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 Set 1.1: A 3 ASN : amide:sc= 0.117 K(o=-1.5,f=-11!) USER MOD Set 1.2: A 5 GLN : amide:sc= -1.57 X(o=-1.5,f=-1.1) USER MOD Single : A 6 SER OG : rot 180:sc=-0.00969 USER MOD Single : A 10 THR OG1 : rot 87:sc= 1.26 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.53) 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 10.878 -3.640 0.762 1.00 0.00 N ATOM 24 CA ASN A 3 10.558 -4.739 -0.135 1.00 0.00 C ATOM 25 C ASN A 3 9.173 -4.560 -0.741 1.00 0.00 C ATOM 26 O ASN A 3 8.210 -4.277 -0.030 1.00 0.00 O ATOM 27 CB ASN A 3 10.652 -6.064 0.619 1.00 0.00 C ATOM 28 CG ASN A 3 10.488 -7.273 -0.278 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.429 -7.501 -0.854 1.00 0.00 O ATOM 30 ND2 ASN A 3 11.536 -8.064 -0.388 1.00 0.00 N ATOM 0 HA ASN A 3 11.279 -4.746 -0.953 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.617 -6.121 1.122 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.887 -6.088 1.395 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.484 -8.901 -0.969 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.399 -7.839 0.107 1.00 0.00 H new ATOM 37 N PHE A 4 9.084 -4.718 -2.056 1.00 0.00 N ATOM 38 CA PHE A 4 7.821 -4.563 -2.770 1.00 0.00 C ATOM 39 C PHE A 4 6.797 -5.605 -2.324 1.00 0.00 C ATOM 40 O PHE A 4 5.674 -5.258 -1.953 1.00 0.00 O ATOM 41 CB PHE A 4 8.049 -4.665 -4.279 1.00 0.00 C ATOM 42 CG PHE A 4 6.784 -4.577 -5.085 1.00 0.00 C ATOM 43 CD1 PHE A 4 5.886 -3.541 -4.884 1.00 0.00 C ATOM 44 CD2 PHE A 4 6.493 -5.534 -6.041 1.00 0.00 C ATOM 45 CE1 PHE A 4 4.722 -3.465 -5.622 1.00 0.00 C ATOM 46 CE2 PHE A 4 5.331 -5.462 -6.782 1.00 0.00 C ATOM 47 CZ PHE A 4 4.443 -4.426 -6.571 1.00 0.00 C ATOM 0 H PHE A 4 9.876 -4.955 -2.653 1.00 0.00 H new ATOM 0 HA PHE A 4 7.424 -3.576 -2.533 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.725 -3.869 -4.591 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.546 -5.610 -4.500 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.099 -2.785 -4.142 1.00 0.00 H new ATOM 0 HD2 PHE A 4 7.184 -6.347 -6.209 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.030 -2.653 -5.456 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.117 -6.215 -7.526 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.532 -4.368 -7.148 1.00 0.00 H new ATOM 57 N GLN A 5 7.192 -6.871 -2.354 1.00 0.00 N ATOM 58 CA GLN A 5 6.313 -7.964 -1.945 1.00 0.00 C ATOM 59 C GLN A 5 5.870 -7.773 -0.500 1.00 0.00 C ATOM 60 O GLN A 5 4.690 -7.923 -0.174 1.00 0.00 O ATOM 61 CB GLN A 5 7.010 -9.325 -2.090 1.00 0.00 C ATOM 62 CG GLN A 5 7.250 -9.768 -3.528 1.00 0.00 C ATOM 63 CD GLN A 5 8.315 -8.953 -4.235 1.00 0.00 C ATOM 64 OE1 GLN A 5 9.455 -8.869 -3.778 1.00 0.00 O ATOM 65 NE2 GLN A 5 7.951 -8.352 -5.355 1.00 0.00 N ATOM 0 H GLN A 5 8.119 -7.169 -2.658 1.00 0.00 H new ATOM 0 HA GLN A 5 5.441 -7.950 -2.599 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.968 -9.284 -1.572 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.408 -10.082 -1.587 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.542 -10.818 -3.534 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.316 -9.694 -4.085 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.995 -8.448 -5.698 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.626 -7.792 -5.876 1.00 0.00 H new ATOM 74 N SER A 6 6.828 -7.432 0.354 1.00 0.00 N ATOM 75 CA SER A 6 6.562 -7.205 1.766 1.00 0.00 C ATOM 76 C SER A 6 5.614 -6.020 1.957 1.00 0.00 C ATOM 77 O SER A 6 4.668 -6.089 2.743 1.00 0.00 O ATOM 78 CB SER A 6 7.876 -6.963 2.512 1.00 0.00 C ATOM 79 OG SER A 6 8.751 -8.076 2.387 1.00 0.00 O ATOM 0 H SER A 6 7.805 -7.306 0.088 1.00 0.00 H new ATOM 0 HA SER A 6 6.080 -8.093 2.175 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.361 -6.070 2.119 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.670 -6.776 3.566 1.00 0.00 H new ATOM 0 HG SER A 6 9.583 -7.894 2.871 1.00 0.00 H new ATOM 85 N CYS A 7 5.872 -4.936 1.233 1.00 0.00 N ATOM 86 CA CYS A 7 5.045 -3.740 1.319 1.00 0.00 C ATOM 87 C CYS A 7 3.616 -4.051 0.883 1.00 0.00 C ATOM 88 O CYS A 7 2.655 -3.673 1.555 1.00 0.00 O ATOM 89 CB CYS A 7 5.635 -2.620 0.457 1.00 0.00 C ATOM 90 SG CYS A 7 4.821 -1.003 0.661 1.00 0.00 S ATOM 0 H CYS A 7 6.650 -4.862 0.578 1.00 0.00 H new ATOM 0 HA CYS A 7 5.026 -3.405 2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.693 -2.513 0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.574 -2.914 -0.591 1.00 0.00 H new ATOM 95 N TRP A 8 3.484 -4.767 -0.231 1.00 0.00 N ATOM 96 CA TRP A 8 2.181 -5.153 -0.751 1.00 0.00 C ATOM 97 C TRP A 8 1.411 -5.943 0.302 1.00 0.00 C ATOM 98 O TRP A 8 0.235 -5.683 0.550 1.00 0.00 O ATOM 99 CB TRP A 8 2.361 -5.994 -2.017 1.00 0.00 C ATOM 100 CG TRP A 8 1.074 -6.326 -2.711 1.00 0.00 C ATOM 101 CD1 TRP A 8 0.289 -7.425 -2.511 1.00 0.00 C ATOM 102 CD2 TRP A 8 0.437 -5.560 -3.737 1.00 0.00 C ATOM 103 NE1 TRP A 8 -0.804 -7.380 -3.338 1.00 0.00 N ATOM 104 CE2 TRP A 8 -0.735 -6.246 -4.103 1.00 0.00 C ATOM 105 CE3 TRP A 8 0.743 -4.358 -4.378 1.00 0.00 C ATOM 106 CZ2 TRP A 8 -1.601 -5.768 -5.081 1.00 0.00 C ATOM 107 CZ3 TRP A 8 -0.118 -3.885 -5.350 1.00 0.00 C ATOM 108 CH2 TRP A 8 -1.278 -4.588 -5.693 1.00 0.00 C ATOM 0 H TRP A 8 4.271 -5.092 -0.792 1.00 0.00 H new ATOM 0 HA TRP A 8 1.613 -4.256 -0.998 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.008 -5.457 -2.710 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.872 -6.921 -1.757 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.498 -8.215 -1.805 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.547 -8.077 -3.377 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.636 -3.808 -4.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.497 -6.309 -5.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.108 -2.957 -5.853 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.931 -4.191 -6.456 1.00 0.00 H new ATOM 119 N ALA A 9 2.093 -6.899 0.924 1.00 0.00 N ATOM 120 CA ALA A 9 1.490 -7.727 1.959 1.00 0.00 C ATOM 121 C ALA A 9 1.062 -6.882 3.151 1.00 0.00 C ATOM 122 O ALA A 9 -0.026 -7.060 3.690 1.00 0.00 O ATOM 123 CB ALA A 9 2.461 -8.809 2.404 1.00 0.00 C ATOM 0 H ALA A 9 3.069 -7.119 0.727 1.00 0.00 H new ATOM 0 HA ALA A 9 0.603 -8.201 1.539 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.996 -9.420 3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.720 -9.438 1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.364 -8.346 2.801 1.00 0.00 H new ATOM 129 N THR A 10 1.928 -5.959 3.549 1.00 0.00 N ATOM 130 CA THR A 10 1.661 -5.073 4.671 1.00 0.00 C ATOM 131 C THR A 10 0.407 -4.231 4.423 1.00 0.00 C ATOM 132 O THR A 10 -0.473 -4.124 5.280 1.00 0.00 O ATOM 133 CB THR A 10 2.867 -4.143 4.910 1.00 0.00 C ATOM 134 OG1 THR A 10 4.057 -4.924 5.088 1.00 0.00 O ATOM 135 CG2 THR A 10 2.651 -3.255 6.126 1.00 0.00 C ATOM 0 H THR A 10 2.833 -5.805 3.103 1.00 0.00 H new ATOM 0 HA THR A 10 1.495 -5.690 5.554 1.00 0.00 H new ATOM 0 HB THR A 10 2.975 -3.501 4.036 1.00 0.00 H new ATOM 0 HG1 THR A 10 4.454 -5.119 4.214 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.520 -2.612 6.266 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.765 -2.639 5.974 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.513 -3.877 7.011 1.00 0.00 H new ATOM 143 N CYS A 11 0.340 -3.638 3.242 1.00 0.00 N ATOM 144 CA CYS A 11 -0.786 -2.801 2.858 1.00 0.00 C ATOM 145 C CYS A 11 -2.064 -3.611 2.675 1.00 0.00 C ATOM 146 O CYS A 11 -3.139 -3.175 3.087 1.00 0.00 O ATOM 147 CB CYS A 11 -0.443 -2.056 1.573 1.00 0.00 C ATOM 148 SG CYS A 11 0.987 -0.949 1.745 1.00 0.00 S ATOM 0 H CYS A 11 1.061 -3.722 2.525 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.971 -2.089 3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.240 -2.780 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.308 -1.474 1.256 1.00 0.00 H new ATOM 153 N GLN A 12 -1.948 -4.773 2.047 1.00 0.00 N ATOM 154 CA GLN A 12 -3.099 -5.631 1.791 1.00 0.00 C ATOM 155 C GLN A 12 -3.641 -6.248 3.079 1.00 0.00 C ATOM 156 O GLN A 12 -4.846 -6.472 3.210 1.00 0.00 O ATOM 157 CB GLN A 12 -2.726 -6.720 0.787 1.00 0.00 C ATOM 158 CG GLN A 12 -3.921 -7.475 0.237 1.00 0.00 C ATOM 159 CD GLN A 12 -3.581 -8.259 -1.010 1.00 0.00 C ATOM 160 OE1 GLN A 12 -2.750 -9.167 -0.984 1.00 0.00 O ATOM 161 NE2 GLN A 12 -4.224 -7.918 -2.113 1.00 0.00 N ATOM 0 H GLN A 12 -1.063 -5.146 1.703 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.892 -5.014 1.369 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.180 -6.267 -0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.049 -7.427 1.266 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.300 -8.156 0.999 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.722 -6.770 0.013 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.905 -7.159 -2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.039 -8.413 -2.985 1.00 0.00 H new ATOM 170 N ALA A 13 -2.756 -6.526 4.028 1.00 0.00 N ATOM 171 CA ALA A 13 -3.164 -7.114 5.298 1.00 0.00 C ATOM 172 C ALA A 13 -4.055 -6.152 6.075 1.00 0.00 C ATOM 173 O ALA A 13 -5.074 -6.551 6.641 1.00 0.00 O ATOM 174 CB ALA A 13 -1.949 -7.499 6.127 1.00 0.00 C ATOM 0 H ALA A 13 -1.754 -6.355 3.943 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.736 -8.017 5.085 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.276 -7.936 7.071 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.350 -8.226 5.579 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.349 -6.611 6.327 1.00 0.00 H new ATOM 180 N GLN A 14 -3.665 -4.885 6.101 1.00 0.00 N ATOM 181 CA GLN A 14 -4.427 -3.867 6.811 1.00 0.00 C ATOM 182 C GLN A 14 -5.621 -3.391 5.987 1.00 0.00 C ATOM 183 O GLN A 14 -6.762 -3.431 6.450 1.00 0.00 O ATOM 184 CB GLN A 14 -3.529 -2.680 7.159 1.00 0.00 C ATOM 185 CG GLN A 14 -2.368 -3.038 8.071 1.00 0.00 C ATOM 186 CD GLN A 14 -1.490 -1.844 8.387 1.00 0.00 C ATOM 187 OE1 GLN A 14 -1.943 -0.863 8.977 1.00 0.00 O ATOM 188 NE2 GLN A 14 -0.229 -1.918 7.996 1.00 0.00 N ATOM 0 H GLN A 14 -2.825 -4.537 5.638 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.805 -4.315 7.730 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.136 -2.251 6.237 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.131 -1.909 7.639 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.755 -3.456 9.000 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.765 -3.814 7.599 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.106 -2.750 7.510 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.409 -1.144 8.181 1.00 0.00 H new ATOM 197 N HIS A 15 -5.353 -2.941 4.768 1.00 0.00 N ATOM 198 CA HIS A 15 -6.403 -2.451 3.884 1.00 0.00 C ATOM 199 C HIS A 15 -7.061 -3.610 3.153 1.00 0.00 C ATOM 200 O HIS A 15 -6.396 -4.359 2.445 1.00 0.00 O ATOM 201 CB HIS A 15 -5.830 -1.441 2.884 1.00 0.00 C ATOM 202 CG HIS A 15 -5.127 -0.295 3.543 1.00 0.00 C ATOM 203 ND1 HIS A 15 -5.746 0.539 4.445 1.00 0.00 N ATOM 204 CD2 HIS A 15 -3.841 0.132 3.458 1.00 0.00 C ATOM 205 CE1 HIS A 15 -4.879 1.426 4.891 1.00 0.00 C ATOM 206 NE2 HIS A 15 -3.715 1.201 4.309 1.00 0.00 N ATOM 0 H HIS A 15 -4.415 -2.905 4.368 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.159 -1.948 4.487 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.134 -1.952 2.219 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.639 -1.055 2.263 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.064 -0.290 2.838 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.085 2.205 5.610 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.861 1.735 4.467 1.00 0.00 H new ATOM 215 N SER A 16 -8.362 -3.766 3.345 1.00 0.00 N ATOM 216 CA SER A 16 -9.103 -4.853 2.723 1.00 0.00 C ATOM 217 C SER A 16 -9.650 -4.472 1.340 1.00 0.00 C ATOM 218 O SER A 16 -8.895 -4.387 0.369 1.00 0.00 O ATOM 219 CB SER A 16 -10.227 -5.298 3.656 1.00 0.00 C ATOM 220 OG SER A 16 -9.728 -5.518 4.966 1.00 0.00 O ATOM 0 H SER A 16 -8.928 -3.151 3.929 1.00 0.00 H new ATOM 0 HA SER A 16 -8.415 -5.683 2.561 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.009 -4.539 3.681 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.683 -6.212 3.276 1.00 0.00 H new ATOM 0 HG SER A 16 -10.461 -5.801 5.552 1.00 0.00 H new ATOM 226 N ILE A 17 -10.964 -4.270 1.245 1.00 0.00 N ATOM 227 CA ILE A 17 -11.605 -3.936 -0.029 1.00 0.00 C ATOM 228 C ILE A 17 -11.313 -2.503 -0.475 1.00 0.00 C ATOM 229 O ILE A 17 -11.626 -2.122 -1.603 1.00 0.00 O ATOM 230 CB ILE A 17 -13.132 -4.164 0.019 1.00 0.00 C ATOM 231 CG1 ILE A 17 -13.815 -3.139 0.925 1.00 0.00 C ATOM 232 CG2 ILE A 17 -13.429 -5.571 0.506 1.00 0.00 C ATOM 233 CD1 ILE A 17 -15.324 -3.263 0.954 1.00 0.00 C ATOM 0 H ILE A 17 -11.607 -4.332 2.035 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.171 -4.614 -0.764 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.528 -4.040 -0.989 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.431 -3.250 1.939 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.548 -2.136 0.591 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.508 -5.725 0.537 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.979 -6.294 -0.174 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.014 -5.705 1.505 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -15.739 -2.504 1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -15.720 -3.122 -0.052 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.601 -4.253 1.317 1.00 0.00 H new ATOM 245 N TYR A 18 -10.706 -1.718 0.401 1.00 0.00 N ATOM 246 CA TYR A 18 -10.367 -0.338 0.071 1.00 0.00 C ATOM 247 C TYR A 18 -8.908 -0.250 -0.362 1.00 0.00 C ATOM 248 O TYR A 18 -8.389 0.833 -0.633 1.00 0.00 O ATOM 249 CB TYR A 18 -10.614 0.597 1.263 1.00 0.00 C ATOM 250 CG TYR A 18 -12.075 0.917 1.524 1.00 0.00 C ATOM 251 CD1 TYR A 18 -13.009 -0.085 1.761 1.00 0.00 C ATOM 252 CD2 TYR A 18 -12.515 2.235 1.542 1.00 0.00 C ATOM 253 CE1 TYR A 18 -14.336 0.220 2.002 1.00 0.00 C ATOM 254 CE2 TYR A 18 -13.838 2.547 1.784 1.00 0.00 C ATOM 255 CZ TYR A 18 -14.744 1.537 2.014 1.00 0.00 C ATOM 256 OH TYR A 18 -16.064 1.844 2.253 1.00 0.00 O ATOM 0 H TYR A 18 -10.438 -2.008 1.341 1.00 0.00 H new ATOM 0 HA TYR A 18 -11.010 -0.020 -0.749 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -10.190 0.142 2.158 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -10.076 1.530 1.094 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -12.693 -1.118 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -11.808 3.031 1.363 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -15.050 -0.570 2.180 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -14.160 3.578 1.793 1.00 0.00 H new ATOM 0 HH TYR A 18 -16.183 2.816 2.228 1.00 0.00 H new ATOM 266 N PHE A 19 -8.261 -1.406 -0.433 1.00 0.00 N ATOM 267 CA PHE A 19 -6.866 -1.496 -0.841 1.00 0.00 C ATOM 268 C PHE A 19 -6.735 -1.354 -2.352 1.00 0.00 C ATOM 269 O PHE A 19 -7.379 -2.079 -3.113 1.00 0.00 O ATOM 270 CB PHE A 19 -6.280 -2.838 -0.390 1.00 0.00 C ATOM 271 CG PHE A 19 -4.897 -3.124 -0.899 1.00 0.00 C ATOM 272 CD1 PHE A 19 -3.809 -2.386 -0.464 1.00 0.00 C ATOM 273 CD2 PHE A 19 -4.689 -4.142 -1.812 1.00 0.00 C ATOM 274 CE1 PHE A 19 -2.537 -2.661 -0.936 1.00 0.00 C ATOM 275 CE2 PHE A 19 -3.424 -4.420 -2.287 1.00 0.00 C ATOM 276 CZ PHE A 19 -2.346 -3.680 -1.848 1.00 0.00 C ATOM 0 H PHE A 19 -8.688 -2.305 -0.210 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.314 -0.683 -0.370 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.263 -2.863 0.700 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.945 -3.637 -0.717 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.954 -1.589 0.250 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.528 -4.727 -2.158 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.695 -2.079 -0.591 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.278 -5.216 -3.002 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.354 -3.897 -2.217 1.00 0.00 H new ATOM 286 N ARG A 20 -5.881 -0.439 -2.781 1.00 0.00 N ATOM 287 CA ARG A 20 -5.648 -0.228 -4.198 1.00 0.00 C ATOM 288 C ARG A 20 -4.374 -0.959 -4.606 1.00 0.00 C ATOM 289 O ARG A 20 -4.422 -2.066 -5.144 1.00 0.00 O ATOM 290 CB ARG A 20 -5.534 1.270 -4.500 1.00 0.00 C ATOM 291 CG ARG A 20 -5.372 1.588 -5.978 1.00 0.00 C ATOM 292 CD ARG A 20 -6.617 1.222 -6.768 1.00 0.00 C ATOM 293 NE ARG A 20 -7.758 2.061 -6.413 1.00 0.00 N ATOM 294 CZ ARG A 20 -8.976 1.915 -6.929 1.00 0.00 C ATOM 295 NH1 ARG A 20 -9.232 0.926 -7.776 1.00 0.00 N ATOM 296 NH2 ARG A 20 -9.945 2.754 -6.592 1.00 0.00 N ATOM 0 H ARG A 20 -5.338 0.169 -2.167 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.487 -0.623 -4.771 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.424 1.775 -4.125 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.682 1.677 -3.955 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.161 2.650 -6.101 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.515 1.045 -6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.412 1.321 -7.834 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.866 0.176 -6.588 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.613 2.803 -5.729 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.493 0.272 -8.035 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.168 0.820 -8.168 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.758 3.513 -5.936 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.878 2.641 -6.988 1.00 0.00 H new ATOM 310 N ARG A 21 -3.236 -0.350 -4.313 1.00 0.00 N ATOM 311 CA ARG A 21 -1.949 -0.952 -4.612 1.00 0.00 C ATOM 312 C ARG A 21 -0.958 -0.626 -3.504 1.00 0.00 C ATOM 313 O ARG A 21 -1.289 0.091 -2.559 1.00 0.00 O ATOM 314 CB ARG A 21 -1.403 -0.485 -5.967 1.00 0.00 C ATOM 315 CG ARG A 21 -1.141 1.008 -6.050 1.00 0.00 C ATOM 316 CD ARG A 21 -0.339 1.360 -7.290 1.00 0.00 C ATOM 317 NE ARG A 21 -0.010 2.782 -7.332 1.00 0.00 N ATOM 318 CZ ARG A 21 0.877 3.327 -8.161 1.00 0.00 C ATOM 319 NH1 ARG A 21 1.537 2.576 -9.033 1.00 0.00 N ATOM 320 NH2 ARG A 21 1.099 4.632 -8.115 1.00 0.00 N ATOM 0 H ARG A 21 -3.179 0.565 -3.866 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.089 -2.031 -4.670 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.475 -1.018 -6.176 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.112 -0.762 -6.747 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.089 1.545 -6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.602 1.335 -5.161 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.579 0.773 -7.309 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.908 1.091 -8.180 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.494 3.400 -6.681 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.367 1.571 -9.072 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.215 3.004 -9.664 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.592 5.212 -7.447 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.777 5.057 -8.747 1.00 0.00 H new ATOM 334 N ALA A 22 0.247 -1.144 -3.632 1.00 0.00 N ATOM 335 CA ALA A 22 1.297 -0.906 -2.661 1.00 0.00 C ATOM 336 C ALA A 22 2.622 -0.752 -3.378 1.00 0.00 C ATOM 337 O ALA A 22 2.834 -1.358 -4.429 1.00 0.00 O ATOM 338 CB ALA A 22 1.361 -2.035 -1.648 1.00 0.00 C ATOM 0 H ALA A 22 0.526 -1.741 -4.411 1.00 0.00 H new ATOM 0 HA ALA A 22 1.077 0.013 -2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.156 -1.835 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.408 -2.108 -1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.565 -2.974 -2.162 1.00 0.00 H new ATOM 344 N PHE A 23 3.499 0.061 -2.823 1.00 0.00 N ATOM 345 CA PHE A 23 4.805 0.299 -3.419 1.00 0.00 C ATOM 346 C PHE A 23 5.720 0.971 -2.415 1.00 0.00 C ATOM 347 O PHE A 23 5.266 1.468 -1.387 1.00 0.00 O ATOM 348 CB PHE A 23 4.680 1.164 -4.688 1.00 0.00 C ATOM 349 CG PHE A 23 4.096 2.540 -4.468 1.00 0.00 C ATOM 350 CD1 PHE A 23 4.823 3.535 -3.827 1.00 0.00 C ATOM 351 CD2 PHE A 23 2.817 2.838 -4.910 1.00 0.00 C ATOM 352 CE1 PHE A 23 4.288 4.792 -3.631 1.00 0.00 C ATOM 353 CE2 PHE A 23 2.276 4.096 -4.716 1.00 0.00 C ATOM 354 CZ PHE A 23 3.012 5.073 -4.076 1.00 0.00 C ATOM 0 H PHE A 23 3.332 0.572 -1.956 1.00 0.00 H new ATOM 0 HA PHE A 23 5.233 -0.662 -3.703 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.668 1.272 -5.134 1.00 0.00 H new ATOM 0 HB3 PHE A 23 4.060 0.634 -5.411 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.822 3.322 -3.477 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.236 2.079 -5.412 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.867 5.554 -3.130 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.278 4.314 -5.065 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.590 6.055 -3.924 1.00 0.00 H new ATOM 364 N CYS A 24 7.003 1.005 -2.714 1.00 0.00 N ATOM 365 CA CYS A 24 7.949 1.645 -1.827 1.00 0.00 C ATOM 366 C CYS A 24 8.231 3.056 -2.300 1.00 0.00 C ATOM 367 O CYS A 24 8.749 3.273 -3.398 1.00 0.00 O ATOM 368 CB CYS A 24 9.253 0.859 -1.744 1.00 0.00 C ATOM 369 SG CYS A 24 10.629 1.796 -1.002 1.00 0.00 S ATOM 0 H CYS A 24 7.410 0.600 -3.557 1.00 0.00 H new ATOM 0 HA CYS A 24 7.506 1.675 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.085 -0.046 -1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.540 0.542 -2.747 1.00 0.00 H new ATOM 0 HG CYS A 24 11.694 1.051 -0.970 1.00 0.00 H new ATOM 374 N ASP A 25 7.901 4.008 -1.458 1.00 0.00 N ATOM 375 CA ASP A 25 8.129 5.406 -1.752 1.00 0.00 C ATOM 376 C ASP A 25 9.392 5.836 -1.026 1.00 0.00 C ATOM 377 O ASP A 25 9.448 5.782 0.203 1.00 0.00 O ATOM 378 CB ASP A 25 6.910 6.232 -1.325 1.00 0.00 C ATOM 379 CG ASP A 25 7.041 7.717 -1.613 1.00 0.00 C ATOM 380 OD1 ASP A 25 8.098 8.153 -2.110 1.00 0.00 O ATOM 381 OD2 ASP A 25 6.077 8.462 -1.334 1.00 0.00 O ATOM 0 H ASP A 25 7.467 3.837 -0.551 1.00 0.00 H new ATOM 0 HA ASP A 25 8.264 5.567 -2.822 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.027 5.849 -1.837 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.745 6.092 -0.257 1.00 0.00 H new ATOM 386 N ARG A 26 10.408 6.220 -1.799 1.00 0.00 N ATOM 387 CA ARG A 26 11.700 6.622 -1.259 1.00 0.00 C ATOM 388 C ARG A 26 12.377 5.431 -0.575 1.00 0.00 C ATOM 389 O ARG A 26 13.138 4.695 -1.207 1.00 0.00 O ATOM 390 CB ARG A 26 11.542 7.805 -0.302 1.00 0.00 C ATOM 391 CG ARG A 26 11.229 9.111 -1.013 1.00 0.00 C ATOM 392 CD ARG A 26 10.491 10.083 -0.108 1.00 0.00 C ATOM 393 NE ARG A 26 9.054 9.812 -0.089 1.00 0.00 N ATOM 394 CZ ARG A 26 8.175 10.449 0.684 1.00 0.00 C ATOM 395 NH1 ARG A 26 8.578 11.367 1.555 1.00 0.00 N ATOM 396 NH2 ARG A 26 6.887 10.161 0.581 1.00 0.00 N ATOM 0 H ARG A 26 10.355 6.260 -2.817 1.00 0.00 H new ATOM 0 HA ARG A 26 12.340 6.949 -2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.745 7.585 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.460 7.923 0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.156 9.568 -1.358 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.625 8.908 -1.897 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.889 10.013 0.904 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.665 11.103 -0.449 1.00 0.00 H new ATOM 0 HE ARG A 26 8.700 9.085 -0.711 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.570 11.591 1.638 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.896 11.848 2.141 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.574 9.456 -0.086 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.208 10.644 1.169 1.00 0.00 H new ATOM 410 N SER A 27 12.069 5.228 0.693 1.00 0.00 N ATOM 411 CA SER A 27 12.608 4.115 1.459 1.00 0.00 C ATOM 412 C SER A 27 11.610 3.728 2.539 1.00 0.00 C ATOM 413 O SER A 27 11.973 3.266 3.622 1.00 0.00 O ATOM 414 CB SER A 27 13.961 4.492 2.071 1.00 0.00 C ATOM 415 OG SER A 27 13.903 5.763 2.696 1.00 0.00 O ATOM 0 H SER A 27 11.438 5.829 1.223 1.00 0.00 H new ATOM 0 HA SER A 27 12.770 3.261 0.801 1.00 0.00 H new ATOM 0 HB2 SER A 27 14.256 3.738 2.801 1.00 0.00 H new ATOM 0 HB3 SER A 27 14.725 4.500 1.294 1.00 0.00 H new ATOM 0 HG SER A 27 14.778 5.979 3.080 1.00 0.00 H new ATOM 421 N GLN A 28 10.339 3.933 2.224 1.00 0.00 N ATOM 422 CA GLN A 28 9.252 3.634 3.139 1.00 0.00 C ATOM 423 C GLN A 28 8.111 2.964 2.393 1.00 0.00 C ATOM 424 O GLN A 28 7.800 3.334 1.259 1.00 0.00 O ATOM 425 CB GLN A 28 8.738 4.924 3.786 1.00 0.00 C ATOM 426 CG GLN A 28 9.793 5.702 4.555 1.00 0.00 C ATOM 427 CD GLN A 28 9.328 7.098 4.918 1.00 0.00 C ATOM 428 OE1 GLN A 28 8.281 7.276 5.539 1.00 0.00 O ATOM 429 NE2 GLN A 28 10.102 8.098 4.534 1.00 0.00 N ATOM 0 H GLN A 28 10.035 4.311 1.327 1.00 0.00 H new ATOM 0 HA GLN A 28 9.626 2.963 3.912 1.00 0.00 H new ATOM 0 HB2 GLN A 28 8.324 5.567 3.009 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.921 4.676 4.463 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.050 5.159 5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.701 5.768 3.956 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.963 7.909 4.021 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.839 9.059 4.751 1.00 0.00 H new ATOM 438 N CYS A 29 7.482 1.993 3.031 1.00 0.00 N ATOM 439 CA CYS A 29 6.358 1.294 2.430 1.00 0.00 C ATOM 440 C CYS A 29 5.172 2.249 2.324 1.00 0.00 C ATOM 441 O CYS A 29 4.762 2.851 3.318 1.00 0.00 O ATOM 442 CB CYS A 29 5.988 0.065 3.267 1.00 0.00 C ATOM 443 SG CYS A 29 4.530 -0.853 2.666 1.00 0.00 S ATOM 0 H CYS A 29 7.730 1.670 3.966 1.00 0.00 H new ATOM 0 HA CYS A 29 6.633 0.953 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.842 -0.612 3.292 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.803 0.383 4.293 1.00 0.00 H new ATOM 448 N LYS A 30 4.634 2.402 1.126 1.00 0.00 N ATOM 449 CA LYS A 30 3.511 3.295 0.917 1.00 0.00 C ATOM 450 C LYS A 30 2.270 2.507 0.537 1.00 0.00 C ATOM 451 O LYS A 30 2.275 1.740 -0.429 1.00 0.00 O ATOM 452 CB LYS A 30 3.833 4.322 -0.169 1.00 0.00 C ATOM 453 CG LYS A 30 2.761 5.390 -0.332 1.00 0.00 C ATOM 454 CD LYS A 30 2.658 6.276 0.899 1.00 0.00 C ATOM 455 CE LYS A 30 3.958 7.018 1.172 1.00 0.00 C ATOM 456 NZ LYS A 30 3.869 7.856 2.394 1.00 0.00 N ATOM 0 H LYS A 30 4.957 1.920 0.287 1.00 0.00 H new ATOM 0 HA LYS A 30 3.319 3.824 1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.782 4.804 0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.967 3.805 -1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.988 6.003 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.799 4.914 -0.519 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.851 6.996 0.762 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.399 5.667 1.765 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.770 6.299 1.283 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.204 7.648 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.774 8.345 2.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.111 8.558 2.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.660 7.252 3.215 1.00 0.00 H new ATOM 470 N CYS A 31 1.215 2.699 1.302 1.00 0.00 N ATOM 471 CA CYS A 31 -0.033 2.009 1.059 1.00 0.00 C ATOM 472 C CYS A 31 -1.032 2.905 0.355 1.00 0.00 C ATOM 473 O CYS A 31 -1.266 4.042 0.764 1.00 0.00 O ATOM 474 CB CYS A 31 -0.624 1.512 2.369 1.00 0.00 C ATOM 475 SG CYS A 31 0.422 0.302 3.233 1.00 0.00 S ATOM 0 H CYS A 31 1.199 3.332 2.102 1.00 0.00 H new ATOM 0 HA CYS A 31 0.179 1.159 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.796 2.365 3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.597 1.062 2.170 1.00 0.00 H new ATOM 480 N VAL A 32 -1.635 2.376 -0.693 1.00 0.00 N ATOM 481 CA VAL A 32 -2.630 3.106 -1.448 1.00 0.00 C ATOM 482 C VAL A 32 -4.001 2.556 -1.105 1.00 0.00 C ATOM 483 O VAL A 32 -4.209 1.339 -1.109 1.00 0.00 O ATOM 484 CB VAL A 32 -2.379 3.001 -2.958 1.00 0.00 C ATOM 485 CG1 VAL A 32 -3.263 3.975 -3.718 1.00 0.00 C ATOM 486 CG2 VAL A 32 -0.911 3.247 -3.247 1.00 0.00 C ATOM 0 H VAL A 32 -1.449 1.435 -1.041 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.571 4.161 -1.182 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.635 1.997 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.069 3.884 -4.787 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.310 3.748 -3.518 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.045 4.993 -3.395 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.734 3.172 -4.320 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.634 4.243 -2.902 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.308 2.503 -2.727 1.00 0.00 H new ATOM 496 N PHE A 33 -4.916 3.442 -0.768 1.00 0.00 N ATOM 497 CA PHE A 33 -6.247 3.034 -0.371 1.00 0.00 C ATOM 498 C PHE A 33 -7.233 4.172 -0.533 1.00 0.00 C ATOM 499 O PHE A 33 -6.860 5.348 -0.498 1.00 0.00 O ATOM 500 CB PHE A 33 -6.222 2.564 1.087 1.00 0.00 C ATOM 501 CG PHE A 33 -5.667 3.591 2.040 1.00 0.00 C ATOM 502 CD1 PHE A 33 -4.303 3.663 2.282 1.00 0.00 C ATOM 503 CD2 PHE A 33 -6.507 4.477 2.696 1.00 0.00 C ATOM 504 CE1 PHE A 33 -3.790 4.599 3.159 1.00 0.00 C ATOM 505 CE2 PHE A 33 -5.998 5.415 3.571 1.00 0.00 C ATOM 506 CZ PHE A 33 -4.638 5.477 3.802 1.00 0.00 C ATOM 0 H PHE A 33 -4.761 4.450 -0.761 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.568 2.215 -1.014 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -7.235 2.305 1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -5.625 1.655 1.157 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -3.635 2.980 1.779 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.572 4.433 2.520 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.726 4.643 3.341 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.663 6.100 4.075 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.239 6.212 4.485 1.00 0.00 H new ATOM 516 N VAL A 34 -8.487 3.812 -0.700 1.00 0.00 N ATOM 517 CA VAL A 34 -9.544 4.792 -0.852 1.00 0.00 C ATOM 518 C VAL A 34 -10.258 5.023 0.466 1.00 0.00 C ATOM 519 O VAL A 34 -10.185 4.202 1.382 1.00 0.00 O ATOM 520 CB VAL A 34 -10.574 4.386 -1.919 1.00 0.00 C ATOM 521 CG1 VAL A 34 -9.975 4.520 -3.302 1.00 0.00 C ATOM 522 CG2 VAL A 34 -11.071 2.972 -1.682 1.00 0.00 C ATOM 0 H VAL A 34 -8.802 2.843 -0.734 1.00 0.00 H new ATOM 0 HA VAL A 34 -9.063 5.714 -1.179 1.00 0.00 H new ATOM 0 HB VAL A 34 -11.430 5.057 -1.845 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.714 4.230 -4.048 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.676 5.555 -3.470 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.102 3.872 -3.385 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.798 2.709 -2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.231 2.279 -1.725 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.541 2.911 -0.701 1.00 0.00 H new