USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 464 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 25 SER OG : rot -150:sc= 0.751 USER MOD Set 1.2: A 40 THR OG1 : rot -40:sc= -0.472 USER MOD Set 2.1: A 19 HIS : no HD1:sc= -0.383 K(o=-1,f=-1.9) USER MOD Set 2.2: A 21 SER OG : rot 29:sc= -0.621 USER MOD Single : A 3 THR OG1 : rot 28:sc= 0.46 USER MOD Single : A 5 GLN : amide:sc= -0.962! X(o=-0.96!,f=-0.77) USER MOD Single : A 6 HIS : no HE2:sc= -0.0887 X(o=-0.089,f=-0.077) USER MOD Single : A 8 TYR OH : rot 39:sc= -5.57! USER MOD Single : A 11 SER OG : rot 83:sc= -0.712 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.423 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.51 K(o=-1.5,f=-4.4) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= -0.0539 F(o=-1.7,f=-0.054) USER MOD Single : A 22 LYS NZ :NH3+ -177:sc= -2.04 (180deg=-2.27) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -5.54! C(o=-5.5!,f=-6!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.36! C(o=-3.4!,f=-2.9!) USER MOD Single : A 31 ASN : amide:sc= -0.0271 K(o=-0.027,f=-1.5) USER MOD Single : A 32 ASN : amide:sc= -5.01! C(o=-5!,f=-8.3!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -4.52! C(o=-4.5!,f=-7.5!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -4.03! C(o=-4!,f=-7.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.162 F(o=-0.9,f=-0.16) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot 180:sc= -0.579 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.297 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -2.8! C(o=-2.8!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.753 3.469 -5.182 1.00 0.00 N ATOM 25 CA THR A 3 9.741 3.478 -6.225 1.00 0.00 C ATOM 26 C THR A 3 8.350 3.279 -5.621 1.00 0.00 C ATOM 27 O THR A 3 8.040 2.205 -5.107 1.00 0.00 O ATOM 28 CB THR A 3 10.115 2.410 -7.255 1.00 0.00 C ATOM 29 OG1 THR A 3 11.459 2.724 -7.609 1.00 0.00 O ATOM 30 CG2 THR A 3 9.340 2.563 -8.565 1.00 0.00 C ATOM 0 HA THR A 3 9.705 4.442 -6.733 1.00 0.00 H new ATOM 0 HB THR A 3 9.928 1.421 -6.836 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.897 3.179 -6.860 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.643 1.781 -9.261 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.271 2.479 -8.367 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.552 3.539 -9.002 1.00 0.00 H new ATOM 38 N TRP A 4 7.549 4.331 -5.703 1.00 0.00 N ATOM 39 CA TRP A 4 6.197 4.285 -5.170 1.00 0.00 C ATOM 40 C TRP A 4 5.228 4.176 -6.348 1.00 0.00 C ATOM 41 O TRP A 4 5.399 4.851 -7.362 1.00 0.00 O ATOM 42 CB TRP A 4 5.919 5.496 -4.277 1.00 0.00 C ATOM 43 CG TRP A 4 4.665 5.356 -3.412 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.253 4.282 -2.724 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.671 6.373 -3.168 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.070 4.532 -2.058 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.705 5.843 -2.336 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.590 7.697 -3.635 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.589 6.567 -1.899 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.469 8.407 -3.189 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.488 7.888 -2.351 1.00 0.00 C ATOM 0 H TRP A 4 7.809 5.220 -6.130 1.00 0.00 H new ATOM 0 HA TRP A 4 6.064 3.414 -4.529 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.779 5.661 -3.628 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.818 6.382 -4.904 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.780 3.340 -2.694 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.558 3.875 -1.470 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.334 8.132 -4.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.846 6.130 -1.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.358 9.429 -3.519 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.652 8.502 -2.050 1.00 0.00 H new ATOM 62 N GLN A 5 4.231 3.321 -6.175 1.00 0.00 N ATOM 63 CA GLN A 5 3.234 3.114 -7.212 1.00 0.00 C ATOM 64 C GLN A 5 1.856 2.887 -6.586 1.00 0.00 C ATOM 65 O GLN A 5 1.446 1.746 -6.378 1.00 0.00 O ATOM 66 CB GLN A 5 3.622 1.946 -8.121 1.00 0.00 C ATOM 67 CG GLN A 5 4.085 2.448 -9.491 1.00 0.00 C ATOM 68 CD GLN A 5 3.224 3.621 -9.965 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.094 3.460 -10.397 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.818 4.806 -9.859 1.00 0.00 N ATOM 0 H GLN A 5 4.092 2.763 -5.332 1.00 0.00 H new ATOM 0 HA GLN A 5 3.188 4.012 -7.829 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.418 1.366 -7.654 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.770 1.277 -8.244 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.129 2.758 -9.435 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.032 1.636 -10.217 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.766 4.870 -9.489 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.325 5.651 -10.148 1.00 0.00 H new ATOM 79 N HIS A 6 1.181 3.991 -6.304 1.00 0.00 N ATOM 80 CA HIS A 6 -0.142 3.927 -5.706 1.00 0.00 C ATOM 81 C HIS A 6 -1.206 4.082 -6.794 1.00 0.00 C ATOM 82 O HIS A 6 -1.061 4.907 -7.695 1.00 0.00 O ATOM 83 CB HIS A 6 -0.283 4.961 -4.587 1.00 0.00 C ATOM 84 CG HIS A 6 -1.282 6.054 -4.883 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.546 6.087 -4.319 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.190 7.151 -5.688 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.177 7.160 -4.772 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.336 7.818 -5.620 1.00 0.00 N ATOM 0 H HIS A 6 1.525 4.935 -6.478 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.288 2.952 -5.241 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.579 4.451 -3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.691 5.414 -4.400 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.926 5.402 -3.666 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.331 7.430 -6.280 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.182 7.461 -4.515 1.00 0.00 H new ATOM 96 N GLY A 7 -2.250 3.276 -6.675 1.00 0.00 N ATOM 97 CA GLY A 7 -3.338 3.314 -7.638 1.00 0.00 C ATOM 98 C GLY A 7 -4.675 2.990 -6.968 1.00 0.00 C ATOM 99 O GLY A 7 -4.778 2.846 -5.752 1.00 0.00 O ATOM 0 H GLY A 7 -2.366 2.593 -5.927 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.387 4.301 -8.098 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.145 2.599 -8.438 1.00 0.00 H new ATOM 103 N TYR A 8 -5.712 2.879 -7.802 1.00 0.00 N ATOM 104 CA TYR A 8 -7.046 2.578 -7.324 1.00 0.00 C ATOM 105 C TYR A 8 -7.846 1.894 -8.424 1.00 0.00 C ATOM 106 O TYR A 8 -8.213 2.558 -9.393 1.00 0.00 O ATOM 107 CB TYR A 8 -7.729 3.868 -6.881 1.00 0.00 C ATOM 108 CG TYR A 8 -8.506 3.727 -5.594 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.329 2.613 -5.391 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.402 4.711 -4.603 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.050 2.483 -4.198 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.123 4.580 -3.409 1.00 0.00 C ATOM 113 CZ TYR A 8 -9.947 3.467 -3.207 1.00 0.00 C ATOM 114 OH TYR A 8 -10.649 3.340 -2.044 1.00 0.00 O ATOM 0 H TYR A 8 -5.644 2.995 -8.813 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.987 1.902 -6.471 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.975 4.645 -6.757 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.404 4.201 -7.669 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.408 1.854 -6.155 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -7.766 5.570 -4.759 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.686 1.624 -4.042 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.043 5.338 -2.644 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.645 2.402 -1.761 1.00 0.00 H new ATOM 124 N GLY A 9 -8.098 0.604 -8.260 1.00 0.00 N ATOM 125 CA GLY A 9 -8.854 -0.143 -9.251 1.00 0.00 C ATOM 126 C GLY A 9 -10.358 0.055 -9.057 1.00 0.00 C ATOM 127 O GLY A 9 -11.125 -0.906 -9.095 1.00 0.00 O ATOM 0 H GLY A 9 -7.792 0.057 -7.456 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.567 0.180 -10.252 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.611 -1.203 -9.176 1.00 0.00 H new ATOM 131 N VAL A 10 -10.736 1.308 -8.853 1.00 0.00 N ATOM 132 CA VAL A 10 -12.136 1.645 -8.652 1.00 0.00 C ATOM 133 C VAL A 10 -12.868 0.435 -8.068 1.00 0.00 C ATOM 134 O VAL A 10 -13.670 -0.199 -8.751 1.00 0.00 O ATOM 135 CB VAL A 10 -12.749 2.138 -9.965 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.171 1.377 -11.160 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.275 2.030 -9.931 1.00 0.00 C ATOM 0 H VAL A 10 -10.097 2.103 -8.822 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.234 2.461 -7.936 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.490 3.190 -10.082 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.623 1.747 -12.080 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.092 1.528 -11.200 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.385 0.314 -11.052 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.686 2.386 -10.875 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.563 0.990 -9.780 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.665 2.637 -9.114 1.00 0.00 H new ATOM 147 N SER A 11 -12.565 0.152 -6.809 1.00 0.00 N ATOM 148 CA SER A 11 -13.184 -0.970 -6.125 1.00 0.00 C ATOM 149 C SER A 11 -12.280 -1.454 -4.989 1.00 0.00 C ATOM 150 O SER A 11 -12.765 -1.849 -3.930 1.00 0.00 O ATOM 151 CB SER A 11 -13.473 -2.116 -7.097 1.00 0.00 C ATOM 152 OG SER A 11 -14.849 -2.168 -7.466 1.00 0.00 O ATOM 0 H SER A 11 -11.899 0.681 -6.245 1.00 0.00 H new ATOM 0 HA SER A 11 -14.133 -0.634 -5.708 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.862 -1.996 -7.992 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.184 -3.062 -6.639 1.00 0.00 H new ATOM 0 HG SER A 11 -15.017 -1.533 -8.193 1.00 0.00 H new ATOM 158 N SER A 12 -10.981 -1.406 -5.248 1.00 0.00 N ATOM 159 CA SER A 12 -10.005 -1.835 -4.260 1.00 0.00 C ATOM 160 C SER A 12 -8.854 -0.829 -4.192 1.00 0.00 C ATOM 161 O SER A 12 -8.787 0.099 -4.996 1.00 0.00 O ATOM 162 CB SER A 12 -9.471 -3.231 -4.583 1.00 0.00 C ATOM 163 OG SER A 12 -9.888 -3.678 -5.871 1.00 0.00 O ATOM 0 H SER A 12 -10.582 -1.077 -6.127 1.00 0.00 H new ATOM 0 HA SER A 12 -10.498 -1.880 -3.289 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.382 -3.222 -4.538 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.816 -3.935 -3.826 1.00 0.00 H new ATOM 0 HG SER A 12 -9.525 -4.572 -6.040 1.00 0.00 H new ATOM 169 N ALA A 13 -7.977 -1.047 -3.223 1.00 0.00 N ATOM 170 CA ALA A 13 -6.832 -0.172 -3.039 1.00 0.00 C ATOM 171 C ALA A 13 -5.558 -1.015 -2.960 1.00 0.00 C ATOM 172 O ALA A 13 -5.471 -2.000 -2.231 1.00 0.00 O ATOM 173 CB ALA A 13 -7.042 0.687 -1.789 1.00 0.00 C ATOM 0 H ALA A 13 -8.037 -1.817 -2.557 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.726 0.505 -3.887 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.183 1.344 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.943 1.288 -1.908 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.149 0.041 -0.918 1.00 0.00 H new ATOM 179 N TYR A 14 -4.557 -0.598 -3.739 1.00 0.00 N ATOM 180 CA TYR A 14 -3.284 -1.289 -3.781 1.00 0.00 C ATOM 181 C TYR A 14 -2.147 -0.283 -3.679 1.00 0.00 C ATOM 182 O TYR A 14 -2.301 0.839 -4.159 1.00 0.00 O ATOM 183 CB TYR A 14 -3.184 -2.090 -5.076 1.00 0.00 C ATOM 184 CG TYR A 14 -2.849 -1.245 -6.282 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.558 -0.728 -6.438 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.831 -0.979 -7.245 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.247 0.055 -7.556 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.520 -0.197 -8.363 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.229 0.320 -8.519 1.00 0.00 C ATOM 190 OH TYR A 14 -1.926 1.083 -9.609 1.00 0.00 O ATOM 0 H TYR A 14 -4.613 0.218 -4.348 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.210 -1.976 -2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.422 -2.861 -4.959 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.130 -2.601 -5.252 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.801 -0.933 -5.695 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.828 -1.377 -7.125 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.251 0.454 -7.676 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.277 0.008 -9.106 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.719 1.169 -10.179 1.00 0.00 H new ATOM 200 N SER A 15 -1.045 -0.693 -3.067 1.00 0.00 N ATOM 201 CA SER A 15 0.099 0.190 -2.916 1.00 0.00 C ATOM 202 C SER A 15 1.393 -0.626 -2.923 1.00 0.00 C ATOM 203 O SER A 15 1.620 -1.445 -2.034 1.00 0.00 O ATOM 204 CB SER A 15 -0.004 1.010 -1.628 1.00 0.00 C ATOM 205 OG SER A 15 0.315 2.382 -1.843 1.00 0.00 O ATOM 0 H SER A 15 -0.920 -1.624 -2.670 1.00 0.00 H new ATOM 0 HA SER A 15 0.109 0.884 -3.757 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.015 0.931 -1.228 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.669 0.594 -0.878 1.00 0.00 H new ATOM 0 HG SER A 15 0.236 2.872 -0.998 1.00 0.00 H new ATOM 211 N ASN A 16 2.208 -0.374 -3.937 1.00 0.00 N ATOM 212 CA ASN A 16 3.474 -1.075 -4.072 1.00 0.00 C ATOM 213 C ASN A 16 4.623 -0.072 -3.959 1.00 0.00 C ATOM 214 O ASN A 16 4.692 0.925 -4.675 1.00 0.00 O ATOM 215 CB ASN A 16 3.579 -1.763 -5.435 1.00 0.00 C ATOM 216 CG ASN A 16 2.269 -2.466 -5.798 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.512 -2.901 -4.946 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.046 -2.551 -7.106 1.00 0.00 N ATOM 0 H ASN A 16 2.016 0.306 -4.673 1.00 0.00 H new ATOM 0 HA ASN A 16 3.530 -1.825 -3.283 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.824 -1.026 -6.200 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.392 -2.488 -5.418 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.199 -3.002 -7.451 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.722 -2.165 -7.765 1.00 0.00 H new ATOM 225 N TYR A 17 5.536 -0.362 -3.030 1.00 0.00 N ATOM 226 CA TYR A 17 6.685 0.490 -2.797 1.00 0.00 C ATOM 227 C TYR A 17 7.948 -0.356 -2.720 1.00 0.00 C ATOM 228 O TYR A 17 7.977 -1.311 -1.945 1.00 0.00 O ATOM 229 CB TYR A 17 6.480 1.275 -1.504 1.00 0.00 C ATOM 230 CG TYR A 17 7.047 2.674 -1.552 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.285 2.907 -2.163 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.334 3.738 -0.986 1.00 0.00 C ATOM 233 CE1 TYR A 17 8.810 4.204 -2.207 1.00 0.00 C ATOM 234 CE2 TYR A 17 6.860 5.034 -1.030 1.00 0.00 C ATOM 235 CZ TYR A 17 8.098 5.268 -1.640 1.00 0.00 C ATOM 236 OH TYR A 17 8.610 6.531 -1.683 1.00 0.00 O ATOM 0 H TYR A 17 5.494 -1.185 -2.429 1.00 0.00 H new ATOM 0 HA TYR A 17 6.794 1.194 -3.622 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.413 1.331 -1.288 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.944 0.732 -0.681 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.835 2.087 -2.600 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.379 3.558 -0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.765 4.384 -2.679 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.310 5.854 -0.593 1.00 0.00 H new ATOM 0 HH TYR A 17 7.989 7.151 -1.246 1.00 0.00 H new ATOM 246 N HIS A 18 8.950 0.002 -3.509 1.00 0.00 N ATOM 247 CA HIS A 18 10.200 -0.739 -3.514 1.00 0.00 C ATOM 248 C HIS A 18 11.266 0.050 -2.751 1.00 0.00 C ATOM 249 O HIS A 18 11.184 1.273 -2.648 1.00 0.00 O ATOM 250 CB HIS A 18 10.624 -1.080 -4.944 1.00 0.00 C ATOM 251 CG HIS A 18 11.927 -1.838 -5.033 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.188 -3.175 -4.957 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.147 -1.213 -5.222 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.495 -3.356 -5.093 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.092 -2.141 -5.257 1.00 0.00 N flip ATOM 0 H HIS A 18 8.922 0.795 -4.149 1.00 0.00 H new ATOM 0 HA HIS A 18 10.065 -1.691 -3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.838 -1.672 -5.414 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.713 -0.156 -5.516 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.495 -3.911 -4.819 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.303 -0.149 -5.324 1.00 0.00 H new ATOM 0 HE1 HIS A 18 14.003 -4.309 -5.077 1.00 0.00 H new ATOM 263 N HIS A 19 12.243 -0.683 -2.236 1.00 0.00 N ATOM 264 CA HIS A 19 13.324 -0.067 -1.486 1.00 0.00 C ATOM 265 C HIS A 19 14.499 -1.042 -1.386 1.00 0.00 C ATOM 266 O HIS A 19 14.313 -2.214 -1.063 1.00 0.00 O ATOM 267 CB HIS A 19 12.833 0.411 -0.118 1.00 0.00 C ATOM 268 CG HIS A 19 13.306 1.796 0.255 1.00 0.00 C ATOM 269 ND1 HIS A 19 14.597 2.058 0.678 1.00 0.00 N ATOM 270 CD2 HIS A 19 12.648 2.991 0.262 1.00 0.00 C ATOM 271 CE1 HIS A 19 14.700 3.356 0.928 1.00 0.00 C ATOM 272 NE2 HIS A 19 13.491 3.932 0.669 1.00 0.00 N ATOM 0 H HIS A 19 12.308 -1.697 -2.324 1.00 0.00 H new ATOM 0 HA HIS A 19 13.676 0.821 -2.011 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.743 0.396 -0.109 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.168 -0.293 0.643 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.616 3.145 -0.016 1.00 0.00 H new ATOM 0 HE1 HIS A 19 15.585 3.867 1.276 1.00 0.00 H new ATOM 0 HE2 HIS A 19 13.271 4.923 0.771 1.00 0.00 H new ATOM 280 N GLY A 20 15.684 -0.521 -1.668 1.00 0.00 N ATOM 281 CA GLY A 20 16.890 -1.330 -1.615 1.00 0.00 C ATOM 282 C GLY A 20 17.989 -0.624 -0.818 1.00 0.00 C ATOM 283 O GLY A 20 19.161 -0.681 -1.187 1.00 0.00 O ATOM 0 H GLY A 20 15.835 0.452 -1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.666 -2.294 -1.158 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.242 -1.532 -2.627 1.00 0.00 H new ATOM 287 N SER A 21 17.572 0.024 0.259 1.00 0.00 N ATOM 288 CA SER A 21 18.506 0.741 1.110 1.00 0.00 C ATOM 289 C SER A 21 18.216 0.433 2.581 1.00 0.00 C ATOM 290 O SER A 21 19.119 0.066 3.331 1.00 0.00 O ATOM 291 CB SER A 21 18.435 2.248 0.860 1.00 0.00 C ATOM 292 OG SER A 21 17.236 2.622 0.187 1.00 0.00 O ATOM 0 H SER A 21 16.599 0.068 0.562 1.00 0.00 H new ATOM 0 HA SER A 21 19.515 0.407 0.867 1.00 0.00 H new ATOM 0 HB2 SER A 21 18.497 2.776 1.811 1.00 0.00 H new ATOM 0 HB3 SER A 21 19.295 2.558 0.267 1.00 0.00 H new ATOM 0 HG SER A 21 16.521 1.993 0.418 1.00 0.00 H new ATOM 298 N LYS A 22 16.953 0.594 2.948 1.00 0.00 N ATOM 299 CA LYS A 22 16.533 0.338 4.315 1.00 0.00 C ATOM 300 C LYS A 22 15.141 -0.296 4.306 1.00 0.00 C ATOM 301 O LYS A 22 14.442 -0.254 3.295 1.00 0.00 O ATOM 302 CB LYS A 22 16.621 1.616 5.151 1.00 0.00 C ATOM 303 CG LYS A 22 15.341 2.445 5.022 1.00 0.00 C ATOM 304 CD LYS A 22 15.359 3.634 5.985 1.00 0.00 C ATOM 305 CE LYS A 22 15.968 4.869 5.319 1.00 0.00 C ATOM 306 NZ LYS A 22 17.137 4.490 4.494 1.00 0.00 N ATOM 0 H LYS A 22 16.207 0.899 2.322 1.00 0.00 H new ATOM 0 HA LYS A 22 17.205 -0.375 4.793 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.789 1.360 6.197 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.477 2.209 4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.237 2.803 3.998 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.474 1.817 5.230 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.344 3.857 6.313 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.932 3.377 6.876 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.220 5.360 4.696 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.271 5.588 6.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.569 5.346 4.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.835 3.997 5.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.830 3.861 3.725 1.00 0.00 H new ATOM 319 N THR A 23 14.779 -0.870 5.444 1.00 0.00 N ATOM 320 CA THR A 23 13.483 -1.513 5.580 1.00 0.00 C ATOM 321 C THR A 23 12.370 -0.571 5.117 1.00 0.00 C ATOM 322 O THR A 23 12.522 0.649 5.170 1.00 0.00 O ATOM 323 CB THR A 23 13.330 -1.966 7.033 1.00 0.00 C ATOM 324 OG1 THR A 23 14.344 -2.954 7.198 1.00 0.00 O ATOM 325 CG2 THR A 23 12.025 -2.727 7.275 1.00 0.00 C ATOM 0 H THR A 23 15.361 -0.903 6.281 1.00 0.00 H new ATOM 0 HA THR A 23 13.409 -2.393 4.941 1.00 0.00 H new ATOM 0 HB THR A 23 13.370 -1.097 7.690 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.317 -3.300 8.114 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.967 -3.026 8.322 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.179 -2.084 7.033 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.999 -3.614 6.643 1.00 0.00 H new ATOM 333 N HIS A 24 11.276 -1.172 4.673 1.00 0.00 N ATOM 334 CA HIS A 24 10.138 -0.402 4.200 1.00 0.00 C ATOM 335 C HIS A 24 8.848 -1.184 4.456 1.00 0.00 C ATOM 336 O HIS A 24 8.877 -2.404 4.607 1.00 0.00 O ATOM 337 CB HIS A 24 10.316 -0.016 2.731 1.00 0.00 C ATOM 338 CG HIS A 24 10.519 -1.193 1.806 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.624 -2.023 1.880 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.746 -1.670 0.789 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.511 -2.953 0.944 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.347 -2.733 0.268 1.00 0.00 N ATOM 0 H HIS A 24 11.153 -2.184 4.631 1.00 0.00 H new ATOM 0 HA HIS A 24 10.071 0.534 4.755 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.439 0.543 2.404 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.172 0.654 2.643 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.804 -1.254 0.463 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.217 -3.747 0.750 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.996 -3.293 -0.509 1.00 0.00 H new ATOM 351 N SER A 25 7.746 -0.449 4.495 1.00 0.00 N ATOM 352 CA SER A 25 6.448 -1.058 4.730 1.00 0.00 C ATOM 353 C SER A 25 5.352 -0.227 4.061 1.00 0.00 C ATOM 354 O SER A 25 5.348 0.999 4.163 1.00 0.00 O ATOM 355 CB SER A 25 6.169 -1.199 6.228 1.00 0.00 C ATOM 356 OG SER A 25 5.152 -2.161 6.493 1.00 0.00 O ATOM 0 H SER A 25 7.726 0.563 4.368 1.00 0.00 H new ATOM 0 HA SER A 25 6.454 -2.057 4.294 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.085 -1.489 6.742 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.869 -0.233 6.633 1.00 0.00 H new ATOM 0 HG SER A 25 4.672 -1.913 7.311 1.00 0.00 H new ATOM 362 N ALA A 26 4.448 -0.928 3.392 1.00 0.00 N ATOM 363 CA ALA A 26 3.349 -0.270 2.706 1.00 0.00 C ATOM 364 C ALA A 26 2.029 -0.660 3.375 1.00 0.00 C ATOM 365 O ALA A 26 1.662 -1.834 3.393 1.00 0.00 O ATOM 366 CB ALA A 26 3.381 -0.637 1.221 1.00 0.00 C ATOM 0 H ALA A 26 4.454 -1.945 3.311 1.00 0.00 H new ATOM 0 HA ALA A 26 3.447 0.813 2.776 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.557 -0.143 0.706 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.326 -0.312 0.786 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.283 -1.717 1.111 1.00 0.00 H new ATOM 372 N THR A 27 1.353 0.346 3.908 1.00 0.00 N ATOM 373 CA THR A 27 0.082 0.123 4.577 1.00 0.00 C ATOM 374 C THR A 27 -1.052 0.806 3.809 1.00 0.00 C ATOM 375 O THR A 27 -0.915 1.951 3.380 1.00 0.00 O ATOM 376 CB THR A 27 0.216 0.609 6.022 1.00 0.00 C ATOM 377 OG1 THR A 27 1.491 0.123 6.434 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.770 -0.083 6.965 1.00 0.00 C ATOM 0 H THR A 27 1.661 1.318 3.891 1.00 0.00 H new ATOM 0 HA THR A 27 -0.173 -0.936 4.598 1.00 0.00 H new ATOM 0 HB THR A 27 0.058 1.687 6.060 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.661 0.394 7.360 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.633 0.298 7.977 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.790 0.118 6.636 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.590 -1.158 6.954 1.00 0.00 H new ATOM 386 N VAL A 28 -2.146 0.074 3.659 1.00 0.00 N ATOM 387 CA VAL A 28 -3.303 0.595 2.950 1.00 0.00 C ATOM 388 C VAL A 28 -4.577 0.184 3.691 1.00 0.00 C ATOM 389 O VAL A 28 -4.786 -0.996 3.967 1.00 0.00 O ATOM 390 CB VAL A 28 -3.280 0.124 1.494 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.239 -1.403 1.413 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.475 0.682 0.719 1.00 0.00 C ATOM 0 H VAL A 28 -2.256 -0.875 4.016 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.278 1.684 2.926 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.371 0.509 1.031 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.223 -1.712 0.368 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.343 -1.770 1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.122 -1.817 1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.435 0.332 -0.313 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.401 0.340 1.182 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.442 1.771 0.734 1.00 0.00 H new ATOM 402 N VAL A 29 -5.396 1.181 3.992 1.00 0.00 N ATOM 403 CA VAL A 29 -6.643 0.939 4.696 1.00 0.00 C ATOM 404 C VAL A 29 -7.818 1.233 3.760 1.00 0.00 C ATOM 405 O VAL A 29 -7.801 2.223 3.031 1.00 0.00 O ATOM 406 CB VAL A 29 -6.686 1.762 5.985 1.00 0.00 C ATOM 407 CG1 VAL A 29 -8.013 1.563 6.719 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.501 1.422 6.891 1.00 0.00 C ATOM 0 H VAL A 29 -5.220 2.159 3.761 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.716 -0.107 4.992 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.609 2.815 5.714 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.017 2.159 7.632 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.835 1.878 6.076 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.134 0.510 6.973 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.555 2.020 7.800 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.533 0.364 7.150 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.569 1.639 6.368 1.00 0.00 H new ATOM 418 N ASN A 30 -8.808 0.355 3.811 1.00 0.00 N ATOM 419 CA ASN A 30 -9.988 0.508 2.977 1.00 0.00 C ATOM 420 C ASN A 30 -11.108 1.150 3.798 1.00 0.00 C ATOM 421 O ASN A 30 -11.688 0.508 4.672 1.00 0.00 O ATOM 422 CB ASN A 30 -10.488 -0.848 2.475 1.00 0.00 C ATOM 423 CG ASN A 30 -11.461 -0.676 1.308 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.569 0.379 0.705 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.163 -1.770 1.023 1.00 0.00 N ATOM 0 H ASN A 30 -8.818 -0.465 4.417 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.719 1.131 2.124 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.641 -1.458 2.160 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.980 -1.382 3.288 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.840 -1.757 0.260 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.024 -2.621 1.567 1.00 0.00 H new ATOM 432 N ASN A 31 -11.379 2.409 3.487 1.00 0.00 N ATOM 433 CA ASN A 31 -12.419 3.145 4.185 1.00 0.00 C ATOM 434 C ASN A 31 -13.734 3.019 3.412 1.00 0.00 C ATOM 435 O ASN A 31 -14.105 3.920 2.662 1.00 0.00 O ATOM 436 CB ASN A 31 -12.070 4.631 4.285 1.00 0.00 C ATOM 437 CG ASN A 31 -12.996 5.347 5.270 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.860 4.753 5.893 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.768 6.653 5.375 1.00 0.00 N ATOM 0 H ASN A 31 -10.896 2.938 2.761 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.512 2.728 5.188 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.035 4.744 4.606 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.151 5.094 3.302 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.333 7.220 6.007 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.028 7.087 4.824 1.00 0.00 H new ATOM 446 N ASN A 32 -14.401 1.894 3.623 1.00 0.00 N ATOM 447 CA ASN A 32 -15.666 1.638 2.955 1.00 0.00 C ATOM 448 C ASN A 32 -16.399 0.505 3.676 1.00 0.00 C ATOM 449 O ASN A 32 -17.519 0.688 4.150 1.00 0.00 O ATOM 450 CB ASN A 32 -15.446 1.210 1.503 1.00 0.00 C ATOM 451 CG ASN A 32 -16.738 0.668 0.889 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.819 -0.468 0.451 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.741 1.541 0.881 1.00 0.00 N ATOM 0 H ASN A 32 -14.090 1.150 4.247 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.250 2.558 2.975 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.090 2.059 0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.670 0.446 1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.646 1.275 0.492 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.606 2.477 1.264 1.00 0.00 H new ATOM 460 N THR A 33 -15.736 -0.641 3.736 1.00 0.00 N ATOM 461 CA THR A 33 -16.310 -1.804 4.391 1.00 0.00 C ATOM 462 C THR A 33 -15.556 -2.113 5.686 1.00 0.00 C ATOM 463 O THR A 33 -16.047 -2.859 6.532 1.00 0.00 O ATOM 464 CB THR A 33 -16.301 -2.962 3.392 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.918 -3.228 3.180 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.816 -2.548 2.012 1.00 0.00 C ATOM 0 H THR A 33 -14.807 -0.789 3.342 1.00 0.00 H new ATOM 0 HA THR A 33 -17.342 -1.621 4.689 1.00 0.00 H new ATOM 0 HB THR A 33 -16.911 -3.778 3.778 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.821 -3.968 2.545 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.789 -3.406 1.341 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.841 -2.188 2.099 1.00 0.00 H new ATOM 0 HG23 THR A 33 -16.185 -1.754 1.611 1.00 0.00 H new ATOM 474 N GLY A 34 -14.374 -1.525 5.800 1.00 0.00 N ATOM 475 CA GLY A 34 -13.547 -1.729 6.977 1.00 0.00 C ATOM 476 C GLY A 34 -12.440 -2.748 6.700 1.00 0.00 C ATOM 477 O GLY A 34 -12.356 -3.776 7.371 1.00 0.00 O ATOM 0 H GLY A 34 -13.969 -0.907 5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.105 -0.781 7.284 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.166 -2.075 7.805 1.00 0.00 H new ATOM 481 N ARG A 35 -11.619 -2.428 5.711 1.00 0.00 N ATOM 482 CA ARG A 35 -10.522 -3.303 5.336 1.00 0.00 C ATOM 483 C ARG A 35 -9.181 -2.651 5.681 1.00 0.00 C ATOM 484 O ARG A 35 -9.113 -1.442 5.896 1.00 0.00 O ATOM 485 CB ARG A 35 -10.557 -3.621 3.840 1.00 0.00 C ATOM 486 CG ARG A 35 -10.411 -5.125 3.595 1.00 0.00 C ATOM 487 CD ARG A 35 -11.780 -5.799 3.494 1.00 0.00 C ATOM 488 NE ARG A 35 -12.022 -6.635 4.691 1.00 0.00 N ATOM 489 CZ ARG A 35 -13.249 -6.961 5.151 1.00 0.00 C ATOM 490 NH1 ARG A 35 -14.357 -6.523 4.517 1.00 0.00 N ATOM 491 NH2 ARG A 35 -13.348 -7.715 6.230 1.00 0.00 N ATOM 0 H ARG A 35 -11.692 -1.574 5.158 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.633 -4.232 5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.495 -3.269 3.412 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.754 -3.087 3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.849 -5.295 2.676 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.839 -5.575 4.406 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.561 -5.044 3.404 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.826 -6.414 2.595 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.211 -6.987 5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.271 -5.941 3.684 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.280 -6.774 4.871 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.505 -8.042 6.703 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.267 -7.971 6.591 1.00 0.00 H new ATOM 504 N GLN A 36 -8.149 -3.481 5.723 1.00 0.00 N ATOM 505 CA GLN A 36 -6.815 -3.000 6.038 1.00 0.00 C ATOM 506 C GLN A 36 -5.771 -4.060 5.682 1.00 0.00 C ATOM 507 O GLN A 36 -5.999 -5.253 5.881 1.00 0.00 O ATOM 508 CB GLN A 36 -6.710 -2.600 7.511 1.00 0.00 C ATOM 509 CG GLN A 36 -6.240 -3.778 8.367 1.00 0.00 C ATOM 510 CD GLN A 36 -4.723 -3.951 8.275 1.00 0.00 C ATOM 511 OE1 GLN A 36 -4.026 -3.206 7.606 1.00 0.00 O ATOM 512 NE2 GLN A 36 -4.251 -4.974 8.983 1.00 0.00 N ATOM 0 H GLN A 36 -8.210 -4.483 5.544 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.620 -2.110 5.439 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.014 -1.768 7.617 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.679 -2.251 7.867 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.529 -3.616 9.405 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.735 -4.692 8.038 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.890 -5.559 9.522 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.251 -5.173 8.987 1.00 0.00 H new ATOM 521 N GLY A 37 -4.648 -3.588 5.162 1.00 0.00 N ATOM 522 CA GLY A 37 -3.568 -4.481 4.776 1.00 0.00 C ATOM 523 C GLY A 37 -2.205 -3.831 5.023 1.00 0.00 C ATOM 524 O GLY A 37 -2.130 -2.682 5.456 1.00 0.00 O ATOM 0 H GLY A 37 -4.462 -2.598 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.640 -5.410 5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.665 -4.741 3.722 1.00 0.00 H new ATOM 528 N LYS A 38 -1.161 -4.594 4.737 1.00 0.00 N ATOM 529 CA LYS A 38 0.196 -4.108 4.922 1.00 0.00 C ATOM 530 C LYS A 38 1.184 -5.152 4.399 1.00 0.00 C ATOM 531 O LYS A 38 0.940 -6.353 4.511 1.00 0.00 O ATOM 532 CB LYS A 38 0.430 -3.717 6.383 1.00 0.00 C ATOM 533 CG LYS A 38 0.618 -4.957 7.259 1.00 0.00 C ATOM 534 CD LYS A 38 1.898 -4.851 8.091 1.00 0.00 C ATOM 535 CE LYS A 38 1.831 -5.762 9.318 1.00 0.00 C ATOM 536 NZ LYS A 38 1.327 -5.015 10.492 1.00 0.00 N ATOM 0 H LYS A 38 -1.227 -5.546 4.378 1.00 0.00 H new ATOM 0 HA LYS A 38 0.357 -3.199 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.311 -3.079 6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.416 -3.135 6.747 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.241 -5.074 7.920 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.660 -5.847 6.631 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.758 -5.123 7.478 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.046 -3.819 8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.179 -6.611 9.113 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.821 -6.165 9.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.288 -5.648 11.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.964 -4.219 10.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.374 -4.652 10.289 1.00 0.00 H new ATOM 549 N ASP A 39 2.278 -4.657 3.840 1.00 0.00 N ATOM 550 CA ASP A 39 3.304 -5.533 3.300 1.00 0.00 C ATOM 551 C ASP A 39 4.673 -5.090 3.820 1.00 0.00 C ATOM 552 O ASP A 39 5.445 -4.465 3.094 1.00 0.00 O ATOM 553 CB ASP A 39 3.335 -5.466 1.771 1.00 0.00 C ATOM 554 CG ASP A 39 4.405 -6.336 1.108 1.00 0.00 C ATOM 555 OD1 ASP A 39 5.551 -6.407 1.577 1.00 0.00 O ATOM 556 OD2 ASP A 39 4.018 -6.967 0.052 1.00 0.00 O ATOM 0 H ASP A 39 2.477 -3.661 3.749 1.00 0.00 H new ATOM 0 HA ASP A 39 3.076 -6.552 3.613 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.358 -5.763 1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.493 -4.430 1.471 1.00 0.00 H new ATOM 562 N THR A 40 4.932 -5.430 5.074 1.00 0.00 N ATOM 563 CA THR A 40 6.194 -5.075 5.700 1.00 0.00 C ATOM 564 C THR A 40 7.306 -6.014 5.229 1.00 0.00 C ATOM 565 O THR A 40 7.136 -7.232 5.228 1.00 0.00 O ATOM 566 CB THR A 40 5.990 -5.089 7.217 1.00 0.00 C ATOM 567 OG1 THR A 40 4.801 -4.329 7.413 1.00 0.00 O ATOM 568 CG2 THR A 40 7.066 -4.295 7.960 1.00 0.00 C ATOM 0 H THR A 40 4.289 -5.948 5.673 1.00 0.00 H new ATOM 0 HA THR A 40 6.511 -4.074 5.409 1.00 0.00 H new ATOM 0 HB THR A 40 5.988 -6.119 7.574 1.00 0.00 H new ATOM 0 HG1 THR A 40 4.804 -3.556 6.811 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.874 -4.337 9.032 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.046 -4.724 7.749 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.046 -3.257 7.629 1.00 0.00 H new ATOM 576 N GLN A 41 8.420 -5.411 4.839 1.00 0.00 N ATOM 577 CA GLN A 41 9.560 -6.178 4.366 1.00 0.00 C ATOM 578 C GLN A 41 10.864 -5.447 4.691 1.00 0.00 C ATOM 579 O GLN A 41 10.843 -4.294 5.121 1.00 0.00 O ATOM 580 CB GLN A 41 9.448 -6.459 2.866 1.00 0.00 C ATOM 581 CG GLN A 41 8.106 -7.113 2.530 1.00 0.00 C ATOM 582 CD GLN A 41 8.007 -8.510 3.148 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.840 -8.929 3.934 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.944 -9.203 2.750 1.00 0.00 N ATOM 0 H GLN A 41 8.557 -4.400 4.841 1.00 0.00 H new ATOM 0 HA GLN A 41 9.566 -7.138 4.882 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.553 -5.528 2.309 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.263 -7.111 2.553 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.291 -6.490 2.899 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.991 -7.181 1.448 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.285 -8.791 2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.787 -10.146 3.106 1.00 0.00 H new ATOM 593 N ARG A 42 11.968 -6.146 4.472 1.00 0.00 N ATOM 594 CA ARG A 42 13.279 -5.577 4.736 1.00 0.00 C ATOM 595 C ARG A 42 13.797 -4.841 3.499 1.00 0.00 C ATOM 596 O ARG A 42 13.070 -4.676 2.520 1.00 0.00 O ATOM 597 CB ARG A 42 14.281 -6.663 5.132 1.00 0.00 C ATOM 598 CG ARG A 42 14.684 -7.505 3.920 1.00 0.00 C ATOM 599 CD ARG A 42 14.410 -8.990 4.168 1.00 0.00 C ATOM 600 NE ARG A 42 15.432 -9.814 3.483 1.00 0.00 N ATOM 601 CZ ARG A 42 15.463 -10.027 2.150 1.00 0.00 C ATOM 602 NH1 ARG A 42 14.529 -9.477 1.346 1.00 0.00 N ATOM 603 NH2 ARG A 42 16.422 -10.781 1.646 1.00 0.00 N ATOM 0 H ARG A 42 11.982 -7.101 4.115 1.00 0.00 H new ATOM 0 HA ARG A 42 13.175 -4.875 5.564 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.167 -6.203 5.571 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.844 -7.305 5.896 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.132 -7.172 3.041 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.743 -7.358 3.706 1.00 0.00 H new ATOM 0 HD2 ARG A 42 14.422 -9.197 5.238 1.00 0.00 H new ATOM 0 HD3 ARG A 42 13.416 -9.251 3.804 1.00 0.00 H new ATOM 0 HE ARG A 42 16.158 -10.248 4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 42 13.792 -8.895 1.744 1.00 0.00 H new ATOM 0 HH12 ARG A 42 14.560 -9.643 0.340 1.00 0.00 H new ATOM 0 HH21 ARG A 42 17.124 -11.192 2.261 1.00 0.00 H new ATOM 0 HH22 ARG A 42 16.461 -10.953 0.641 1.00 0.00 H new ATOM 616 N ALA A 43 15.050 -4.418 3.583 1.00 0.00 N ATOM 617 CA ALA A 43 15.674 -3.703 2.482 1.00 0.00 C ATOM 618 C ALA A 43 15.860 -4.657 1.301 1.00 0.00 C ATOM 619 O ALA A 43 16.361 -5.768 1.468 1.00 0.00 O ATOM 620 CB ALA A 43 16.996 -3.094 2.954 1.00 0.00 C ATOM 0 H ALA A 43 15.650 -4.557 4.396 1.00 0.00 H new ATOM 0 HA ALA A 43 15.039 -2.883 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.465 -2.558 2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.806 -2.402 3.775 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.661 -3.888 3.295 1.00 0.00 H new ATOM 626 N GLY A 44 15.447 -4.189 0.132 1.00 0.00 N ATOM 627 CA GLY A 44 15.561 -4.986 -1.077 1.00 0.00 C ATOM 628 C GLY A 44 14.376 -5.943 -1.217 1.00 0.00 C ATOM 629 O GLY A 44 14.512 -7.144 -0.988 1.00 0.00 O ATOM 0 H GLY A 44 15.033 -3.267 -0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.608 -4.330 -1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.491 -5.554 -1.056 1.00 0.00 H new ATOM 633 N VAL A 45 13.239 -5.375 -1.592 1.00 0.00 N ATOM 634 CA VAL A 45 12.030 -6.163 -1.765 1.00 0.00 C ATOM 635 C VAL A 45 10.899 -5.253 -2.248 1.00 0.00 C ATOM 636 O VAL A 45 11.001 -4.030 -2.163 1.00 0.00 O ATOM 637 CB VAL A 45 11.693 -6.896 -0.465 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.856 -6.013 0.462 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.982 -8.220 -0.752 1.00 0.00 C ATOM 0 H VAL A 45 13.129 -4.379 -1.781 1.00 0.00 H new ATOM 0 HA VAL A 45 12.179 -6.929 -2.526 1.00 0.00 H new ATOM 0 HB VAL A 45 12.629 -7.122 0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.631 -6.558 1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.414 -5.109 0.706 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.926 -5.741 -0.037 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.753 -8.722 0.188 1.00 0.00 H new ATOM 0 HG22 VAL A 45 10.056 -8.026 -1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.629 -8.857 -1.355 1.00 0.00 H new ATOM 649 N TRP A 46 9.846 -5.885 -2.745 1.00 0.00 N ATOM 650 CA TRP A 46 8.697 -5.148 -3.243 1.00 0.00 C ATOM 651 C TRP A 46 7.554 -5.321 -2.240 1.00 0.00 C ATOM 652 O TRP A 46 7.051 -6.427 -2.052 1.00 0.00 O ATOM 653 CB TRP A 46 8.325 -5.600 -4.656 1.00 0.00 C ATOM 654 CG TRP A 46 8.981 -4.776 -5.766 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.092 -5.061 -6.459 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.518 -3.512 -6.286 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.377 -4.077 -7.383 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.390 -3.105 -7.275 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.399 -2.737 -5.932 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.234 -1.913 -7.991 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.257 -1.548 -6.657 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.127 -1.125 -7.656 1.00 0.00 C ATOM 0 H TRP A 46 9.764 -6.899 -2.814 1.00 0.00 H new ATOM 0 HA TRP A 46 8.928 -4.086 -3.329 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.608 -6.646 -4.778 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.242 -5.547 -4.770 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.689 -5.949 -6.313 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.168 -4.065 -8.027 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.704 -3.036 -5.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.931 -1.617 -8.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.413 -0.915 -6.424 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.949 -0.193 -8.171 1.00 0.00 H new ATOM 673 N ALA A 47 7.178 -4.210 -1.623 1.00 0.00 N ATOM 674 CA ALA A 47 6.104 -4.225 -0.644 1.00 0.00 C ATOM 675 C ALA A 47 4.786 -3.866 -1.333 1.00 0.00 C ATOM 676 O ALA A 47 4.528 -2.697 -1.617 1.00 0.00 O ATOM 677 CB ALA A 47 6.443 -3.268 0.501 1.00 0.00 C ATOM 0 H ALA A 47 7.598 -3.294 -1.782 1.00 0.00 H new ATOM 0 HA ALA A 47 5.991 -5.220 -0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.637 -3.279 1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.372 -3.584 0.976 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.562 -2.258 0.108 1.00 0.00 H new ATOM 683 N LYS A 48 3.987 -4.893 -1.583 1.00 0.00 N ATOM 684 CA LYS A 48 2.702 -4.700 -2.234 1.00 0.00 C ATOM 685 C LYS A 48 1.580 -5.016 -1.242 1.00 0.00 C ATOM 686 O LYS A 48 1.521 -6.117 -0.697 1.00 0.00 O ATOM 687 CB LYS A 48 2.629 -5.516 -3.526 1.00 0.00 C ATOM 688 CG LYS A 48 3.995 -5.581 -4.212 1.00 0.00 C ATOM 689 CD LYS A 48 3.866 -5.334 -5.716 1.00 0.00 C ATOM 690 CE LYS A 48 4.143 -6.614 -6.507 1.00 0.00 C ATOM 691 NZ LYS A 48 2.990 -6.948 -7.373 1.00 0.00 N ATOM 0 H LYS A 48 4.204 -5.861 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 48 2.579 -3.659 -2.534 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.281 -6.525 -3.304 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.900 -5.069 -4.202 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.662 -4.838 -3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.447 -6.557 -4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.864 -4.971 -5.944 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.564 -4.555 -6.022 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.038 -6.486 -7.116 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.340 -7.437 -5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.195 -7.819 -7.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.144 -7.091 -6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.820 -6.169 -8.041 1.00 0.00 H new ATOM 704 N ALA A 49 0.718 -4.031 -1.040 1.00 0.00 N ATOM 705 CA ALA A 49 -0.399 -4.190 -0.124 1.00 0.00 C ATOM 706 C ALA A 49 -1.711 -4.056 -0.898 1.00 0.00 C ATOM 707 O ALA A 49 -1.794 -3.294 -1.860 1.00 0.00 O ATOM 708 CB ALA A 49 -0.281 -3.166 1.007 1.00 0.00 C ATOM 0 H ALA A 49 0.770 -3.120 -1.495 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.385 -5.181 0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.119 -3.285 1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.654 -3.323 1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.295 -2.159 0.589 1.00 0.00 H new ATOM 714 N THR A 50 -2.705 -4.809 -0.450 1.00 0.00 N ATOM 715 CA THR A 50 -4.010 -4.784 -1.089 1.00 0.00 C ATOM 716 C THR A 50 -5.118 -4.937 -0.045 1.00 0.00 C ATOM 717 O THR A 50 -4.932 -5.606 0.970 1.00 0.00 O ATOM 718 CB THR A 50 -4.032 -5.875 -2.162 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.893 -5.160 -3.386 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.398 -6.553 -2.279 1.00 0.00 C ATOM 0 H THR A 50 -2.633 -5.440 0.348 1.00 0.00 H new ATOM 0 HA THR A 50 -4.194 -3.826 -1.575 1.00 0.00 H new ATOM 0 HB THR A 50 -3.274 -6.624 -1.934 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.896 -5.791 -4.136 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.359 -7.318 -3.054 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.658 -7.014 -1.326 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.152 -5.810 -2.540 1.00 0.00 H new ATOM 728 N VAL A 51 -6.247 -4.304 -0.330 1.00 0.00 N ATOM 729 CA VAL A 51 -7.385 -4.360 0.571 1.00 0.00 C ATOM 730 C VAL A 51 -8.613 -3.772 -0.127 1.00 0.00 C ATOM 731 O VAL A 51 -8.499 -2.807 -0.881 1.00 0.00 O ATOM 732 CB VAL A 51 -7.047 -3.652 1.885 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.580 -4.653 2.943 1.00 0.00 C ATOM 734 CG2 VAL A 51 -6.000 -2.558 1.665 1.00 0.00 C ATOM 0 H VAL A 51 -6.398 -3.750 -1.173 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.620 -5.393 0.825 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.956 -3.176 2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.346 -4.124 3.867 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.371 -5.379 3.131 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.690 -5.171 2.586 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.778 -2.071 2.614 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.089 -3.002 1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.386 -1.821 0.961 1.00 0.00 H new ATOM 744 N GLY A 52 -9.758 -4.378 0.150 1.00 0.00 N ATOM 745 CA GLY A 52 -11.005 -3.927 -0.443 1.00 0.00 C ATOM 746 C GLY A 52 -11.215 -4.552 -1.823 1.00 0.00 C ATOM 747 O GLY A 52 -10.428 -5.394 -2.253 1.00 0.00 O ATOM 0 H GLY A 52 -9.848 -5.177 0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.838 -4.190 0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.998 -2.840 -0.529 1.00 0.00 H new ATOM 751 N ARG A 53 -12.281 -4.117 -2.479 1.00 0.00 N ATOM 752 CA ARG A 53 -12.604 -4.624 -3.802 1.00 0.00 C ATOM 753 C ARG A 53 -14.105 -4.895 -3.914 1.00 0.00 C ATOM 754 O ARG A 53 -14.567 -5.993 -3.607 1.00 0.00 O ATOM 755 CB ARG A 53 -11.836 -5.914 -4.100 1.00 0.00 C ATOM 756 CG ARG A 53 -12.386 -6.602 -5.351 1.00 0.00 C ATOM 757 CD ARG A 53 -12.117 -8.108 -5.312 1.00 0.00 C ATOM 758 NE ARG A 53 -13.228 -8.802 -4.624 1.00 0.00 N ATOM 759 CZ ARG A 53 -13.483 -10.123 -4.741 1.00 0.00 C ATOM 760 NH1 ARG A 53 -12.707 -10.904 -5.522 1.00 0.00 N ATOM 761 NH2 ARG A 53 -14.503 -10.639 -4.081 1.00 0.00 N ATOM 0 H ARG A 53 -12.932 -3.419 -2.119 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.313 -3.865 -4.528 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.779 -5.688 -4.240 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.908 -6.590 -3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.458 -6.422 -5.427 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -11.926 -6.170 -6.240 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -12.009 -8.493 -6.326 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -11.178 -8.305 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.839 -8.248 -4.024 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.921 -10.497 -6.029 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.907 -11.901 -5.605 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -15.085 -10.042 -3.494 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.709 -11.635 -4.158 1.00 0.00 H new ATOM 774 N ASN A 54 -14.827 -3.875 -4.356 1.00 0.00 N ATOM 775 CA ASN A 54 -16.267 -3.989 -4.512 1.00 0.00 C ATOM 776 C ASN A 54 -16.754 -2.928 -5.501 1.00 0.00 C ATOM 777 O ASN A 54 -17.293 -3.259 -6.556 1.00 0.00 O ATOM 778 CB ASN A 54 -16.985 -3.759 -3.181 1.00 0.00 C ATOM 779 CG ASN A 54 -17.767 -5.004 -2.757 1.00 0.00 C ATOM 780 OD1 ASN A 54 -18.401 -5.611 -3.757 1.00 0.00 O flip ATOM 781 ND2 ASN A 54 -17.792 -5.389 -1.600 1.00 0.00 N flip ATOM 0 H ASN A 54 -14.441 -2.966 -4.611 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.489 -4.993 -4.873 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.257 -3.503 -2.411 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.665 -2.912 -3.272 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -17.283 -4.876 -0.881 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.322 -6.224 -1.352 1.00 0.00 H new ATOM 788 N LEU A 55 -16.546 -1.675 -5.126 1.00 0.00 N ATOM 789 CA LEU A 55 -16.957 -0.563 -5.967 1.00 0.00 C ATOM 790 C LEU A 55 -16.297 0.722 -5.464 1.00 0.00 C ATOM 791 O LEU A 55 -15.705 0.740 -4.386 1.00 0.00 O ATOM 792 CB LEU A 55 -18.483 -0.483 -6.040 1.00 0.00 C ATOM 793 CG LEU A 55 -19.056 0.372 -7.172 1.00 0.00 C ATOM 794 CD1 LEU A 55 -18.443 -0.018 -8.518 1.00 0.00 C ATOM 795 CD2 LEU A 55 -20.584 0.298 -7.195 1.00 0.00 C ATOM 0 H LEU A 55 -16.098 -1.404 -4.251 1.00 0.00 H new ATOM 0 HA LEU A 55 -16.619 -0.715 -6.992 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.876 -1.495 -6.141 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.852 -0.091 -5.092 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.787 1.411 -6.985 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -18.868 0.605 -9.305 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -17.363 0.128 -8.482 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.661 -1.065 -8.727 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.966 0.914 -8.009 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.896 -0.736 -7.345 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -20.980 0.662 -6.247 1.00 0.00 H new ATOM 807 N THR A 56 -16.420 1.767 -6.270 1.00 0.00 N ATOM 808 CA THR A 56 -15.843 3.054 -5.921 1.00 0.00 C ATOM 809 C THR A 56 -15.818 3.232 -4.402 1.00 0.00 C ATOM 810 O THR A 56 -16.780 2.887 -3.717 1.00 0.00 O ATOM 811 CB THR A 56 -16.637 4.141 -6.648 1.00 0.00 C ATOM 812 OG1 THR A 56 -17.963 3.996 -6.147 1.00 0.00 O ATOM 813 CG2 THR A 56 -16.772 3.864 -8.147 1.00 0.00 C ATOM 0 H THR A 56 -16.911 1.748 -7.164 1.00 0.00 H new ATOM 0 HA THR A 56 -14.803 3.122 -6.242 1.00 0.00 H new ATOM 0 HB THR A 56 -16.152 5.106 -6.500 1.00 0.00 H new ATOM 0 HG1 THR A 56 -18.545 4.664 -6.565 1.00 0.00 H new ATOM 0 HG21 THR A 56 -17.344 4.665 -8.615 1.00 0.00 H new ATOM 0 HG22 THR A 56 -15.781 3.814 -8.598 1.00 0.00 H new ATOM 0 HG23 THR A 56 -17.287 2.915 -8.297 1.00 0.00 H new ATOM 821 N GLU A 57 -14.709 3.772 -3.919 1.00 0.00 N ATOM 822 CA GLU A 57 -14.546 4.001 -2.494 1.00 0.00 C ATOM 823 C GLU A 57 -13.204 4.680 -2.215 1.00 0.00 C ATOM 824 O GLU A 57 -12.321 4.695 -3.071 1.00 0.00 O ATOM 825 CB GLU A 57 -14.671 2.692 -1.711 1.00 0.00 C ATOM 826 CG GLU A 57 -13.865 1.575 -2.377 1.00 0.00 C ATOM 827 CD GLU A 57 -14.511 0.210 -2.129 1.00 0.00 C ATOM 828 OE1 GLU A 57 -15.745 0.111 -2.068 1.00 0.00 O ATOM 829 OE2 GLU A 57 -13.682 -0.769 -2.000 1.00 0.00 O ATOM 0 H GLU A 57 -13.914 4.058 -4.490 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.343 4.665 -2.159 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.319 2.840 -0.690 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.719 2.401 -1.648 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -13.797 1.760 -3.449 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.847 1.575 -1.989 1.00 0.00 H new ATOM 837 N LYS A 58 -13.092 5.227 -1.013 1.00 0.00 N ATOM 838 CA LYS A 58 -11.873 5.907 -0.611 1.00 0.00 C ATOM 839 C LYS A 58 -10.915 4.896 0.022 1.00 0.00 C ATOM 840 O LYS A 58 -11.291 3.751 0.271 1.00 0.00 O ATOM 841 CB LYS A 58 -12.197 7.097 0.295 1.00 0.00 C ATOM 842 CG LYS A 58 -12.857 8.226 -0.499 1.00 0.00 C ATOM 843 CD LYS A 58 -11.834 8.950 -1.377 1.00 0.00 C ATOM 844 CE LYS A 58 -11.757 10.435 -1.018 1.00 0.00 C ATOM 845 NZ LYS A 58 -11.576 11.254 -2.237 1.00 0.00 N ATOM 0 H LYS A 58 -13.826 5.213 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.366 6.326 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.860 6.777 1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.283 7.462 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.654 7.820 -1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.320 8.936 0.187 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -10.853 8.491 -1.253 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.107 8.840 -2.426 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -12.668 10.738 -0.501 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.928 10.607 -0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.526 12.259 -1.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.695 10.976 -2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.380 11.103 -2.879 1.00 0.00 H new ATOM 858 N ALA A 59 -9.696 5.355 0.264 1.00 0.00 N ATOM 859 CA ALA A 59 -8.681 4.504 0.863 1.00 0.00 C ATOM 860 C ALA A 59 -7.568 5.378 1.445 1.00 0.00 C ATOM 861 O ALA A 59 -7.429 6.542 1.073 1.00 0.00 O ATOM 862 CB ALA A 59 -8.161 3.516 -0.183 1.00 0.00 C ATOM 0 H ALA A 59 -9.388 6.305 0.056 1.00 0.00 H new ATOM 0 HA ALA A 59 -9.103 3.920 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.400 2.878 0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.985 2.900 -0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.727 4.065 -1.018 1.00 0.00 H new ATOM 868 N SER A 60 -6.803 4.782 2.348 1.00 0.00 N ATOM 869 CA SER A 60 -5.707 5.492 2.985 1.00 0.00 C ATOM 870 C SER A 60 -4.391 4.753 2.736 1.00 0.00 C ATOM 871 O SER A 60 -4.219 3.617 3.175 1.00 0.00 O ATOM 872 CB SER A 60 -5.951 5.648 4.488 1.00 0.00 C ATOM 873 OG SER A 60 -7.107 4.934 4.918 1.00 0.00 O ATOM 0 H SER A 60 -6.921 3.816 2.653 1.00 0.00 H new ATOM 0 HA SER A 60 -5.646 6.489 2.549 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.079 5.290 5.036 1.00 0.00 H new ATOM 0 HB3 SER A 60 -6.067 6.705 4.729 1.00 0.00 H new ATOM 0 HG SER A 60 -7.228 5.057 5.883 1.00 0.00 H new ATOM 879 N PHE A 61 -3.494 5.428 2.032 1.00 0.00 N ATOM 880 CA PHE A 61 -2.199 4.850 1.718 1.00 0.00 C ATOM 881 C PHE A 61 -1.101 5.459 2.592 1.00 0.00 C ATOM 882 O PHE A 61 -0.926 6.673 2.670 1.00 0.00 O ATOM 883 CB PHE A 61 -1.906 5.176 0.252 1.00 0.00 C ATOM 884 CG PHE A 61 -3.055 4.839 -0.701 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.188 3.575 -1.185 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.942 5.803 -1.064 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.254 3.262 -2.070 1.00 0.00 C ATOM 888 CE2 PHE A 61 -5.008 5.491 -1.949 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.141 4.227 -2.433 1.00 0.00 C ATOM 0 H PHE A 61 -3.639 6.371 1.670 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.218 3.775 1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.675 6.238 0.165 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -1.016 4.630 -0.060 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.483 2.809 -0.896 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.836 6.807 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.360 2.258 -2.454 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.713 6.257 -2.237 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.952 3.989 -3.106 1.00 0.00 H new ATOM 899 N TYR A 62 -0.354 4.575 3.258 1.00 0.00 N ATOM 900 CA TYR A 62 0.726 4.991 4.130 1.00 0.00 C ATOM 901 C TYR A 62 2.000 4.242 3.767 1.00 0.00 C ATOM 902 O TYR A 62 1.948 3.203 3.113 1.00 0.00 O ATOM 903 CB TYR A 62 0.337 4.725 5.582 1.00 0.00 C ATOM 904 CG TYR A 62 -1.027 5.262 5.948 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.299 6.629 5.818 1.00 0.00 C ATOM 906 CD2 TYR A 62 -2.018 4.392 6.418 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.563 7.126 6.158 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.281 4.889 6.758 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.554 6.256 6.628 1.00 0.00 C ATOM 910 OH TYR A 62 -4.785 6.740 6.960 1.00 0.00 O ATOM 0 H TYR A 62 -0.485 3.565 3.204 1.00 0.00 H new ATOM 0 HA TYR A 62 0.908 6.058 4.006 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.357 3.651 5.764 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.083 5.173 6.238 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.534 7.300 5.456 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.808 3.337 6.518 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.773 8.181 6.058 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.045 4.218 7.121 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.354 6.004 7.267 1.00 0.00 H new ATOM 920 N TYR A 63 3.148 4.773 4.196 1.00 0.00 N ATOM 921 CA TYR A 63 4.427 4.154 3.913 1.00 0.00 C ATOM 922 C TYR A 63 5.482 4.687 4.872 1.00 0.00 C ATOM 923 O TYR A 63 5.182 5.602 5.637 1.00 0.00 O ATOM 924 CB TYR A 63 4.819 4.437 2.466 1.00 0.00 C ATOM 925 CG TYR A 63 4.421 5.815 1.993 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.315 6.867 2.911 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.159 6.041 0.636 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.946 8.144 2.472 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.790 7.318 0.198 1.00 0.00 C ATOM 930 CZ TYR A 63 3.684 8.370 1.116 1.00 0.00 C ATOM 931 OH TYR A 63 3.324 9.614 0.688 1.00 0.00 O ATOM 0 H TYR A 63 3.208 5.633 4.741 1.00 0.00 H new ATOM 0 HA TYR A 63 4.352 3.075 4.051 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.898 4.323 2.361 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.355 3.692 1.820 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.518 6.693 3.957 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.242 5.230 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.863 8.955 3.180 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.587 7.492 -0.848 1.00 0.00 H new ATOM 0 HH TYR A 63 3.180 9.598 -0.281 1.00 0.00 H new ATOM 941 N ASN A 64 6.677 4.117 4.816 1.00 0.00 N ATOM 942 CA ASN A 64 7.754 4.551 5.689 1.00 0.00 C ATOM 943 C ASN A 64 8.998 3.703 5.416 1.00 0.00 C ATOM 944 O ASN A 64 8.980 2.828 4.552 1.00 0.00 O ATOM 945 CB ASN A 64 7.376 4.376 7.161 1.00 0.00 C ATOM 946 CG ASN A 64 6.766 5.661 7.726 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.695 5.666 8.310 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.507 6.746 7.522 1.00 0.00 N ATOM 0 H ASN A 64 6.923 3.359 4.180 1.00 0.00 H new ATOM 0 HA ASN A 64 7.945 5.605 5.490 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.665 3.556 7.263 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.260 4.105 7.738 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.188 7.653 7.862 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.395 6.671 7.025 1.00 0.00 H new ATOM 955 N PHE A 65 10.049 3.992 6.170 1.00 0.00 N ATOM 956 CA PHE A 65 11.299 3.267 6.021 1.00 0.00 C ATOM 957 C PHE A 65 12.172 3.416 7.268 1.00 0.00 C ATOM 958 O PHE A 65 12.091 4.423 7.970 1.00 0.00 O ATOM 959 CB PHE A 65 12.031 3.879 4.825 1.00 0.00 C ATOM 960 CG PHE A 65 11.127 4.680 3.886 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.463 4.050 2.880 1.00 0.00 C ATOM 962 CD2 PHE A 65 10.988 6.022 4.056 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.624 4.794 2.008 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.149 6.766 3.185 1.00 0.00 C ATOM 965 CZ PHE A 65 9.485 6.136 2.179 1.00 0.00 C ATOM 0 H PHE A 65 10.060 4.719 6.886 1.00 0.00 H new ATOM 0 HA PHE A 65 11.098 2.206 5.876 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.824 4.530 5.192 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.510 3.081 4.258 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.574 2.984 2.744 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.516 6.522 4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.096 4.294 1.209 1.00 0.00 H new ATOM 0 HE2 PHE A 65 10.038 7.832 3.321 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.847 6.702 1.516 1.00 0.00 H new ATOM 975 N TRP A 66 12.987 2.398 7.507 1.00 0.00 N ATOM 976 CA TRP A 66 13.873 2.404 8.658 1.00 0.00 C ATOM 977 C TRP A 66 14.930 1.318 8.446 1.00 0.00 C ATOM 978 O TRP A 66 14.746 0.177 8.867 1.00 0.00 O ATOM 979 CB TRP A 66 13.086 2.226 9.958 1.00 0.00 C ATOM 980 CG TRP A 66 12.398 0.865 10.087 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.924 -0.287 10.526 1.00 0.00 C ATOM 982 CD2 TRP A 66 11.027 0.560 9.755 1.00 0.00 C ATOM 983 NE1 TRP A 66 11.996 -1.308 10.501 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.806 -0.777 10.018 1.00 0.00 C ATOM 985 CE3 TRP A 66 10.007 1.385 9.250 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.573 -1.406 9.806 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.782 0.742 9.044 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.543 -0.603 9.303 1.00 0.00 C ATOM 0 H TRP A 66 13.052 1.564 6.923 1.00 0.00 H new ATOM 0 HA TRP A 66 14.376 3.367 8.752 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.763 2.361 10.802 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.332 3.011 10.025 1.00 0.00 H new ATOM 0 HD1 TRP A 66 13.945 -0.402 10.858 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.154 -2.275 10.785 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.157 2.433 9.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.425 -2.454 10.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.964 1.332 8.657 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.567 -1.026 9.117 1.00 0.00 H new