USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 27 LYS NZ :NH3+ 178:sc= -0.0766 (180deg=-0.245) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0.218 USER MOD Set 2.1: A 11 ASN : amide:sc= -0.326 K(o=-1.2,f=-2.3) USER MOD Set 2.2: A 12 GLN : amide:sc= -0.899 K(o=-1.2,f=-3.6) USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 31 LYS NZ :NH3+ -113:sc= -0.916 (180deg=-3.74!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.855 (180deg=-0.855) USER MOD Single : A 3 THR OG1 : rot -64:sc= 1.16 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0271 USER MOD Single : A 10 SER OG : rot 180:sc= -0.2 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0212 USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00526) USER MOD Single : A 21 HIS : no HD1:sc= -0.436 X(o=-0.44,f=-0.18) USER MOD Single : A 22 ASN : amide:sc= -1.53 K(o=-1.5,f=-0.31) USER MOD Single : A 23 THR OG1 : rot -77:sc= 0.308 USER MOD Single : A 24 ASN : amide:sc= -0.803 K(o=-0.8,f=-1.6) USER MOD Single : A 29 MET CE :methyl 180:sc= -0.0123 (180deg=-0.0123) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= -0.0358 (180deg=-0.3) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.610 3.351 1.231 1.00 1.00 N HETATM 2 CA PCA A 1 2.494 2.367 0.128 1.00 1.00 C HETATM 3 CB PCA A 1 1.928 1.126 0.834 1.00 1.00 C HETATM 4 CG PCA A 1 2.561 1.255 2.230 1.00 1.00 C HETATM 5 CD PCA A 1 2.647 2.777 2.402 1.00 1.00 C HETATM 6 OE PCA A 1 2.738 3.332 3.477 1.00 1.00 O HETATM 7 C PCA A 1 1.639 2.884 -1.040 1.00 1.00 C HETATM 8 O PCA A 1 0.567 2.376 -1.311 1.00 1.00 O HETATM 0 H2 PCA A 1 3.196 2.952 1.992 1.00 1.00 H new HETATM 0 HA PCA A 1 3.441 2.152 -0.368 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.839 1.138 0.874 1.00 1.00 H new HETATM 0 HB3 PCA A 1 2.219 0.201 0.335 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.946 0.791 3.001 1.00 1.00 H new HETATM 0 HG3 PCA A 1 3.542 0.783 2.278 1.00 1.00 H new ATOM 15 N PHE A 2 2.155 3.894 -1.693 1.00 1.00 N ATOM 16 CA PHE A 2 1.458 4.519 -2.861 1.00 1.00 C ATOM 17 C PHE A 2 1.111 3.466 -3.934 1.00 1.00 C ATOM 18 O PHE A 2 1.730 2.419 -3.982 1.00 1.00 O ATOM 19 CB PHE A 2 2.396 5.613 -3.430 1.00 1.00 C ATOM 20 CG PHE A 2 1.826 6.307 -4.676 1.00 1.00 C ATOM 21 CD1 PHE A 2 0.633 6.975 -4.584 1.00 1.00 C ATOM 22 CD2 PHE A 2 2.490 6.284 -5.888 1.00 1.00 C ATOM 23 CE1 PHE A 2 0.090 7.618 -5.675 1.00 1.00 C ATOM 24 CE2 PHE A 2 1.956 6.926 -6.988 1.00 1.00 C ATOM 25 CZ PHE A 2 0.754 7.595 -6.882 1.00 1.00 C ATOM 0 H PHE A 2 3.051 4.322 -1.461 1.00 1.00 H new ATOM 0 HA PHE A 2 0.512 4.959 -2.545 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.583 6.360 -2.659 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.358 5.165 -3.679 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.109 6.998 -3.640 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.431 5.761 -5.975 1.00 1.00 H new ATOM 0 HE1 PHE A 2 -0.852 8.138 -5.584 1.00 1.00 H new ATOM 0 HE2 PHE A 2 2.480 6.904 -7.932 1.00 1.00 H new ATOM 0 HZ PHE A 2 0.336 8.098 -7.741 1.00 1.00 H new ATOM 35 N THR A 3 0.139 3.771 -4.758 1.00 1.00 N ATOM 36 CA THR A 3 -0.283 2.829 -5.839 1.00 1.00 C ATOM 37 C THR A 3 -0.173 3.517 -7.194 1.00 1.00 C ATOM 38 O THR A 3 0.140 4.687 -7.287 1.00 1.00 O ATOM 39 CB THR A 3 -1.752 2.385 -5.621 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.543 3.557 -5.746 1.00 1.00 O ATOM 41 CG2 THR A 3 -1.997 1.925 -4.173 1.00 1.00 C ATOM 0 H THR A 3 -0.386 4.645 -4.726 1.00 1.00 H new ATOM 0 HA THR A 3 0.368 1.956 -5.811 1.00 1.00 H new ATOM 0 HB THR A 3 -1.980 1.583 -6.323 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.315 4.184 -5.028 1.00 1.00 H new ATOM 0 HG21 THR A 3 -3.038 1.621 -4.059 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.346 1.081 -3.944 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.781 2.746 -3.489 1.00 1.00 H new ATOM 49 N GLN A 4 -0.451 2.736 -8.199 1.00 1.00 N ATOM 50 CA GLN A 4 -0.407 3.217 -9.602 1.00 1.00 C ATOM 51 C GLN A 4 -1.835 3.159 -10.162 1.00 1.00 C ATOM 52 O GLN A 4 -2.056 2.925 -11.335 1.00 1.00 O ATOM 53 CB GLN A 4 0.574 2.307 -10.395 1.00 1.00 C ATOM 54 CG GLN A 4 0.145 0.823 -10.330 1.00 1.00 C ATOM 55 CD GLN A 4 1.158 -0.035 -11.094 1.00 1.00 C ATOM 56 OE1 GLN A 4 2.324 -0.099 -10.755 1.00 1.00 O ATOM 57 NE2 GLN A 4 0.753 -0.714 -12.133 1.00 1.00 N ATOM 0 H GLN A 4 -0.714 1.756 -8.100 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.050 4.244 -9.679 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.613 2.631 -11.435 1.00 1.00 H new ATOM 0 HB3 GLN A 4 1.580 2.414 -9.990 1.00 1.00 H new ATOM 0 HG2 GLN A 4 0.085 0.496 -9.292 1.00 1.00 H new ATOM 0 HG3 GLN A 4 -0.849 0.701 -10.761 1.00 1.00 H new ATOM 0 HE21 GLN A 4 -0.223 -0.666 -12.424 1.00 1.00 H new ATOM 0 HE22 GLN A 4 1.413 -1.292 -12.653 1.00 1.00 H new ATOM 66 N GLU A 5 -2.764 3.384 -9.264 1.00 1.00 N ATOM 67 CA GLU A 5 -4.211 3.385 -9.569 1.00 1.00 C ATOM 68 C GLU A 5 -4.769 4.801 -9.369 1.00 1.00 C ATOM 69 O GLU A 5 -4.138 5.642 -8.753 1.00 1.00 O ATOM 70 CB GLU A 5 -4.843 2.392 -8.616 1.00 1.00 C ATOM 71 CG GLU A 5 -4.861 0.960 -9.202 1.00 1.00 C ATOM 72 CD GLU A 5 -3.435 0.481 -9.530 1.00 1.00 C ATOM 73 OE1 GLU A 5 -2.636 0.437 -8.608 1.00 1.00 O ATOM 74 OE2 GLU A 5 -3.224 0.186 -10.696 1.00 1.00 O ATOM 0 H GLU A 5 -2.554 3.576 -8.284 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.422 3.101 -10.600 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.293 2.392 -7.675 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.862 2.704 -8.390 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.323 0.277 -8.489 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.472 0.940 -10.104 1.00 1.00 H new ATOM 81 N SER A 6 -5.951 5.005 -9.895 1.00 1.00 N ATOM 82 CA SER A 6 -6.638 6.303 -9.803 1.00 1.00 C ATOM 83 C SER A 6 -7.723 6.320 -8.729 1.00 1.00 C ATOM 84 O SER A 6 -8.164 5.292 -8.252 1.00 1.00 O ATOM 85 CB SER A 6 -7.237 6.594 -11.164 1.00 1.00 C ATOM 86 OG SER A 6 -8.053 5.470 -11.463 1.00 1.00 O ATOM 0 H SER A 6 -6.476 4.291 -10.400 1.00 1.00 H new ATOM 0 HA SER A 6 -5.918 7.068 -9.513 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.824 7.513 -11.147 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.459 6.726 -11.916 1.00 1.00 H new ATOM 0 HG SER A 6 -8.476 5.596 -12.338 1.00 1.00 H new ATOM 92 N CYS A 7 -8.104 7.524 -8.398 1.00 1.00 N ATOM 93 CA CYS A 7 -9.156 7.754 -7.362 1.00 1.00 C ATOM 94 C CYS A 7 -10.113 8.850 -7.799 1.00 1.00 C ATOM 95 O CYS A 7 -9.893 9.577 -8.747 1.00 1.00 O ATOM 96 CB CYS A 7 -8.477 8.157 -6.071 1.00 1.00 C ATOM 97 SG CYS A 7 -7.696 9.787 -6.077 1.00 1.00 S ATOM 0 H CYS A 7 -7.723 8.376 -8.810 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.730 6.838 -7.222 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.215 8.130 -5.269 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -7.719 7.411 -5.832 1.00 1.00 H new ATOM 102 N THR A 8 -11.162 8.890 -7.032 1.00 1.00 N ATOM 103 CA THR A 8 -12.270 9.865 -7.204 1.00 1.00 C ATOM 104 C THR A 8 -12.277 10.590 -5.860 1.00 1.00 C ATOM 105 O THR A 8 -12.307 11.804 -5.786 1.00 1.00 O ATOM 106 CB THR A 8 -13.574 9.114 -7.439 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.348 8.374 -8.633 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.734 10.078 -7.760 1.00 1.00 C ATOM 0 H THR A 8 -11.302 8.250 -6.250 1.00 1.00 H new ATOM 0 HA THR A 8 -12.154 10.543 -8.050 1.00 1.00 H new ATOM 0 HB THR A 8 -13.833 8.525 -6.559 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.150 7.856 -8.854 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.648 9.506 -7.922 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.878 10.764 -6.926 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.497 10.645 -8.660 1.00 1.00 H new ATOM 116 N ALA A 9 -12.245 9.773 -4.837 1.00 1.00 N ATOM 117 CA ALA A 9 -12.240 10.262 -3.425 1.00 1.00 C ATOM 118 C ALA A 9 -11.384 9.312 -2.584 1.00 1.00 C ATOM 119 O ALA A 9 -11.056 8.228 -3.027 1.00 1.00 O ATOM 120 CB ALA A 9 -13.678 10.280 -2.895 1.00 1.00 C ATOM 0 H ALA A 9 -12.221 8.757 -4.926 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.828 11.270 -3.372 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.682 10.636 -1.865 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.284 10.944 -3.511 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.092 9.272 -2.932 1.00 1.00 H new ATOM 126 N SER A 10 -11.043 9.745 -1.394 1.00 1.00 N ATOM 127 CA SER A 10 -10.217 8.910 -0.470 1.00 1.00 C ATOM 128 C SER A 10 -10.999 7.603 -0.250 1.00 1.00 C ATOM 129 O SER A 10 -10.473 6.504 -0.277 1.00 1.00 O ATOM 130 CB SER A 10 -10.036 9.662 0.857 1.00 1.00 C ATOM 131 OG SER A 10 -9.309 8.760 1.679 1.00 1.00 O ATOM 0 H SER A 10 -11.307 10.656 -1.020 1.00 1.00 H new ATOM 0 HA SER A 10 -9.228 8.701 -0.878 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.492 10.595 0.714 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.997 9.919 1.302 1.00 1.00 H new ATOM 0 HG SER A 10 -9.150 9.171 2.554 1.00 1.00 H new ATOM 137 N ASN A 11 -12.269 7.831 -0.035 1.00 1.00 N ATOM 138 CA ASN A 11 -13.254 6.749 0.202 1.00 1.00 C ATOM 139 C ASN A 11 -13.139 5.648 -0.849 1.00 1.00 C ATOM 140 O ASN A 11 -13.256 4.475 -0.551 1.00 1.00 O ATOM 141 CB ASN A 11 -14.649 7.375 0.195 1.00 1.00 C ATOM 142 CG ASN A 11 -15.705 6.350 0.640 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.927 5.336 0.008 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.382 6.581 1.732 1.00 1.00 N ATOM 0 H ASN A 11 -12.674 8.767 -0.015 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.059 6.277 1.165 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.669 8.238 0.860 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.886 7.738 -0.805 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.087 5.914 2.045 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.206 7.428 2.272 1.00 1.00 H new ATOM 151 N GLN A 12 -12.903 6.084 -2.057 1.00 1.00 N ATOM 152 CA GLN A 12 -12.760 5.172 -3.201 1.00 1.00 C ATOM 153 C GLN A 12 -11.329 4.633 -3.262 1.00 1.00 C ATOM 154 O GLN A 12 -11.127 3.509 -3.677 1.00 1.00 O ATOM 155 CB GLN A 12 -13.106 5.967 -4.459 1.00 1.00 C ATOM 156 CG GLN A 12 -14.616 5.955 -4.787 1.00 1.00 C ATOM 157 CD GLN A 12 -15.430 6.662 -3.697 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.616 6.155 -2.609 1.00 1.00 O ATOM 159 NE2 GLN A 12 -15.935 7.838 -3.950 1.00 1.00 N ATOM 0 H GLN A 12 -12.802 7.071 -2.293 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.425 4.314 -3.108 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.776 6.998 -4.332 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.553 5.557 -5.304 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.786 6.445 -5.746 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.959 4.926 -4.890 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.785 8.272 -4.861 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.480 8.323 -3.237 1.00 1.00 H new ATOM 168 N CYS A 13 -10.381 5.439 -2.848 1.00 1.00 N ATOM 169 CA CYS A 13 -8.950 4.990 -2.870 1.00 1.00 C ATOM 170 C CYS A 13 -8.823 3.739 -2.000 1.00 1.00 C ATOM 171 O CYS A 13 -8.043 2.854 -2.291 1.00 1.00 O ATOM 172 CB CYS A 13 -8.040 6.105 -2.328 1.00 1.00 C ATOM 173 SG CYS A 13 -6.291 5.717 -2.067 1.00 1.00 S ATOM 0 H CYS A 13 -10.534 6.384 -2.497 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.645 4.765 -3.892 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.097 6.948 -3.017 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.454 6.442 -1.377 1.00 1.00 H new ATOM 178 N TRP A 14 -9.606 3.719 -0.952 1.00 1.00 N ATOM 179 CA TRP A 14 -9.600 2.562 -0.009 1.00 1.00 C ATOM 180 C TRP A 14 -9.876 1.264 -0.773 1.00 1.00 C ATOM 181 O TRP A 14 -9.263 0.247 -0.520 1.00 1.00 O ATOM 182 CB TRP A 14 -10.689 2.709 1.042 1.00 1.00 C ATOM 183 CG TRP A 14 -10.618 4.039 1.794 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.511 4.803 1.990 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.669 4.623 2.393 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.970 5.810 2.708 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.260 5.799 3.009 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.001 4.214 2.461 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.187 6.575 3.701 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.927 4.990 3.154 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.520 6.171 3.774 1.00 1.00 C ATOM 0 H TRP A 14 -10.257 4.465 -0.707 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.621 2.536 0.469 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.664 2.621 0.562 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.610 1.889 1.756 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.503 4.628 1.643 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.358 6.565 3.018 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.313 3.300 1.978 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.873 7.490 4.181 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.959 4.677 3.211 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.238 6.773 4.311 1.00 1.00 H new ATOM 202 N SER A 15 -10.811 1.366 -1.685 1.00 1.00 N ATOM 203 CA SER A 15 -11.223 0.214 -2.527 1.00 1.00 C ATOM 204 C SER A 15 -10.021 -0.335 -3.289 1.00 1.00 C ATOM 205 O SER A 15 -9.839 -1.534 -3.380 1.00 1.00 O ATOM 206 CB SER A 15 -12.313 0.669 -3.514 1.00 1.00 C ATOM 207 OG SER A 15 -12.707 -0.527 -4.170 1.00 1.00 O ATOM 0 H SER A 15 -11.317 2.229 -1.882 1.00 1.00 H new ATOM 0 HA SER A 15 -11.620 -0.576 -1.890 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.151 1.134 -2.995 1.00 1.00 H new ATOM 0 HB3 SER A 15 -11.929 1.404 -4.221 1.00 1.00 H new ATOM 0 HG SER A 15 -13.409 -0.326 -4.824 1.00 1.00 H new ATOM 213 N ILE A 16 -9.238 0.573 -3.815 1.00 1.00 N ATOM 214 CA ILE A 16 -8.028 0.153 -4.584 1.00 1.00 C ATOM 215 C ILE A 16 -7.117 -0.566 -3.588 1.00 1.00 C ATOM 216 O ILE A 16 -6.711 -1.684 -3.812 1.00 1.00 O ATOM 217 CB ILE A 16 -7.301 1.387 -5.177 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.043 1.978 -6.418 1.00 1.00 C ATOM 219 CG2 ILE A 16 -5.847 1.049 -5.588 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.441 2.513 -6.072 1.00 1.00 C ATOM 0 H ILE A 16 -9.383 1.580 -3.746 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.299 -0.494 -5.418 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.295 2.133 -4.382 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.445 2.784 -6.844 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.132 1.208 -7.184 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.369 1.938 -5.999 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.291 0.710 -4.714 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.856 0.261 -6.341 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -9.911 2.912 -6.971 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.052 1.704 -5.672 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.354 3.304 -5.327 1.00 1.00 H new ATOM 232 N CYS A 17 -6.841 0.113 -2.507 1.00 1.00 N ATOM 233 CA CYS A 17 -5.966 -0.436 -1.430 1.00 1.00 C ATOM 234 C CYS A 17 -6.418 -1.833 -1.007 1.00 1.00 C ATOM 235 O CYS A 17 -5.618 -2.680 -0.668 1.00 1.00 O ATOM 236 CB CYS A 17 -6.011 0.530 -0.243 1.00 1.00 C ATOM 237 SG CYS A 17 -5.577 2.244 -0.614 1.00 1.00 S ATOM 0 H CYS A 17 -7.196 1.051 -2.321 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.945 -0.531 -1.800 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -7.016 0.512 0.179 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.334 0.162 0.528 1.00 1.00 H new ATOM 242 N LYS A 18 -7.711 -2.003 -1.061 1.00 1.00 N ATOM 243 CA LYS A 18 -8.358 -3.285 -0.687 1.00 1.00 C ATOM 244 C LYS A 18 -8.158 -4.360 -1.763 1.00 1.00 C ATOM 245 O LYS A 18 -8.005 -5.521 -1.435 1.00 1.00 O ATOM 246 CB LYS A 18 -9.843 -2.968 -0.448 1.00 1.00 C ATOM 247 CG LYS A 18 -10.591 -4.195 0.143 1.00 1.00 C ATOM 248 CD LYS A 18 -11.719 -4.669 -0.802 1.00 1.00 C ATOM 249 CE LYS A 18 -11.132 -5.164 -2.134 1.00 1.00 C ATOM 250 NZ LYS A 18 -12.220 -5.664 -3.010 1.00 1.00 N ATOM 0 H LYS A 18 -8.364 -1.278 -1.360 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.907 -3.702 0.213 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.932 -2.122 0.233 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.310 -2.672 -1.387 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -9.886 -5.009 0.309 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.012 -3.935 1.114 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.286 -5.470 -0.328 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.415 -3.851 -0.986 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -10.598 -4.353 -2.630 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.408 -5.958 -1.950 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.819 -5.981 -3.915 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -12.701 -6.461 -2.546 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.904 -4.900 -3.184 1.00 1.00 H new ATOM 264 N ARG A 19 -8.160 -3.957 -3.010 1.00 1.00 N ATOM 265 CA ARG A 19 -7.976 -4.929 -4.125 1.00 1.00 C ATOM 266 C ARG A 19 -6.519 -4.971 -4.611 1.00 1.00 C ATOM 267 O ARG A 19 -6.192 -5.659 -5.560 1.00 1.00 O ATOM 268 CB ARG A 19 -8.909 -4.522 -5.261 1.00 1.00 C ATOM 269 CG ARG A 19 -8.405 -3.282 -6.032 1.00 1.00 C ATOM 270 CD ARG A 19 -9.523 -2.737 -6.927 1.00 1.00 C ATOM 271 NE ARG A 19 -10.605 -2.241 -6.026 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.824 -2.700 -6.122 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.499 -2.492 -7.219 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.324 -3.353 -5.111 1.00 1.00 N ATOM 0 H ARG A 19 -8.282 -2.988 -3.302 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.216 -5.932 -3.773 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -9.016 -5.357 -5.954 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.899 -4.315 -4.856 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.081 -2.513 -5.330 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.538 -3.547 -6.638 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.151 -1.932 -7.561 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.900 -3.516 -7.589 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.389 -1.533 -5.325 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.074 -1.976 -7.989 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.452 -2.845 -7.306 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.766 -3.496 -4.269 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.274 -3.721 -5.161 1.00 1.00 H new ATOM 288 N LEU A 20 -5.699 -4.221 -3.923 1.00 1.00 N ATOM 289 CA LEU A 20 -4.240 -4.137 -4.249 1.00 1.00 C ATOM 290 C LEU A 20 -3.456 -4.808 -3.121 1.00 1.00 C ATOM 291 O LEU A 20 -2.808 -5.819 -3.318 1.00 1.00 O ATOM 292 CB LEU A 20 -3.790 -2.640 -4.367 1.00 1.00 C ATOM 293 CG LEU A 20 -3.019 -2.387 -5.682 1.00 1.00 C ATOM 294 CD1 LEU A 20 -4.001 -2.432 -6.837 1.00 1.00 C ATOM 295 CD2 LEU A 20 -2.331 -1.014 -5.642 1.00 1.00 C ATOM 0 H LEU A 20 -5.985 -3.648 -3.129 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.051 -4.634 -5.200 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.665 -1.991 -4.325 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.159 -2.380 -3.517 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.254 -3.154 -5.808 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -3.471 -2.255 -7.773 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -4.479 -3.411 -6.870 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -4.760 -1.662 -6.699 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -1.792 -0.850 -6.575 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.082 -0.234 -5.515 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.630 -0.982 -4.808 1.00 1.00 H new ATOM 307 N HIS A 21 -3.553 -4.197 -1.970 1.00 1.00 N ATOM 308 CA HIS A 21 -2.862 -4.690 -0.744 1.00 1.00 C ATOM 309 C HIS A 21 -3.809 -4.742 0.465 1.00 1.00 C ATOM 310 O HIS A 21 -3.513 -4.204 1.511 1.00 1.00 O ATOM 311 CB HIS A 21 -1.664 -3.741 -0.524 1.00 1.00 C ATOM 312 CG HIS A 21 -0.710 -3.917 -1.716 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.167 -4.859 -1.820 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.566 -3.188 -2.887 1.00 1.00 C ATOM 315 CE1 HIS A 21 0.805 -4.740 -2.941 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.380 -3.714 -3.635 1.00 1.00 N ATOM 0 H HIS A 21 -4.101 -3.349 -1.826 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.519 -5.718 -0.865 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.002 -2.707 -0.453 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.156 -3.975 0.411 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.146 -2.315 -3.147 1.00 1.00 H new ATOM 0 HE1 HIS A 21 1.592 -5.406 -3.264 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.707 -3.395 -4.547 1.00 1.00 H new ATOM 324 N ASN A 22 -4.918 -5.409 0.251 1.00 1.00 N ATOM 325 CA ASN A 22 -6.019 -5.624 1.251 1.00 1.00 C ATOM 326 C ASN A 22 -6.048 -4.661 2.459 1.00 1.00 C ATOM 327 O ASN A 22 -6.034 -5.055 3.611 1.00 1.00 O ATOM 328 CB ASN A 22 -5.906 -7.098 1.720 1.00 1.00 C ATOM 329 CG ASN A 22 -7.122 -7.551 2.555 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.138 -8.644 3.084 1.00 1.00 O ATOM 331 ND2 ASN A 22 -8.157 -6.767 2.704 1.00 1.00 N ATOM 0 H ASN A 22 -5.118 -5.847 -0.648 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.961 -5.404 0.749 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.807 -7.746 0.849 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.999 -7.218 2.312 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -8.957 -7.077 3.256 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -8.165 -5.845 2.269 1.00 1.00 H new ATOM 338 N THR A 23 -6.082 -3.403 2.113 1.00 1.00 N ATOM 339 CA THR A 23 -6.125 -2.292 3.114 1.00 1.00 C ATOM 340 C THR A 23 -7.269 -1.321 2.788 1.00 1.00 C ATOM 341 O THR A 23 -7.796 -1.317 1.693 1.00 1.00 O ATOM 342 CB THR A 23 -4.768 -1.526 3.118 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.287 -1.490 1.780 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.703 -2.263 3.947 1.00 1.00 C ATOM 0 H THR A 23 -6.082 -3.087 1.143 1.00 1.00 H new ATOM 0 HA THR A 23 -6.299 -2.720 4.101 1.00 1.00 H new ATOM 0 HB THR A 23 -4.936 -0.536 3.541 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.911 -2.364 1.544 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.771 -1.699 3.926 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.046 -2.359 4.977 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.536 -3.255 3.526 1.00 1.00 H new ATOM 352 N ASN A 24 -7.606 -0.528 3.773 1.00 1.00 N ATOM 353 CA ASN A 24 -8.692 0.484 3.664 1.00 1.00 C ATOM 354 C ASN A 24 -8.190 1.856 4.149 1.00 1.00 C ATOM 355 O ASN A 24 -8.960 2.773 4.365 1.00 1.00 O ATOM 356 CB ASN A 24 -9.841 -0.005 4.525 1.00 1.00 C ATOM 357 CG ASN A 24 -11.141 0.747 4.215 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.777 0.526 3.204 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.570 1.647 5.057 1.00 1.00 N ATOM 0 H ASN A 24 -7.150 -0.545 4.685 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.015 0.604 2.630 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.990 -1.072 4.361 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.588 0.124 5.577 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.432 2.157 4.863 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.044 1.840 5.909 1.00 1.00 H new ATOM 366 N ARG A 25 -6.895 1.931 4.293 1.00 1.00 N ATOM 367 CA ARG A 25 -6.214 3.177 4.763 1.00 1.00 C ATOM 368 C ARG A 25 -5.488 3.880 3.606 1.00 1.00 C ATOM 369 O ARG A 25 -4.276 3.860 3.517 1.00 1.00 O ATOM 370 CB ARG A 25 -5.197 2.803 5.878 1.00 1.00 C ATOM 371 CG ARG A 25 -5.858 2.331 7.207 1.00 1.00 C ATOM 372 CD ARG A 25 -6.729 1.060 7.058 1.00 1.00 C ATOM 373 NE ARG A 25 -6.011 0.064 6.207 1.00 1.00 N ATOM 374 CZ ARG A 25 -5.543 -1.037 6.722 1.00 1.00 C ATOM 375 NH1 ARG A 25 -4.368 -1.016 7.292 1.00 1.00 N ATOM 376 NH2 ARG A 25 -6.264 -2.121 6.646 1.00 1.00 N ATOM 0 H ARG A 25 -6.260 1.157 4.099 1.00 1.00 H new ATOM 0 HA ARG A 25 -6.964 3.865 5.154 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.543 2.013 5.509 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.566 3.668 6.085 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.076 2.140 7.942 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -6.475 3.138 7.601 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -6.939 0.633 8.038 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -7.689 1.314 6.609 1.00 1.00 H new ATOM 0 HE ARG A 25 -5.886 0.248 5.212 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -3.834 -0.148 7.328 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -3.984 -1.868 7.701 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.176 -2.096 6.190 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -5.916 -2.994 7.043 1.00 1.00 H new ATOM 390 N GLY A 26 -6.268 4.479 2.743 1.00 1.00 N ATOM 391 CA GLY A 26 -5.720 5.207 1.572 1.00 1.00 C ATOM 392 C GLY A 26 -6.307 6.609 1.416 1.00 1.00 C ATOM 393 O GLY A 26 -7.294 6.952 2.038 1.00 1.00 O ATOM 0 H GLY A 26 -7.286 4.491 2.808 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.637 5.281 1.671 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.919 4.632 0.667 1.00 1.00 H new ATOM 397 N LYS A 27 -5.654 7.372 0.575 1.00 1.00 N ATOM 398 CA LYS A 27 -6.077 8.779 0.284 1.00 1.00 C ATOM 399 C LYS A 27 -6.078 9.040 -1.228 1.00 1.00 C ATOM 400 O LYS A 27 -5.370 8.389 -1.973 1.00 1.00 O ATOM 401 CB LYS A 27 -5.109 9.780 0.943 1.00 1.00 C ATOM 402 CG LYS A 27 -5.006 9.534 2.465 1.00 1.00 C ATOM 403 CD LYS A 27 -4.223 10.690 3.151 1.00 1.00 C ATOM 404 CE LYS A 27 -2.816 10.888 2.536 1.00 1.00 C ATOM 405 NZ LYS A 27 -2.017 9.635 2.634 1.00 1.00 N ATOM 0 H LYS A 27 -4.824 7.071 0.065 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.082 8.911 0.685 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.122 9.689 0.489 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.452 10.798 0.758 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -6.004 9.457 2.896 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.504 8.585 2.653 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -4.791 11.616 3.060 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.126 10.479 4.216 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -2.909 11.185 1.491 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -2.298 11.696 3.052 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.090 9.779 2.186 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.883 9.386 3.635 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.520 8.864 2.150 1.00 1.00 H new ATOM 419 N CYS A 28 -6.881 10.001 -1.613 1.00 1.00 N ATOM 420 CA CYS A 28 -7.017 10.407 -3.038 1.00 1.00 C ATOM 421 C CYS A 28 -6.334 11.756 -3.297 1.00 1.00 C ATOM 422 O CYS A 28 -6.727 12.764 -2.743 1.00 1.00 O ATOM 423 CB CYS A 28 -8.485 10.490 -3.319 1.00 1.00 C ATOM 424 SG CYS A 28 -8.982 10.913 -5.004 1.00 1.00 S ATOM 0 H CYS A 28 -7.466 10.536 -0.972 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.532 9.684 -3.694 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.932 9.528 -3.067 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.917 11.229 -2.644 1.00 1.00 H new ATOM 429 N MET A 29 -5.327 11.722 -4.134 1.00 1.00 N ATOM 430 CA MET A 29 -4.560 12.954 -4.487 1.00 1.00 C ATOM 431 C MET A 29 -4.411 13.016 -6.008 1.00 1.00 C ATOM 432 O MET A 29 -3.942 12.067 -6.603 1.00 1.00 O ATOM 433 CB MET A 29 -3.173 12.891 -3.813 1.00 1.00 C ATOM 434 CG MET A 29 -3.349 12.682 -2.298 1.00 1.00 C ATOM 435 SD MET A 29 -1.869 12.786 -1.258 1.00 1.00 S ATOM 436 CE MET A 29 -1.404 11.036 -1.288 1.00 1.00 C ATOM 0 H MET A 29 -4.999 10.874 -4.596 1.00 1.00 H new ATOM 0 HA MET A 29 -5.082 13.846 -4.140 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.587 12.076 -4.238 1.00 1.00 H new ATOM 0 HB3 MET A 29 -2.622 13.812 -4.002 1.00 1.00 H new ATOM 0 HG2 MET A 29 -4.065 13.421 -1.938 1.00 1.00 H new ATOM 0 HG3 MET A 29 -3.799 11.701 -2.144 1.00 1.00 H new ATOM 0 HE1 MET A 29 -0.501 10.889 -0.695 1.00 1.00 H new ATOM 0 HE2 MET A 29 -2.213 10.437 -0.870 1.00 1.00 H new ATOM 0 HE3 MET A 29 -1.217 10.727 -2.316 1.00 1.00 H new ATOM 446 N ASN A 30 -4.811 14.128 -6.580 1.00 1.00 N ATOM 447 CA ASN A 30 -4.734 14.356 -8.063 1.00 1.00 C ATOM 448 C ASN A 30 -5.116 13.077 -8.821 1.00 1.00 C ATOM 449 O ASN A 30 -4.360 12.525 -9.595 1.00 1.00 O ATOM 450 CB ASN A 30 -3.290 14.791 -8.412 1.00 1.00 C ATOM 451 CG ASN A 30 -2.936 16.062 -7.628 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.531 17.106 -7.805 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.973 16.013 -6.749 1.00 1.00 N ATOM 0 H ASN A 30 -5.202 14.915 -6.062 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.435 15.136 -8.360 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.589 13.993 -8.168 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -3.203 14.975 -9.483 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.725 16.847 -6.217 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.468 15.140 -6.594 1.00 1.00 H new ATOM 460 N LYS A 31 -6.326 12.674 -8.533 1.00 1.00 N ATOM 461 CA LYS A 31 -6.962 11.465 -9.108 1.00 1.00 C ATOM 462 C LYS A 31 -6.055 10.217 -9.108 1.00 1.00 C ATOM 463 O LYS A 31 -6.065 9.426 -10.030 1.00 1.00 O ATOM 464 CB LYS A 31 -7.404 11.817 -10.520 1.00 1.00 C ATOM 465 CG LYS A 31 -8.394 13.018 -10.554 1.00 1.00 C ATOM 466 CD LYS A 31 -9.784 12.654 -9.966 1.00 1.00 C ATOM 467 CE LYS A 31 -10.511 11.645 -10.882 1.00 1.00 C ATOM 468 NZ LYS A 31 -11.851 11.321 -10.317 1.00 1.00 N ATOM 0 H LYS A 31 -6.930 13.173 -7.880 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.808 11.188 -8.479 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -6.528 12.056 -11.122 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -7.877 10.948 -10.976 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -7.971 13.850 -9.992 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -8.515 13.357 -11.583 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -9.664 12.229 -8.970 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -10.387 13.556 -9.857 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -10.620 12.062 -11.883 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -9.918 10.736 -10.979 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -11.869 10.326 -10.014 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -12.041 11.935 -9.500 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -12.580 11.475 -11.043 1.00 1.00 H new ATOM 482 N LYS A 32 -5.295 10.096 -8.046 1.00 1.00 N ATOM 483 CA LYS A 32 -4.357 8.941 -7.868 1.00 1.00 C ATOM 484 C LYS A 32 -4.585 8.438 -6.450 1.00 1.00 C ATOM 485 O LYS A 32 -4.998 9.206 -5.602 1.00 1.00 O ATOM 486 CB LYS A 32 -2.892 9.398 -8.036 1.00 1.00 C ATOM 487 CG LYS A 32 -2.629 9.744 -9.513 1.00 1.00 C ATOM 488 CD LYS A 32 -1.202 10.314 -9.659 1.00 1.00 C ATOM 489 CE LYS A 32 -0.939 10.691 -11.129 1.00 1.00 C ATOM 490 NZ LYS A 32 -1.017 9.483 -12.000 1.00 1.00 N ATOM 0 H LYS A 32 -5.285 10.766 -7.277 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.540 8.164 -8.611 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.696 10.267 -7.407 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.214 8.609 -7.710 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.742 8.854 -10.132 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.361 10.472 -9.864 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.084 11.191 -9.022 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.470 9.578 -9.326 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -1.669 11.431 -11.457 1.00 1.00 H new ATOM 0 HE3 LYS A 32 0.045 11.151 -11.222 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -0.596 9.695 -12.927 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -0.497 8.700 -11.555 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -2.013 9.210 -12.127 1.00 1.00 H new ATOM 504 N CYS A 33 -4.312 7.183 -6.208 1.00 1.00 N ATOM 505 CA CYS A 33 -4.517 6.634 -4.846 1.00 1.00 C ATOM 506 C CYS A 33 -3.204 6.300 -4.142 1.00 1.00 C ATOM 507 O CYS A 33 -2.241 5.889 -4.760 1.00 1.00 O ATOM 508 CB CYS A 33 -5.402 5.384 -4.979 1.00 1.00 C ATOM 509 SG CYS A 33 -5.748 4.399 -3.499 1.00 1.00 S ATOM 0 H CYS A 33 -3.957 6.520 -6.897 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.999 7.389 -4.225 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.358 5.699 -5.397 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -4.936 4.726 -5.712 1.00 1.00 H new ATOM 514 N ARG A 34 -3.223 6.509 -2.850 1.00 1.00 N ATOM 515 CA ARG A 34 -2.037 6.237 -1.990 1.00 1.00 C ATOM 516 C ARG A 34 -2.552 5.297 -0.897 1.00 1.00 C ATOM 517 O ARG A 34 -3.581 5.580 -0.321 1.00 1.00 O ATOM 518 CB ARG A 34 -1.549 7.575 -1.394 1.00 1.00 C ATOM 519 CG ARG A 34 -0.097 7.516 -0.821 1.00 1.00 C ATOM 520 CD ARG A 34 0.081 6.391 0.209 1.00 1.00 C ATOM 521 NE ARG A 34 1.419 6.539 0.850 1.00 1.00 N ATOM 522 CZ ARG A 34 1.500 6.697 2.143 1.00 1.00 C ATOM 523 NH1 ARG A 34 1.388 5.651 2.912 1.00 1.00 N ATOM 524 NH2 ARG A 34 1.688 7.895 2.622 1.00 1.00 N ATOM 0 H ARG A 34 -4.034 6.866 -2.345 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.200 5.791 -2.526 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.595 8.344 -2.165 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.231 7.879 -0.600 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.608 7.370 -1.639 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.147 8.472 -0.357 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.706 6.439 0.961 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -0.001 5.418 -0.276 1.00 1.00 H new ATOM 0 HE ARG A 34 2.266 6.517 0.282 1.00 1.00 H new ATOM 0 HH11 ARG A 34 1.240 4.729 2.501 1.00 1.00 H new ATOM 0 HH12 ARG A 34 1.449 5.754 3.925 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.769 8.690 1.989 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.754 8.037 3.630 1.00 1.00 H new ATOM 538 N CYS A 35 -1.856 4.220 -0.632 1.00 1.00 N ATOM 539 CA CYS A 35 -2.307 3.271 0.423 1.00 1.00 C ATOM 540 C CYS A 35 -1.246 3.103 1.511 1.00 1.00 C ATOM 541 O CYS A 35 -0.107 3.488 1.343 1.00 1.00 O ATOM 542 CB CYS A 35 -2.599 1.957 -0.259 1.00 1.00 C ATOM 543 SG CYS A 35 -3.823 2.031 -1.587 1.00 1.00 S ATOM 0 H CYS A 35 -0.991 3.959 -1.105 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.198 3.652 0.921 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.668 1.563 -0.667 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.944 1.246 0.491 1.00 1.00 H new ATOM 548 N TYR A 36 -1.676 2.530 2.605 1.00 1.00 N ATOM 549 CA TYR A 36 -0.824 2.268 3.780 1.00 1.00 C ATOM 550 C TYR A 36 -0.760 0.747 4.006 1.00 1.00 C ATOM 551 O TYR A 36 -1.131 -0.020 3.137 1.00 1.00 O ATOM 552 CB TYR A 36 -1.480 3.007 4.923 1.00 1.00 C ATOM 553 CG TYR A 36 -1.151 4.513 4.872 1.00 1.00 C ATOM 554 CD1 TYR A 36 -1.615 5.318 3.847 1.00 1.00 C ATOM 555 CD2 TYR A 36 -0.376 5.088 5.861 1.00 1.00 C ATOM 556 CE1 TYR A 36 -1.314 6.659 3.811 1.00 1.00 C ATOM 557 CE2 TYR A 36 -0.073 6.434 5.824 1.00 1.00 C ATOM 558 CZ TYR A 36 -0.540 7.229 4.798 1.00 1.00 C ATOM 559 OH TYR A 36 -0.240 8.575 4.757 1.00 1.00 O ATOM 0 H TYR A 36 -2.640 2.220 2.726 1.00 1.00 H new ATOM 0 HA TYR A 36 0.205 2.609 3.667 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.560 2.866 4.879 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -1.142 2.590 5.872 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -2.222 4.887 3.064 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -0.004 4.478 6.671 1.00 1.00 H new ATOM 0 HE1 TYR A 36 -1.687 7.270 3.003 1.00 1.00 H new ATOM 0 HE2 TYR A 36 0.534 6.868 6.604 1.00 1.00 H new ATOM 0 HH TYR A 36 0.314 8.810 5.530 1.00 1.00 H new ATOM 569 N SER A 37 -0.289 0.365 5.166 1.00 1.00 N ATOM 570 CA SER A 37 -0.168 -1.081 5.530 1.00 1.00 C ATOM 571 C SER A 37 -1.137 -1.398 6.686 1.00 1.00 C ATOM 572 O SER A 37 -1.879 -2.352 6.527 1.00 1.00 O ATOM 573 CB SER A 37 1.282 -1.365 5.956 1.00 1.00 C ATOM 574 OG SER A 37 2.046 -1.051 4.800 1.00 1.00 O ATOM 575 OXT SER A 37 -1.083 -0.672 7.666 1.00 1.00 O ATOM 0 H SER A 37 0.024 1.009 5.893 1.00 1.00 H new ATOM 0 HA SER A 37 -0.422 -1.709 4.676 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.576 -0.751 6.808 1.00 1.00 H new ATOM 0 HB3 SER A 37 1.415 -2.406 6.252 1.00 1.00 H new ATOM 0 HG SER A 37 2.996 -1.203 4.985 1.00 1.00 H new TER 581 SER A 37