USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 3 ASN : amide:sc= 0.889 K(o=0.89,f=-7.2!) USER MOD Single : A 5 GLN : amide:sc= -0.246 X(o=-0.25,f=-0.25) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 76:sc= 1.23 USER MOD Single : A 12 GLN : amide:sc= 0.0856 K(o=0.086,f=-1.1) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 15 HIS : no HD1:sc= -0.321 X(o=-0.32,f=-0.36) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 3 10.815 -3.116 0.367 1.00 0.00 N ATOM 24 CA ASN A 3 10.523 -4.228 -0.525 1.00 0.00 C ATOM 25 C ASN A 3 9.089 -4.144 -1.032 1.00 0.00 C ATOM 26 O ASN A 3 8.155 -3.983 -0.250 1.00 0.00 O ATOM 27 CB ASN A 3 10.776 -5.554 0.198 1.00 0.00 C ATOM 28 CG ASN A 3 10.557 -6.766 -0.687 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.428 -7.109 -1.024 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.640 -7.418 -1.076 1.00 0.00 N ATOM 0 HA ASN A 3 11.184 -4.174 -1.390 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.799 -5.566 0.574 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.117 -5.620 1.064 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.554 -8.237 -1.678 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.562 -7.102 -0.774 1.00 0.00 H new ATOM 37 N PHE A 4 8.934 -4.231 -2.346 1.00 0.00 N ATOM 38 CA PHE A 4 7.627 -4.141 -2.990 1.00 0.00 C ATOM 39 C PHE A 4 6.678 -5.255 -2.552 1.00 0.00 C ATOM 40 O PHE A 4 5.551 -4.988 -2.137 1.00 0.00 O ATOM 41 CB PHE A 4 7.799 -4.182 -4.512 1.00 0.00 C ATOM 42 CG PHE A 4 6.500 -4.220 -5.267 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.562 -3.216 -5.109 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.220 -5.263 -6.134 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.368 -3.253 -5.801 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.027 -5.304 -6.827 1.00 0.00 C ATOM 47 CZ PHE A 4 4.099 -4.297 -6.660 1.00 0.00 C ATOM 0 H PHE A 4 9.708 -4.366 -2.996 1.00 0.00 H new ATOM 0 HA PHE A 4 7.180 -3.195 -2.683 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.367 -3.307 -4.828 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.389 -5.059 -4.778 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.766 -2.395 -4.438 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.943 -6.053 -6.269 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.644 -2.463 -5.669 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.820 -6.124 -7.499 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.165 -4.327 -7.201 1.00 0.00 H new ATOM 57 N GLN A 5 7.130 -6.493 -2.666 1.00 0.00 N ATOM 58 CA GLN A 5 6.313 -7.647 -2.308 1.00 0.00 C ATOM 59 C GLN A 5 5.931 -7.623 -0.831 1.00 0.00 C ATOM 60 O GLN A 5 4.772 -7.846 -0.476 1.00 0.00 O ATOM 61 CB GLN A 5 7.055 -8.939 -2.646 1.00 0.00 C ATOM 62 CG GLN A 5 6.172 -10.170 -2.602 1.00 0.00 C ATOM 63 CD GLN A 5 5.004 -10.086 -3.565 1.00 0.00 C ATOM 64 OE1 GLN A 5 5.185 -9.930 -4.774 1.00 0.00 O ATOM 65 NE2 GLN A 5 3.799 -10.186 -3.032 1.00 0.00 N ATOM 0 H GLN A 5 8.063 -6.728 -3.005 1.00 0.00 H new ATOM 0 HA GLN A 5 5.392 -7.602 -2.889 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.491 -8.849 -3.641 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.881 -9.068 -1.947 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.770 -11.050 -2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.793 -10.305 -1.589 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.696 -10.315 -2.025 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.972 -10.135 -3.627 1.00 0.00 H new ATOM 74 N SER A 6 6.906 -7.342 0.021 1.00 0.00 N ATOM 75 CA SER A 6 6.671 -7.282 1.457 1.00 0.00 C ATOM 76 C SER A 6 5.692 -6.158 1.789 1.00 0.00 C ATOM 77 O SER A 6 4.782 -6.329 2.607 1.00 0.00 O ATOM 78 CB SER A 6 7.991 -7.076 2.203 1.00 0.00 C ATOM 79 OG SER A 6 7.803 -7.138 3.607 1.00 0.00 O ATOM 0 H SER A 6 7.869 -7.152 -0.257 1.00 0.00 H new ATOM 0 HA SER A 6 6.234 -8.228 1.778 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.708 -7.837 1.896 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.417 -6.110 1.933 1.00 0.00 H new ATOM 0 HG SER A 6 8.663 -7.005 4.058 1.00 0.00 H new ATOM 85 N CYS A 7 5.879 -5.014 1.142 1.00 0.00 N ATOM 86 CA CYS A 7 5.017 -3.862 1.353 1.00 0.00 C ATOM 87 C CYS A 7 3.597 -4.182 0.900 1.00 0.00 C ATOM 88 O CYS A 7 2.629 -3.884 1.601 1.00 0.00 O ATOM 89 CB CYS A 7 5.560 -2.650 0.589 1.00 0.00 C ATOM 90 SG CYS A 7 4.703 -1.083 0.946 1.00 0.00 S ATOM 0 H CYS A 7 6.625 -4.861 0.463 1.00 0.00 H new ATOM 0 HA CYS A 7 4.999 -3.623 2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.618 -2.532 0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.492 -2.851 -0.480 1.00 0.00 H new ATOM 95 N TRP A 8 3.486 -4.812 -0.267 1.00 0.00 N ATOM 96 CA TRP A 8 2.198 -5.196 -0.822 1.00 0.00 C ATOM 97 C TRP A 8 1.441 -6.084 0.158 1.00 0.00 C ATOM 98 O TRP A 8 0.273 -5.837 0.455 1.00 0.00 O ATOM 99 CB TRP A 8 2.410 -5.934 -2.147 1.00 0.00 C ATOM 100 CG TRP A 8 1.137 -6.258 -2.865 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.388 -7.393 -2.744 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.476 -5.444 -3.838 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.709 -7.322 -3.562 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.677 -6.136 -4.248 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.745 -4.192 -4.394 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.561 -5.617 -5.190 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.131 -3.679 -5.330 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.272 -4.389 -5.719 1.00 0.00 C ATOM 0 H TRP A 8 4.284 -5.068 -0.849 1.00 0.00 H new ATOM 0 HA TRP A 8 1.606 -4.298 -1.001 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.038 -5.324 -2.796 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.954 -6.859 -1.955 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.625 -8.225 -2.098 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.432 -8.036 -3.647 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.622 -3.635 -4.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.442 -6.164 -5.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.068 -2.713 -5.769 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.938 -3.959 -6.452 1.00 0.00 H new ATOM 119 N ALA A 9 2.121 -7.109 0.662 1.00 0.00 N ATOM 120 CA ALA A 9 1.524 -8.038 1.613 1.00 0.00 C ATOM 121 C ALA A 9 1.061 -7.319 2.875 1.00 0.00 C ATOM 122 O ALA A 9 -0.046 -7.550 3.359 1.00 0.00 O ATOM 123 CB ALA A 9 2.515 -9.137 1.966 1.00 0.00 C ATOM 0 H ALA A 9 3.091 -7.317 0.425 1.00 0.00 H new ATOM 0 HA ALA A 9 0.648 -8.485 1.142 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.058 -9.825 2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.793 -9.680 1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.406 -8.694 2.411 1.00 0.00 H new ATOM 129 N THR A 10 1.911 -6.446 3.397 1.00 0.00 N ATOM 130 CA THR A 10 1.597 -5.692 4.600 1.00 0.00 C ATOM 131 C THR A 10 0.375 -4.791 4.388 1.00 0.00 C ATOM 132 O THR A 10 -0.557 -4.781 5.197 1.00 0.00 O ATOM 133 CB THR A 10 2.811 -4.840 5.020 1.00 0.00 C ATOM 134 OG1 THR A 10 3.969 -5.680 5.161 1.00 0.00 O ATOM 135 CG2 THR A 10 2.548 -4.109 6.329 1.00 0.00 C ATOM 0 H THR A 10 2.829 -6.242 3.002 1.00 0.00 H new ATOM 0 HA THR A 10 1.361 -6.403 5.392 1.00 0.00 H new ATOM 0 HB THR A 10 2.986 -4.096 4.243 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.314 -5.913 4.274 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.423 -3.517 6.597 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.687 -3.451 6.212 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.345 -4.835 7.117 1.00 0.00 H new ATOM 143 N CYS A 11 0.386 -4.042 3.294 1.00 0.00 N ATOM 144 CA CYS A 11 -0.706 -3.136 2.963 1.00 0.00 C ATOM 145 C CYS A 11 -2.003 -3.891 2.675 1.00 0.00 C ATOM 146 O CYS A 11 -3.075 -3.480 3.124 1.00 0.00 O ATOM 147 CB CYS A 11 -0.321 -2.280 1.759 1.00 0.00 C ATOM 148 SG CYS A 11 1.146 -1.234 2.026 1.00 0.00 S ATOM 0 H CYS A 11 1.147 -4.044 2.615 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.882 -2.496 3.828 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.137 -2.934 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.165 -1.643 1.496 1.00 0.00 H new ATOM 153 N GLN A 12 -1.906 -4.980 1.919 1.00 0.00 N ATOM 154 CA GLN A 12 -3.072 -5.777 1.559 1.00 0.00 C ATOM 155 C GLN A 12 -3.677 -6.464 2.779 1.00 0.00 C ATOM 156 O GLN A 12 -4.895 -6.567 2.899 1.00 0.00 O ATOM 157 CB GLN A 12 -2.697 -6.822 0.506 1.00 0.00 C ATOM 158 CG GLN A 12 -3.878 -7.643 0.013 1.00 0.00 C ATOM 159 CD GLN A 12 -3.485 -8.661 -1.038 1.00 0.00 C ATOM 160 OE1 GLN A 12 -3.035 -8.308 -2.126 1.00 0.00 O ATOM 161 NE2 GLN A 12 -3.647 -9.934 -0.717 1.00 0.00 N ATOM 0 H GLN A 12 -1.026 -5.332 1.542 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.820 -5.101 1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.235 -6.319 -0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.948 -7.494 0.924 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.335 -8.158 0.858 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.633 -6.974 -0.400 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.024 -10.186 0.197 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.395 -10.664 -1.383 1.00 0.00 H new ATOM 170 N ALA A 13 -2.822 -6.945 3.670 1.00 0.00 N ATOM 171 CA ALA A 13 -3.278 -7.635 4.870 1.00 0.00 C ATOM 172 C ALA A 13 -4.126 -6.728 5.756 1.00 0.00 C ATOM 173 O ALA A 13 -5.189 -7.127 6.227 1.00 0.00 O ATOM 174 CB ALA A 13 -2.091 -8.172 5.654 1.00 0.00 C ATOM 0 H ALA A 13 -1.808 -6.871 3.585 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.905 -8.468 4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.447 -8.685 6.548 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.531 -8.871 5.033 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.443 -7.345 5.944 1.00 0.00 H new ATOM 180 N GLN A 14 -3.647 -5.516 5.992 1.00 0.00 N ATOM 181 CA GLN A 14 -4.361 -4.569 6.840 1.00 0.00 C ATOM 182 C GLN A 14 -5.553 -3.932 6.126 1.00 0.00 C ATOM 183 O GLN A 14 -6.673 -3.954 6.637 1.00 0.00 O ATOM 184 CB GLN A 14 -3.409 -3.482 7.334 1.00 0.00 C ATOM 185 CG GLN A 14 -2.381 -3.983 8.334 1.00 0.00 C ATOM 186 CD GLN A 14 -1.423 -2.895 8.771 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.840 -1.827 9.219 1.00 0.00 O ATOM 188 NE2 GLN A 14 -0.135 -3.160 8.658 1.00 0.00 N ATOM 0 H GLN A 14 -2.769 -5.164 5.610 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.751 -5.130 7.689 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.891 -3.049 6.479 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.991 -2.682 7.793 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.894 -4.384 9.208 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.817 -4.804 7.891 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.170 -4.058 8.282 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.556 -2.467 8.947 1.00 0.00 H new ATOM 197 N HIS A 15 -5.312 -3.352 4.957 1.00 0.00 N ATOM 198 CA HIS A 15 -6.371 -2.696 4.198 1.00 0.00 C ATOM 199 C HIS A 15 -7.321 -3.716 3.578 1.00 0.00 C ATOM 200 O HIS A 15 -6.893 -4.763 3.103 1.00 0.00 O ATOM 201 CB HIS A 15 -5.769 -1.774 3.135 1.00 0.00 C ATOM 202 CG HIS A 15 -4.945 -0.671 3.728 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.432 0.193 4.684 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.654 -0.306 3.520 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.486 1.036 5.040 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.397 0.758 4.352 1.00 0.00 N ATOM 0 H HIS A 15 -4.394 -3.322 4.514 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.958 -2.086 4.885 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.149 -2.362 2.458 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.572 -1.342 2.537 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.960 -0.765 2.831 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.586 1.823 5.773 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.508 1.252 4.425 1.00 0.00 H new ATOM 215 N SER A 16 -8.613 -3.417 3.614 1.00 0.00 N ATOM 216 CA SER A 16 -9.630 -4.319 3.085 1.00 0.00 C ATOM 217 C SER A 16 -9.833 -4.140 1.577 1.00 0.00 C ATOM 218 O SER A 16 -8.872 -4.072 0.809 1.00 0.00 O ATOM 219 CB SER A 16 -10.948 -4.090 3.827 1.00 0.00 C ATOM 220 OG SER A 16 -11.347 -2.732 3.740 1.00 0.00 O ATOM 0 H SER A 16 -8.984 -2.552 4.006 1.00 0.00 H new ATOM 0 HA SER A 16 -9.287 -5.342 3.243 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.724 -4.729 3.405 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.835 -4.374 4.873 1.00 0.00 H new ATOM 0 HG SER A 16 -12.193 -2.608 4.220 1.00 0.00 H new ATOM 226 N ILE A 17 -11.097 -4.062 1.163 1.00 0.00 N ATOM 227 CA ILE A 17 -11.453 -3.895 -0.245 1.00 0.00 C ATOM 228 C ILE A 17 -11.190 -2.471 -0.724 1.00 0.00 C ATOM 229 O ILE A 17 -11.451 -2.131 -1.879 1.00 0.00 O ATOM 230 CB ILE A 17 -12.934 -4.242 -0.499 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.854 -3.246 0.214 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.224 -5.657 -0.030 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.319 -3.412 -0.130 1.00 0.00 C ATOM 0 H ILE A 17 -11.899 -4.113 1.791 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.822 -4.584 -0.806 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.127 -4.177 -1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.729 -3.357 1.291 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.543 -2.233 -0.040 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.272 -5.893 -0.213 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.593 -6.358 -0.576 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.015 -5.737 1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.906 -2.672 0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.459 -3.271 -1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.647 -4.413 0.150 1.00 0.00 H new ATOM 245 N TYR A 18 -10.664 -1.650 0.170 1.00 0.00 N ATOM 246 CA TYR A 18 -10.355 -0.266 -0.147 1.00 0.00 C ATOM 247 C TYR A 18 -8.885 -0.147 -0.516 1.00 0.00 C ATOM 248 O TYR A 18 -8.412 0.917 -0.921 1.00 0.00 O ATOM 249 CB TYR A 18 -10.676 0.650 1.039 1.00 0.00 C ATOM 250 CG TYR A 18 -12.157 0.829 1.319 1.00 0.00 C ATOM 251 CD1 TYR A 18 -12.993 -0.260 1.545 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.717 2.100 1.360 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.340 -0.083 1.802 1.00 0.00 C ATOM 254 CE2 TYR A 18 -14.061 2.283 1.617 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.868 1.189 1.836 1.00 0.00 C ATOM 256 OH TYR A 18 -16.209 1.367 2.091 1.00 0.00 O ATOM 0 H TYR A 18 -10.441 -1.921 1.128 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.969 0.046 -0.992 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.197 0.247 1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.234 1.629 0.855 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.583 -1.259 1.519 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -12.089 2.961 1.187 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -14.976 -0.939 1.975 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.477 3.279 1.646 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.420 2.324 2.081 1.00 0.00 H new ATOM 266 N PHE A 19 -8.178 -1.265 -0.393 1.00 0.00 N ATOM 267 CA PHE A 19 -6.767 -1.332 -0.733 1.00 0.00 C ATOM 268 C PHE A 19 -6.600 -1.192 -2.237 1.00 0.00 C ATOM 269 O PHE A 19 -7.211 -1.933 -3.009 1.00 0.00 O ATOM 270 CB PHE A 19 -6.179 -2.669 -0.261 1.00 0.00 C ATOM 271 CG PHE A 19 -4.789 -2.954 -0.756 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.707 -2.216 -0.310 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.571 -3.977 -1.661 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.429 -2.495 -0.764 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.298 -4.260 -2.118 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.226 -3.519 -1.668 1.00 0.00 C ATOM 0 H PHE A 19 -8.568 -2.145 -0.056 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.237 -0.520 -0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.172 -2.682 0.829 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.838 -3.475 -0.585 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.861 -1.415 0.398 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.407 -4.562 -2.015 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.591 -1.912 -0.411 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.143 -5.060 -2.826 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.230 -3.739 -2.022 1.00 0.00 H new ATOM 286 N ARG A 20 -5.773 -0.252 -2.653 1.00 0.00 N ATOM 287 CA ARG A 20 -5.536 -0.042 -4.067 1.00 0.00 C ATOM 288 C ARG A 20 -4.253 -0.750 -4.466 1.00 0.00 C ATOM 289 O ARG A 20 -4.284 -1.831 -5.054 1.00 0.00 O ATOM 290 CB ARG A 20 -5.446 1.456 -4.379 1.00 0.00 C ATOM 291 CG ARG A 20 -5.249 1.761 -5.856 1.00 0.00 C ATOM 292 CD ARG A 20 -6.370 1.187 -6.705 1.00 0.00 C ATOM 293 NE ARG A 20 -7.634 1.898 -6.518 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.771 1.557 -7.123 1.00 0.00 C ATOM 295 NH1 ARG A 20 -8.812 0.478 -7.898 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.866 2.290 -6.953 1.00 0.00 N ATOM 0 H ARG A 20 -5.257 0.375 -2.036 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.367 -0.453 -4.639 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.357 1.946 -4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.619 1.887 -3.814 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.199 2.840 -6.001 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.295 1.351 -6.188 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.084 1.231 -7.756 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.508 0.135 -6.456 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.646 2.701 -5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.974 -0.088 -8.029 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.682 0.216 -8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.838 3.118 -6.357 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.734 2.025 -7.418 1.00 0.00 H new ATOM 310 N ARG A 21 -3.129 -0.155 -4.115 1.00 0.00 N ATOM 311 CA ARG A 21 -1.842 -0.749 -4.405 1.00 0.00 C ATOM 312 C ARG A 21 -0.867 -0.466 -3.275 1.00 0.00 C ATOM 313 O ARG A 21 -1.178 0.278 -2.344 1.00 0.00 O ATOM 314 CB ARG A 21 -1.283 -0.258 -5.745 1.00 0.00 C ATOM 315 CG ARG A 21 -0.939 1.221 -5.786 1.00 0.00 C ATOM 316 CD ARG A 21 -0.274 1.577 -7.104 1.00 0.00 C ATOM 317 NE ARG A 21 0.022 3.002 -7.219 1.00 0.00 N ATOM 318 CZ ARG A 21 0.615 3.555 -8.276 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.023 2.798 -9.287 1.00 0.00 N ATOM 320 NH2 ARG A 21 0.810 4.866 -8.313 1.00 0.00 N ATOM 0 H ARG A 21 -3.083 0.740 -3.628 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.980 -1.827 -4.487 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.387 -0.832 -5.982 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.013 -0.469 -6.527 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.844 1.814 -5.657 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.275 1.469 -4.958 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.651 1.009 -7.205 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.923 1.277 -7.927 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.241 3.610 -6.444 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.883 1.788 -9.257 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.477 3.226 -10.094 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.506 5.449 -7.533 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.264 5.291 -9.121 1.00 0.00 H new ATOM 334 N ALA A 22 0.304 -1.053 -3.373 1.00 0.00 N ATOM 335 CA ALA A 22 1.353 -0.875 -2.391 1.00 0.00 C ATOM 336 C ALA A 22 2.673 -0.802 -3.119 1.00 0.00 C ATOM 337 O ALA A 22 2.839 -1.448 -4.151 1.00 0.00 O ATOM 338 CB ALA A 22 1.351 -2.012 -1.387 1.00 0.00 C ATOM 0 H ALA A 22 0.559 -1.673 -4.142 1.00 0.00 H new ATOM 0 HA ALA A 22 1.187 0.047 -1.833 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.148 -1.856 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.390 -2.042 -0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.514 -2.956 -1.906 1.00 0.00 H new ATOM 344 N PHE A 23 3.593 -0.008 -2.616 1.00 0.00 N ATOM 345 CA PHE A 23 4.886 0.145 -3.261 1.00 0.00 C ATOM 346 C PHE A 23 5.879 0.813 -2.329 1.00 0.00 C ATOM 347 O PHE A 23 5.542 1.179 -1.202 1.00 0.00 O ATOM 348 CB PHE A 23 4.739 0.979 -4.547 1.00 0.00 C ATOM 349 CG PHE A 23 4.079 2.324 -4.347 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.688 3.317 -3.590 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.845 2.591 -4.915 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.081 4.543 -3.404 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.233 3.817 -4.733 1.00 0.00 C ATOM 354 CZ PHE A 23 2.851 4.793 -3.977 1.00 0.00 C ATOM 0 H PHE A 23 3.474 0.542 -1.765 1.00 0.00 H new ATOM 0 HA PHE A 23 5.260 -0.847 -3.514 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.727 1.134 -4.980 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.159 0.408 -5.272 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.651 3.127 -3.140 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.355 1.833 -5.507 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.567 5.304 -2.812 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.271 4.012 -5.183 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.372 5.751 -3.834 1.00 0.00 H new ATOM 364 N CYS A 24 7.089 1.011 -2.815 1.00 0.00 N ATOM 365 CA CYS A 24 8.101 1.679 -2.033 1.00 0.00 C ATOM 366 C CYS A 24 8.177 3.134 -2.451 1.00 0.00 C ATOM 367 O CYS A 24 8.580 3.460 -3.570 1.00 0.00 O ATOM 368 CB CYS A 24 9.468 1.016 -2.194 1.00 0.00 C ATOM 369 SG CYS A 24 10.854 2.038 -1.590 1.00 0.00 S ATOM 0 H CYS A 24 7.391 0.719 -3.744 1.00 0.00 H new ATOM 0 HA CYS A 24 7.824 1.607 -0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.467 0.067 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.629 0.787 -3.247 1.00 0.00 H new ATOM 0 HG CYS A 24 11.972 1.399 -1.764 1.00 0.00 H new ATOM 374 N ASP A 25 7.806 3.999 -1.538 1.00 0.00 N ATOM 375 CA ASP A 25 7.838 5.428 -1.772 1.00 0.00 C ATOM 376 C ASP A 25 9.124 5.956 -1.178 1.00 0.00 C ATOM 377 O ASP A 25 9.333 5.850 0.031 1.00 0.00 O ATOM 378 CB ASP A 25 6.619 6.089 -1.129 1.00 0.00 C ATOM 379 CG ASP A 25 6.624 7.595 -1.256 1.00 0.00 C ATOM 380 OD1 ASP A 25 6.604 8.100 -2.395 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.628 8.280 -0.217 1.00 0.00 O ATOM 0 H ASP A 25 7.473 3.735 -0.611 1.00 0.00 H new ATOM 0 HA ASP A 25 7.804 5.652 -2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.714 5.695 -1.591 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.582 5.820 -0.073 1.00 0.00 H new ATOM 386 N ARG A 26 10.001 6.461 -2.044 1.00 0.00 N ATOM 387 CA ARG A 26 11.310 6.947 -1.636 1.00 0.00 C ATOM 388 C ARG A 26 12.141 5.776 -1.105 1.00 0.00 C ATOM 389 O ARG A 26 12.864 5.126 -1.862 1.00 0.00 O ATOM 390 CB ARG A 26 11.175 8.061 -0.600 1.00 0.00 C ATOM 391 CG ARG A 26 10.650 9.354 -1.193 1.00 0.00 C ATOM 392 CD ARG A 26 10.146 10.306 -0.121 1.00 0.00 C ATOM 393 NE ARG A 26 8.811 9.944 0.355 1.00 0.00 N ATOM 394 CZ ARG A 26 8.132 10.628 1.272 1.00 0.00 C ATOM 395 NH1 ARG A 26 8.672 11.686 1.864 1.00 0.00 N ATOM 396 NH2 ARG A 26 6.906 10.249 1.594 1.00 0.00 N ATOM 0 H ARG A 26 9.821 6.543 -3.045 1.00 0.00 H new ATOM 0 HA ARG A 26 11.825 7.374 -2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.505 7.733 0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.147 8.245 -0.142 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.441 9.838 -1.766 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.842 9.132 -1.890 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.841 10.307 0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.125 11.321 -0.519 1.00 0.00 H new ATOM 0 HE ARG A 26 8.372 9.113 -0.042 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.616 11.982 1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.143 12.203 2.566 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.487 9.437 1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.379 10.769 2.296 1.00 0.00 H new ATOM 410 N SER A 27 11.990 5.481 0.174 1.00 0.00 N ATOM 411 CA SER A 27 12.676 4.363 0.804 1.00 0.00 C ATOM 412 C SER A 27 11.829 3.843 1.958 1.00 0.00 C ATOM 413 O SER A 27 12.339 3.334 2.956 1.00 0.00 O ATOM 414 CB SER A 27 14.064 4.795 1.289 1.00 0.00 C ATOM 415 OG SER A 27 14.000 6.031 1.984 1.00 0.00 O ATOM 0 H SER A 27 11.389 6.009 0.807 1.00 0.00 H new ATOM 0 HA SER A 27 12.814 3.561 0.079 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.479 4.028 1.942 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.738 4.887 0.437 1.00 0.00 H new ATOM 0 HG SER A 27 14.898 6.284 2.285 1.00 0.00 H new ATOM 421 N GLN A 28 10.518 3.991 1.809 1.00 0.00 N ATOM 422 CA GLN A 28 9.566 3.565 2.824 1.00 0.00 C ATOM 423 C GLN A 28 8.377 2.864 2.182 1.00 0.00 C ATOM 424 O GLN A 28 7.964 3.212 1.076 1.00 0.00 O ATOM 425 CB GLN A 28 9.061 4.777 3.612 1.00 0.00 C ATOM 426 CG GLN A 28 10.157 5.606 4.262 1.00 0.00 C ATOM 427 CD GLN A 28 9.625 6.898 4.845 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.788 6.889 5.747 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.089 8.020 4.324 1.00 0.00 N ATOM 0 H GLN A 28 10.087 4.408 0.984 1.00 0.00 H new ATOM 0 HA GLN A 28 10.073 2.872 3.495 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.487 5.417 2.942 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.376 4.432 4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.633 5.022 5.050 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.926 5.832 3.523 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.783 7.987 3.577 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.753 8.919 4.669 1.00 0.00 H new ATOM 438 N CYS A 29 7.818 1.897 2.890 1.00 0.00 N ATOM 439 CA CYS A 29 6.653 1.168 2.405 1.00 0.00 C ATOM 440 C CYS A 29 5.437 2.087 2.443 1.00 0.00 C ATOM 441 O CYS A 29 5.095 2.630 3.498 1.00 0.00 O ATOM 442 CB CYS A 29 6.414 -0.080 3.263 1.00 0.00 C ATOM 443 SG CYS A 29 4.820 -0.917 2.965 1.00 0.00 S ATOM 0 H CYS A 29 8.152 1.596 3.806 1.00 0.00 H new ATOM 0 HA CYS A 29 6.825 0.845 1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.221 -0.790 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.469 0.202 4.314 1.00 0.00 H new ATOM 448 N LYS A 30 4.797 2.278 1.300 1.00 0.00 N ATOM 449 CA LYS A 30 3.638 3.149 1.220 1.00 0.00 C ATOM 450 C LYS A 30 2.399 2.368 0.807 1.00 0.00 C ATOM 451 O LYS A 30 2.391 1.686 -0.221 1.00 0.00 O ATOM 452 CB LYS A 30 3.901 4.281 0.224 1.00 0.00 C ATOM 453 CG LYS A 30 2.876 5.405 0.280 1.00 0.00 C ATOM 454 CD LYS A 30 2.958 6.176 1.590 1.00 0.00 C ATOM 455 CE LYS A 30 4.298 6.882 1.745 1.00 0.00 C ATOM 456 NZ LYS A 30 4.387 7.633 3.025 1.00 0.00 N ATOM 0 H LYS A 30 5.061 1.842 0.417 1.00 0.00 H new ATOM 0 HA LYS A 30 3.460 3.574 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.891 4.696 0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.917 3.868 -0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.038 6.087 -0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.875 4.991 0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.153 6.910 1.631 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.809 5.492 2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.102 6.148 1.699 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.445 7.568 0.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.315 8.099 3.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.636 8.351 3.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.273 6.975 3.822 1.00 0.00 H new ATOM 470 N CYS A 31 1.355 2.483 1.609 1.00 0.00 N ATOM 471 CA CYS A 31 0.102 1.805 1.339 1.00 0.00 C ATOM 472 C CYS A 31 -0.897 2.762 0.709 1.00 0.00 C ATOM 473 O CYS A 31 -1.090 3.878 1.191 1.00 0.00 O ATOM 474 CB CYS A 31 -0.490 1.240 2.623 1.00 0.00 C ATOM 475 SG CYS A 31 0.572 0.042 3.490 1.00 0.00 S ATOM 0 H CYS A 31 1.352 3.045 2.460 1.00 0.00 H new ATOM 0 HA CYS A 31 0.307 0.988 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.710 2.066 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.440 0.759 2.388 1.00 0.00 H new ATOM 480 N VAL A 32 -1.544 2.320 -0.354 1.00 0.00 N ATOM 481 CA VAL A 32 -2.534 3.131 -1.032 1.00 0.00 C ATOM 482 C VAL A 32 -3.915 2.561 -0.769 1.00 0.00 C ATOM 483 O VAL A 32 -4.134 1.354 -0.905 1.00 0.00 O ATOM 484 CB VAL A 32 -2.272 3.196 -2.544 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.140 4.259 -3.193 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.799 3.457 -2.800 1.00 0.00 C ATOM 0 H VAL A 32 -1.399 1.399 -0.767 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.470 4.147 -0.642 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.535 2.238 -2.992 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.939 4.289 -4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.191 4.022 -3.027 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.914 5.231 -2.754 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.619 3.502 -3.874 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.513 4.405 -2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.206 2.652 -2.366 1.00 0.00 H new ATOM 496 N PHE A 33 -4.829 3.418 -0.360 1.00 0.00 N ATOM 497 CA PHE A 33 -6.179 2.997 -0.034 1.00 0.00 C ATOM 498 C PHE A 33 -7.122 4.183 -0.051 1.00 0.00 C ATOM 499 O PHE A 33 -6.717 5.317 0.218 1.00 0.00 O ATOM 500 CB PHE A 33 -6.191 2.342 1.352 1.00 0.00 C ATOM 501 CG PHE A 33 -5.723 3.261 2.450 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.369 3.460 2.675 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.636 3.938 3.243 1.00 0.00 C ATOM 504 CE1 PHE A 33 -3.937 4.312 3.673 1.00 0.00 C ATOM 505 CE2 PHE A 33 -6.210 4.792 4.241 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.859 4.979 4.457 1.00 0.00 C ATOM 0 H PHE A 33 -4.661 4.417 -0.245 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.514 2.276 -0.780 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.202 2.004 1.577 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.555 1.457 1.333 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.644 2.943 2.063 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.694 3.796 3.078 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.880 4.457 3.840 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.932 5.313 4.852 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.523 5.646 5.238 1.00 0.00 H new ATOM 516 N VAL A 34 -8.373 3.919 -0.363 1.00 0.00 N ATOM 517 CA VAL A 34 -9.376 4.965 -0.402 1.00 0.00 C ATOM 518 C VAL A 34 -10.201 4.978 0.870 1.00 0.00 C ATOM 519 O VAL A 34 -10.294 3.975 1.579 1.00 0.00 O ATOM 520 CB VAL A 34 -10.314 4.839 -1.610 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.584 5.232 -2.876 1.00 0.00 C ATOM 522 CG2 VAL A 34 -10.871 3.432 -1.715 1.00 0.00 C ATOM 0 H VAL A 34 -8.721 2.988 -0.594 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.829 5.903 -0.495 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.156 5.518 -1.473 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.258 5.139 -3.728 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.243 6.264 -2.794 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.725 4.576 -3.019 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.533 3.366 -2.578 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.051 2.724 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.430 3.193 -0.810 1.00 0.00 H new