USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 295 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 27 HIS : no HD1:sc= 0.4 K(o=1,f=-3.1) USER MOD Set 1.2: A 33 ASN : amide:sc= 0.622 K(o=1,f=-3.1!) USER MOD Single : A 5 LYS NZ :NH3+ 171:sc= 0.355 (180deg=0.319) USER MOD Single : A 7 ASN : amide:sc= -0.326 X(o=-0.33,f=-0.63) USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.186 F(o=-0.85,f=-0.19) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -142:sc= 1.53 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0247) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.628 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 139:sc= 0.382 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N GLY A 2 25.291 13.768 35.139 1.00 0.00 N ATOM 11 CA GLY A 2 25.212 13.743 33.673 1.00 0.00 C ATOM 12 C GLY A 2 25.758 15.025 33.019 1.00 0.00 C ATOM 13 O GLY A 2 26.190 15.947 33.712 1.00 0.00 O ATOM 0 HA2 GLY A 2 25.771 12.885 33.299 1.00 0.00 H new ATOM 0 HA3 GLY A 2 24.174 13.603 33.373 1.00 0.00 H new ATOM 17 N CYS A 3 25.730 15.106 31.685 1.00 0.00 N ATOM 18 CA CYS A 3 26.192 16.257 30.901 1.00 0.00 C ATOM 19 C CYS A 3 25.412 16.422 29.580 1.00 0.00 C ATOM 20 O CYS A 3 24.927 15.450 28.987 1.00 0.00 O ATOM 21 CB CYS A 3 27.706 16.138 30.659 1.00 0.00 C ATOM 22 SG CYS A 3 28.250 14.772 29.591 1.00 0.00 S ATOM 0 H CYS A 3 25.374 14.348 31.102 1.00 0.00 H new ATOM 0 HA CYS A 3 25.995 17.162 31.476 1.00 0.00 H new ATOM 0 HB2 CYS A 3 28.056 17.073 30.222 1.00 0.00 H new ATOM 0 HB3 CYS A 3 28.199 16.033 31.625 1.00 0.00 H new ATOM 27 N ILE A 4 25.270 17.668 29.114 1.00 0.00 N ATOM 28 CA ILE A 4 24.620 18.014 27.836 1.00 0.00 C ATOM 29 C ILE A 4 25.585 17.761 26.658 1.00 0.00 C ATOM 30 O ILE A 4 26.746 18.171 26.700 1.00 0.00 O ATOM 31 CB ILE A 4 24.088 19.466 27.888 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.072 19.713 29.028 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.486 19.901 26.543 1.00 0.00 C ATOM 34 CD1 ILE A 4 21.781 18.883 28.983 1.00 0.00 C ATOM 0 H ILE A 4 25.610 18.484 29.623 1.00 0.00 H new ATOM 0 HA ILE A 4 23.757 17.369 27.672 1.00 0.00 H new ATOM 0 HB ILE A 4 24.962 20.081 28.101 1.00 0.00 H new ATOM 0 HG12 ILE A 4 23.570 19.519 29.978 1.00 0.00 H new ATOM 0 HG13 ILE A 4 22.800 20.769 29.021 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.124 20.926 26.621 1.00 0.00 H new ATOM 0 HG22 ILE A 4 24.250 19.844 25.767 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.657 19.242 26.285 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.150 19.145 29.833 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.246 19.092 28.056 1.00 0.00 H new ATOM 0 HD13 ILE A 4 22.029 17.822 29.028 1.00 0.00 H new ATOM 46 N LYS A 5 25.126 17.057 25.617 1.00 0.00 N ATOM 47 CA LYS A 5 25.968 16.600 24.491 1.00 0.00 C ATOM 48 C LYS A 5 26.168 17.669 23.395 1.00 0.00 C ATOM 49 O LYS A 5 25.558 18.740 23.404 1.00 0.00 O ATOM 50 CB LYS A 5 25.425 15.269 23.923 1.00 0.00 C ATOM 51 CG LYS A 5 25.528 14.063 24.879 1.00 0.00 C ATOM 52 CD LYS A 5 24.347 13.941 25.855 1.00 0.00 C ATOM 53 CE LYS A 5 24.415 12.674 26.716 1.00 0.00 C ATOM 54 NZ LYS A 5 25.526 12.709 27.697 1.00 0.00 N1+ ATOM 0 H LYS A 5 24.148 16.782 25.526 1.00 0.00 H new ATOM 0 HA LYS A 5 26.967 16.423 24.890 1.00 0.00 H new ATOM 0 HB2 LYS A 5 24.379 15.408 23.649 1.00 0.00 H new ATOM 0 HB3 LYS A 5 25.966 15.034 23.007 1.00 0.00 H new ATOM 0 HG2 LYS A 5 25.596 13.149 24.289 1.00 0.00 H new ATOM 0 HG3 LYS A 5 26.453 14.143 25.451 1.00 0.00 H new ATOM 0 HD2 LYS A 5 24.327 14.816 26.505 1.00 0.00 H new ATOM 0 HD3 LYS A 5 23.414 13.942 25.291 1.00 0.00 H new ATOM 0 HE2 LYS A 5 23.471 12.549 27.246 1.00 0.00 H new ATOM 0 HE3 LYS A 5 24.534 11.805 26.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 25.437 11.906 28.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 26.435 12.647 27.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 25.487 13.599 28.234 1.00 0.00 H new ATOM 68 N TRP A 6 27.060 17.384 22.445 1.00 0.00 N ATOM 69 CA TRP A 6 27.395 18.281 21.333 1.00 0.00 C ATOM 70 C TRP A 6 26.176 18.652 20.466 1.00 0.00 C ATOM 71 O TRP A 6 25.306 17.823 20.190 1.00 0.00 O ATOM 72 CB TRP A 6 28.501 17.636 20.490 1.00 0.00 C ATOM 73 CG TRP A 6 28.942 18.414 19.287 1.00 0.00 C ATOM 74 CD1 TRP A 6 28.695 18.070 18.004 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.741 19.639 19.217 1.00 0.00 C ATOM 76 NE1 TRP A 6 29.276 18.984 17.150 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.956 19.959 17.842 1.00 0.00 C ATOM 78 CE3 TRP A 6 30.328 20.496 20.170 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.733 21.058 17.441 1.00 0.00 C ATOM 80 CZ3 TRP A 6 31.115 21.599 19.778 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.326 21.874 18.415 1.00 0.00 C ATOM 0 H TRP A 6 27.581 16.507 22.425 1.00 0.00 H new ATOM 0 HA TRP A 6 27.749 19.222 21.755 1.00 0.00 H new ATOM 0 HB2 TRP A 6 29.368 17.469 21.129 1.00 0.00 H new ATOM 0 HB3 TRP A 6 28.155 16.657 20.159 1.00 0.00 H new ATOM 0 HD1 TRP A 6 28.126 17.206 17.693 1.00 0.00 H new ATOM 0 HE1 TRP A 6 29.210 18.942 16.133 1.00 0.00 H new ATOM 0 HE3 TRP A 6 30.172 20.304 21.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 30.873 21.273 16.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 31.558 22.236 20.529 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.942 22.710 18.120 1.00 0.00 H new ATOM 92 N ASN A 7 26.148 19.908 20.014 1.00 0.00 N ATOM 93 CA ASN A 7 25.093 20.536 19.210 1.00 0.00 C ATOM 94 C ASN A 7 23.729 20.722 19.923 1.00 0.00 C ATOM 95 O ASN A 7 22.760 21.151 19.290 1.00 0.00 O ATOM 96 CB ASN A 7 25.015 19.851 17.828 1.00 0.00 C ATOM 97 CG ASN A 7 24.683 20.815 16.704 1.00 0.00 C ATOM 98 OD1 ASN A 7 25.471 21.682 16.350 1.00 0.00 O ATOM 99 ND2 ASN A 7 23.534 20.704 16.089 1.00 0.00 N ATOM 0 H ASN A 7 26.910 20.556 20.212 1.00 0.00 H new ATOM 0 HA ASN A 7 25.385 21.574 19.054 1.00 0.00 H new ATOM 0 HB2 ASN A 7 25.968 19.368 17.614 1.00 0.00 H new ATOM 0 HB3 ASN A 7 24.260 19.066 17.860 1.00 0.00 H new ATOM 0 HD21 ASN A 7 23.302 21.336 15.323 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.870 19.985 16.376 1.00 0.00 H new ATOM 106 N HIS A 8 23.631 20.455 21.235 1.00 0.00 N ATOM 107 CA HIS A 8 22.421 20.672 22.047 1.00 0.00 C ATOM 108 C HIS A 8 22.337 22.095 22.643 1.00 0.00 C ATOM 109 O HIS A 8 23.344 22.796 22.780 1.00 0.00 O ATOM 110 CB HIS A 8 22.336 19.619 23.165 1.00 0.00 C ATOM 111 CG HIS A 8 22.211 18.167 22.745 1.00 0.00 C ATOM 112 ND1 HIS A 8 22.149 17.663 21.481 1.00 0.00 N flip ATOM 113 CD2 HIS A 8 22.093 17.101 23.643 1.00 0.00 C flip ATOM 114 CE1 HIS A 8 22.014 16.302 21.598 1.00 0.00 C flip ATOM 115 NE2 HIS A 8 21.978 15.986 22.897 1.00 0.00 N flip ATOM 0 H HIS A 8 24.408 20.073 21.774 1.00 0.00 H new ATOM 0 HA HIS A 8 21.569 20.565 21.375 1.00 0.00 H new ATOM 0 HB2 HIS A 8 23.226 19.715 23.787 1.00 0.00 H new ATOM 0 HB3 HIS A 8 21.480 19.863 23.794 1.00 0.00 H new ATOM 0 HD2 HIS A 8 22.094 17.161 24.721 1.00 0.00 H new ATOM 0 HE1 HIS A 8 21.948 15.603 20.778 1.00 0.00 H new ATOM 0 HE2 HIS A 8 21.878 15.041 23.267 1.00 0.00 H new ATOM 123 N SER A 9 21.122 22.519 23.009 1.00 0.00 N ATOM 124 CA SER A 9 20.830 23.832 23.620 1.00 0.00 C ATOM 125 C SER A 9 21.440 24.017 25.019 1.00 0.00 C ATOM 126 O SER A 9 21.299 23.154 25.891 1.00 0.00 O ATOM 127 CB SER A 9 19.315 24.039 23.700 1.00 0.00 C ATOM 128 OG SER A 9 18.991 25.307 24.251 1.00 0.00 O ATOM 0 H SER A 9 20.287 21.946 22.887 1.00 0.00 H new ATOM 0 HA SER A 9 21.295 24.577 22.974 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.882 23.953 22.703 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.871 23.252 24.310 1.00 0.00 H new ATOM 0 HG SER A 9 18.017 25.409 24.287 1.00 0.00 H new ATOM 134 N CYS A 10 22.044 25.187 25.253 1.00 0.00 N ATOM 135 CA CYS A 10 22.667 25.626 26.513 1.00 0.00 C ATOM 136 C CYS A 10 21.889 26.761 27.228 1.00 0.00 C ATOM 137 O CYS A 10 22.196 27.118 28.368 1.00 0.00 O ATOM 138 CB CYS A 10 24.117 26.019 26.171 1.00 0.00 C ATOM 139 SG CYS A 10 25.119 26.744 27.500 1.00 0.00 S ATOM 0 H CYS A 10 22.117 25.898 24.526 1.00 0.00 H new ATOM 0 HA CYS A 10 22.648 24.814 27.240 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.631 25.129 25.808 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.088 26.729 25.345 1.00 0.00 H new ATOM 144 N GLN A 11 20.871 27.350 26.586 1.00 0.00 N ATOM 145 CA GLN A 11 20.180 28.556 27.070 1.00 0.00 C ATOM 146 C GLN A 11 19.466 28.408 28.437 1.00 0.00 C ATOM 147 O GLN A 11 19.292 29.418 29.127 1.00 0.00 O ATOM 148 CB GLN A 11 19.190 29.003 25.970 1.00 0.00 C ATOM 149 CG GLN A 11 18.339 30.249 26.291 1.00 0.00 C ATOM 150 CD GLN A 11 19.123 31.552 26.470 1.00 0.00 C ATOM 151 OE1 GLN A 11 20.320 31.658 26.229 1.00 0.00 O ATOM 152 NE2 GLN A 11 18.474 32.606 26.902 1.00 0.00 N ATOM 0 H GLN A 11 20.498 26.999 25.704 1.00 0.00 H new ATOM 0 HA GLN A 11 20.942 29.311 27.261 1.00 0.00 H new ATOM 0 HB2 GLN A 11 19.755 29.198 25.058 1.00 0.00 H new ATOM 0 HB3 GLN A 11 18.517 28.173 25.756 1.00 0.00 H new ATOM 0 HG2 GLN A 11 17.613 30.389 25.490 1.00 0.00 H new ATOM 0 HG3 GLN A 11 17.774 30.057 27.203 1.00 0.00 H new ATOM 0 HE21 GLN A 11 17.477 32.542 27.109 1.00 0.00 H new ATOM 0 HE22 GLN A 11 18.966 33.490 27.031 1.00 0.00 H new ATOM 161 N THR A 12 19.056 27.197 28.830 1.00 0.00 N ATOM 162 CA THR A 12 18.161 26.939 29.986 1.00 0.00 C ATOM 163 C THR A 12 18.588 25.790 30.910 1.00 0.00 C ATOM 164 O THR A 12 18.022 25.641 31.995 1.00 0.00 O ATOM 165 CB THR A 12 16.726 26.663 29.497 1.00 0.00 C ATOM 166 OG1 THR A 12 16.677 25.483 28.723 1.00 0.00 O ATOM 167 CG2 THR A 12 16.173 27.771 28.605 1.00 0.00 C ATOM 0 H THR A 12 19.338 26.343 28.349 1.00 0.00 H new ATOM 0 HA THR A 12 18.222 27.849 30.583 1.00 0.00 H new ATOM 0 HB THR A 12 16.130 26.586 30.406 1.00 0.00 H new ATOM 0 HG1 THR A 12 15.757 25.326 28.424 1.00 0.00 H new ATOM 0 HG21 THR A 12 15.160 27.516 28.294 1.00 0.00 H new ATOM 0 HG22 THR A 12 16.158 28.710 29.158 1.00 0.00 H new ATOM 0 HG23 THR A 12 16.806 27.879 27.724 1.00 0.00 H new ATOM 175 N THR A 13 19.565 24.970 30.507 1.00 0.00 N ATOM 176 CA THR A 13 20.030 23.798 31.269 1.00 0.00 C ATOM 177 C THR A 13 20.504 24.140 32.687 1.00 0.00 C ATOM 178 O THR A 13 21.151 25.167 32.908 1.00 0.00 O ATOM 179 CB THR A 13 21.127 23.025 30.511 1.00 0.00 C ATOM 180 OG1 THR A 13 21.502 21.902 31.271 1.00 0.00 O ATOM 181 CG2 THR A 13 22.404 23.828 30.252 1.00 0.00 C ATOM 0 H THR A 13 20.065 25.101 29.628 1.00 0.00 H new ATOM 0 HA THR A 13 19.155 23.157 31.374 1.00 0.00 H new ATOM 0 HB THR A 13 20.691 22.770 29.545 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.470 21.766 31.198 1.00 0.00 H new ATOM 0 HG21 THR A 13 23.121 23.208 29.714 1.00 0.00 H new ATOM 0 HG22 THR A 13 22.166 24.708 29.654 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.836 24.141 31.203 1.00 0.00 H new ATOM 189 N THR A 14 20.211 23.253 33.644 1.00 0.00 N ATOM 190 CA THR A 14 20.724 23.305 35.029 1.00 0.00 C ATOM 191 C THR A 14 22.088 22.630 35.206 1.00 0.00 C ATOM 192 O THR A 14 22.676 22.697 36.292 1.00 0.00 O ATOM 193 CB THR A 14 19.751 22.648 36.021 1.00 0.00 C ATOM 194 OG1 THR A 14 19.600 21.274 35.737 1.00 0.00 O ATOM 195 CG2 THR A 14 18.363 23.289 36.015 1.00 0.00 C ATOM 0 H THR A 14 19.595 22.457 33.479 1.00 0.00 H new ATOM 0 HA THR A 14 20.830 24.370 35.237 1.00 0.00 H new ATOM 0 HB THR A 14 20.193 22.795 37.006 1.00 0.00 H new ATOM 0 HG1 THR A 14 18.978 20.873 36.380 1.00 0.00 H new ATOM 0 HG21 THR A 14 17.724 22.780 36.736 1.00 0.00 H new ATOM 0 HG22 THR A 14 18.447 24.342 36.284 1.00 0.00 H new ATOM 0 HG23 THR A 14 17.927 23.203 35.020 1.00 0.00 H new ATOM 203 N LEU A 15 22.618 21.976 34.168 1.00 0.00 N ATOM 204 CA LEU A 15 23.868 21.212 34.208 1.00 0.00 C ATOM 205 C LEU A 15 24.678 21.389 32.915 1.00 0.00 C ATOM 206 O LEU A 15 24.121 21.561 31.829 1.00 0.00 O ATOM 207 CB LEU A 15 23.572 19.743 34.565 1.00 0.00 C ATOM 208 CG LEU A 15 22.695 18.983 33.546 1.00 0.00 C ATOM 209 CD1 LEU A 15 23.534 18.128 32.599 1.00 0.00 C ATOM 210 CD2 LEU A 15 21.729 18.051 34.281 1.00 0.00 C ATOM 0 H LEU A 15 22.175 21.963 33.249 1.00 0.00 H new ATOM 0 HA LEU A 15 24.509 21.605 34.997 1.00 0.00 H new ATOM 0 HB2 LEU A 15 24.519 19.214 34.671 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.080 19.714 35.537 1.00 0.00 H new ATOM 0 HG LEU A 15 22.156 19.734 32.969 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.878 17.610 31.899 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.223 18.767 32.047 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.100 17.396 33.175 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.114 17.519 33.555 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.296 17.332 34.873 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.088 18.637 34.939 1.00 0.00 H new ATOM 222 N LYS A 16 26.003 21.377 33.058 1.00 0.00 N ATOM 223 CA LYS A 16 26.955 21.753 32.009 1.00 0.00 C ATOM 224 C LYS A 16 27.030 20.768 30.839 1.00 0.00 C ATOM 225 O LYS A 16 26.682 19.586 30.938 1.00 0.00 O ATOM 226 CB LYS A 16 28.350 21.952 32.626 1.00 0.00 C ATOM 227 CG LYS A 16 28.404 23.169 33.566 1.00 0.00 C ATOM 228 CD LYS A 16 29.803 23.378 34.170 1.00 0.00 C ATOM 229 CE LYS A 16 30.262 22.221 35.071 1.00 0.00 C ATOM 230 NZ LYS A 16 29.417 22.097 36.280 1.00 0.00 N1+ ATOM 0 H LYS A 16 26.457 21.099 33.928 1.00 0.00 H new ATOM 0 HA LYS A 16 26.584 22.685 31.582 1.00 0.00 H new ATOM 0 HB2 LYS A 16 28.632 21.056 33.179 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.083 22.078 31.829 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.111 24.063 33.016 1.00 0.00 H new ATOM 0 HG3 LYS A 16 27.680 23.037 34.370 1.00 0.00 H new ATOM 0 HD2 LYS A 16 30.523 23.506 33.362 1.00 0.00 H new ATOM 0 HD3 LYS A 16 29.806 24.302 34.749 1.00 0.00 H new ATOM 0 HE2 LYS A 16 30.231 21.288 34.508 1.00 0.00 H new ATOM 0 HE3 LYS A 16 31.299 22.380 35.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 29.808 21.362 36.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 29.399 23.006 36.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 28.449 21.836 36.002 1.00 0.00 H new ATOM 244 N CYS A 17 27.550 21.264 29.722 1.00 0.00 N ATOM 245 CA CYS A 17 27.925 20.431 28.584 1.00 0.00 C ATOM 246 C CYS A 17 29.122 19.510 28.897 1.00 0.00 C ATOM 247 O CYS A 17 29.906 19.748 29.825 1.00 0.00 O ATOM 248 CB CYS A 17 28.126 21.304 27.340 1.00 0.00 C ATOM 249 SG CYS A 17 26.553 21.946 26.703 1.00 0.00 S ATOM 0 H CYS A 17 27.724 22.259 29.579 1.00 0.00 H new ATOM 0 HA CYS A 17 27.105 19.746 28.368 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.786 22.137 27.584 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.621 20.721 26.564 1.00 0.00 H new ATOM 254 N CYS A 18 29.232 18.424 28.128 1.00 0.00 N ATOM 255 CA CYS A 18 30.261 17.387 28.265 1.00 0.00 C ATOM 256 C CYS A 18 31.692 17.904 27.960 1.00 0.00 C ATOM 257 O CYS A 18 31.906 19.102 27.760 1.00 0.00 O ATOM 258 CB CYS A 18 29.851 16.196 27.379 1.00 0.00 C ATOM 259 SG CYS A 18 28.191 15.502 27.686 1.00 0.00 S ATOM 0 H CYS A 18 28.583 18.235 27.364 1.00 0.00 H new ATOM 0 HA CYS A 18 30.316 17.067 29.305 1.00 0.00 H new ATOM 0 HB2 CYS A 18 29.905 16.509 26.336 1.00 0.00 H new ATOM 0 HB3 CYS A 18 30.585 15.401 27.511 1.00 0.00 H new ATOM 264 N GLY A 19 32.682 17.004 27.959 1.00 0.00 N ATOM 265 CA GLY A 19 34.103 17.304 27.730 1.00 0.00 C ATOM 266 C GLY A 19 34.454 17.772 26.307 1.00 0.00 C ATOM 267 O GLY A 19 33.935 18.781 25.831 1.00 0.00 O ATOM 0 H GLY A 19 32.512 16.012 28.123 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.413 18.075 28.435 1.00 0.00 H new ATOM 0 HA3 GLY A 19 34.687 16.412 27.956 1.00 0.00 H new ATOM 271 N LYS A 20 35.394 17.086 25.641 1.00 0.00 N ATOM 272 CA LYS A 20 35.892 17.378 24.275 1.00 0.00 C ATOM 273 C LYS A 20 36.197 18.868 23.991 1.00 0.00 C ATOM 274 O LYS A 20 36.077 19.337 22.859 1.00 0.00 O ATOM 275 CB LYS A 20 34.932 16.771 23.234 1.00 0.00 C ATOM 276 CG LYS A 20 34.931 15.233 23.115 1.00 0.00 C ATOM 277 CD LYS A 20 36.215 14.664 22.479 1.00 0.00 C ATOM 278 CE LYS A 20 36.102 13.140 22.285 1.00 0.00 C ATOM 279 NZ LYS A 20 37.386 12.546 21.836 1.00 0.00 N1+ ATOM 0 H LYS A 20 35.853 16.274 26.053 1.00 0.00 H new ATOM 0 HA LYS A 20 36.869 16.901 24.196 1.00 0.00 H new ATOM 0 HB2 LYS A 20 33.919 17.096 23.473 1.00 0.00 H new ATOM 0 HB3 LYS A 20 35.178 17.189 22.258 1.00 0.00 H new ATOM 0 HG2 LYS A 20 34.804 14.800 24.107 1.00 0.00 H new ATOM 0 HG3 LYS A 20 34.072 14.923 22.520 1.00 0.00 H new ATOM 0 HD2 LYS A 20 36.394 15.145 21.517 1.00 0.00 H new ATOM 0 HD3 LYS A 20 37.072 14.892 23.113 1.00 0.00 H new ATOM 0 HE2 LYS A 20 35.795 12.676 23.222 1.00 0.00 H new ATOM 0 HE3 LYS A 20 35.325 12.923 21.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 37.271 11.519 21.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 37.667 12.971 20.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 38.122 12.731 22.547 1.00 0.00 H new ATOM 293 N CYS A 21 36.630 19.612 25.003 1.00 0.00 N ATOM 294 CA CYS A 21 36.929 21.056 24.968 1.00 0.00 C ATOM 295 C CYS A 21 35.713 21.990 24.679 1.00 0.00 C ATOM 296 O CYS A 21 35.883 23.168 24.351 1.00 0.00 O ATOM 297 CB CYS A 21 38.141 21.270 24.043 1.00 0.00 C ATOM 298 SG CYS A 21 38.921 22.896 24.044 1.00 0.00 S ATOM 0 H CYS A 21 36.794 19.210 25.926 1.00 0.00 H new ATOM 0 HA CYS A 21 37.187 21.376 25.978 1.00 0.00 H new ATOM 0 HB2 CYS A 21 38.900 20.534 24.309 1.00 0.00 H new ATOM 0 HB3 CYS A 21 37.827 21.049 23.023 1.00 0.00 H new ATOM 0 HG CYS A 21 39.921 22.898 23.213 1.00 0.00 H new ATOM 303 N VAL A 22 34.475 21.488 24.793 1.00 0.00 N ATOM 304 CA VAL A 22 33.233 22.174 24.370 1.00 0.00 C ATOM 305 C VAL A 22 32.860 23.383 25.249 1.00 0.00 C ATOM 306 O VAL A 22 33.069 23.353 26.469 1.00 0.00 O ATOM 307 CB VAL A 22 32.072 21.156 24.286 1.00 0.00 C ATOM 308 CG1 VAL A 22 30.712 21.779 23.938 1.00 0.00 C ATOM 309 CG2 VAL A 22 32.364 20.102 23.208 1.00 0.00 C ATOM 0 H VAL A 22 34.299 20.566 25.193 1.00 0.00 H new ATOM 0 HA VAL A 22 33.423 22.590 23.380 1.00 0.00 H new ATOM 0 HB VAL A 22 32.009 20.725 25.285 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.953 20.998 23.899 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.441 22.510 24.700 1.00 0.00 H new ATOM 0 HG13 VAL A 22 30.775 22.272 22.968 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.538 19.392 23.160 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.478 20.592 22.241 1.00 0.00 H new ATOM 0 HG23 VAL A 22 33.284 19.572 23.457 1.00 0.00 H new ATOM 319 N VAL A 23 32.278 24.420 24.626 1.00 0.00 N ATOM 320 CA VAL A 23 31.673 25.627 25.236 1.00 0.00 C ATOM 321 C VAL A 23 30.389 26.065 24.500 1.00 0.00 C ATOM 322 O VAL A 23 30.133 25.659 23.361 1.00 0.00 O ATOM 323 CB VAL A 23 32.662 26.815 25.290 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.908 26.497 26.117 1.00 0.00 C ATOM 325 CG2 VAL A 23 33.114 27.306 23.909 1.00 0.00 C ATOM 0 H VAL A 23 32.210 24.444 23.609 1.00 0.00 H new ATOM 0 HA VAL A 23 31.415 25.344 26.256 1.00 0.00 H new ATOM 0 HB VAL A 23 32.091 27.611 25.769 1.00 0.00 H new ATOM 0 HG11 VAL A 23 34.571 27.362 26.124 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.615 26.256 27.139 1.00 0.00 H new ATOM 0 HG13 VAL A 23 34.428 25.645 25.678 1.00 0.00 H new ATOM 0 HG21 VAL A 23 33.806 28.140 24.028 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.612 26.494 23.379 1.00 0.00 H new ATOM 0 HG23 VAL A 23 32.246 27.633 23.337 1.00 0.00 H new ATOM 335 N CYS A 24 29.577 26.908 25.145 1.00 0.00 N ATOM 336 CA CYS A 24 28.346 27.487 24.612 1.00 0.00 C ATOM 337 C CYS A 24 28.600 28.745 23.762 1.00 0.00 C ATOM 338 O CYS A 24 29.437 29.582 24.112 1.00 0.00 O ATOM 339 CB CYS A 24 27.426 27.838 25.791 1.00 0.00 C ATOM 340 SG CYS A 24 27.044 26.459 26.902 1.00 0.00 S ATOM 0 H CYS A 24 29.772 27.218 26.097 1.00 0.00 H new ATOM 0 HA CYS A 24 27.883 26.751 23.955 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.892 28.634 26.372 1.00 0.00 H new ATOM 0 HB3 CYS A 24 26.491 28.237 25.397 1.00 0.00 H new ATOM 345 N TYR A 25 27.808 28.940 22.706 1.00 0.00 N ATOM 346 CA TYR A 25 27.811 30.141 21.855 1.00 0.00 C ATOM 347 C TYR A 25 26.398 30.510 21.375 1.00 0.00 C ATOM 348 O TYR A 25 25.564 29.630 21.147 1.00 0.00 O ATOM 349 CB TYR A 25 28.779 29.920 20.683 1.00 0.00 C ATOM 350 CG TYR A 25 28.765 30.997 19.608 1.00 0.00 C ATOM 351 CD1 TYR A 25 29.237 32.293 19.896 1.00 0.00 C ATOM 352 CD2 TYR A 25 28.281 30.702 18.318 1.00 0.00 C ATOM 353 CE1 TYR A 25 29.199 33.302 18.910 1.00 0.00 C ATOM 354 CE2 TYR A 25 28.267 31.699 17.323 1.00 0.00 C ATOM 355 CZ TYR A 25 28.712 33.005 17.619 1.00 0.00 C ATOM 356 OH TYR A 25 28.715 33.950 16.640 1.00 0.00 O ATOM 0 H TYR A 25 27.123 28.246 22.406 1.00 0.00 H new ATOM 0 HA TYR A 25 28.155 30.992 22.443 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.791 29.841 21.081 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.545 28.963 20.217 1.00 0.00 H new ATOM 0 HD1 TYR A 25 29.630 32.516 20.877 1.00 0.00 H new ATOM 0 HD2 TYR A 25 27.920 29.710 18.092 1.00 0.00 H new ATOM 0 HE1 TYR A 25 29.542 34.299 19.143 1.00 0.00 H new ATOM 0 HE2 TYR A 25 27.914 31.463 16.330 1.00 0.00 H new ATOM 0 HH TYR A 25 28.345 33.569 15.816 1.00 0.00 H new ATOM 366 N CYS A 26 26.136 31.809 21.212 1.00 0.00 N ATOM 367 CA CYS A 26 24.867 32.367 20.734 1.00 0.00 C ATOM 368 C CYS A 26 25.055 33.055 19.367 1.00 0.00 C ATOM 369 O CYS A 26 25.967 33.871 19.220 1.00 0.00 O ATOM 370 CB CYS A 26 24.351 33.376 21.771 1.00 0.00 C ATOM 371 SG CYS A 26 24.167 32.787 23.481 1.00 0.00 S ATOM 0 H CYS A 26 26.828 32.529 21.417 1.00 0.00 H new ATOM 0 HA CYS A 26 24.142 31.563 20.607 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.029 34.230 21.779 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.381 33.742 21.433 1.00 0.00 H new ATOM 376 N HIS A 27 24.175 32.788 18.391 1.00 0.00 N ATOM 377 CA HIS A 27 24.202 33.403 17.045 1.00 0.00 C ATOM 378 C HIS A 27 24.187 34.937 17.048 1.00 0.00 C ATOM 379 O HIS A 27 24.794 35.545 16.163 1.00 0.00 O ATOM 380 CB HIS A 27 22.984 32.926 16.234 1.00 0.00 C ATOM 381 CG HIS A 27 22.923 31.467 15.864 1.00 0.00 C ATOM 382 ND1 HIS A 27 21.832 30.874 15.226 1.00 0.00 N ATOM 383 CD2 HIS A 27 23.888 30.519 16.057 1.00 0.00 C ATOM 384 CE1 HIS A 27 22.158 29.583 15.062 1.00 0.00 C ATOM 385 NE2 HIS A 27 23.380 29.339 15.561 1.00 0.00 N ATOM 0 H HIS A 27 23.408 32.127 18.512 1.00 0.00 H new ATOM 0 HA HIS A 27 25.146 33.087 16.602 1.00 0.00 H new ATOM 0 HB2 HIS A 27 22.086 33.167 16.803 1.00 0.00 H new ATOM 0 HB3 HIS A 27 22.944 33.508 15.314 1.00 0.00 H new ATOM 0 HD2 HIS A 27 24.858 30.666 16.509 1.00 0.00 H new ATOM 0 HE1 HIS A 27 21.526 28.843 14.594 1.00 0.00 H new ATOM 0 HE2 HIS A 27 23.852 28.435 15.571 1.00 0.00 H new ATOM 393 N THR A 28 23.504 35.556 18.017 1.00 0.00 N ATOM 394 CA THR A 28 23.518 37.005 18.301 1.00 0.00 C ATOM 395 C THR A 28 23.362 37.255 19.812 1.00 0.00 C ATOM 396 O THR A 28 22.745 36.435 20.501 1.00 0.00 O ATOM 397 CB THR A 28 22.399 37.765 17.559 1.00 0.00 C ATOM 398 OG1 THR A 28 21.139 37.382 18.048 1.00 0.00 O ATOM 399 CG2 THR A 28 22.369 37.588 16.041 1.00 0.00 C ATOM 0 H THR A 28 22.898 35.042 18.656 1.00 0.00 H new ATOM 0 HA THR A 28 24.478 37.380 17.947 1.00 0.00 H new ATOM 0 HB THR A 28 22.627 38.813 17.754 1.00 0.00 H new ATOM 0 HG1 THR A 28 20.563 38.171 18.122 1.00 0.00 H new ATOM 0 HG21 THR A 28 21.544 38.165 15.624 1.00 0.00 H new ATOM 0 HG22 THR A 28 23.309 37.938 15.615 1.00 0.00 H new ATOM 0 HG23 THR A 28 22.232 36.534 15.800 1.00 0.00 H new ATOM 407 N PRO A 29 23.848 38.387 20.360 1.00 0.00 N ATOM 408 CA PRO A 29 23.738 38.678 21.794 1.00 0.00 C ATOM 409 C PRO A 29 22.311 39.018 22.273 1.00 0.00 C ATOM 410 O PRO A 29 22.094 39.066 23.488 1.00 0.00 O ATOM 411 CB PRO A 29 24.732 39.815 22.054 1.00 0.00 C ATOM 412 CG PRO A 29 24.835 40.527 20.708 1.00 0.00 C ATOM 413 CD PRO A 29 24.669 39.396 19.697 1.00 0.00 C ATOM 0 HA PRO A 29 23.973 37.786 22.375 1.00 0.00 H new ATOM 0 HB2 PRO A 29 24.376 40.487 22.835 1.00 0.00 H new ATOM 0 HB3 PRO A 29 25.700 39.433 22.379 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.060 41.285 20.594 1.00 0.00 H new ATOM 0 HG3 PRO A 29 25.794 41.032 20.593 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.189 39.753 18.786 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.636 38.985 19.408 1.00 0.00 H new ATOM 421 N TRP A 30 21.341 39.236 21.371 1.00 0.00 N ATOM 422 CA TRP A 30 19.908 39.368 21.695 1.00 0.00 C ATOM 423 C TRP A 30 19.080 38.095 21.428 1.00 0.00 C ATOM 424 O TRP A 30 18.073 37.878 22.107 1.00 0.00 O ATOM 425 CB TRP A 30 19.302 40.567 20.947 1.00 0.00 C ATOM 426 CG TRP A 30 19.466 40.572 19.458 1.00 0.00 C ATOM 427 CD1 TRP A 30 18.612 40.023 18.556 1.00 0.00 C ATOM 428 CD2 TRP A 30 20.571 41.109 18.679 1.00 0.00 C ATOM 429 NE1 TRP A 30 19.124 40.177 17.284 1.00 0.00 N ATOM 430 CE2 TRP A 30 20.351 40.817 17.299 1.00 0.00 C ATOM 431 CE3 TRP A 30 21.746 41.838 18.999 1.00 0.00 C ATOM 432 CZ2 TRP A 30 21.258 41.180 16.306 1.00 0.00 C ATOM 433 CZ3 TRP A 30 22.659 42.216 18.002 1.00 0.00 C ATOM 434 CH2 TRP A 30 22.429 41.880 16.656 1.00 0.00 C ATOM 0 H TRP A 30 21.533 39.328 20.374 1.00 0.00 H new ATOM 0 HA TRP A 30 19.859 39.534 22.771 1.00 0.00 H new ATOM 0 HB2 TRP A 30 18.237 40.609 21.174 1.00 0.00 H new ATOM 0 HB3 TRP A 30 19.749 41.479 21.343 1.00 0.00 H new ATOM 0 HD1 TRP A 30 17.676 39.540 18.797 1.00 0.00 H new ATOM 0 HE1 TRP A 30 18.655 39.858 16.436 1.00 0.00 H new ATOM 0 HE3 TRP A 30 21.941 42.106 20.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 21.064 40.926 15.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 23.546 42.770 18.271 1.00 0.00 H new ATOM 0 HH2 TRP A 30 23.145 42.157 15.896 1.00 0.00 H new ATOM 445 N GLY A 31 19.477 37.250 20.470 1.00 0.00 N ATOM 446 CA GLY A 31 18.738 36.042 20.083 1.00 0.00 C ATOM 447 C GLY A 31 18.633 35.015 21.215 1.00 0.00 C ATOM 448 O GLY A 31 19.605 34.751 21.932 1.00 0.00 O ATOM 0 H GLY A 31 20.333 37.388 19.933 1.00 0.00 H new ATOM 0 HA2 GLY A 31 17.735 36.324 19.762 1.00 0.00 H new ATOM 0 HA3 GLY A 31 19.230 35.581 19.226 1.00 0.00 H new ATOM 452 N THR A 32 17.445 34.437 21.410 1.00 0.00 N ATOM 453 CA THR A 32 17.132 33.541 22.550 1.00 0.00 C ATOM 454 C THR A 32 17.529 32.072 22.321 1.00 0.00 C ATOM 455 O THR A 32 17.229 31.218 23.155 1.00 0.00 O ATOM 456 CB THR A 32 15.656 33.659 22.961 1.00 0.00 C ATOM 457 OG1 THR A 32 14.793 33.175 21.945 1.00 0.00 O ATOM 458 CG2 THR A 32 15.274 35.113 23.233 1.00 0.00 C ATOM 0 H THR A 32 16.656 34.574 20.778 1.00 0.00 H new ATOM 0 HA THR A 32 17.755 33.888 23.374 1.00 0.00 H new ATOM 0 HB THR A 32 15.542 33.060 23.865 1.00 0.00 H new ATOM 0 HG1 THR A 32 13.862 33.262 22.238 1.00 0.00 H new ATOM 0 HG21 THR A 32 14.224 35.166 23.522 1.00 0.00 H new ATOM 0 HG22 THR A 32 15.892 35.507 24.040 1.00 0.00 H new ATOM 0 HG23 THR A 32 15.433 35.706 22.332 1.00 0.00 H new ATOM 466 N ASN A 33 18.222 31.760 21.218 1.00 0.00 N ATOM 467 CA ASN A 33 18.837 30.459 20.941 1.00 0.00 C ATOM 468 C ASN A 33 20.358 30.478 21.214 1.00 0.00 C ATOM 469 O ASN A 33 21.069 31.346 20.696 1.00 0.00 O ATOM 470 CB ASN A 33 18.505 30.063 19.491 1.00 0.00 C ATOM 471 CG ASN A 33 19.138 30.970 18.443 1.00 0.00 C ATOM 472 OD1 ASN A 33 19.017 32.185 18.464 1.00 0.00 O ATOM 473 ND2 ASN A 33 19.847 30.413 17.498 1.00 0.00 N ATOM 0 H ASN A 33 18.374 32.433 20.467 1.00 0.00 H new ATOM 0 HA ASN A 33 18.429 29.707 21.616 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.837 29.039 19.319 1.00 0.00 H new ATOM 0 HB3 ASN A 33 17.423 30.073 19.361 1.00 0.00 H new ATOM 0 HD21 ASN A 33 20.293 30.992 16.787 1.00 0.00 H new ATOM 0 HD22 ASN A 33 19.954 29.399 17.471 1.00 0.00 H new ATOM 480 N CYS A 34 20.868 29.515 21.987 1.00 0.00 N ATOM 481 CA CYS A 34 22.290 29.374 22.347 1.00 0.00 C ATOM 482 C CYS A 34 22.642 27.881 22.498 1.00 0.00 C ATOM 483 O CYS A 34 21.936 27.149 23.196 1.00 0.00 O ATOM 484 CB CYS A 34 22.588 30.146 23.643 1.00 0.00 C ATOM 485 SG CYS A 34 22.313 31.940 23.597 1.00 0.00 S ATOM 0 H CYS A 34 20.285 28.784 22.396 1.00 0.00 H new ATOM 0 HA CYS A 34 22.908 29.796 21.554 1.00 0.00 H new ATOM 0 HB2 CYS A 34 21.973 29.727 24.439 1.00 0.00 H new ATOM 0 HB3 CYS A 34 23.628 29.967 23.916 1.00 0.00 H new ATOM 490 N ARG A 35 23.758 27.442 21.902 1.00 0.00 N ATOM 491 CA ARG A 35 24.109 26.026 21.721 1.00 0.00 C ATOM 492 C ARG A 35 25.559 25.685 22.115 1.00 0.00 C ATOM 493 O ARG A 35 26.458 26.502 21.897 1.00 0.00 O ATOM 494 CB ARG A 35 23.826 25.715 20.229 1.00 0.00 C ATOM 495 CG ARG A 35 23.930 24.230 19.842 1.00 0.00 C ATOM 496 CD ARG A 35 23.797 24.046 18.326 1.00 0.00 C ATOM 497 NE ARG A 35 22.393 23.957 17.894 1.00 0.00 N ATOM 498 CZ ARG A 35 21.819 24.621 16.910 1.00 0.00 C ATOM 499 NH1 ARG A 35 22.394 25.574 16.240 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 20.616 24.313 16.548 1.00 0.00 N ATOM 0 H ARG A 35 24.460 28.077 21.522 1.00 0.00 H new ATOM 0 HA ARG A 35 23.513 25.405 22.390 1.00 0.00 H new ATOM 0 HB2 ARG A 35 22.825 26.069 19.983 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.525 26.284 19.616 1.00 0.00 H new ATOM 0 HG2 ARG A 35 24.886 23.829 20.178 1.00 0.00 H new ATOM 0 HG3 ARG A 35 23.150 23.663 20.350 1.00 0.00 H new ATOM 0 HD2 ARG A 35 24.279 24.881 17.817 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.325 23.142 18.025 1.00 0.00 H new ATOM 0 HE ARG A 35 21.799 23.311 18.413 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.350 25.850 16.464 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.890 26.046 15.489 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.117 23.561 17.023 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.166 24.823 15.788 1.00 0.00 H new ATOM 514 N CYS A 36 25.783 24.442 22.570 1.00 0.00 N ATOM 515 CA CYS A 36 27.109 23.848 22.715 1.00 0.00 C ATOM 516 C CYS A 36 27.635 23.383 21.345 1.00 0.00 C ATOM 517 O CYS A 36 27.511 22.229 20.966 1.00 0.00 O ATOM 518 CB CYS A 36 27.063 22.737 23.763 1.00 0.00 C ATOM 519 SG CYS A 36 27.040 23.444 25.425 1.00 0.00 S ATOM 0 H CYS A 36 25.029 23.815 22.851 1.00 0.00 H new ATOM 0 HA CYS A 36 27.820 24.590 23.077 1.00 0.00 H new ATOM 0 HB2 CYS A 36 26.177 22.120 23.610 1.00 0.00 H new ATOM 0 HB3 CYS A 36 27.929 22.085 23.650 1.00 0.00 H new ATOM 524 N ASP A 37 28.214 24.314 20.585 1.00 0.00 N ATOM 525 CA ASP A 37 28.665 24.189 19.190 1.00 0.00 C ATOM 526 C ASP A 37 29.980 24.952 18.900 1.00 0.00 C ATOM 527 O ASP A 37 30.223 25.396 17.772 1.00 0.00 O ATOM 528 CB ASP A 37 27.470 24.630 18.330 1.00 0.00 C ATOM 529 CG ASP A 37 27.651 24.563 16.811 1.00 0.00 C ATOM 530 OD1 ASP A 37 28.335 23.707 16.228 1.00 0.00 O ATOM 531 OD2 ASP A 37 27.077 25.456 16.140 1.00 0.00 O1- ATOM 0 H ASP A 37 28.396 25.248 20.953 1.00 0.00 H new ATOM 0 HA ASP A 37 28.943 23.162 18.951 1.00 0.00 H new ATOM 0 HB2 ASP A 37 26.613 24.013 18.598 1.00 0.00 H new ATOM 0 HB3 ASP A 37 27.219 25.657 18.597 1.00 0.00 H new ATOM 536 N ARG A 38 30.797 25.134 19.951 1.00 0.00 N ATOM 537 CA ARG A 38 32.121 25.780 19.918 1.00 0.00 C ATOM 538 C ARG A 38 33.074 25.066 20.880 1.00 0.00 C ATOM 539 O ARG A 38 32.638 24.327 21.762 1.00 0.00 O ATOM 540 CB ARG A 38 31.988 27.279 20.284 1.00 0.00 C ATOM 541 CG ARG A 38 31.503 28.199 19.148 1.00 0.00 C ATOM 542 CD ARG A 38 32.468 28.326 17.958 1.00 0.00 C ATOM 543 NE ARG A 38 33.771 28.902 18.357 1.00 0.00 N ATOM 544 CZ ARG A 38 34.960 28.321 18.321 1.00 0.00 C ATOM 545 NH1 ARG A 38 35.147 27.098 17.923 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 36.029 28.956 18.694 1.00 0.00 N ATOM 0 H ARG A 38 30.542 24.821 20.888 1.00 0.00 H new ATOM 0 HA ARG A 38 32.532 25.708 18.911 1.00 0.00 H new ATOM 0 HB2 ARG A 38 31.297 27.370 21.122 1.00 0.00 H new ATOM 0 HB3 ARG A 38 32.957 27.638 20.630 1.00 0.00 H new ATOM 0 HG2 ARG A 38 30.546 27.826 18.782 1.00 0.00 H new ATOM 0 HG3 ARG A 38 31.322 29.193 19.558 1.00 0.00 H new ATOM 0 HD2 ARG A 38 32.627 27.343 17.514 1.00 0.00 H new ATOM 0 HD3 ARG A 38 32.015 28.953 17.190 1.00 0.00 H new ATOM 0 HE ARG A 38 33.751 29.862 18.701 1.00 0.00 H new ATOM 0 HH11 ARG A 38 34.354 26.534 17.617 1.00 0.00 H new ATOM 0 HH12 ARG A 38 36.087 26.702 17.916 1.00 0.00 H new ATOM 0 HH21 ARG A 38 35.962 29.919 19.022 1.00 0.00 H new ATOM 0 HH22 ARG A 38 36.936 28.491 18.659 1.00 0.00 H new ATOM 560 N THR A 39 34.371 25.346 20.776 1.00 0.00 N ATOM 561 CA THR A 39 35.413 24.860 21.699 1.00 0.00 C ATOM 562 C THR A 39 36.335 26.004 22.147 1.00 0.00 C ATOM 563 O THR A 39 36.530 26.980 21.414 1.00 0.00 O ATOM 564 CB THR A 39 36.227 23.678 21.123 1.00 0.00 C ATOM 565 OG1 THR A 39 36.810 23.998 19.881 1.00 0.00 O ATOM 566 CG2 THR A 39 35.377 22.429 20.877 1.00 0.00 C ATOM 0 H THR A 39 34.744 25.933 20.030 1.00 0.00 H new ATOM 0 HA THR A 39 34.892 24.475 22.576 1.00 0.00 H new ATOM 0 HB THR A 39 36.984 23.479 21.882 1.00 0.00 H new ATOM 0 HG1 THR A 39 37.317 23.228 19.550 1.00 0.00 H new ATOM 0 HG21 THR A 39 36.005 21.635 20.473 1.00 0.00 H new ATOM 0 HG22 THR A 39 34.935 22.099 21.817 1.00 0.00 H new ATOM 0 HG23 THR A 39 34.585 22.662 20.166 1.00 0.00 H new ATOM 574 N ARG A 40 36.870 25.943 23.376 1.00 0.00 N ATOM 575 CA ARG A 40 37.688 27.027 23.971 1.00 0.00 C ATOM 576 C ARG A 40 39.090 27.143 23.350 1.00 0.00 C ATOM 577 O ARG A 40 39.563 26.205 22.710 1.00 0.00 O ATOM 578 CB ARG A 40 37.727 26.907 25.504 1.00 0.00 C ATOM 579 CG ARG A 40 38.507 25.706 26.052 1.00 0.00 C ATOM 580 CD ARG A 40 38.682 25.865 27.565 1.00 0.00 C ATOM 581 NE ARG A 40 39.577 24.842 28.124 1.00 0.00 N ATOM 582 CZ ARG A 40 39.225 23.787 28.829 1.00 0.00 C ATOM 583 NH1 ARG A 40 37.994 23.373 28.929 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 40.135 23.122 29.469 1.00 0.00 N ATOM 0 H ARG A 40 36.751 25.140 23.993 1.00 0.00 H new ATOM 0 HA ARG A 40 37.194 27.967 23.726 1.00 0.00 H new ATOM 0 HB2 ARG A 40 38.164 27.819 25.911 1.00 0.00 H new ATOM 0 HB3 ARG A 40 36.703 26.852 25.873 1.00 0.00 H new ATOM 0 HG2 ARG A 40 37.975 24.781 25.831 1.00 0.00 H new ATOM 0 HG3 ARG A 40 39.481 25.638 25.567 1.00 0.00 H new ATOM 0 HD2 ARG A 40 39.082 26.855 27.782 1.00 0.00 H new ATOM 0 HD3 ARG A 40 37.709 25.801 28.052 1.00 0.00 H new ATOM 0 HE ARG A 40 40.574 24.962 27.948 1.00 0.00 H new ATOM 0 HH11 ARG A 40 37.247 23.873 28.447 1.00 0.00 H new ATOM 0 HH12 ARG A 40 37.777 22.549 29.489 1.00 0.00 H new ATOM 0 HH21 ARG A 40 41.110 23.418 29.423 1.00 0.00 H new ATOM 0 HH22 ARG A 40 39.876 22.303 30.019 1.00 0.00 H new ATOM 598 N LEU A 41 39.752 28.290 23.516 1.00 0.00 N ATOM 599 CA LEU A 41 41.034 28.622 22.861 1.00 0.00 C ATOM 600 C LEU A 41 42.210 27.713 23.277 1.00 0.00 C ATOM 601 O LEU A 41 43.095 27.419 22.466 1.00 0.00 O ATOM 602 CB LEU A 41 41.327 30.110 23.140 1.00 0.00 C ATOM 603 CG LEU A 41 42.618 30.674 22.511 1.00 0.00 C ATOM 604 CD1 LEU A 41 42.627 30.559 20.986 1.00 0.00 C ATOM 605 CD2 LEU A 41 42.752 32.156 22.869 1.00 0.00 C ATOM 0 H LEU A 41 39.410 29.036 24.122 1.00 0.00 H new ATOM 0 HA LEU A 41 40.933 28.441 21.791 1.00 0.00 H new ATOM 0 HB2 LEU A 41 40.484 30.700 22.781 1.00 0.00 H new ATOM 0 HB3 LEU A 41 41.379 30.253 24.219 1.00 0.00 H new ATOM 0 HG LEU A 41 43.446 30.086 22.907 1.00 0.00 H new ATOM 0 HD11 LEU A 41 43.558 30.971 20.596 1.00 0.00 H new ATOM 0 HD12 LEU A 41 42.546 29.510 20.700 1.00 0.00 H new ATOM 0 HD13 LEU A 41 41.784 31.114 20.574 1.00 0.00 H new ATOM 0 HD21 LEU A 41 43.664 32.556 22.426 1.00 0.00 H new ATOM 0 HD22 LEU A 41 41.891 32.703 22.484 1.00 0.00 H new ATOM 0 HD23 LEU A 41 42.797 32.266 23.953 1.00 0.00 H new