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 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 THR OG1 : rot -160:sc= -0.433 USER MOD Set 2.1: A 19 HIS :FLIP no HD1:sc= -0.577 F(o=-4.6,f=-2.9) USER MOD Set 2.2: A 21 SER OG : rot 160:sc= -0.369 USER MOD Set 2.3: A 22 LYS NZ :NH3+ -176:sc= -1.93 (180deg=-2.18) USER MOD Single : A 3 THR OG1 : rot 28:sc= 0.449 USER MOD Single : A 5 GLN : amide:sc= -0.841! X(o=-0.84!,f=-0.76) USER MOD Single : A 6 HIS : no HE2:sc= -0.104 X(o=-0.1,f=-0.23) USER MOD Single : A 8 TYR OH : rot 120:sc= -4.42! USER MOD Single : A 11 SER OG : rot 89:sc= -2.63 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= -0.302 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.7 K(o=-1.7,f=-5.4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.0461 F(o=-1.6,f=0.046) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -4.27! K(o=-4.3!,f=-4.8) USER MOD Single : A 25 SER OG : rot -118:sc= 0.915 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.24! C(o=-3.2!,f=-2.8!) USER MOD Single : A 31 ASN : amide:sc=-0.00201 K(o=-0.002,f=-1.5) USER MOD Single : A 32 ASN : amide:sc= -5.19! C(o=-5.2!,f=-7.3!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -4.57! C(o=-4.6!,f=-7.6!) USER MOD Single : A 41 GLN : amide:sc= -4.13! C(o=-4.1!,f=-8.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 46:sc= 0.0932 USER MOD Single : A 54 ASN : amide:sc= -0.766 X(o=-0.77,f=-0.29) 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= -0.574 USER MOD Single : A 62 TYR OH : rot 180:sc= -0.262 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -2.7! C(o=-2.7!,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 24 N THR A 3 10.793 3.558 -5.160 1.00 0.00 N ATOM 25 CA THR A 3 9.784 3.577 -6.206 1.00 0.00 C ATOM 26 C THR A 3 8.391 3.378 -5.606 1.00 0.00 C ATOM 27 O THR A 3 8.076 2.301 -5.103 1.00 0.00 O ATOM 28 CB THR A 3 10.157 2.514 -7.242 1.00 0.00 C ATOM 29 OG1 THR A 3 11.500 2.833 -7.598 1.00 0.00 O ATOM 30 CG2 THR A 3 9.377 2.671 -8.548 1.00 0.00 C ATOM 0 HA THR A 3 9.752 4.544 -6.708 1.00 0.00 H new ATOM 0 HB THR A 3 9.974 1.523 -6.828 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.939 3.283 -6.847 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.679 1.892 -9.248 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.309 2.583 -8.347 1.00 0.00 H new ATOM 0 HG23 THR A 3 9.586 3.649 -8.981 1.00 0.00 H new ATOM 38 N TRP A 4 7.594 4.434 -5.680 1.00 0.00 N ATOM 39 CA TRP A 4 6.242 4.389 -5.151 1.00 0.00 C ATOM 40 C TRP A 4 5.275 4.274 -6.331 1.00 0.00 C ATOM 41 O TRP A 4 5.459 4.930 -7.355 1.00 0.00 O ATOM 42 CB TRP A 4 5.959 5.604 -4.264 1.00 0.00 C ATOM 43 CG TRP A 4 4.712 5.460 -3.390 1.00 0.00 C ATOM 44 CD1 TRP A 4 4.305 4.382 -2.705 1.00 0.00 C ATOM 45 CD2 TRP A 4 3.721 6.477 -3.132 1.00 0.00 C ATOM 46 NE1 TRP A 4 3.128 4.629 -2.028 1.00 0.00 N ATOM 47 CE2 TRP A 4 2.762 5.943 -2.295 1.00 0.00 C ATOM 48 CE3 TRP A 4 3.638 7.803 -3.590 1.00 0.00 C ATOM 49 CZ2 TRP A 4 1.650 6.665 -1.844 1.00 0.00 C ATOM 50 CZ3 TRP A 4 2.521 8.512 -3.130 1.00 0.00 C ATOM 51 CH2 TRP A 4 1.546 7.989 -2.288 1.00 0.00 C ATOM 0 H TRP A 4 7.859 5.326 -6.098 1.00 0.00 H new ATOM 0 HA TRP A 4 6.110 3.520 -4.506 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.822 5.781 -3.622 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.847 6.484 -4.897 1.00 0.00 H new ATOM 0 HD1 TRP A 4 4.832 3.439 -2.685 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.620 3.969 -1.440 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.377 8.241 -4.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.913 6.225 -1.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.409 9.537 -3.452 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.712 8.601 -1.978 1.00 0.00 H new ATOM 62 N GLN A 5 4.267 3.434 -6.149 1.00 0.00 N ATOM 63 CA GLN A 5 3.272 3.223 -7.186 1.00 0.00 C ATOM 64 C GLN A 5 1.894 2.993 -6.562 1.00 0.00 C ATOM 65 O GLN A 5 1.479 1.852 -6.367 1.00 0.00 O ATOM 66 CB GLN A 5 3.664 2.055 -8.094 1.00 0.00 C ATOM 67 CG GLN A 5 4.127 2.556 -9.463 1.00 0.00 C ATOM 68 CD GLN A 5 3.265 3.728 -9.938 1.00 0.00 C ATOM 69 OE1 GLN A 5 2.134 3.568 -10.366 1.00 0.00 O ATOM 70 NE2 GLN A 5 3.862 4.913 -9.839 1.00 0.00 N ATOM 0 H GLN A 5 4.118 2.891 -5.298 1.00 0.00 H new ATOM 0 HA GLN A 5 3.225 4.120 -7.803 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.461 1.477 -7.626 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.814 1.384 -8.217 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.170 2.867 -9.407 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.075 1.744 -10.188 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.811 4.977 -9.472 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.370 5.758 -10.131 1.00 0.00 H new ATOM 79 N HIS A 6 1.223 4.096 -6.264 1.00 0.00 N ATOM 80 CA HIS A 6 -0.099 4.029 -5.665 1.00 0.00 C ATOM 81 C HIS A 6 -1.164 4.172 -6.754 1.00 0.00 C ATOM 82 O HIS A 6 -1.053 5.032 -7.627 1.00 0.00 O ATOM 83 CB HIS A 6 -0.245 5.070 -4.553 1.00 0.00 C ATOM 84 CG HIS A 6 -1.234 6.168 -4.865 1.00 0.00 C ATOM 85 ND1 HIS A 6 -2.513 6.196 -4.337 1.00 0.00 N ATOM 86 CD2 HIS A 6 -1.119 7.274 -5.654 1.00 0.00 C ATOM 87 CE1 HIS A 6 -3.131 7.275 -4.795 1.00 0.00 C ATOM 88 NE2 HIS A 6 -2.265 7.941 -5.612 1.00 0.00 N ATOM 0 H HIS A 6 1.570 5.041 -6.426 1.00 0.00 H new ATOM 0 HA HIS A 6 -0.239 3.056 -5.194 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.554 4.567 -3.637 1.00 0.00 H new ATOM 0 HB3 HIS A 6 0.730 5.518 -4.358 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.912 5.504 -3.703 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -0.243 7.559 -6.218 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.142 7.574 -4.562 1.00 0.00 H new ATOM 96 N GLY A 7 -2.172 3.317 -6.667 1.00 0.00 N ATOM 97 CA GLY A 7 -3.256 3.336 -7.635 1.00 0.00 C ATOM 98 C GLY A 7 -4.590 2.992 -6.970 1.00 0.00 C ATOM 99 O GLY A 7 -4.705 2.888 -5.751 1.00 0.00 O ATOM 0 H GLY A 7 -2.261 2.606 -5.941 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.319 4.321 -8.097 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.049 2.623 -8.433 1.00 0.00 H new ATOM 103 N TYR A 8 -5.610 2.814 -7.812 1.00 0.00 N ATOM 104 CA TYR A 8 -6.940 2.484 -7.341 1.00 0.00 C ATOM 105 C TYR A 8 -7.738 1.833 -8.461 1.00 0.00 C ATOM 106 O TYR A 8 -8.122 2.528 -9.400 1.00 0.00 O ATOM 107 CB TYR A 8 -7.633 3.752 -6.850 1.00 0.00 C ATOM 108 CG TYR A 8 -8.602 3.510 -5.718 1.00 0.00 C ATOM 109 CD1 TYR A 8 -9.439 2.388 -5.741 1.00 0.00 C ATOM 110 CD2 TYR A 8 -8.665 4.408 -4.645 1.00 0.00 C ATOM 111 CE1 TYR A 8 -10.338 2.163 -4.691 1.00 0.00 C ATOM 112 CE2 TYR A 8 -9.564 4.183 -3.596 1.00 0.00 C ATOM 113 CZ TYR A 8 -10.400 3.061 -3.619 1.00 0.00 C ATOM 114 OH TYR A 8 -11.277 2.843 -2.596 1.00 0.00 O ATOM 0 H TYR A 8 -5.531 2.895 -8.826 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.872 1.778 -6.513 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.877 4.466 -6.524 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.167 4.210 -7.683 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.391 1.696 -6.569 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -8.020 5.274 -4.627 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.983 1.297 -4.708 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -9.612 4.875 -2.769 1.00 0.00 H new ATOM 0 HH TYR A 8 -10.782 2.751 -1.755 1.00 0.00 H new ATOM 124 N GLY A 9 -7.971 0.533 -8.346 1.00 0.00 N ATOM 125 CA GLY A 9 -8.723 -0.185 -9.360 1.00 0.00 C ATOM 126 C GLY A 9 -10.228 0.020 -9.175 1.00 0.00 C ATOM 127 O GLY A 9 -10.997 -0.939 -9.207 1.00 0.00 O ATOM 0 H GLY A 9 -7.652 -0.041 -7.566 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.425 0.159 -10.350 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.488 -1.248 -9.307 1.00 0.00 H new ATOM 131 N VAL A 10 -10.602 1.277 -8.987 1.00 0.00 N ATOM 132 CA VAL A 10 -12.001 1.621 -8.797 1.00 0.00 C ATOM 133 C VAL A 10 -12.739 0.422 -8.198 1.00 0.00 C ATOM 134 O VAL A 10 -13.538 -0.222 -8.876 1.00 0.00 O ATOM 135 CB VAL A 10 -12.607 2.097 -10.118 1.00 0.00 C ATOM 136 CG1 VAL A 10 -12.031 1.313 -11.299 1.00 0.00 C ATOM 137 CG2 VAL A 10 -14.134 1.999 -10.088 1.00 0.00 C ATOM 0 H VAL A 10 -9.961 2.070 -8.962 1.00 0.00 H new ATOM 0 HA VAL A 10 -12.099 2.448 -8.094 1.00 0.00 H new ATOM 0 HB VAL A 10 -12.341 3.146 -10.250 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.478 1.671 -12.226 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.951 1.456 -11.338 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -12.253 0.253 -11.175 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -14.539 2.344 -11.039 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -14.429 0.963 -9.922 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -14.523 2.621 -9.281 1.00 0.00 H new ATOM 147 N SER A 11 -12.445 0.158 -6.933 1.00 0.00 N ATOM 148 CA SER A 11 -13.071 -0.952 -6.235 1.00 0.00 C ATOM 149 C SER A 11 -12.183 -1.409 -5.076 1.00 0.00 C ATOM 150 O SER A 11 -12.682 -1.769 -4.011 1.00 0.00 O ATOM 151 CB SER A 11 -13.343 -2.118 -7.187 1.00 0.00 C ATOM 152 OG SER A 11 -14.715 -2.190 -7.566 1.00 0.00 O ATOM 0 H SER A 11 -11.782 0.694 -6.374 1.00 0.00 H new ATOM 0 HA SER A 11 -14.028 -0.611 -5.839 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.726 -2.009 -8.079 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.050 -3.052 -6.709 1.00 0.00 H new ATOM 0 HG SER A 11 -14.863 -1.641 -8.364 1.00 0.00 H new ATOM 158 N SER A 12 -10.881 -1.379 -5.323 1.00 0.00 N ATOM 159 CA SER A 12 -9.919 -1.786 -4.313 1.00 0.00 C ATOM 160 C SER A 12 -8.755 -0.794 -4.270 1.00 0.00 C ATOM 161 O SER A 12 -8.638 0.069 -5.138 1.00 0.00 O ATOM 162 CB SER A 12 -9.401 -3.200 -4.584 1.00 0.00 C ATOM 163 OG SER A 12 -9.698 -3.633 -5.909 1.00 0.00 O ATOM 0 H SER A 12 -10.470 -1.079 -6.207 1.00 0.00 H new ATOM 0 HA SER A 12 -10.420 -1.791 -3.345 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.323 -3.227 -4.427 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.845 -3.892 -3.868 1.00 0.00 H new ATOM 0 HG SER A 12 -9.349 -4.539 -6.043 1.00 0.00 H new ATOM 169 N ALA A 13 -7.923 -0.951 -3.250 1.00 0.00 N ATOM 170 CA ALA A 13 -6.773 -0.080 -3.082 1.00 0.00 C ATOM 171 C ALA A 13 -5.505 -0.930 -2.975 1.00 0.00 C ATOM 172 O ALA A 13 -5.425 -1.890 -2.213 1.00 0.00 O ATOM 173 CB ALA A 13 -6.982 0.811 -1.856 1.00 0.00 C ATOM 0 H ALA A 13 -8.023 -1.669 -2.532 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.659 0.575 -3.946 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.119 1.465 -1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.878 1.416 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.098 0.188 -0.969 1.00 0.00 H new ATOM 179 N TYR A 14 -4.503 -0.550 -3.770 1.00 0.00 N ATOM 180 CA TYR A 14 -3.236 -1.253 -3.789 1.00 0.00 C ATOM 181 C TYR A 14 -2.090 -0.256 -3.684 1.00 0.00 C ATOM 182 O TYR A 14 -2.224 0.858 -4.188 1.00 0.00 O ATOM 183 CB TYR A 14 -3.127 -2.068 -5.075 1.00 0.00 C ATOM 184 CG TYR A 14 -2.781 -1.237 -6.287 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.504 -0.676 -6.411 1.00 0.00 C ATOM 186 CD2 TYR A 14 -3.737 -1.028 -7.288 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.183 0.093 -7.536 1.00 0.00 C ATOM 188 CE2 TYR A 14 -3.416 -0.258 -8.413 1.00 0.00 C ATOM 189 CZ TYR A 14 -2.139 0.302 -8.537 1.00 0.00 C ATOM 190 OH TYR A 14 -1.826 1.052 -9.632 1.00 0.00 O ATOM 0 H TYR A 14 -4.553 0.244 -4.408 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.180 -1.931 -2.938 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.368 -2.839 -4.944 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.073 -2.579 -5.253 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.766 -0.837 -5.639 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.722 -1.460 -7.193 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.198 0.525 -7.632 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.154 -0.096 -9.185 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.601 1.097 -10.230 1.00 0.00 H new ATOM 200 N SER A 15 -1.005 -0.664 -3.044 1.00 0.00 N ATOM 201 CA SER A 15 0.145 0.210 -2.887 1.00 0.00 C ATOM 202 C SER A 15 1.436 -0.611 -2.928 1.00 0.00 C ATOM 203 O SER A 15 1.654 -1.475 -2.080 1.00 0.00 O ATOM 204 CB SER A 15 0.061 1.002 -1.581 1.00 0.00 C ATOM 205 OG SER A 15 0.424 2.368 -1.760 1.00 0.00 O ATOM 0 H SER A 15 -0.898 -1.589 -2.628 1.00 0.00 H new ATOM 0 HA SER A 15 0.148 0.922 -3.712 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.954 0.945 -1.187 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.717 0.547 -0.839 1.00 0.00 H new ATOM 0 HG SER A 15 0.356 2.840 -0.904 1.00 0.00 H new ATOM 211 N ASN A 16 2.258 -0.313 -3.923 1.00 0.00 N ATOM 212 CA ASN A 16 3.521 -1.013 -4.086 1.00 0.00 C ATOM 213 C ASN A 16 4.672 -0.011 -3.977 1.00 0.00 C ATOM 214 O ASN A 16 4.759 0.967 -4.716 1.00 0.00 O ATOM 215 CB ASN A 16 3.606 -1.682 -5.459 1.00 0.00 C ATOM 216 CG ASN A 16 2.287 -2.370 -5.817 1.00 0.00 C ATOM 217 OD1 ASN A 16 1.530 -2.800 -4.962 1.00 0.00 O ATOM 218 ND2 ASN A 16 2.056 -2.451 -7.124 1.00 0.00 N ATOM 0 H ASN A 16 2.074 0.404 -4.625 1.00 0.00 H new ATOM 0 HA ASN A 16 3.588 -1.774 -3.309 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.848 -0.936 -6.216 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.414 -2.413 -5.462 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.203 -2.894 -7.465 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.732 -2.070 -7.786 1.00 0.00 H new ATOM 225 N TYR A 17 5.566 -0.281 -3.023 1.00 0.00 N ATOM 226 CA TYR A 17 6.714 0.572 -2.790 1.00 0.00 C ATOM 227 C TYR A 17 7.978 -0.272 -2.717 1.00 0.00 C ATOM 228 O TYR A 17 8.018 -1.216 -1.929 1.00 0.00 O ATOM 229 CB TYR A 17 6.510 1.354 -1.495 1.00 0.00 C ATOM 230 CG TYR A 17 7.126 2.732 -1.520 1.00 0.00 C ATOM 231 CD1 TYR A 17 8.407 2.917 -2.054 1.00 0.00 C ATOM 232 CD2 TYR A 17 6.416 3.825 -1.009 1.00 0.00 C ATOM 233 CE1 TYR A 17 8.978 4.195 -2.077 1.00 0.00 C ATOM 234 CE2 TYR A 17 6.988 5.103 -1.031 1.00 0.00 C ATOM 235 CZ TYR A 17 8.269 5.288 -1.565 1.00 0.00 C ATOM 236 OH TYR A 17 8.825 6.533 -1.587 1.00 0.00 O ATOM 0 H TYR A 17 5.509 -1.088 -2.402 1.00 0.00 H new ATOM 0 HA TYR A 17 6.821 1.278 -3.613 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.442 1.446 -1.300 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.938 0.788 -0.667 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.955 2.074 -2.448 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.427 3.683 -0.598 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.966 4.338 -2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.441 5.946 -0.636 1.00 0.00 H new ATOM 0 HH TYR A 17 8.200 7.177 -1.194 1.00 0.00 H new ATOM 246 N HIS A 18 8.970 0.074 -3.524 1.00 0.00 N ATOM 247 CA HIS A 18 10.221 -0.666 -3.533 1.00 0.00 C ATOM 248 C HIS A 18 11.277 0.101 -2.736 1.00 0.00 C ATOM 249 O HIS A 18 11.190 1.320 -2.596 1.00 0.00 O ATOM 250 CB HIS A 18 10.662 -0.969 -4.966 1.00 0.00 C ATOM 251 CG HIS A 18 11.924 -1.794 -5.059 1.00 0.00 C ATOM 252 ND1 HIS A 18 12.116 -3.141 -4.971 1.00 0.00 N flip ATOM 253 CD2 HIS A 18 13.172 -1.234 -5.265 1.00 0.00 C flip ATOM 254 CE1 HIS A 18 13.411 -3.391 -5.116 1.00 0.00 C flip ATOM 255 NE2 HIS A 18 14.068 -2.209 -5.298 1.00 0.00 N flip ATOM 0 H HIS A 18 8.933 0.857 -4.177 1.00 0.00 H new ATOM 0 HA HIS A 18 10.081 -1.631 -3.047 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.857 -1.496 -5.479 1.00 0.00 H new ATOM 0 HB3 HIS A 18 10.815 -0.028 -5.495 1.00 0.00 H new ATOM 0 HD1 HIS A 18 11.387 -3.839 -4.819 1.00 0.00 H new ATOM 0 HD2 HIS A 18 13.380 -0.181 -5.380 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.869 -4.369 -5.094 1.00 0.00 H new ATOM 263 N HIS A 19 12.252 -0.644 -2.235 1.00 0.00 N ATOM 264 CA HIS A 19 13.324 -0.049 -1.456 1.00 0.00 C ATOM 265 C HIS A 19 14.489 -1.035 -1.349 1.00 0.00 C ATOM 266 O HIS A 19 14.286 -2.210 -1.044 1.00 0.00 O ATOM 267 CB HIS A 19 12.811 0.414 -0.091 1.00 0.00 C ATOM 268 CG HIS A 19 13.249 1.808 0.290 1.00 0.00 C ATOM 269 ND1 HIS A 19 12.572 2.992 0.267 1.00 0.00 N flip ATOM 270 CD2 HIS A 19 14.521 2.093 0.755 1.00 0.00 C flip ATOM 271 CE1 HIS A 19 13.386 3.948 0.697 1.00 0.00 C flip ATOM 272 NE2 HIS A 19 14.594 3.393 1.000 1.00 0.00 N flip ATOM 0 H HIS A 19 12.322 -1.655 -2.354 1.00 0.00 H new ATOM 0 HA HIS A 19 13.694 0.843 -1.961 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.722 0.374 -0.091 1.00 0.00 H new ATOM 0 HB3 HIS A 19 13.156 -0.285 0.671 1.00 0.00 H new ATOM 0 HD2 HIS A 19 15.318 1.378 0.894 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.133 4.994 0.791 1.00 0.00 H new ATOM 0 HE2 HIS A 19 15.411 3.891 1.353 1.00 0.00 H new ATOM 280 N GLY A 20 15.683 -0.521 -1.605 1.00 0.00 N ATOM 281 CA GLY A 20 16.880 -1.342 -1.542 1.00 0.00 C ATOM 282 C GLY A 20 17.984 -0.641 -0.747 1.00 0.00 C ATOM 283 O GLY A 20 19.158 -0.723 -1.104 1.00 0.00 O ATOM 0 H GLY A 20 15.847 0.454 -1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 20 16.645 -2.300 -1.078 1.00 0.00 H new ATOM 0 HA3 GLY A 20 17.233 -1.555 -2.551 1.00 0.00 H new ATOM 287 N SER A 21 17.567 0.031 0.316 1.00 0.00 N ATOM 288 CA SER A 21 18.506 0.746 1.164 1.00 0.00 C ATOM 289 C SER A 21 18.216 0.445 2.636 1.00 0.00 C ATOM 290 O SER A 21 19.128 0.132 3.400 1.00 0.00 O ATOM 291 CB SER A 21 18.442 2.253 0.908 1.00 0.00 C ATOM 292 OG SER A 21 17.317 2.855 1.543 1.00 0.00 O ATOM 0 H SER A 21 16.592 0.096 0.609 1.00 0.00 H new ATOM 0 HA SER A 21 19.513 0.406 0.922 1.00 0.00 H new ATOM 0 HB2 SER A 21 19.357 2.722 1.271 1.00 0.00 H new ATOM 0 HB3 SER A 21 18.394 2.437 -0.165 1.00 0.00 H new ATOM 0 HG SER A 21 17.471 3.818 1.636 1.00 0.00 H new ATOM 298 N LYS A 22 16.943 0.549 2.988 1.00 0.00 N ATOM 299 CA LYS A 22 16.522 0.292 4.355 1.00 0.00 C ATOM 300 C LYS A 22 15.122 -0.325 4.345 1.00 0.00 C ATOM 301 O LYS A 22 14.417 -0.258 3.339 1.00 0.00 O ATOM 302 CB LYS A 22 16.627 1.565 5.197 1.00 0.00 C ATOM 303 CG LYS A 22 15.341 2.390 5.106 1.00 0.00 C ATOM 304 CD LYS A 22 15.373 3.565 6.085 1.00 0.00 C ATOM 305 CE LYS A 22 15.969 4.811 5.427 1.00 0.00 C ATOM 306 NZ LYS A 22 17.150 4.451 4.611 1.00 0.00 N ATOM 0 H LYS A 22 16.190 0.808 2.351 1.00 0.00 H new ATOM 0 HA LYS A 22 17.186 -0.431 4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 22 16.822 1.303 6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 22 17.472 2.163 4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.215 2.762 4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.482 1.755 5.322 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.363 3.781 6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.961 3.296 6.962 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.219 5.292 4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.255 5.532 6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.583 5.315 4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.843 3.951 5.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.856 3.833 3.828 1.00 0.00 H new ATOM 319 N THR A 23 14.760 -0.912 5.476 1.00 0.00 N ATOM 320 CA THR A 23 13.457 -1.541 5.610 1.00 0.00 C ATOM 321 C THR A 23 12.354 -0.586 5.150 1.00 0.00 C ATOM 322 O THR A 23 12.520 0.632 5.205 1.00 0.00 O ATOM 323 CB THR A 23 13.299 -1.997 7.062 1.00 0.00 C ATOM 324 OG1 THR A 23 14.299 -2.999 7.222 1.00 0.00 O ATOM 325 CG2 THR A 23 11.984 -2.741 7.302 1.00 0.00 C ATOM 0 H THR A 23 15.347 -0.965 6.309 1.00 0.00 H new ATOM 0 HA THR A 23 13.373 -2.418 4.968 1.00 0.00 H new ATOM 0 HB THR A 23 13.352 -1.131 7.722 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.268 -3.348 8.137 1.00 0.00 H new ATOM 0 HG21 THR A 23 11.922 -3.042 8.348 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.146 -2.086 7.063 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.945 -3.626 6.666 1.00 0.00 H new ATOM 333 N HIS A 24 11.254 -1.174 4.706 1.00 0.00 N ATOM 334 CA HIS A 24 10.124 -0.390 4.235 1.00 0.00 C ATOM 335 C HIS A 24 8.830 -1.180 4.443 1.00 0.00 C ATOM 336 O HIS A 24 8.849 -2.409 4.490 1.00 0.00 O ATOM 337 CB HIS A 24 10.329 0.040 2.782 1.00 0.00 C ATOM 338 CG HIS A 24 10.527 -1.109 1.823 1.00 0.00 C ATOM 339 ND1 HIS A 24 11.613 -1.964 1.892 1.00 0.00 N ATOM 340 CD2 HIS A 24 9.767 -1.536 0.774 1.00 0.00 C ATOM 341 CE1 HIS A 24 11.502 -2.860 0.922 1.00 0.00 C ATOM 342 NE2 HIS A 24 10.358 -2.593 0.230 1.00 0.00 N ATOM 0 H HIS A 24 11.120 -2.184 4.662 1.00 0.00 H new ATOM 0 HA HIS A 24 10.046 0.529 4.817 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.466 0.623 2.461 1.00 0.00 H new ATOM 0 HB3 HIS A 24 11.196 0.698 2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.841 -1.090 0.442 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.196 -3.661 0.716 1.00 0.00 H new ATOM 0 HE2 HIS A 24 10.013 -3.119 -0.573 1.00 0.00 H new ATOM 351 N SER A 25 7.736 -0.441 4.562 1.00 0.00 N ATOM 352 CA SER A 25 6.436 -1.057 4.763 1.00 0.00 C ATOM 353 C SER A 25 5.356 -0.249 4.040 1.00 0.00 C ATOM 354 O SER A 25 5.376 0.981 4.064 1.00 0.00 O ATOM 355 CB SER A 25 6.105 -1.170 6.253 1.00 0.00 C ATOM 356 OG SER A 25 6.409 0.029 6.960 1.00 0.00 O ATOM 0 H SER A 25 7.724 0.578 4.523 1.00 0.00 H new ATOM 0 HA SER A 25 6.467 -2.064 4.347 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.047 -1.403 6.373 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.665 -1.999 6.687 1.00 0.00 H new ATOM 0 HG SER A 25 7.092 -0.155 7.638 1.00 0.00 H new ATOM 362 N ALA A 26 4.440 -0.973 3.415 1.00 0.00 N ATOM 363 CA ALA A 26 3.355 -0.338 2.686 1.00 0.00 C ATOM 364 C ALA A 26 2.022 -0.706 3.341 1.00 0.00 C ATOM 365 O ALA A 26 1.609 -1.864 3.307 1.00 0.00 O ATOM 366 CB ALA A 26 3.416 -0.755 1.215 1.00 0.00 C ATOM 0 H ALA A 26 4.426 -1.993 3.398 1.00 0.00 H new ATOM 0 HA ALA A 26 3.452 0.747 2.722 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.602 -0.279 0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.370 -0.446 0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.319 -1.838 1.140 1.00 0.00 H new ATOM 372 N THR A 27 1.387 0.301 3.922 1.00 0.00 N ATOM 373 CA THR A 27 0.110 0.097 4.585 1.00 0.00 C ATOM 374 C THR A 27 -1.009 0.799 3.813 1.00 0.00 C ATOM 375 O THR A 27 -0.847 1.937 3.376 1.00 0.00 O ATOM 376 CB THR A 27 0.245 0.579 6.031 1.00 0.00 C ATOM 377 OG1 THR A 27 1.523 0.098 6.439 1.00 0.00 O ATOM 378 CG2 THR A 27 -0.735 -0.120 6.975 1.00 0.00 C ATOM 0 H THR A 27 1.733 1.260 3.948 1.00 0.00 H new ATOM 0 HA THR A 27 -0.162 -0.958 4.603 1.00 0.00 H new ATOM 0 HB THR A 27 0.082 1.656 6.071 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.693 0.367 7.366 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.597 0.259 7.988 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.757 0.077 6.650 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.550 -1.194 6.961 1.00 0.00 H new ATOM 386 N VAL A 28 -2.119 0.091 3.668 1.00 0.00 N ATOM 387 CA VAL A 28 -3.265 0.631 2.956 1.00 0.00 C ATOM 388 C VAL A 28 -4.548 0.238 3.690 1.00 0.00 C ATOM 389 O VAL A 28 -4.778 -0.941 3.958 1.00 0.00 O ATOM 390 CB VAL A 28 -3.243 0.165 1.499 1.00 0.00 C ATOM 391 CG1 VAL A 28 -3.235 -1.362 1.412 1.00 0.00 C ATOM 392 CG2 VAL A 28 -4.419 0.753 0.718 1.00 0.00 C ATOM 0 H VAL A 28 -2.249 -0.853 4.032 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.223 1.720 2.936 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.323 0.531 1.044 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.219 -1.667 0.366 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.350 -1.751 1.916 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.130 -1.758 1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.380 0.406 -0.315 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.356 0.431 1.174 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.361 1.841 0.738 1.00 0.00 H new ATOM 402 N VAL A 29 -5.351 1.247 3.995 1.00 0.00 N ATOM 403 CA VAL A 29 -6.605 1.021 4.693 1.00 0.00 C ATOM 404 C VAL A 29 -7.770 1.352 3.759 1.00 0.00 C ATOM 405 O VAL A 29 -7.734 2.354 3.047 1.00 0.00 O ATOM 406 CB VAL A 29 -6.633 1.828 5.993 1.00 0.00 C ATOM 407 CG1 VAL A 29 -7.962 1.639 6.727 1.00 0.00 C ATOM 408 CG2 VAL A 29 -5.452 1.459 6.893 1.00 0.00 C ATOM 0 H VAL A 29 -5.157 2.223 3.771 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.702 -0.027 4.975 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.540 2.883 5.735 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.956 2.223 7.647 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.780 1.974 6.090 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.098 0.585 6.967 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.496 2.047 7.810 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.500 0.398 7.139 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.518 1.669 6.372 1.00 0.00 H new ATOM 418 N ASN A 30 -8.777 0.491 3.792 1.00 0.00 N ATOM 419 CA ASN A 30 -9.951 0.679 2.957 1.00 0.00 C ATOM 420 C ASN A 30 -11.060 1.332 3.784 1.00 0.00 C ATOM 421 O ASN A 30 -11.670 0.685 4.633 1.00 0.00 O ATOM 422 CB ASN A 30 -10.476 -0.660 2.436 1.00 0.00 C ATOM 423 CG ASN A 30 -11.410 -0.455 1.241 1.00 0.00 C ATOM 424 OD1 ASN A 30 -11.455 0.599 0.629 1.00 0.00 O ATOM 425 ND2 ASN A 30 -12.150 -1.519 0.944 1.00 0.00 N ATOM 0 H ASN A 30 -8.804 -0.339 4.384 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.668 1.308 2.113 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.639 -1.294 2.143 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.007 -1.181 3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.805 -1.483 0.163 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.063 -2.371 1.498 1.00 0.00 H new ATOM 432 N ASN A 31 -11.287 2.608 3.506 1.00 0.00 N ATOM 433 CA ASN A 31 -12.312 3.356 4.214 1.00 0.00 C ATOM 434 C ASN A 31 -13.624 3.284 3.429 1.00 0.00 C ATOM 435 O ASN A 31 -13.968 4.213 2.700 1.00 0.00 O ATOM 436 CB ASN A 31 -11.923 4.830 4.349 1.00 0.00 C ATOM 437 CG ASN A 31 -12.763 5.522 5.425 1.00 0.00 C ATOM 438 OD1 ASN A 31 -13.558 4.909 6.118 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.542 6.830 5.525 1.00 0.00 N ATOM 0 H ASN A 31 -10.779 3.142 2.801 1.00 0.00 H new ATOM 0 HA ASN A 31 -12.423 2.919 5.206 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.866 4.909 4.601 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -12.062 5.335 3.393 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.053 7.382 6.214 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.862 7.281 4.913 1.00 0.00 H new ATOM 446 N ASN A 32 -14.321 2.170 3.606 1.00 0.00 N ATOM 447 CA ASN A 32 -15.587 1.964 2.923 1.00 0.00 C ATOM 448 C ASN A 32 -16.349 0.826 3.604 1.00 0.00 C ATOM 449 O ASN A 32 -17.467 1.019 4.079 1.00 0.00 O ATOM 450 CB ASN A 32 -15.367 1.577 1.460 1.00 0.00 C ATOM 451 CG ASN A 32 -16.630 0.953 0.862 1.00 0.00 C ATOM 452 OD1 ASN A 32 -16.602 -0.103 0.250 1.00 0.00 O ATOM 453 ND2 ASN A 32 -17.735 1.662 1.072 1.00 0.00 N ATOM 0 H ASN A 32 -14.033 1.402 4.212 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.150 2.896 2.968 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.086 2.459 0.885 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.539 0.872 1.387 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.630 1.330 0.712 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -17.688 2.538 1.593 1.00 0.00 H new ATOM 460 N THR A 33 -15.713 -0.336 3.631 1.00 0.00 N ATOM 461 CA THR A 33 -16.317 -1.506 4.246 1.00 0.00 C ATOM 462 C THR A 33 -15.592 -1.859 5.546 1.00 0.00 C ATOM 463 O THR A 33 -16.108 -2.623 6.361 1.00 0.00 O ATOM 464 CB THR A 33 -16.307 -2.639 3.218 1.00 0.00 C ATOM 465 OG1 THR A 33 -14.928 -2.973 3.083 1.00 0.00 O ATOM 466 CG2 THR A 33 -16.714 -2.166 1.821 1.00 0.00 C ATOM 0 H THR A 33 -14.785 -0.492 3.237 1.00 0.00 H new ATOM 0 HA THR A 33 -17.352 -1.314 4.529 1.00 0.00 H new ATOM 0 HB THR A 33 -16.982 -3.431 3.544 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.830 -3.702 2.435 1.00 0.00 H new ATOM 0 HG21 THR A 33 -16.690 -3.009 1.130 1.00 0.00 H new ATOM 0 HG22 THR A 33 -17.722 -1.754 1.856 1.00 0.00 H new ATOM 0 HG23 THR A 33 -16.020 -1.398 1.480 1.00 0.00 H new ATOM 474 N GLY A 34 -14.408 -1.286 5.701 1.00 0.00 N ATOM 475 CA GLY A 34 -13.607 -1.531 6.888 1.00 0.00 C ATOM 476 C GLY A 34 -12.517 -2.568 6.610 1.00 0.00 C ATOM 477 O GLY A 34 -12.473 -3.615 7.255 1.00 0.00 O ATOM 0 H GLY A 34 -13.984 -0.652 5.024 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.151 -0.599 7.222 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.248 -1.880 7.698 1.00 0.00 H new ATOM 481 N ARG A 35 -11.665 -2.242 5.650 1.00 0.00 N ATOM 482 CA ARG A 35 -10.579 -3.132 5.279 1.00 0.00 C ATOM 483 C ARG A 35 -9.230 -2.501 5.633 1.00 0.00 C ATOM 484 O ARG A 35 -9.143 -1.293 5.845 1.00 0.00 O ATOM 485 CB ARG A 35 -10.610 -3.445 3.781 1.00 0.00 C ATOM 486 CG ARG A 35 -10.505 -4.951 3.533 1.00 0.00 C ATOM 487 CD ARG A 35 -11.892 -5.584 3.408 1.00 0.00 C ATOM 488 NE ARG A 35 -12.163 -6.445 4.581 1.00 0.00 N ATOM 489 CZ ARG A 35 -11.731 -7.718 4.701 1.00 0.00 C ATOM 490 NH1 ARG A 35 -11.004 -8.290 3.718 1.00 0.00 N ATOM 491 NH2 ARG A 35 -12.032 -8.396 5.793 1.00 0.00 N ATOM 0 H ARG A 35 -11.705 -1.373 5.117 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.707 -4.060 5.836 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.534 -3.065 3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.788 -2.932 3.282 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.934 -5.134 2.623 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.959 -5.421 4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.651 -4.805 3.335 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.951 -6.173 2.493 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.710 -6.052 5.347 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.777 -7.760 2.877 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.681 -9.253 3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.583 -7.957 6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.713 -9.359 5.899 1.00 0.00 H new ATOM 504 N GLN A 36 -8.213 -3.348 5.686 1.00 0.00 N ATOM 505 CA GLN A 36 -6.873 -2.889 6.011 1.00 0.00 C ATOM 506 C GLN A 36 -5.844 -3.967 5.667 1.00 0.00 C ATOM 507 O GLN A 36 -6.096 -5.155 5.862 1.00 0.00 O ATOM 508 CB GLN A 36 -6.774 -2.486 7.483 1.00 0.00 C ATOM 509 CG GLN A 36 -6.331 -3.668 8.347 1.00 0.00 C ATOM 510 CD GLN A 36 -4.815 -3.863 8.273 1.00 0.00 C ATOM 511 OE1 GLN A 36 -4.101 -3.135 7.603 1.00 0.00 O ATOM 512 NE2 GLN A 36 -4.365 -4.884 8.997 1.00 0.00 N ATOM 0 H GLN A 36 -8.290 -4.350 5.509 1.00 0.00 H new ATOM 0 HA GLN A 36 -6.658 -2.005 5.411 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.065 -1.665 7.592 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -7.741 -2.120 7.829 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.630 -3.499 9.382 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.835 -4.575 8.014 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.017 -5.454 9.535 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.368 -5.097 9.014 1.00 0.00 H new ATOM 521 N GLY A 37 -4.706 -3.515 5.163 1.00 0.00 N ATOM 522 CA GLY A 37 -3.637 -4.427 4.790 1.00 0.00 C ATOM 523 C GLY A 37 -2.266 -3.783 5.008 1.00 0.00 C ATOM 524 O GLY A 37 -2.177 -2.604 5.347 1.00 0.00 O ATOM 0 H GLY A 37 -4.500 -2.529 5.004 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.711 -5.341 5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.746 -4.713 3.744 1.00 0.00 H new ATOM 528 N LYS A 38 -1.232 -4.586 4.803 1.00 0.00 N ATOM 529 CA LYS A 38 0.130 -4.110 4.973 1.00 0.00 C ATOM 530 C LYS A 38 1.106 -5.219 4.577 1.00 0.00 C ATOM 531 O LYS A 38 0.857 -6.394 4.841 1.00 0.00 O ATOM 532 CB LYS A 38 0.340 -3.584 6.395 1.00 0.00 C ATOM 533 CG LYS A 38 0.669 -4.726 7.358 1.00 0.00 C ATOM 534 CD LYS A 38 2.134 -4.667 7.798 1.00 0.00 C ATOM 535 CE LYS A 38 2.400 -5.641 8.948 1.00 0.00 C ATOM 536 NZ LYS A 38 2.891 -4.913 10.139 1.00 0.00 N ATOM 0 H LYS A 38 -1.310 -5.563 4.521 1.00 0.00 H new ATOM 0 HA LYS A 38 0.323 -3.264 4.313 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.149 -2.854 6.401 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.558 -3.067 6.732 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.020 -4.668 8.232 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.469 -5.683 6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.781 -4.909 6.955 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.383 -3.653 8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.485 -6.180 9.195 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.135 -6.385 8.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.067 -5.588 10.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.775 -4.418 9.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.177 -4.220 10.441 1.00 0.00 H new ATOM 549 N ASP A 39 2.198 -4.806 3.949 1.00 0.00 N ATOM 550 CA ASP A 39 3.213 -5.750 3.514 1.00 0.00 C ATOM 551 C ASP A 39 4.589 -5.256 3.964 1.00 0.00 C ATOM 552 O ASP A 39 5.325 -4.657 3.181 1.00 0.00 O ATOM 553 CB ASP A 39 3.231 -5.874 1.989 1.00 0.00 C ATOM 554 CG ASP A 39 2.062 -6.658 1.390 1.00 0.00 C ATOM 555 OD1 ASP A 39 0.889 -6.370 1.672 1.00 0.00 O ATOM 556 OD2 ASP A 39 2.398 -7.613 0.591 1.00 0.00 O ATOM 0 H ASP A 39 2.401 -3.830 3.731 1.00 0.00 H new ATOM 0 HA ASP A 39 2.982 -6.721 3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.236 -4.873 1.558 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.162 -6.354 1.690 1.00 0.00 H new ATOM 562 N THR A 40 4.896 -5.526 5.225 1.00 0.00 N ATOM 563 CA THR A 40 6.170 -5.116 5.789 1.00 0.00 C ATOM 564 C THR A 40 7.288 -6.045 5.311 1.00 0.00 C ATOM 565 O THR A 40 7.143 -7.266 5.345 1.00 0.00 O ATOM 566 CB THR A 40 6.023 -5.077 7.312 1.00 0.00 C ATOM 567 OG1 THR A 40 5.002 -4.109 7.537 1.00 0.00 O ATOM 568 CG2 THR A 40 7.253 -4.488 8.004 1.00 0.00 C ATOM 0 H THR A 40 4.284 -6.024 5.871 1.00 0.00 H new ATOM 0 HA THR A 40 6.450 -4.119 5.449 1.00 0.00 H new ATOM 0 HB THR A 40 5.845 -6.085 7.685 1.00 0.00 H new ATOM 0 HG1 THR A 40 5.055 -3.786 8.461 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.096 -4.483 9.083 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.128 -5.093 7.767 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.412 -3.467 7.656 1.00 0.00 H new ATOM 576 N GLN A 41 8.379 -5.430 4.876 1.00 0.00 N ATOM 577 CA GLN A 41 9.521 -6.187 4.391 1.00 0.00 C ATOM 578 C GLN A 41 10.821 -5.446 4.708 1.00 0.00 C ATOM 579 O GLN A 41 10.794 -4.304 5.163 1.00 0.00 O ATOM 580 CB GLN A 41 9.398 -6.463 2.891 1.00 0.00 C ATOM 581 CG GLN A 41 8.030 -7.059 2.553 1.00 0.00 C ATOM 582 CD GLN A 41 7.873 -8.453 3.164 1.00 0.00 C ATOM 583 OE1 GLN A 41 8.674 -8.900 3.968 1.00 0.00 O ATOM 584 NE2 GLN A 41 6.799 -9.112 2.739 1.00 0.00 N ATOM 0 H GLN A 41 8.496 -4.417 4.849 1.00 0.00 H new ATOM 0 HA GLN A 41 9.540 -7.149 4.903 1.00 0.00 H new ATOM 0 HB2 GLN A 41 9.543 -5.537 2.334 1.00 0.00 H new ATOM 0 HB3 GLN A 41 10.185 -7.149 2.578 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.242 -6.404 2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.912 -7.117 1.471 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.169 -8.679 2.064 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.605 -10.051 3.088 1.00 0.00 H new ATOM 593 N ARG A 42 11.929 -6.126 4.454 1.00 0.00 N ATOM 594 CA ARG A 42 13.238 -5.547 4.706 1.00 0.00 C ATOM 595 C ARG A 42 13.754 -4.835 3.454 1.00 0.00 C ATOM 596 O ARG A 42 13.010 -4.645 2.493 1.00 0.00 O ATOM 597 CB ARG A 42 14.244 -6.620 5.125 1.00 0.00 C ATOM 598 CG ARG A 42 14.638 -7.497 3.935 1.00 0.00 C ATOM 599 CD ARG A 42 14.337 -8.971 4.216 1.00 0.00 C ATOM 600 NE ARG A 42 15.162 -9.832 3.340 1.00 0.00 N ATOM 601 CZ ARG A 42 15.293 -11.167 3.497 1.00 0.00 C ATOM 602 NH1 ARG A 42 14.653 -11.805 4.499 1.00 0.00 N ATOM 603 NH2 ARG A 42 16.057 -11.838 2.655 1.00 0.00 N ATOM 0 H ARG A 42 11.948 -7.073 4.076 1.00 0.00 H new ATOM 0 HA ARG A 42 13.131 -4.828 5.519 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.133 -6.147 5.543 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.813 -7.240 5.911 1.00 0.00 H new ATOM 0 HG2 ARG A 42 14.096 -7.175 3.046 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.700 -7.373 3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 42 14.542 -9.200 5.262 1.00 0.00 H new ATOM 0 HD3 ARG A 42 13.279 -9.173 4.047 1.00 0.00 H new ATOM 0 HE ARG A 42 15.663 -9.390 2.569 1.00 0.00 H new ATOM 0 HH11 ARG A 42 14.065 -11.279 5.145 1.00 0.00 H new ATOM 0 HH12 ARG A 42 14.757 -12.814 4.610 1.00 0.00 H new ATOM 0 HH21 ARG A 42 16.537 -11.348 1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 42 16.167 -12.847 2.759 1.00 0.00 H new ATOM 616 N ALA A 43 15.024 -4.461 3.506 1.00 0.00 N ATOM 617 CA ALA A 43 15.648 -3.774 2.388 1.00 0.00 C ATOM 618 C ALA A 43 15.820 -4.753 1.225 1.00 0.00 C ATOM 619 O ALA A 43 16.340 -5.853 1.407 1.00 0.00 O ATOM 620 CB ALA A 43 16.977 -3.166 2.840 1.00 0.00 C ATOM 0 H ALA A 43 15.638 -4.621 4.305 1.00 0.00 H new ATOM 0 HA ALA A 43 15.017 -2.956 2.040 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.445 -2.651 2.001 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.797 -2.456 3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.638 -3.958 3.194 1.00 0.00 H new ATOM 626 N GLY A 44 15.374 -4.318 0.056 1.00 0.00 N ATOM 627 CA GLY A 44 15.472 -5.143 -1.136 1.00 0.00 C ATOM 628 C GLY A 44 14.265 -6.076 -1.258 1.00 0.00 C ATOM 629 O GLY A 44 14.379 -7.278 -1.022 1.00 0.00 O ATOM 0 H GLY A 44 14.944 -3.405 -0.091 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.535 -4.507 -2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 44 16.389 -5.731 -1.101 1.00 0.00 H new ATOM 633 N VAL A 45 13.137 -5.487 -1.626 1.00 0.00 N ATOM 634 CA VAL A 45 11.911 -6.251 -1.782 1.00 0.00 C ATOM 635 C VAL A 45 10.794 -5.322 -2.263 1.00 0.00 C ATOM 636 O VAL A 45 10.909 -4.102 -2.158 1.00 0.00 O ATOM 637 CB VAL A 45 11.570 -6.967 -0.473 1.00 0.00 C ATOM 638 CG1 VAL A 45 10.773 -6.053 0.460 1.00 0.00 C ATOM 639 CG2 VAL A 45 10.816 -8.270 -0.741 1.00 0.00 C ATOM 0 H VAL A 45 13.046 -4.490 -1.821 1.00 0.00 H new ATOM 0 HA VAL A 45 12.038 -7.026 -2.538 1.00 0.00 H new ATOM 0 HB VAL A 45 12.506 -7.219 0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 45 10.544 -6.586 1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 45 11.362 -5.165 0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.845 -5.756 -0.028 1.00 0.00 H new ATOM 0 HG21 VAL A 45 10.586 -8.759 0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.889 -8.052 -1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 45 11.435 -8.930 -1.349 1.00 0.00 H new ATOM 649 N TRP A 46 9.739 -5.935 -2.779 1.00 0.00 N ATOM 650 CA TRP A 46 8.603 -5.179 -3.277 1.00 0.00 C ATOM 651 C TRP A 46 7.444 -5.367 -2.297 1.00 0.00 C ATOM 652 O TRP A 46 6.922 -6.471 -2.151 1.00 0.00 O ATOM 653 CB TRP A 46 8.251 -5.595 -4.707 1.00 0.00 C ATOM 654 CG TRP A 46 8.928 -4.749 -5.787 1.00 0.00 C ATOM 655 CD1 TRP A 46 10.035 -5.034 -6.485 1.00 0.00 C ATOM 656 CD2 TRP A 46 8.493 -3.459 -6.266 1.00 0.00 C ATOM 657 NE1 TRP A 46 10.345 -4.026 -7.376 1.00 0.00 N ATOM 658 CE2 TRP A 46 9.377 -3.038 -7.238 1.00 0.00 C ATOM 659 CE3 TRP A 46 7.389 -2.674 -5.890 1.00 0.00 C ATOM 660 CZ2 TRP A 46 9.249 -1.820 -7.916 1.00 0.00 C ATOM 661 CZ3 TRP A 46 7.275 -1.459 -6.577 1.00 0.00 C ATOM 662 CH2 TRP A 46 8.156 -1.021 -7.558 1.00 0.00 C ATOM 0 H TRP A 46 9.647 -6.947 -2.863 1.00 0.00 H new ATOM 0 HA TRP A 46 8.842 -4.117 -3.334 1.00 0.00 H new ATOM 0 HB2 TRP A 46 8.530 -6.639 -4.850 1.00 0.00 H new ATOM 0 HB3 TRP A 46 7.170 -5.534 -4.836 1.00 0.00 H new ATOM 0 HD1 TRP A 46 10.613 -5.939 -6.366 1.00 0.00 H new ATOM 0 HE1 TRP A 46 11.138 -4.009 -8.017 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.685 -2.983 -5.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.955 -1.513 -8.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 6.443 -0.817 -6.327 1.00 0.00 H new ATOM 0 HH2 TRP A 46 7.999 -0.069 -8.042 1.00 0.00 H new ATOM 673 N ALA A 47 7.074 -4.271 -1.650 1.00 0.00 N ATOM 674 CA ALA A 47 5.986 -4.301 -0.687 1.00 0.00 C ATOM 675 C ALA A 47 4.684 -3.900 -1.383 1.00 0.00 C ATOM 676 O ALA A 47 4.437 -2.717 -1.611 1.00 0.00 O ATOM 677 CB ALA A 47 6.323 -3.387 0.492 1.00 0.00 C ATOM 0 H ALA A 47 7.509 -3.357 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 47 5.851 -5.307 -0.291 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.507 -3.409 1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 47 7.240 -3.732 0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.462 -2.367 0.133 1.00 0.00 H new ATOM 683 N LYS A 48 3.885 -4.908 -1.701 1.00 0.00 N ATOM 684 CA LYS A 48 2.615 -4.676 -2.366 1.00 0.00 C ATOM 685 C LYS A 48 1.472 -5.032 -1.414 1.00 0.00 C ATOM 686 O LYS A 48 1.321 -6.190 -1.026 1.00 0.00 O ATOM 687 CB LYS A 48 2.562 -5.427 -3.698 1.00 0.00 C ATOM 688 CG LYS A 48 3.951 -5.514 -4.334 1.00 0.00 C ATOM 689 CD LYS A 48 3.879 -5.270 -5.843 1.00 0.00 C ATOM 690 CE LYS A 48 4.275 -6.527 -6.620 1.00 0.00 C ATOM 691 NZ LYS A 48 3.267 -6.831 -7.661 1.00 0.00 N ATOM 0 H LYS A 48 4.093 -5.888 -1.510 1.00 0.00 H new ATOM 0 HA LYS A 48 2.504 -3.621 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.168 -6.431 -3.538 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.878 -4.920 -4.378 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.612 -4.779 -3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.383 -6.496 -4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.868 -4.971 -6.119 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.540 -4.447 -6.114 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.252 -6.384 -7.082 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.366 -7.371 -5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.551 -7.687 -8.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.342 -6.988 -7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.200 -6.032 -8.323 1.00 0.00 H new ATOM 704 N ALA A 49 0.697 -4.016 -1.063 1.00 0.00 N ATOM 705 CA ALA A 49 -0.427 -4.208 -0.163 1.00 0.00 C ATOM 706 C ALA A 49 -1.733 -4.069 -0.948 1.00 0.00 C ATOM 707 O ALA A 49 -1.784 -3.364 -1.954 1.00 0.00 O ATOM 708 CB ALA A 49 -0.332 -3.209 0.992 1.00 0.00 C ATOM 0 H ALA A 49 0.826 -3.057 -1.386 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.407 -5.209 0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.175 -3.353 1.668 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.599 -3.368 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.352 -2.193 0.597 1.00 0.00 H new ATOM 714 N THR A 50 -2.756 -4.754 -0.458 1.00 0.00 N ATOM 715 CA THR A 50 -4.058 -4.716 -1.101 1.00 0.00 C ATOM 716 C THR A 50 -5.171 -4.849 -0.060 1.00 0.00 C ATOM 717 O THR A 50 -4.998 -5.518 0.958 1.00 0.00 O ATOM 718 CB THR A 50 -4.090 -5.811 -2.168 1.00 0.00 C ATOM 719 OG1 THR A 50 -3.917 -5.107 -3.395 1.00 0.00 O ATOM 720 CG2 THR A 50 -5.470 -6.458 -2.303 1.00 0.00 C ATOM 0 H THR A 50 -2.709 -5.338 0.377 1.00 0.00 H new ATOM 0 HA THR A 50 -4.229 -3.758 -1.592 1.00 0.00 H new ATOM 0 HB THR A 50 -3.352 -6.575 -1.924 1.00 0.00 H new ATOM 0 HG1 THR A 50 -3.185 -4.462 -3.302 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.437 -7.228 -3.074 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.755 -6.908 -1.352 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.202 -5.699 -2.579 1.00 0.00 H new ATOM 728 N VAL A 51 -6.290 -4.202 -0.350 1.00 0.00 N ATOM 729 CA VAL A 51 -7.432 -4.239 0.548 1.00 0.00 C ATOM 730 C VAL A 51 -8.645 -3.623 -0.150 1.00 0.00 C ATOM 731 O VAL A 51 -8.512 -2.652 -0.893 1.00 0.00 O ATOM 732 CB VAL A 51 -7.083 -3.544 1.866 1.00 0.00 C ATOM 733 CG1 VAL A 51 -6.636 -4.560 2.920 1.00 0.00 C ATOM 734 CG2 VAL A 51 -6.016 -2.469 1.653 1.00 0.00 C ATOM 0 H VAL A 51 -6.430 -3.648 -1.195 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.689 -5.269 0.797 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.984 -3.053 2.235 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.394 -4.040 3.847 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.441 -5.272 3.103 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.755 -5.092 2.562 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.786 -1.991 2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -5.113 -2.927 1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.387 -1.722 0.952 1.00 0.00 H new ATOM 744 N GLY A 52 -9.802 -4.213 0.114 1.00 0.00 N ATOM 745 CA GLY A 52 -11.039 -3.734 -0.480 1.00 0.00 C ATOM 746 C GLY A 52 -11.296 -4.408 -1.829 1.00 0.00 C ATOM 747 O GLY A 52 -10.557 -5.306 -2.230 1.00 0.00 O ATOM 0 H GLY A 52 -9.909 -5.018 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.872 -3.933 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.988 -2.653 -0.613 1.00 0.00 H new ATOM 751 N ARG A 53 -12.347 -3.949 -2.493 1.00 0.00 N ATOM 752 CA ARG A 53 -12.711 -4.497 -3.789 1.00 0.00 C ATOM 753 C ARG A 53 -14.230 -4.650 -3.892 1.00 0.00 C ATOM 754 O ARG A 53 -14.788 -5.654 -3.452 1.00 0.00 O ATOM 755 CB ARG A 53 -12.052 -5.859 -4.016 1.00 0.00 C ATOM 756 CG ARG A 53 -12.690 -6.586 -5.201 1.00 0.00 C ATOM 757 CD ARG A 53 -12.484 -8.098 -5.092 1.00 0.00 C ATOM 758 NE ARG A 53 -13.104 -8.779 -6.251 1.00 0.00 N ATOM 759 CZ ARG A 53 -14.436 -8.906 -6.430 1.00 0.00 C ATOM 760 NH1 ARG A 53 -15.301 -8.399 -5.525 1.00 0.00 N ATOM 761 NH2 ARG A 53 -14.881 -9.534 -7.502 1.00 0.00 N ATOM 0 H ARG A 53 -12.958 -3.204 -2.158 1.00 0.00 H new ATOM 0 HA ARG A 53 -12.359 -3.804 -4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.986 -5.725 -4.198 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -12.148 -6.468 -3.117 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.756 -6.362 -5.238 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.255 -6.222 -6.132 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -11.419 -8.326 -5.053 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -12.923 -8.467 -4.165 1.00 0.00 H new ATOM 0 HE ARG A 53 -12.486 -9.177 -6.958 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.949 -7.916 -4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.306 -8.499 -5.668 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.221 -9.915 -8.180 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -15.884 -9.639 -7.652 1.00 0.00 H new ATOM 774 N ASN A 54 -14.856 -3.639 -4.478 1.00 0.00 N ATOM 775 CA ASN A 54 -16.299 -3.649 -4.644 1.00 0.00 C ATOM 776 C ASN A 54 -16.679 -2.744 -5.818 1.00 0.00 C ATOM 777 O ASN A 54 -17.037 -3.229 -6.890 1.00 0.00 O ATOM 778 CB ASN A 54 -17.002 -3.119 -3.393 1.00 0.00 C ATOM 779 CG ASN A 54 -17.507 -4.269 -2.519 1.00 0.00 C ATOM 780 OD1 ASN A 54 -17.311 -4.300 -1.315 1.00 0.00 O ATOM 781 ND2 ASN A 54 -18.165 -5.209 -3.190 1.00 0.00 N ATOM 0 H ASN A 54 -14.390 -2.808 -4.843 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.610 -4.678 -4.824 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -16.314 -2.498 -2.820 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.839 -2.484 -3.683 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -18.542 -6.019 -2.697 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.293 -5.121 -4.198 1.00 0.00 H new ATOM 788 N LEU A 55 -16.588 -1.445 -5.576 1.00 0.00 N ATOM 789 CA LEU A 55 -16.917 -0.468 -6.600 1.00 0.00 C ATOM 790 C LEU A 55 -16.860 0.937 -5.995 1.00 0.00 C ATOM 791 O LEU A 55 -17.689 1.290 -5.158 1.00 0.00 O ATOM 792 CB LEU A 55 -18.261 -0.804 -7.248 1.00 0.00 C ATOM 793 CG LEU A 55 -19.287 -1.494 -6.347 1.00 0.00 C ATOM 794 CD1 LEU A 55 -20.545 -0.638 -6.192 1.00 0.00 C ATOM 795 CD2 LEU A 55 -19.609 -2.900 -6.860 1.00 0.00 C ATOM 0 H LEU A 55 -16.291 -1.046 -4.685 1.00 0.00 H new ATOM 0 HA LEU A 55 -16.184 -0.499 -7.406 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.701 0.119 -7.625 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.076 -1.444 -8.111 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.850 -1.605 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -21.258 -1.152 -5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -20.280 0.321 -5.748 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -20.995 -0.473 -7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -20.341 -3.369 -6.202 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -20.017 -2.835 -7.868 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -18.699 -3.499 -6.875 1.00 0.00 H new ATOM 807 N THR A 56 -15.874 1.700 -6.443 1.00 0.00 N ATOM 808 CA THR A 56 -15.698 3.057 -5.957 1.00 0.00 C ATOM 809 C THR A 56 -15.607 3.069 -4.429 1.00 0.00 C ATOM 810 O THR A 56 -16.346 2.354 -3.755 1.00 0.00 O ATOM 811 CB THR A 56 -16.845 3.908 -6.504 1.00 0.00 C ATOM 812 OG1 THR A 56 -16.480 5.243 -6.165 1.00 0.00 O ATOM 813 CG2 THR A 56 -18.156 3.678 -5.749 1.00 0.00 C ATOM 0 H THR A 56 -15.189 1.404 -7.138 1.00 0.00 H new ATOM 0 HA THR A 56 -14.760 3.485 -6.310 1.00 0.00 H new ATOM 0 HB THR A 56 -16.990 3.685 -7.561 1.00 0.00 H new ATOM 0 HG1 THR A 56 -17.169 5.862 -6.485 1.00 0.00 H new ATOM 0 HG21 THR A 56 -18.937 4.306 -6.177 1.00 0.00 H new ATOM 0 HG22 THR A 56 -18.445 2.631 -5.833 1.00 0.00 H new ATOM 0 HG23 THR A 56 -18.020 3.933 -4.698 1.00 0.00 H new ATOM 821 N GLU A 57 -14.695 3.890 -3.929 1.00 0.00 N ATOM 822 CA GLU A 57 -14.498 4.004 -2.494 1.00 0.00 C ATOM 823 C GLU A 57 -13.184 4.729 -2.195 1.00 0.00 C ATOM 824 O GLU A 57 -12.352 4.905 -3.083 1.00 0.00 O ATOM 825 CB GLU A 57 -14.529 2.628 -1.825 1.00 0.00 C ATOM 826 CG GLU A 57 -13.744 1.602 -2.645 1.00 0.00 C ATOM 827 CD GLU A 57 -14.576 0.340 -2.884 1.00 0.00 C ATOM 828 OE1 GLU A 57 -14.653 -0.528 -2.002 1.00 0.00 O ATOM 829 OE2 GLU A 57 -15.156 0.279 -4.034 1.00 0.00 O ATOM 0 H GLU A 57 -14.085 4.482 -4.492 1.00 0.00 H new ATOM 0 HA GLU A 57 -15.317 4.591 -2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -14.107 2.697 -0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -15.562 2.297 -1.714 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -13.456 2.039 -3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.823 1.342 -2.123 1.00 0.00 H new ATOM 837 N LYS A 58 -13.039 5.130 -0.940 1.00 0.00 N ATOM 838 CA LYS A 58 -11.842 5.833 -0.513 1.00 0.00 C ATOM 839 C LYS A 58 -10.846 4.827 0.069 1.00 0.00 C ATOM 840 O LYS A 58 -11.198 3.677 0.325 1.00 0.00 O ATOM 841 CB LYS A 58 -12.200 6.969 0.447 1.00 0.00 C ATOM 842 CG LYS A 58 -12.966 8.078 -0.277 1.00 0.00 C ATOM 843 CD LYS A 58 -12.017 8.951 -1.101 1.00 0.00 C ATOM 844 CE LYS A 58 -12.718 10.226 -1.575 1.00 0.00 C ATOM 845 NZ LYS A 58 -13.466 9.972 -2.827 1.00 0.00 N ATOM 0 H LYS A 58 -13.731 4.981 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.356 6.309 -1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -12.804 6.580 1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.291 7.378 0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.720 7.638 -0.930 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -13.494 8.695 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.145 9.212 -0.502 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.655 8.389 -1.962 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -13.400 10.581 -0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -11.982 11.014 -1.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -13.936 10.848 -3.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.807 9.654 -3.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -14.181 9.236 -2.661 1.00 0.00 H new ATOM 858 N ALA A 59 -9.622 5.298 0.261 1.00 0.00 N ATOM 859 CA ALA A 59 -8.573 4.454 0.807 1.00 0.00 C ATOM 860 C ALA A 59 -7.452 5.336 1.361 1.00 0.00 C ATOM 861 O ALA A 59 -7.250 6.456 0.894 1.00 0.00 O ATOM 862 CB ALA A 59 -8.078 3.491 -0.273 1.00 0.00 C ATOM 0 H ALA A 59 -9.334 6.253 0.048 1.00 0.00 H new ATOM 0 HA ALA A 59 -8.955 3.851 1.630 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -7.291 2.858 0.137 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -8.906 2.868 -0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -7.684 4.060 -1.115 1.00 0.00 H new ATOM 868 N SER A 60 -6.752 4.797 2.348 1.00 0.00 N ATOM 869 CA SER A 60 -5.656 5.521 2.970 1.00 0.00 C ATOM 870 C SER A 60 -4.338 4.783 2.730 1.00 0.00 C ATOM 871 O SER A 60 -4.162 3.654 3.186 1.00 0.00 O ATOM 872 CB SER A 60 -5.897 5.702 4.470 1.00 0.00 C ATOM 873 OG SER A 60 -7.049 4.991 4.916 1.00 0.00 O ATOM 0 H SER A 60 -6.922 3.868 2.733 1.00 0.00 H new ATOM 0 HA SER A 60 -5.599 6.510 2.516 1.00 0.00 H new ATOM 0 HB2 SER A 60 -5.022 5.357 5.022 1.00 0.00 H new ATOM 0 HB3 SER A 60 -6.017 6.762 4.692 1.00 0.00 H new ATOM 0 HG SER A 60 -7.167 5.131 5.879 1.00 0.00 H new ATOM 879 N PHE A 61 -3.445 5.450 2.013 1.00 0.00 N ATOM 880 CA PHE A 61 -2.148 4.872 1.707 1.00 0.00 C ATOM 881 C PHE A 61 -1.056 5.474 2.592 1.00 0.00 C ATOM 882 O PHE A 61 -0.889 6.688 2.690 1.00 0.00 O ATOM 883 CB PHE A 61 -1.844 5.205 0.245 1.00 0.00 C ATOM 884 CG PHE A 61 -2.980 4.862 -0.721 1.00 0.00 C ATOM 885 CD1 PHE A 61 -3.106 3.596 -1.201 1.00 0.00 C ATOM 886 CD2 PHE A 61 -3.864 5.824 -1.100 1.00 0.00 C ATOM 887 CE1 PHE A 61 -4.161 3.277 -2.097 1.00 0.00 C ATOM 888 CE2 PHE A 61 -4.919 5.505 -1.996 1.00 0.00 C ATOM 889 CZ PHE A 61 -5.045 4.239 -2.476 1.00 0.00 C ATOM 0 H PHE A 61 -3.595 6.386 1.635 1.00 0.00 H new ATOM 0 HA PHE A 61 -2.169 3.797 1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -1.621 6.269 0.164 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -0.946 4.667 -0.060 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -2.404 2.833 -0.901 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -3.764 6.830 -0.720 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -4.261 2.271 -2.477 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -5.621 6.268 -2.296 1.00 0.00 H new ATOM 0 HZ PHE A 61 -5.847 3.997 -3.158 1.00 0.00 H new ATOM 899 N TYR A 62 -0.304 4.584 3.245 1.00 0.00 N ATOM 900 CA TYR A 62 0.771 4.994 4.125 1.00 0.00 C ATOM 901 C TYR A 62 2.047 4.246 3.764 1.00 0.00 C ATOM 902 O TYR A 62 1.998 3.212 3.102 1.00 0.00 O ATOM 903 CB TYR A 62 0.374 4.718 5.573 1.00 0.00 C ATOM 904 CG TYR A 62 -0.985 5.264 5.939 1.00 0.00 C ATOM 905 CD1 TYR A 62 -1.248 6.633 5.808 1.00 0.00 C ATOM 906 CD2 TYR A 62 -1.982 4.402 6.411 1.00 0.00 C ATOM 907 CE1 TYR A 62 -2.508 7.139 6.148 1.00 0.00 C ATOM 908 CE2 TYR A 62 -3.242 4.908 6.751 1.00 0.00 C ATOM 909 CZ TYR A 62 -3.505 6.277 6.620 1.00 0.00 C ATOM 910 OH TYR A 62 -4.733 6.770 6.952 1.00 0.00 O ATOM 0 H TYR A 62 -0.428 3.574 3.174 1.00 0.00 H new ATOM 0 HA TYR A 62 0.955 6.062 4.009 1.00 0.00 H new ATOM 0 HB2 TYR A 62 0.383 3.642 5.745 1.00 0.00 H new ATOM 0 HB3 TYR A 62 1.122 5.153 6.236 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -0.479 7.298 5.445 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -1.779 3.346 6.513 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.711 8.195 6.046 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -4.011 4.243 7.114 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.307 6.038 7.260 1.00 0.00 H new ATOM 920 N TYR A 63 3.193 4.772 4.203 1.00 0.00 N ATOM 921 CA TYR A 63 4.473 4.154 3.923 1.00 0.00 C ATOM 922 C TYR A 63 5.517 4.658 4.909 1.00 0.00 C ATOM 923 O TYR A 63 5.215 5.568 5.680 1.00 0.00 O ATOM 924 CB TYR A 63 4.886 4.471 2.488 1.00 0.00 C ATOM 925 CG TYR A 63 4.482 5.854 2.036 1.00 0.00 C ATOM 926 CD1 TYR A 63 4.366 6.890 2.971 1.00 0.00 C ATOM 927 CD2 TYR A 63 4.223 6.100 0.683 1.00 0.00 C ATOM 928 CE1 TYR A 63 3.991 8.172 2.552 1.00 0.00 C ATOM 929 CE2 TYR A 63 3.847 7.382 0.264 1.00 0.00 C ATOM 930 CZ TYR A 63 3.731 8.418 1.198 1.00 0.00 C ATOM 931 OH TYR A 63 3.365 9.667 0.790 1.00 0.00 O ATOM 0 H TYR A 63 3.251 5.628 4.755 1.00 0.00 H new ATOM 0 HA TYR A 63 4.391 3.073 4.034 1.00 0.00 H new ATOM 0 HB2 TYR A 63 5.968 4.370 2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.441 3.734 1.819 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.566 6.700 4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.313 5.301 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.902 8.971 3.273 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.646 7.572 -0.780 1.00 0.00 H new ATOM 0 HH TYR A 63 3.223 9.666 -0.180 1.00 0.00 H new ATOM 941 N ASN A 64 6.704 4.071 4.869 1.00 0.00 N ATOM 942 CA ASN A 64 7.771 4.477 5.767 1.00 0.00 C ATOM 943 C ASN A 64 9.025 3.653 5.469 1.00 0.00 C ATOM 944 O ASN A 64 9.021 2.815 4.568 1.00 0.00 O ATOM 945 CB ASN A 64 7.383 4.234 7.228 1.00 0.00 C ATOM 946 CG ASN A 64 6.742 5.482 7.839 1.00 0.00 C ATOM 947 OD1 ASN A 64 5.662 5.442 8.406 1.00 0.00 O ATOM 948 ND2 ASN A 64 7.465 6.589 7.693 1.00 0.00 N ATOM 0 H ASN A 64 6.950 3.317 4.228 1.00 0.00 H new ATOM 0 HA ASN A 64 7.954 5.540 5.613 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.688 3.397 7.289 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.267 3.957 7.802 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.123 7.474 8.067 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.361 6.552 7.207 1.00 0.00 H new ATOM 955 N PHE A 65 10.068 3.921 6.241 1.00 0.00 N ATOM 956 CA PHE A 65 11.326 3.215 6.069 1.00 0.00 C ATOM 957 C PHE A 65 12.184 3.310 7.333 1.00 0.00 C ATOM 958 O PHE A 65 12.096 4.287 8.075 1.00 0.00 O ATOM 959 CB PHE A 65 12.065 3.892 4.913 1.00 0.00 C ATOM 960 CG PHE A 65 11.163 4.729 4.004 1.00 0.00 C ATOM 961 CD1 PHE A 65 10.523 4.144 2.956 1.00 0.00 C ATOM 962 CD2 PHE A 65 11.003 6.058 4.242 1.00 0.00 C ATOM 963 CE1 PHE A 65 9.686 4.920 2.112 1.00 0.00 C ATOM 964 CE2 PHE A 65 10.166 6.835 3.398 1.00 0.00 C ATOM 965 CZ PHE A 65 9.525 6.250 2.351 1.00 0.00 C ATOM 0 H PHE A 65 10.068 4.617 6.987 1.00 0.00 H new ATOM 0 HA PHE A 65 11.137 2.160 5.868 1.00 0.00 H new ATOM 0 HB2 PHE A 65 12.847 4.532 5.321 1.00 0.00 H new ATOM 0 HB3 PHE A 65 12.559 3.127 4.313 1.00 0.00 H new ATOM 0 HD1 PHE A 65 10.652 3.089 2.766 1.00 0.00 H new ATOM 0 HD2 PHE A 65 11.513 6.523 5.073 1.00 0.00 H new ATOM 0 HE1 PHE A 65 9.177 4.455 1.281 1.00 0.00 H new ATOM 0 HE2 PHE A 65 10.039 7.891 3.588 1.00 0.00 H new ATOM 0 HZ PHE A 65 8.888 6.841 1.709 1.00 0.00 H new ATOM 975 N TRP A 66 12.995 2.282 7.538 1.00 0.00 N ATOM 976 CA TRP A 66 13.868 2.237 8.698 1.00 0.00 C ATOM 977 C TRP A 66 14.881 1.111 8.485 1.00 0.00 C ATOM 978 O TRP A 66 15.691 0.825 9.365 1.00 0.00 O ATOM 979 CB TRP A 66 13.059 2.077 9.987 1.00 0.00 C ATOM 980 CG TRP A 66 12.387 0.710 10.134 1.00 0.00 C ATOM 981 CD1 TRP A 66 12.929 -0.433 10.575 1.00 0.00 C ATOM 982 CD2 TRP A 66 11.015 0.388 9.820 1.00 0.00 C ATOM 983 NE1 TRP A 66 12.012 -1.464 10.568 1.00 0.00 N ATOM 984 CE2 TRP A 66 10.811 -0.948 10.094 1.00 0.00 C ATOM 985 CE3 TRP A 66 9.982 1.200 9.320 1.00 0.00 C ATOM 986 CZ2 TRP A 66 9.583 -1.592 9.901 1.00 0.00 C ATOM 987 CZ3 TRP A 66 8.760 0.542 9.132 1.00 0.00 C ATOM 988 CH2 TRP A 66 8.539 -0.803 9.403 1.00 0.00 C ATOM 0 H TRP A 66 13.065 1.474 6.920 1.00 0.00 H new ATOM 0 HA TRP A 66 14.410 3.176 8.809 1.00 0.00 H new ATOM 0 HB2 TRP A 66 13.718 2.240 10.840 1.00 0.00 H new ATOM 0 HB3 TRP A 66 12.294 2.852 10.022 1.00 0.00 H new ATOM 0 HD1 TRP A 66 13.955 -0.535 10.896 1.00 0.00 H new ATOM 0 HE1 TRP A 66 12.184 -2.427 10.857 1.00 0.00 H new ATOM 0 HE3 TRP A 66 10.120 2.248 9.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 9.448 -2.640 10.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 7.932 1.120 8.750 1.00 0.00 H new ATOM 0 HH2 TRP A 66 7.566 -1.238 9.230 1.00 0.00 H new