -7.032 -0.800 1.00 72.34 H new ATOM 188 N PHE A 15 6.573 -4.041 -3.077 1.00 2.33 N ATOM 189 CA PHE A 15 8.019 -3.962 -2.902 1.00 45.33 C ATOM 190 C PHE A 15 8.629 -5.354 -2.770 1.00 34.11 C ATOM 191 O PHE A 15 8.350 -6.077 -1.812 1.00 60.21 O ATOM 192 CB PHE A 15 8.359 -3.124 -1.667 1.00 64.12 C ATOM 193 CG PHE A 15 8.315 -1.643 -1.916 1.00 62.23 C ATOM 194 CD1 PHE A 15 9.283 -1.030 -2.697 1.00 31.53 C ATOM 195 CD2 PHE A 15 7.307 -0.865 -1.371 1.00 24.12 C ATOM 196 CE1 PHE A 15 9.246 0.331 -2.927 1.00 14.43 C ATOM 197 CE2 PHE A 15 7.265 0.498 -1.598 1.00 21.23 C ATOM 198 CZ PHE A 15 8.235 1.097 -2.377 1.00 72.52 C ATOM 0 H PHE A 15 6.033 -3.655 -2.303 1.00 2.33 H new ATOM 0 HA PHE A 15 8.441 -3.483 -3.786 1.00 45.33 H new ATOM 0 HB2 PHE A 15 7.661 -3.371 -0.867 1.00 64.12 H new ATOM 0 HB3 PHE A 15 9.355 -3.396 -1.316 1.00 64.12 H new ATOM 0 HD1 PHE A 15 10.075 -1.624 -3.130 1.00 31.53 H new ATOM 0 HD2 PHE A 15 6.545 -1.328 -0.762 1.00 24.12 H new ATOM 0 HE1 PHE A 15 10.006 0.797 -3.536 1.00 14.43 H new ATOM 0 HE2 PHE A 15 6.474 1.094 -1.166 1.00 21.23 H new ATOM 0 HZ PHE A 15 8.204 2.162 -2.556 1.00 72.52 H new ATOM 208 N TYR A 16 9.460 -5.723 -3.737 1.00 63.45 N ATOM 209 CA TYR A 16 10.107 -7.030 -3.731 1.00 43.12 C ATOM 210 C TYR A 16 9.081 -8.146 -3.564 1.00 54.03 C ATOM 211 O TYR A 16 9.056 -8.835 -2.545 1.00 22.22 O ATOM 212 CB TYR A 16 11.144 -7.104 -2.609 1.00 44.22 C ATOM 213 CG TYR A 16 12.245 -6.075 -2.733 1.00 41.31 C ATOM 214 CD1 TYR A 16 13.216 -6.182 -3.721 1.00 70.20 C ATOM 215 CD2 TYR A 16 12.313 -4.994 -1.863 1.00 32.10 C ATOM 216 CE1 TYR A 16 14.224 -5.245 -3.837 1.00 35.02 C ATOM 217 CE2 TYR A 16 13.316 -4.050 -1.973 1.00 4.03 C ATOM 218 CZ TYR A 16 14.269 -4.180 -2.961 1.00 22.44 C ATOM 219 OH TYR A 16 15.271 -3.243 -3.074 1.00 72.23 O ATOM 0 H TYR A 16 9.702 -5.136 -4.535 1.00 63.45 H new ATOM 0 HA TYR A 16 10.608 -7.163 -4.690 1.00 43.12 H new ATOM 0 HB2 TYR A 16 10.641 -6.972 -1.651 1.00 44.22 H new ATOM 0 HB3 TYR A 16 11.588 -8.100 -2.601 1.00 44.22 H new ATOM 0 HD1 TYR A 16 13.182 -7.013 -4.410 1.00 70.20 H new ATOM 0 HD2 TYR A 16 11.569 -4.890 -1.087 1.00 32.10 H new ATOM 0 HE1 TYR A 16 14.973 -5.345 -4.609 1.00 35.02 H new ATOM 0 HE2 TYR A 16 13.353 -3.215 -1.289 1.00 4.03 H new ATOM 0 HH TYR A 16 15.158 -2.558 -2.382 1.00 72.23 H new ATOM 229 N ARG A 17 8.233 -8.317 -4.574 1.00 65.13 N ATOM 230 CA ARG A 17 7.203 -9.348 -4.541 1.00 33.35 C ATOM 231 C ARG A 17 6.889 -9.849 -5.947 1.00 31.12 C ATOM 232 O ARG A 17 5.875 -9.493 -6.547 1.00 54.20 O ATOM 233 CB ARG A 17 5.932 -8.808 -3.884 1.00 12.14 C ATOM 234 CG ARG A 17 5.783 -9.206 -2.425 1.00 40.31 C ATOM 235 CD ARG A 17 4.529 -8.604 -1.808 1.00 61.33 C ATOM 236 NE ARG A 17 4.143 -9.288 -0.577 1.00 71.14 N ATOM 237 CZ ARG A 17 4.771 -9.126 0.582 1.00 42.32 C ATOM 238 NH1 ARG A 17 5.809 -8.305 0.668 1.00 31.52 N ATOM 239 NH2 ARG A 17 4.360 -9.783 1.659 1.00 52.32 N ATOM 0 H ARG A 17 8.240 -7.755 -5.425 1.00 65.13 H new ATOM 0 HA ARG A 17 7.581 -10.184 -3.953 1.00 33.35 H new ATOM 0 HB2 ARG A 17 5.930 -7.720 -3.957 1.00 12.14 H new ATOM 0 HB3 ARG A 17 5.066 -9.167 -4.440 1.00 12.14 H new ATOM 0 HG2 ARG A 17 5.743 -10.292 -2.345 1.00 40.31 H new ATOM 0 HG3 ARG A 17 6.659 -8.877 -1.866 1.00 40.31 H new ATOM 0 HD2 ARG A 17 4.699 -7.548 -1.598 1.00 61.33 H new ATOM 0 HD3 ARG A 17 3.710 -8.658 -2.525 1.00 61.33 H new ATOM 0 HE ARG A 17 3.347 -9.925 -0.609 1.00 71.14 H new ATOM 0 HH11 ARG A 17 6.127 -7.796 -0.157 1.00 31.52 H new ATOM 0 HH12 ARG A 17 6.290 -8.182 1.559 1.00 31.52 H new ATOM 0 HH21 ARG A 17 3.561 -10.414 1.598 1.00 52.32 H new ATOM 0 HH22 ARG A 17 4.843 -9.657 2.548 1.00 52.32 H new ATOM 253 N PRO A 18 7.779 -10.695 -6.487 1.00 73.11 N ATOM 254 CA PRO A 18 7.618 -11.263 -7.829 1.00 11.04 C ATOM 255 C PRO A 18 6.473 -12.267 -7.900 1.00 21.24 C ATOM 256 O PRO A 18 6.095 -12.716 -8.982 1.00 14.31 O ATOM 257 CB PRO A 18 8.957 -11.960 -8.081 1.00 61.24 C ATOM 258 CG PRO A 18 9.482 -12.275 -6.724 1.00 3.42 C ATOM 259 CD PRO A 18 9.010 -11.164 -5.829 1.00 41.41 C ATOM 0 HA PRO A 18 7.373 -10.500 -8.568 1.00 11.04 H new ATOM 0 HB2 PRO A 18 8.827 -12.865 -8.675 1.00 61.24 H new ATOM 0 HB3 PRO A 18 9.642 -11.314 -8.630 1.00 61.24 H new ATOM 0 HG2 PRO A 18 9.112 -13.240 -6.377 1.00 3.42 H new ATOM 0 HG3 PRO A 18 10.570 -12.335 -6.731 1.00 3.42 H new ATOM 0 HD2 PRO A 18 8.814 -11.519 -4.817 1.00 41.41 H new ATOM 0 HD3 PRO A 18 9.751 -10.369 -5.750 1.00 41.41 H new ATOM 267 N SER A 19 5.924 -12.616 -6.741 1.00 0.12 N ATOM 268 CA SER A 19 4.824 -13.570 -6.672 1.00 24.10 C ATOM 269 C SER A 19 3.607 -12.948 -5.994 1.00 55.32 C ATOM 270 O SER A 19 3.561 -12.820 -4.770 1.00 51.32 O ATOM 271 CB SER A 19 5.257 -14.826 -5.914 1.00 2.25 C ATOM 272 OG SER A 19 6.585 -15.192 -6.249 1.00 34.14 O ATOM 0 H SER A 19 6.223 -12.252 -5.836 1.00 0.12 H new ATOM 0 HA SER A 19 4.550 -13.845 -7.691 1.00 24.10 H new ATOM 0 HB2 SER A 19 5.185 -14.650 -4.841 1.00 2.25 H new ATOM 0 HB3 SER A 19 4.580 -15.647 -6.148 1.00 2.25 H new ATOM 0 HG SER A 19 6.838 -15.997 -5.750 1.00 34.14 H new ATOM 278 N CYS A 20 2.622 -12.563 -6.798 1.00 50.54 N ATOM 279 CA CYS A 20 1.404 -11.953 -6.280 1.00 30.24 C ATOM 280 C CYS A 20 0.700 -12.890 -5.302 1.00 43.02 C ATOM 281 O CYS A 20 0.844 -14.111 -5.362 1.00 63.15 O ATOM 282 CB CYS A 20 0.459 -11.593 -7.428 1.00 21.41 C ATOM 283 SG CYS A 20 1.152 -10.395 -8.612 1.00 53.35 S ATOM 0 H CYS A 20 2.644 -12.663 -7.813 1.00 50.54 H new ATOM 0 HA CYS A 20 1.682 -11.043 -5.749 1.00 30.24 H new ATOM 0 HB2 CYS A 20 0.191 -12.504 -7.964 1.00 21.41 H new ATOM 0 HB3 CYS A 20 -0.462 -11.185 -7.012 1.00 21.41 H new ATOM 288 N PRO A 21 -0.078 -12.307 -4.379 1.00 13.32 N ATOM 289 CA PRO A 21 -0.821 -13.070 -3.371 1.00 62.55 C ATOM 290 C PRO A 21 -1.969 -13.868 -3.980 1.00 31.03 C ATOM 291 O PRO A 21 -2.359 -13.642 -5.125 1.00 51.45 O ATOM 292 CB PRO A 21 -1.359 -11.988 -2.432 1.00 31.43 C ATOM 293 CG PRO A 21 -1.435 -10.761 -3.272 1.00 10.15 C ATOM 294 CD PRO A 21 -0.296 -10.855 -4.249 1.00 31.53 C ATOM 0 HA PRO A 21 -0.193 -13.810 -2.874 1.00 62.55 H new ATOM 0 HB2 PRO A 21 -2.338 -12.258 -2.037 1.00 31.43 H new ATOM 0 HB3 PRO A 21 -0.699 -11.842 -1.577 1.00 31.43 H new ATOM 0 HG2 PRO A 21 -2.391 -10.703 -3.792 1.00 10.15 H new ATOM 0 HG3 PRO A 21 -1.350 -9.863 -2.660 1.00 10.15 H new ATOM 0 HD2 PRO A 21 -0.549 -10.399 -5.206 1.00 31.53 H new ATOM 0 HD3 PRO A 21 0.594 -10.346 -3.879 1.00 31.53 H new ATOM 302 N THR A 22 -2.510 -14.803 -3.204 1.00 60.15 N ATOM 303 CA THR A 22 -3.613 -15.636 -3.666 1.00 11.43 C ATOM 304 C THR A 22 -4.945 -15.134 -3.120 1.00 31.23 C ATOM 305 O THR A 22 -5.998 -15.369 -3.713 1.00 41.25 O ATOM 306 CB THR A 22 -3.422 -17.105 -3.249 1.00 23.41 C ATOM 307 OG1 THR A 22 -3.346 -17.204 -1.823 1.00 33.41 O ATOM 308 CG2 THR A 22 -2.159 -17.684 -3.871 1.00 2.22 C ATOM 0 H THR A 22 -2.202 -15.002 -2.252 1.00 60.15 H new ATOM 0 HA THR A 22 -3.621 -15.574 -4.754 1.00 11.43 H new ATOM 0 HB THR A 22 -4.279 -17.676 -3.607 1.00 23.41 H new ATOM 0 HG1 THR A 22 -3.226 -18.142 -1.566 1.00 33.41 H new ATOM 0 HG21 THR A 22 -2.045 -18.723 -3.562 1.00 2.22 H new ATOM 0 HG22 THR A 22 -2.233 -17.634 -4.957 1.00 2.22 H new ATOM 0 HG23 THR A 22 -1.294 -17.110 -3.539 1.00 2.22 H new ATOM 316 N ASP A 23 -4.892 -14.442 -1.987 1.00 74.43 N ATOM 317 CA ASP A 23 -6.095 -13.906 -1.362 1.00 74.14 C ATOM 318 C ASP A 23 -6.723 -12.822 -2.234 1.00 35.24 C ATOM 319 O ASP A 23 -7.926 -12.567 -2.154 1.00 32.35 O ATOM 320 CB ASP A 23 -5.769 -13.339 0.021 1.00 65.32 C ATOM 321 CG ASP A 23 -5.114 -14.365 0.926 1.00 74.11 C ATOM 322 OD1 ASP A 23 -5.795 -15.340 1.307 1.00 23.33 O ATOM 323 OD2 ASP A 23 -3.922 -14.192 1.252 1.00 41.25 O ATOM 0 H ASP A 23 -4.029 -14.239 -1.483 1.00 74.43 H new ATOM 0 HA ASP A 23 -6.811 -14.720 -1.252 1.00 74.14 H new ATOM 0 HB2 ASP A 23 -5.107 -12.480 -0.088 1.00 65.32 H new ATOM 0 HB3 ASP A 23 -6.685 -12.978 0.488 1.00 65.32 H new ATOM 328 N ARG A 24 -5.903 -12.187 -3.063 1.00 21.41 N ATOM 329 CA ARG A 24 -6.378 -11.131 -3.947 1.00 40.31 C ATOM 330 C ARG A 24 -6.830 -11.704 -5.287 1.00 62.43 C ATOM 331 O ARG A 24 -6.693 -12.901 -5.540 1.00 0.35 O ATOM 332 CB ARG A 24 -5.277 -10.091 -4.171 1.00 54.30 C ATOM 333 CG ARG A 24 -4.777 -9.449 -2.887 1.00 64.20 C ATOM 334 CD ARG A 24 -5.615 -8.240 -2.505 1.00 73.20 C ATOM 335 NE ARG A 24 -6.835 -8.621 -1.798 1.00 41.25 N ATOM 336 CZ ARG A 24 -6.849 -9.094 -0.557 1.00 40.11 C ATOM 337 NH1 ARG A 24 -5.713 -9.241 0.112 1.00 74.32 N ATOM 338 NH2 ARG A 24 -8.000 -9.419 0.018 1.00 4.43 N ATOM 0 H ARG A 24 -4.906 -12.386 -3.141 1.00 21.41 H new ATOM 0 HA ARG A 24 -7.232 -10.651 -3.470 1.00 40.31 H new ATOM 0 HB2 ARG A 24 -4.439 -10.566 -4.681 1.00 54.30 H new ATOM 0 HB3 ARG A 24 -5.654 -9.312 -4.834 1.00 54.30 H new ATOM 0 HG2 ARG A 24 -4.803 -10.181 -2.079 1.00 64.20 H new ATOM 0 HG3 ARG A 24 -3.737 -9.147 -3.011 1.00 64.20 H new ATOM 0 HD2 ARG A 24 -5.025 -7.574 -1.876 1.00 73.20 H new ATOM 0 HD3 ARG A 24 -5.876 -7.681 -3.404 1.00 73.20 H new ATOM 0 HE ARG A 24 -7.726 -8.518 -2.284 1.00 41.25 H new ATOM 0 HH11 ARG A 24 -4.827 -8.991 -0.327 1.00 74.32 H new ATOM 0 HH12 ARG A 24 -5.726 -9.604 1.065 1.00 74.32 H new ATOM 0 HH21 ARG A 24 -8.875 -9.306 -0.493 1.00 4.43 H new ATOM 0 HH22 ARG A 24 -8.009 -9.782 0.971 1.00 4.43 H new ATOM 352 N GLY A 25 -7.369 -10.842 -6.143 1.00 50.43 N ATOM 353 CA GLY A 25 -7.834 -11.280 -7.446 1.00 23.25 C ATOM 354 C GLY A 25 -7.041 -10.666 -8.582 1.00 14.42 C ATOM 355 O GLY A 25 -7.597 -9.963 -9.427 1.00 2.23 O ATOM 0 H GLY A 25 -7.492 -9.847 -5.957 1.00 50.43 H new ATOM 0 HA2 GLY A 25 -7.767 -12.366 -7.506 1.00 23.25 H new ATOM 0 HA3 GLY A 25 -8.886 -11.019 -7.559 1.00 23.25 H new ATOM 359 N TYR A 26 -5.739 -10.928 -8.602 1.00 3.40 N ATOM 360 CA TYR A 26 -4.867 -10.391 -9.641 1.00 53.03 C ATOM 361 C TYR A 26 -4.742 -11.369 -10.806 1.00 13.13 C ATOM 362 O TYR A 26 -4.557 -12.570 -10.607 1.00 0.10 O ATOM 363 CB TYR A 26 -3.484 -10.085 -9.066 1.00 5.41 C ATOM 364 CG TYR A 26 -3.513 -9.131 -7.894 1.00 4.34 C ATOM 365 CD1 TYR A 26 -4.214 -7.933 -7.964 1.00 22.33 C ATOM 366 CD2 TYR A 26 -2.839 -9.427 -6.715 1.00 64.41 C ATOM 367 CE1 TYR A 26 -4.242 -7.058 -6.894 1.00 60.53 C ATOM 368 CE2 TYR A 26 -2.863 -8.560 -5.641 1.00 2.43 C ATOM 369 CZ TYR A 26 -3.565 -7.376 -5.736 1.00 30.12 C ATOM 370 OH TYR A 26 -3.592 -6.508 -4.667 1.00 73.34 O ATOM 0 H TYR A 26 -5.264 -11.509 -7.911 1.00 3.40 H new ATOM 0 HA TYR A 26 -5.311 -9.467 -10.012 1.00 53.03 H new ATOM 0 HB2 TYR A 26 -3.016 -11.018 -8.753 1.00 5.41 H new ATOM 0 HB3 TYR A 26 -2.858 -9.662 -9.852 1.00 5.41 H new ATOM 0 HD1 TYR A 26 -4.746 -7.681 -8.870 1.00 22.33 H new ATOM 0 HD2 TYR A 26 -2.287 -10.352 -6.638 1.00 64.41 H new ATOM 0 HE1 TYR A 26 -4.791 -6.131 -6.965 1.00 60.53 H new ATOM 0 HE2 TYR A 26 -2.335 -8.807 -4.732 1.00 2.43 H new ATOM 0 HH TYR A 26 -4.362 -5.908 -4.752 1.00 73.34 H new ATOM 380 N THR A 27 -4.844 -10.845 -12.023 1.00 11.30 N ATOM 381 CA THR A 27 -4.742 -11.669 -13.220 1.00 40.35 C ATOM 382 C THR A 27 -3.431 -11.414 -13.954 1.00 64.20 C ATOM 383 O THR A 27 -2.764 -12.348 -14.396 1.00 63.00 O ATOM 384 CB THR A 27 -5.916 -11.408 -14.183 1.00 42.54 C ATOM 385 OG1 THR A 27 -6.109 -9.997 -14.348 1.00 61.53 O ATOM 386 CG2 THR A 27 -7.196 -12.042 -13.663 1.00 23.24 C ATOM 0 H THR A 27 -4.997 -9.853 -12.205 1.00 11.30 H new ATOM 0 HA THR A 27 -4.775 -12.708 -12.892 1.00 40.35 H new ATOM 0 HB THR A 27 -5.673 -11.857 -15.146 1.00 42.54 H new ATOM 0 HG1 THR A 27 -6.856 -9.839 -14.963 1.00 61.53 H new ATOM 0 HG21 THR A 27 -8.010 -11.844 -14.360 1.00 23.24 H new ATOM 0 HG22 THR A 27 -7.056 -13.119 -13.566 1.00 23.24 H new ATOM 0 HG23 THR A 27 -7.442 -11.619 -12.689 1.00 23.24 H new ATOM 394 N GLY A 28 -3.067 -10.142 -14.081 1.00 43.43 N ATOM 395 CA GLY A 28 -1.835 -9.786 -14.762 1.00 12.02 C ATOM 396 C GLY A 28 -0.837 -9.112 -13.841 1.00 63.14 C ATOM 397 O GLY A 28 -1.220 -8.385 -12.924 1.00 72.15 O ATOM 0 H GLY A 28 -3.603 -9.351 -13.724 1.00 43.43 H new ATOM 0 HA2 GLY A 28 -1.385 -10.684 -15.185 1.00 12.02 H new ATOM 0 HA3 GLY A 28 -2.063 -9.121 -15.595 1.00 12.02 H new ATOM 401 N SER A 29 0.447 -9.354 -14.085 1.00 32.25 N ATOM 402 CA SER A 29 1.503 -8.768 -13.266 1.00 61.40 C ATOM 403 C SER A 29 2.643 -8.253 -14.140 1.00 14.14 C ATOM 404 O SER A 29 3.108 -8.943 -15.047 1.00 2.14 O ATOM 405 CB SER A 29 2.035 -9.800 -12.270 1.00 24.12 C ATOM 406 OG SER A 29 2.796 -10.799 -12.927 1.00 30.11 O ATOM 0 H SER A 29 0.781 -9.951 -14.842 1.00 32.25 H new ATOM 0 HA SER A 29 1.080 -7.927 -12.716 1.00 61.40 H new ATOM 0 HB2 SER A 29 2.651 -9.303 -11.521 1.00 24.12 H new ATOM 0 HB3 SER A 29 1.202 -10.262 -11.741 1.00 24.12 H new ATOM 0 HG SER A 29 3.126 -11.445 -12.268 1.00 30.11 H new ATOM 412 N CYS A 30 3.089 -7.033 -13.859 1.00 12.01 N ATOM 413 CA CYS A 30 4.173 -6.421 -14.617 1.00 25.45 C ATOM 414 C CYS A 30 5.372 -6.134 -13.716 1.00 14.40 C ATOM 415 O CYS A 30 5.253 -5.429 -12.713 1.00 42.24 O ATOM 416 CB CYS A 30 3.696 -5.126 -15.277 1.00 32.50 C ATOM 417 SG CYS A 30 2.102 -5.279 -16.145 1.00 52.12 S ATOM 0 H CYS A 30 2.716 -6.449 -13.111 1.00 12.01 H new ATOM 0 HA CYS A 30 4.482 -7.123 -15.392 1.00 25.45 H new ATOM 0 HB2 CYS A 30 3.610 -4.352 -14.514 1.00 32.50 H new ATOM 0 HB3 CYS A 30 4.453 -4.792 -15.986 1.00 32.50 H new ATOM 422 N ARG A 31 6.525 -6.684 -14.082 1.00 12.32 N ATOM 423 CA ARG A 31 7.745 -6.487 -13.307 1.00 72.12 C ATOM 424 C ARG A 31 8.029 -5.002 -13.108 1.00 21.15 C ATOM 425 O ARG A 31 7.929 -4.209 -14.045 1.00 53.30 O ATOM 426 CB ARG A 31 8.931 -7.155 -14.005 1.00 34.51 C ATOM 427 CG ARG A 31 9.165 -8.591 -13.566 1.00 70.31 C ATOM 428 CD ARG A 31 10.626 -8.989 -13.716 1.00 55.53 C ATOM 429 NE ARG A 31 10.789 -10.433 -13.854 1.00 43.34 N ATOM 430 CZ ARG A 31 11.874 -11.005 -14.364 1.00 43.12 C ATOM 431 NH1 ARG A 31 12.886 -10.258 -14.783 1.00 5.03 N ATOM 432 NH2 ARG A 31 11.948 -12.326 -14.457 1.00 63.03 N ATOM 0 H ARG A 31 6.640 -7.269 -14.909 1.00 12.32 H new ATOM 0 HA ARG A 31 7.602 -6.946 -12.329 1.00 72.12 H new ATOM 0 HB2 ARG A 31 8.766 -7.135 -15.082 1.00 34.51 H new ATOM 0 HB3 ARG A 31 9.832 -6.573 -13.810 1.00 34.51 H new ATOM 0 HG2 ARG A 31 8.860 -8.709 -12.526 1.00 70.31 H new ATOM 0 HG3 ARG A 31 8.542 -9.260 -14.159 1.00 70.31 H new ATOM 0 HD2 ARG A 31 11.049 -8.492 -14.589 1.00 55.53 H new ATOM 0 HD3 ARG A 31 11.187 -8.642 -12.848 1.00 55.53 H new ATOM 0 HE ARG A 31 10.028 -11.036 -13.542 1.00 43.34 H new ATOM 0 HH11 ARG A 31 12.833 -9.242 -14.714 1.00 5.03 H new ATOM 0 HH12 ARG A 31 13.718 -10.700 -15.174 1.00 5.03 H new ATOM 0 HH21 ARG A 31 11.171 -12.904 -14.137 1.00 63.03 H new ATOM 0 HH22 ARG A 31 12.782 -12.764 -14.849 1.00 63.03 H new ATOM 446 N TYR A 32 8.382 -4.632 -11.882 1.00 53.52 N ATOM 447 CA TYR A 32 8.678 -3.240 -11.558 1.00 60.55 C ATOM 448 C TYR A 32 10.179 -3.026 -11.397 1.00 64.52 C ATOM 449 O TYR A 32 10.955 -3.982 -11.362 1.00 73.03 O ATOM 450 CB TYR A 32 7.952 -2.827 -10.278 1.00 73.00 C ATOM 451 CG TYR A 32 7.594 -1.360 -10.232 1.00 12.33 C ATOM 452 CD1 TYR A 32 6.540 -0.856 -10.986 1.00 64.50 C ATOM 453 CD2 TYR A 32 8.307 -0.475 -9.432 1.00 43.31 C ATOM 454 CE1 TYR A 32 6.210 0.484 -10.948 1.00 24.24 C ATOM 455 CE2 TYR A 32 7.982 0.868 -9.386 1.00 23.42 C ATOM 456 CZ TYR A 32 6.934 1.342 -10.146 1.00 71.20 C ATOM 457 OH TYR A 32 6.607 2.678 -10.104 1.00 10.14 O ATOM 0 H TYR A 32 8.470 -5.276 -11.096 1.00 53.52 H new ATOM 0 HA TYR A 32 8.327 -2.619 -12.382 1.00 60.55 H new ATOM 0 HB2 TYR A 32 7.041 -3.418 -10.180 1.00 73.00 H new ATOM 0 HB3 TYR A 32 8.581 -3.066 -9.420 1.00 73.00 H new ATOM 0 HD1 TYR A 32 5.969 -1.525 -11.613 1.00 64.50 H new ATOM 0 HD2 TYR A 32 9.129 -0.843 -8.836 1.00 43.31 H new ATOM 0 HE1 TYR A 32 5.390 0.858 -11.543 1.00 24.24 H new ATOM 0 HE2 TYR A 32 8.546 1.542 -8.758 1.00 23.42 H new ATOM 0 HH TYR A 32 7.213 3.144 -9.491 1.00 10.14 H new ATOM 467 N PHE A 33 10.583 -1.764 -11.300 1.00 4.35 N ATOM 468 CA PHE A 33 11.992 -1.422 -11.142 1.00 52.32 C ATOM 469 C PHE A 33 12.592 -2.130 -9.931 1.00 74.23 C ATOM 470 O PHE A 33 13.624 -2.794 -10.034 1.00 31.11 O ATOM 471 CB PHE A 33 12.158 0.092 -10.996 1.00 1.35 C ATOM 472 CG PHE A 33 13.499 0.595 -11.448 1.00 60.03 C ATOM 473 CD1 PHE A 33 13.738 0.860 -12.788 1.00 32.23 C ATOM 474 CD2 PHE A 33 14.520 0.802 -10.535 1.00 61.15 C ATOM 475 CE1 PHE A 33 14.970 1.323 -13.208 1.00 73.43 C ATOM 476 CE2 PHE A 33 15.755 1.266 -10.950 1.00 60.31 C ATOM 477 CZ PHE A 33 15.980 1.526 -12.289 1.00 32.55 C ATOM 0 H PHE A 33 9.955 -0.961 -11.328 1.00 4.35 H new ATOM 0 HA PHE A 33 12.523 -1.754 -12.034 1.00 52.32 H new ATOM 0 HB2 PHE A 33 11.379 0.592 -11.571 1.00 1.35 H new ATOM 0 HB3 PHE A 33 12.009 0.367 -9.952 1.00 1.35 H new ATOM 0 HD1 PHE A 33 12.952 0.703 -13.512 1.00 32.23 H new ATOM 0 HD2 PHE A 33 14.350 0.599 -9.488 1.00 61.15 H new ATOM 0 HE1 PHE A 33 15.143 1.526 -14.255 1.00 73.43 H new ATOM 0 HE2 PHE A 33 16.543 1.425 -10.229 1.00 60.31 H new ATOM 0 HZ PHE A 33 16.944 1.887 -12.615 1.00 32.55 H new ATOM 487 N LEU A 34 11.938 -1.984 -8.784 1.00 12.12 N ATOM 488 CA LEU A 34 12.406 -2.608 -7.552 1.00 33.42 C ATOM 489 C LEU A 34 11.566 -3.835 -7.210 1.00 61.50 C ATOM 490 O LEU A 34 12.101 -4.897 -6.889 1.00 14.42 O ATOM 491 CB LEU A 34 12.356 -1.605 -6.397 1.00 74.55 C ATOM 492 CG LEU A 34 13.595 -0.729 -6.216 1.00 64.34 C ATOM 493 CD1 LEU A 34 13.212 0.627 -5.646 1.00 0.40 C ATOM 494 CD2 LEU A 34 14.610 -1.420 -5.316 1.00 31.40 C ATOM 0 H LEU A 34 11.082 -1.439 -8.682 1.00 12.12 H new ATOM 0 HA LEU A 34 13.437 -2.926 -7.705 1.00 33.42 H new ATOM 0 HB2 LEU A 34 11.494 -0.954 -6.544 1.00 74.55 H new ATOM 0 HB3 LEU A 34 12.186 -2.155 -5.471 1.00 74.55 H new ATOM 0 HG LEU A 34 14.052 -0.573 -7.193 1.00 64.34 H new ATOM 0 HD11 LEU A 34 14.107 1.237 -5.524 1.00 0.40 H new ATOM 0 HD12 LEU A 34 12.523 1.126 -6.327 1.00 0.40 H new ATOM 0 HD13 LEU A 34 12.731 0.492 -4.677 1.00 0.40 H new ATOM 0 HD21 LEU A 34 15.486 -0.782 -5.198 1.00 31.40 H new ATOM 0 HD22 LEU A 34 14.163 -1.607 -4.340 1.00 31.40 H new ATOM 0 HD23 LEU A 34 14.909 -2.367 -5.765 1.00 31.40 H new ATOM 506 N GLY A 35 10.247 -3.684 -7.285 1.00 1.42 N ATOM 507 CA GLY A 35 9.355 -4.788 -6.984 1.00 54.31 C ATOM 508 C GLY A 35 8.549 -5.228 -8.190 1.00 0.11 C ATOM 509 O GLY A 35 9.089 -5.377 -9.286 1.00 72.14 O ATOM 0 H GLY A 35 9.780 -2.816 -7.549 1.00 1.42 H new ATOM 0 HA2 GLY A 35 9.938 -5.631 -6.613 1.00 54.31 H new ATOM 0 HA3 GLY A 35 8.675 -4.494 -6.184 1.00 54.31 H new ATOM 513 N THR A 36 7.252 -5.439 -7.988 1.00 41.24 N ATOM 514 CA THR A 36 6.371 -5.867 -9.066 1.00 53.02 C ATOM 515 C THR A 36 4.997 -5.215 -8.946 1.00 43.22 C ATOM 516 O THR A 36 4.597 -4.783 -7.865 1.00 53.21 O ATOM 517 CB THR A 36 6.200 -7.398 -9.078 1.00 5.21 C ATOM 518 OG1 THR A 36 7.457 -8.033 -8.821 1.00 3.43 O ATOM 519 CG2 THR A 36 5.652 -7.871 -10.416 1.00 32.40 C ATOM 0 H THR A 36 6.789 -5.320 -7.087 1.00 41.24 H new ATOM 0 HA THR A 36 6.839 -5.553 -9.999 1.00 53.02 H new ATOM 0 HB THR A 36 5.490 -7.668 -8.296 1.00 5.21 H new ATOM 0 HG1 THR A 36 7.696 -8.604 -9.580 1.00 3.43 H new ATOM 0 HG21 THR A 36 5.540 -8.955 -10.401 1.00 32.40 H new ATOM 0 HG22 THR A 36 4.682 -7.408 -10.596 1.00 32.40 H new ATOM 0 HG23 THR A 36 6.341 -7.589 -11.212 1.00 32.40 H new ATOM 527 N CYS A 37 4.280 -5.148 -10.063 1.00 22.15 N ATOM 528 CA CYS A 37 2.951 -4.549 -10.084 1.00 34.14 C ATOM 529 C CYS A 37 1.883 -5.605 -10.356 1.00 15.53 C ATOM 530 O CYS A 37 1.834 -6.190 -11.438 1.00 70.33 O ATOM 531 CB CYS A 37 2.880 -3.451 -11.145 1.00 43.13 C ATOM 532 SG CYS A 37 1.315 -2.518 -11.146 1.00 50.34 S ATOM 0 H CYS A 37 4.597 -5.501 -10.966 1.00 22.15 H new ATOM 0 HA CYS A 37 2.762 -4.110 -9.104 1.00 34.14 H new ATOM 0 HB2 CYS A 37 3.705 -2.756 -10.989 1.00 43.13 H new ATOM 0 HB3 CYS A 37 3.023 -3.900 -12.128 1.00 43.13 H new ATOM 537 N CYS A 38 1.028 -5.842 -9.367 1.00 24.23 N ATOM 538 CA CYS A 38 -0.040 -6.826 -9.497 1.00 25.52 C ATOM 539 C CYS A 38 -1.362 -6.152 -9.848 1.00 14.20 C ATOM 540 O CYS A 38 -1.840 -5.280 -9.121 1.00 40.11 O ATOM 541 CB CYS A 38 -0.190 -7.623 -8.199 1.00 62.41 C ATOM 542 SG CYS A 38 1.279 -8.605 -7.756 1.00 30.21 S ATOM 0 H CYS A 38 1.054 -5.365 -8.466 1.00 24.23 H new ATOM 0 HA CYS A 38 0.226 -7.507 -10.305 1.00 25.52 H new ATOM 0 HB2 CYS A 38 -0.412 -6.933 -7.385 1.00 62.41 H new ATOM 0 HB3 CYS A 38 -1.046 -8.291 -8.292 1.00 62.41 H new ATOM 547 N THR A 39 -1.950 -6.560 -10.968 1.00 62.11 N ATOM 548 CA THR A 39 -3.216 -5.995 -11.417 1.00 41.52 C ATOM 549 C THR A 39 -4.302 -7.063 -11.485 1.00 42.23 C ATOM 550 O THR A 39 -4.024 -8.260 -11.564 1.00 23.03 O ATOM 551 CB THR A 39 -3.077 -5.332 -12.800 1.00 2.42 C ATOM 552 OG1 THR A 39 -2.083 -6.014 -13.572 1.00 51.13 O ATOM 553 CG2 THR A 39 -2.699 -3.865 -12.661 1.00 44.23 C ATOM 0 H THR A 39 -1.569 -7.281 -11.581 1.00 62.11 H new ATOM 0 HA THR A 39 -3.500 -5.238 -10.686 1.00 41.52 H new ATOM 0 HB THR A 39 -4.039 -5.397 -13.308 1.00 2.42 H new ATOM 0 HG1 THR A 39 -2.161 -6.980 -13.426 1.00 51.13 H new ATOM 0 HG21 THR A 39 -2.606 -3.418 -13.651 1.00 44.23 H new ATOM 0 HG22 THR A 39 -3.472 -3.342 -12.097 1.00 44.23 H new ATOM 0 HG23 THR A 39 -1.748 -3.783 -12.135 1.00 44.23 H new ATOM 561 N PRO A 40 -5.568 -6.623 -11.456 1.00 54.23 N ATOM 562 CA PRO A 40 -5.910 -5.200 -11.364 1.00 32.50 C ATOM 563 C PRO A 40 -5.571 -4.611 -9.999 1.00 14.33 C ATOM 564 O PRO A 40 -5.152 -5.326 -9.091 1.00 20.44 O ATOM 565 CB PRO A 40 -7.424 -5.185 -11.592 1.00 55.54 C ATOM 566 CG PRO A 40 -7.885 -6.538 -11.173 1.00 10.11 C ATOM 567 CD PRO A 40 -6.764 -7.481 -11.512 1.00 51.14 C ATOM 0 HA PRO A 40 -5.351 -4.598 -12.080 1.00 32.50 H new ATOM 0 HB2 PRO A 40 -7.905 -4.403 -11.004 1.00 55.54 H new ATOM 0 HB3 PRO A 40 -7.665 -4.991 -12.637 1.00 55.54 H new ATOM 0 HG2 PRO A 40 -8.106 -6.562 -10.106 1.00 10.11 H new ATOM 0 HG3 PRO A 40 -8.801 -6.817 -11.694 1.00 10.11 H new ATOM 0 HD2 PRO A 40 -6.702 -8.304 -10.800 1.00 51.14 H new ATOM 0 HD3 PRO A 40 -6.896 -7.923 -12.500 1.00 51.14 H new ATOM 575 N ALA A 41 -5.757 -3.302 -9.862 1.00 73.55 N ATOM 576 CA ALA A 41 -5.473 -2.617 -8.607 1.00 55.23 C ATOM 577 C ALA A 41 -6.568 -2.880 -7.579 1.00 24.20 C ATOM 578 O ALA A 41 -7.681 -2.370 -7.698 1.00 73.52 O ATOM 579 CB ALA A 41 -5.319 -1.122 -8.846 1.00 24.15 C ATOM 0 H ALA A 41 -6.103 -2.695 -10.605 1.00 73.55 H new ATOM 0 HA ALA A 41 -4.537 -3.009 -8.210 1.00 55.23 H new ATOM 0 HB1 ALA A 41 -5.107 -0.622 -7.901 1.00 24.15 H new ATOM 0 HB2 ALA A 41 -4.498 -0.947 -9.541 1.00 24.15 H new ATOM 0 HB3 ALA A 41 -6.242 -0.724 -9.268 1.00 24.15 H new ATOM 585 N ASP A 42 -6.243 -3.680 -6.569 1.00 11.33 N ATOM 586 CA ASP A 42 -7.199 -4.011 -5.518 1.00 73.35 C ATOM 587 C ASP A 42 -6.627 -3.690 -4.141 1.00 44.33 C ATOM 588 O ASP A 42 -5.574 -4.204 -3.761 1.00 64.20 O ATOM 589 CB ASP A 42 -7.579 -5.491 -5.593 1.00 75.00 C ATOM 590 CG ASP A 42 -8.659 -5.862 -4.595 1.00 23.54 C ATOM 591 OD1 ASP A 42 -9.144 -4.959 -3.882 1.00 13.42 O ATOM 592 OD2 ASP A 42 -9.018 -7.056 -4.526 1.00 65.24 O ATOM 0 H ASP A 42 -5.326 -4.111 -6.456 1.00 11.33 H new ATOM 0 HA ASP A 42 -8.092 -3.405 -5.670 1.00 73.35 H new ATOM 0 HB2 ASP A 42 -7.924 -5.724 -6.600 1.00 75.00 H new ATOM 0 HB3 ASP A 42 -6.694 -6.100 -5.410 1.00 75.00 H new