USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 MET CE :methyl 161:sc= -0.111 (180deg=-0.588) USER MOD Set 1.2: A 6 GLN : amide:sc= 0.769 X(o=1.4,f=1.1) USER MOD Set 1.3: A 11 SER OG : rot -106:sc= 0.79 USER MOD Single : A 1 GLY N :NH3+ 175:sc= 1.35 (180deg=1.21) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -53:sc= 0.274 USER MOD Single : A 9 GLN : amide:sc= 0.403 K(o=0.4,f=-8.4!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0012 USER MOD Single : A 16 ASN : amide:sc= 0.885 K(o=0.88,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0837) USER MOD Single : A 26 ASN : amide:sc= -3.36! C(o=-3.4!,f=-5.5!) USER MOD Single : A 30 HIS : no HD1:sc= -0.575 X(o=-0.57,f=-1.1) USER MOD Single : A 33 SER OG : rot 94:sc= 1.28 USER MOD Single : A 37 GLN : amide:sc= -0.951 K(o=-0.95,f=-2!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.0674 X(o=-0.067,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 173:sc=-0.00758 (180deg=-0.0669) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.570 -18.310 1.991 1.00 16.57 N ATOM 2 CA GLY A 1 -19.215 -17.798 3.223 1.00 16.05 C ATOM 3 C GLY A 1 -19.945 -16.493 2.984 1.00 15.39 C ATOM 4 O GLY A 1 -21.174 -16.463 2.931 1.00 15.39 O ATOM 0 H1 GLY A 1 -18.012 -19.158 2.218 1.00 16.57 H new ATOM 0 H2 GLY A 1 -19.301 -18.553 1.292 1.00 16.57 H new ATOM 0 H3 GLY A 1 -17.944 -17.579 1.597 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -19.917 -18.542 3.600 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -18.459 -17.654 3.994 1.00 16.05 H new ATOM 10 N ALA A 2 -19.192 -15.413 2.826 1.00 15.00 N ATOM 11 CA ALA A 2 -19.774 -14.099 2.606 1.00 14.51 C ATOM 12 C ALA A 2 -18.839 -13.237 1.772 1.00 13.72 C ATOM 13 O ALA A 2 -19.144 -12.903 0.627 1.00 13.57 O ATOM 14 CB ALA A 2 -20.083 -13.422 3.931 1.00 14.90 C ATOM 0 H ALA A 2 -18.172 -15.423 2.846 1.00 15.00 H new ATOM 0 HA ALA A 2 -20.709 -14.224 2.059 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -20.518 -12.440 3.745 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -20.790 -14.031 4.495 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -19.163 -13.309 4.505 1.00 14.90 H new ATOM 20 N MET A 3 -17.692 -12.892 2.341 1.00 13.39 N ATOM 21 CA MET A 3 -16.710 -12.086 1.634 1.00 12.79 C ATOM 22 C MET A 3 -15.616 -12.977 1.062 1.00 11.93 C ATOM 23 O MET A 3 -15.674 -13.351 -0.111 1.00 11.75 O ATOM 24 CB MET A 3 -16.098 -11.032 2.562 1.00 13.21 C ATOM 25 CG MET A 3 -15.139 -10.086 1.856 1.00 13.71 C ATOM 26 SD MET A 3 -14.387 -8.887 2.975 1.00 14.16 S ATOM 27 CE MET A 3 -13.417 -9.967 4.023 1.00 14.85 C ATOM 0 H MET A 3 -17.420 -13.157 3.288 1.00 13.39 H new ATOM 0 HA MET A 3 -17.215 -11.571 0.817 1.00 12.79 H new ATOM 0 HB2 MET A 3 -16.900 -10.451 3.017 1.00 13.21 H new ATOM 0 HB3 MET A 3 -15.569 -11.535 3.372 1.00 13.21 H new ATOM 0 HG2 MET A 3 -14.354 -10.667 1.372 1.00 13.71 H new ATOM 0 HG3 MET A 3 -15.674 -9.555 1.068 1.00 13.71 H new ATOM 0 HE1 MET A 3 -12.648 -9.386 4.532 1.00 14.85 H new ATOM 0 HE2 MET A 3 -14.066 -10.436 4.762 1.00 14.85 H new ATOM 0 HE3 MET A 3 -12.945 -10.737 3.414 1.00 14.85 H new ATOM 37 N GLU A 4 -14.649 -13.338 1.915 1.00 11.61 N ATOM 38 CA GLU A 4 -13.491 -14.154 1.530 1.00 10.99 C ATOM 39 C GLU A 4 -12.603 -13.425 0.518 1.00 10.29 C ATOM 40 O GLU A 4 -11.448 -13.102 0.808 1.00 10.23 O ATOM 41 CB GLU A 4 -13.918 -15.522 0.977 1.00 11.36 C ATOM 42 CG GLU A 4 -14.597 -16.432 1.997 1.00 11.71 C ATOM 43 CD GLU A 4 -16.024 -16.026 2.304 1.00 12.04 C ATOM 44 OE1 GLU A 4 -16.255 -15.421 3.369 1.00 12.13 O ATOM 45 OE2 GLU A 4 -16.925 -16.300 1.482 1.00 12.38 O ATOM 0 H GLU A 4 -14.648 -13.070 2.899 1.00 11.61 H new ATOM 0 HA GLU A 4 -12.909 -14.323 2.436 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -14.598 -15.365 0.139 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -13.039 -16.031 0.583 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -14.590 -17.455 1.622 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -14.018 -16.427 2.921 1.00 11.71 H new ATOM 52 N VAL A 5 -13.146 -13.171 -0.661 1.00 10.00 N ATOM 53 CA VAL A 5 -12.442 -12.453 -1.708 1.00 9.55 C ATOM 54 C VAL A 5 -12.775 -10.967 -1.628 1.00 8.56 C ATOM 55 O VAL A 5 -13.931 -10.595 -1.415 1.00 8.34 O ATOM 56 CB VAL A 5 -12.826 -12.989 -3.106 1.00 10.05 C ATOM 57 CG1 VAL A 5 -12.085 -12.242 -4.206 1.00 10.49 C ATOM 58 CG2 VAL A 5 -12.555 -14.483 -3.196 1.00 10.72 C ATOM 0 H VAL A 5 -14.090 -13.458 -0.919 1.00 10.00 H new ATOM 0 HA VAL A 5 -11.372 -12.603 -1.561 1.00 9.55 H new ATOM 0 HB VAL A 5 -13.893 -12.820 -3.249 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -12.376 -12.642 -5.177 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -12.337 -11.182 -4.160 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -11.011 -12.366 -4.070 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -12.831 -14.844 -4.187 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -11.495 -14.672 -3.023 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -13.144 -15.006 -2.442 1.00 10.72 H new ATOM 68 N GLN A 6 -11.762 -10.128 -1.786 1.00 8.21 N ATOM 69 CA GLN A 6 -11.950 -8.689 -1.713 1.00 7.51 C ATOM 70 C GLN A 6 -12.741 -8.195 -2.918 1.00 6.86 C ATOM 71 O GLN A 6 -12.235 -8.160 -4.044 1.00 6.99 O ATOM 72 CB GLN A 6 -10.600 -7.979 -1.630 1.00 8.02 C ATOM 73 CG GLN A 6 -9.750 -8.428 -0.450 1.00 8.25 C ATOM 74 CD GLN A 6 -10.463 -8.267 0.880 1.00 8.71 C ATOM 75 OE1 GLN A 6 -11.150 -9.174 1.347 1.00 8.94 O ATOM 76 NE2 GLN A 6 -10.295 -7.116 1.506 1.00 9.12 N ATOM 0 H GLN A 6 -10.801 -10.420 -1.966 1.00 8.21 H new ATOM 0 HA GLN A 6 -12.516 -8.458 -0.811 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -10.048 -8.156 -2.553 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -10.767 -6.904 -1.559 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -9.472 -9.473 -0.584 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -8.825 -7.852 -0.434 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -9.718 -6.387 1.087 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -10.743 -6.956 2.408 1.00 9.12 H new ATOM 85 N THR A 7 -13.986 -7.821 -2.678 1.00 6.49 N ATOM 86 CA THR A 7 -14.881 -7.402 -3.741 1.00 6.18 C ATOM 87 C THR A 7 -15.236 -5.922 -3.618 1.00 5.42 C ATOM 88 O THR A 7 -15.929 -5.517 -2.683 1.00 5.59 O ATOM 89 CB THR A 7 -16.160 -8.255 -3.732 1.00 6.94 C ATOM 90 OG1 THR A 7 -16.568 -8.510 -2.380 1.00 7.11 O ATOM 91 CG2 THR A 7 -15.937 -9.574 -4.458 1.00 7.53 C ATOM 0 H THR A 7 -14.402 -7.799 -1.747 1.00 6.49 H new ATOM 0 HA THR A 7 -14.363 -7.548 -4.689 1.00 6.18 H new ATOM 0 HB THR A 7 -16.944 -7.702 -4.250 1.00 6.94 H new ATOM 0 HG1 THR A 7 -17.384 -9.052 -2.381 1.00 7.11 H new ATOM 0 HG21 THR A 7 -16.856 -10.160 -4.438 1.00 7.53 H new ATOM 0 HG22 THR A 7 -15.654 -9.377 -5.492 1.00 7.53 H new ATOM 0 HG23 THR A 7 -15.141 -10.131 -3.964 1.00 7.53 H new ATOM 99 N SER A 8 -14.745 -5.128 -4.569 1.00 4.98 N ATOM 100 CA SER A 8 -14.953 -3.681 -4.575 1.00 4.63 C ATOM 101 C SER A 8 -14.473 -3.072 -3.258 1.00 3.83 C ATOM 102 O SER A 8 -15.146 -2.236 -2.654 1.00 4.10 O ATOM 103 CB SER A 8 -16.430 -3.346 -4.827 1.00 5.29 C ATOM 104 OG SER A 8 -16.617 -1.953 -5.029 1.00 5.79 O ATOM 0 H SER A 8 -14.193 -5.469 -5.356 1.00 4.98 H new ATOM 0 HA SER A 8 -14.368 -3.249 -5.387 1.00 4.63 H new ATOM 0 HB2 SER A 8 -16.785 -3.893 -5.700 1.00 5.29 H new ATOM 0 HB3 SER A 8 -17.030 -3.676 -3.979 1.00 5.29 H new ATOM 0 HG SER A 8 -16.220 -1.458 -4.282 1.00 5.79 H new ATOM 110 N GLN A 9 -13.310 -3.510 -2.814 1.00 3.35 N ATOM 111 CA GLN A 9 -12.729 -3.030 -1.575 1.00 3.09 C ATOM 112 C GLN A 9 -11.370 -2.414 -1.855 1.00 2.31 C ATOM 113 O GLN A 9 -10.735 -2.731 -2.861 1.00 2.73 O ATOM 114 CB GLN A 9 -12.609 -4.180 -0.573 1.00 3.84 C ATOM 115 CG GLN A 9 -13.955 -4.689 -0.090 1.00 4.69 C ATOM 116 CD GLN A 9 -13.866 -6.014 0.636 1.00 5.61 C ATOM 117 OE1 GLN A 9 -13.978 -7.074 0.025 1.00 6.18 O ATOM 118 NE2 GLN A 9 -13.679 -5.968 1.942 1.00 6.12 N ATOM 0 H GLN A 9 -12.744 -4.206 -3.300 1.00 3.35 H new ATOM 0 HA GLN A 9 -13.375 -2.267 -1.142 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -12.061 -5.001 -1.035 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -12.023 -3.848 0.284 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -14.400 -3.948 0.574 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -14.624 -4.794 -0.944 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -13.591 -5.068 2.413 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -13.623 -6.833 2.480 1.00 6.12 H new ATOM 127 N LYS A 10 -10.928 -1.527 -0.986 1.00 1.81 N ATOM 128 CA LYS A 10 -9.665 -0.843 -1.187 1.00 1.63 C ATOM 129 C LYS A 10 -8.585 -1.449 -0.304 1.00 1.14 C ATOM 130 O LYS A 10 -8.194 -0.880 0.716 1.00 1.76 O ATOM 131 CB LYS A 10 -9.814 0.657 -0.914 1.00 2.46 C ATOM 132 CG LYS A 10 -10.887 1.320 -1.768 1.00 3.20 C ATOM 133 CD LYS A 10 -10.681 1.034 -3.249 1.00 4.16 C ATOM 134 CE LYS A 10 -11.784 1.644 -4.094 1.00 4.95 C ATOM 135 NZ LYS A 10 -11.649 1.284 -5.530 1.00 5.78 N ATOM 0 H LYS A 10 -11.424 -1.263 -0.135 1.00 1.81 H new ATOM 0 HA LYS A 10 -9.366 -0.970 -2.227 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -10.054 0.806 0.139 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -8.859 1.149 -1.096 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -11.870 0.962 -1.461 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -10.873 2.397 -1.599 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -9.717 1.431 -3.566 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -10.651 -0.043 -3.411 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -12.752 1.306 -3.725 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -11.764 2.729 -3.989 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -12.422 1.721 -6.072 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -10.736 1.629 -5.890 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -11.694 0.250 -5.634 1.00 5.78 H new ATOM 149 N SER A 11 -8.133 -2.627 -0.693 1.00 0.75 N ATOM 150 CA SER A 11 -7.066 -3.308 0.011 1.00 0.74 C ATOM 151 C SER A 11 -5.815 -3.312 -0.853 1.00 0.56 C ATOM 152 O SER A 11 -5.630 -4.191 -1.697 1.00 0.73 O ATOM 153 CB SER A 11 -7.493 -4.736 0.345 1.00 1.28 C ATOM 154 OG SER A 11 -8.827 -4.755 0.829 1.00 1.89 O ATOM 0 H SER A 11 -8.493 -3.135 -1.501 1.00 0.75 H new ATOM 0 HA SER A 11 -6.850 -2.786 0.943 1.00 0.74 H new ATOM 0 HB2 SER A 11 -7.413 -5.363 -0.543 1.00 1.28 H new ATOM 0 HB3 SER A 11 -6.822 -5.157 1.094 1.00 1.28 H new ATOM 0 HG SER A 11 -8.822 -4.910 1.797 1.00 1.89 H new ATOM 160 N TYR A 12 -4.974 -2.312 -0.664 1.00 0.36 N ATOM 161 CA TYR A 12 -3.776 -2.175 -1.472 1.00 0.21 C ATOM 162 C TYR A 12 -2.652 -2.991 -0.866 1.00 0.17 C ATOM 163 O TYR A 12 -2.150 -2.663 0.204 1.00 0.22 O ATOM 164 CB TYR A 12 -3.361 -0.707 -1.563 1.00 0.26 C ATOM 165 CG TYR A 12 -4.491 0.217 -1.944 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.211 0.891 -0.968 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.844 0.409 -3.272 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.251 1.731 -1.302 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.884 1.251 -3.616 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.585 1.908 -2.628 1.00 0.43 C ATOM 171 OH TYR A 12 -7.619 2.749 -2.966 1.00 0.52 O ATOM 0 H TYR A 12 -5.098 -1.584 0.040 1.00 0.36 H new ATOM 0 HA TYR A 12 -3.986 -2.542 -2.477 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.954 -0.393 -0.602 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.560 -0.609 -2.296 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.952 0.755 0.072 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.298 -0.107 -4.048 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.801 2.248 -0.530 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.146 1.394 -4.654 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.724 2.763 -3.940 1.00 0.52 H new ATOM 181 N VAL A 13 -2.271 -4.056 -1.543 1.00 0.18 N ATOM 182 CA VAL A 13 -1.210 -4.919 -1.060 1.00 0.20 C ATOM 183 C VAL A 13 0.037 -4.756 -1.911 1.00 0.19 C ATOM 184 O VAL A 13 0.032 -5.071 -3.106 1.00 0.29 O ATOM 185 CB VAL A 13 -1.626 -6.405 -1.064 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.556 -7.266 -0.403 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.970 -6.594 -0.378 1.00 0.43 C ATOM 0 H VAL A 13 -2.681 -4.345 -2.431 1.00 0.18 H new ATOM 0 HA VAL A 13 -1.004 -4.620 -0.032 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.729 -6.725 -2.101 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.869 -8.310 -0.416 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.382 -7.162 -0.947 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.415 -6.943 0.628 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.241 -7.650 -0.394 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.903 -6.252 0.655 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.731 -6.016 -0.903 1.00 0.43 H new ATOM 197 N CYS A 14 1.093 -4.250 -1.300 1.00 0.16 N ATOM 198 CA CYS A 14 2.378 -4.136 -1.968 1.00 0.22 C ATOM 199 C CYS A 14 2.930 -5.533 -2.231 1.00 0.23 C ATOM 200 O CYS A 14 3.125 -6.314 -1.301 1.00 0.21 O ATOM 201 CB CYS A 14 3.349 -3.322 -1.114 1.00 0.26 C ATOM 202 SG CYS A 14 5.032 -3.218 -1.775 1.00 0.59 S ATOM 0 H CYS A 14 1.086 -3.910 -0.338 1.00 0.16 H new ATOM 0 HA CYS A 14 2.251 -3.617 -2.918 1.00 0.22 H new ATOM 0 HB2 CYS A 14 2.954 -2.312 -1.001 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.391 -3.761 -0.117 1.00 0.26 H new ATOM 207 N PRO A 15 3.208 -5.849 -3.505 1.00 0.33 N ATOM 208 CA PRO A 15 3.562 -7.212 -3.943 1.00 0.42 C ATOM 209 C PRO A 15 4.856 -7.708 -3.326 1.00 0.45 C ATOM 210 O PRO A 15 5.049 -8.904 -3.116 1.00 0.57 O ATOM 211 CB PRO A 15 3.741 -7.055 -5.456 1.00 0.53 C ATOM 212 CG PRO A 15 4.074 -5.615 -5.638 1.00 0.61 C ATOM 213 CD PRO A 15 3.236 -4.897 -4.628 1.00 0.41 C ATOM 0 HA PRO A 15 2.805 -7.938 -3.648 1.00 0.42 H new ATOM 0 HB2 PRO A 15 4.537 -7.698 -5.832 1.00 0.53 H new ATOM 0 HB3 PRO A 15 2.832 -7.325 -5.994 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.136 -5.431 -5.474 1.00 0.61 H new ATOM 0 HG3 PRO A 15 3.846 -5.281 -6.650 1.00 0.61 H new ATOM 0 HD2 PRO A 15 3.676 -3.942 -4.340 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.236 -4.686 -5.006 1.00 0.41 H new ATOM 221 N ASN A 16 5.728 -6.769 -3.022 1.00 0.42 N ATOM 222 CA ASN A 16 7.071 -7.084 -2.581 1.00 0.51 C ATOM 223 C ASN A 16 7.149 -7.251 -1.064 1.00 0.41 C ATOM 224 O ASN A 16 7.983 -8.006 -0.562 1.00 0.56 O ATOM 225 CB ASN A 16 8.016 -5.984 -3.067 1.00 0.66 C ATOM 226 CG ASN A 16 9.405 -6.083 -2.475 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.261 -6.811 -2.973 1.00 1.24 O ATOM 228 ND2 ASN A 16 9.633 -5.331 -1.414 1.00 1.05 N ATOM 0 H ASN A 16 5.527 -5.770 -3.073 1.00 0.42 H new ATOM 0 HA ASN A 16 7.370 -8.041 -3.009 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.088 -6.030 -4.154 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.590 -5.012 -2.817 1.00 0.66 H new ATOM 0 HD21 ASN A 16 10.552 -5.338 -0.972 1.00 1.05 H new ATOM 0 HD22 ASN A 16 8.890 -4.743 -1.037 1.00 1.05 H new ATOM 235 N CYS A 17 6.267 -6.576 -0.335 1.00 0.26 N ATOM 236 CA CYS A 17 6.334 -6.595 1.124 1.00 0.29 C ATOM 237 C CYS A 17 5.132 -7.304 1.748 1.00 0.24 C ATOM 238 O CYS A 17 5.178 -7.719 2.905 1.00 0.36 O ATOM 239 CB CYS A 17 6.422 -5.170 1.663 1.00 0.45 C ATOM 240 SG CYS A 17 7.587 -4.117 0.774 1.00 0.78 S ATOM 0 H CYS A 17 5.507 -6.016 -0.722 1.00 0.26 H new ATOM 0 HA CYS A 17 7.229 -7.153 1.398 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.432 -4.715 1.621 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.711 -5.207 2.713 1.00 0.45 H new ATOM 245 N GLY A 18 4.055 -7.438 0.980 1.00 0.18 N ATOM 246 CA GLY A 18 2.848 -8.061 1.495 1.00 0.22 C ATOM 247 C GLY A 18 2.080 -7.136 2.416 1.00 0.20 C ATOM 248 O GLY A 18 1.197 -7.569 3.154 1.00 0.30 O ATOM 0 H GLY A 18 3.996 -7.127 0.011 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.209 -8.356 0.663 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.111 -8.972 2.033 1.00 0.22 H new ATOM 252 N LYS A 19 2.419 -5.855 2.362 1.00 0.14 N ATOM 253 CA LYS A 19 1.821 -4.853 3.233 1.00 0.16 C ATOM 254 C LYS A 19 0.490 -4.378 2.649 1.00 0.16 C ATOM 255 O LYS A 19 0.437 -3.943 1.495 1.00 0.21 O ATOM 256 CB LYS A 19 2.787 -3.672 3.385 1.00 0.22 C ATOM 257 CG LYS A 19 2.546 -2.817 4.621 1.00 0.31 C ATOM 258 CD LYS A 19 2.965 -3.542 5.890 1.00 0.47 C ATOM 259 CE LYS A 19 2.751 -2.679 7.126 1.00 0.68 C ATOM 260 NZ LYS A 19 3.655 -1.497 7.152 1.00 1.61 N ATOM 0 H LYS A 19 3.114 -5.482 1.715 1.00 0.14 H new ATOM 0 HA LYS A 19 1.632 -5.290 4.213 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.807 -4.055 3.416 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.711 -3.040 2.500 1.00 0.22 H new ATOM 0 HG2 LYS A 19 3.102 -1.884 4.533 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.490 -2.554 4.683 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.394 -4.466 5.987 1.00 0.47 H new ATOM 0 HD3 LYS A 19 4.016 -3.823 5.819 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.715 -2.342 7.156 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.917 -3.280 8.020 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 3.583 -1.025 8.076 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 4.636 -1.806 6.996 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 3.379 -0.832 6.402 1.00 1.61 H new ATOM 274 N ILE A 20 -0.579 -4.477 3.433 1.00 0.16 N ATOM 275 CA ILE A 20 -1.907 -4.079 2.976 1.00 0.19 C ATOM 276 C ILE A 20 -2.291 -2.717 3.564 1.00 0.15 C ATOM 277 O ILE A 20 -2.156 -2.480 4.764 1.00 0.17 O ATOM 278 CB ILE A 20 -2.968 -5.165 3.325 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.322 -4.890 2.638 1.00 1.32 C ATOM 280 CG2 ILE A 20 -3.150 -5.290 4.832 1.00 1.42 C ATOM 281 CD1 ILE A 20 -5.213 -3.891 3.352 1.00 1.77 C ATOM 0 H ILE A 20 -0.552 -4.830 4.390 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.881 -3.984 1.890 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.590 -6.113 2.942 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -4.133 -4.528 1.628 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -4.862 -5.832 2.543 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.896 -6.055 5.046 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.202 -5.569 5.291 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -3.483 -4.335 5.239 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -6.140 -3.765 2.792 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.440 -4.257 4.353 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.700 -2.932 3.424 1.00 1.77 H new ATOM 293 N PHE A 21 -2.714 -1.809 2.696 1.00 0.15 N ATOM 294 CA PHE A 21 -3.122 -0.482 3.103 1.00 0.12 C ATOM 295 C PHE A 21 -4.580 -0.259 2.757 1.00 0.13 C ATOM 296 O PHE A 21 -5.086 -0.812 1.779 1.00 0.19 O ATOM 297 CB PHE A 21 -2.253 0.574 2.428 1.00 0.18 C ATOM 298 CG PHE A 21 -0.819 0.532 2.866 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.087 -0.296 2.231 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.380 1.325 3.911 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.405 -0.332 2.627 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.938 1.293 4.316 1.00 0.50 C ATOM 303 CZ PHE A 21 1.831 0.462 3.671 1.00 0.37 C ATOM 0 H PHE A 21 -2.782 -1.976 1.692 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.997 -0.394 4.182 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.300 0.436 1.348 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.662 1.562 2.642 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.243 -0.922 1.415 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.078 1.977 4.416 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.104 -0.981 2.121 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.270 1.915 5.134 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.864 0.433 3.984 1.00 0.37 H new ATOM 313 N ARG A 22 -5.248 0.550 3.553 1.00 0.13 N ATOM 314 CA ARG A 22 -6.645 0.852 3.322 1.00 0.17 C ATOM 315 C ARG A 22 -6.787 2.198 2.615 1.00 0.14 C ATOM 316 O ARG A 22 -7.871 2.571 2.169 1.00 0.24 O ATOM 317 CB ARG A 22 -7.390 0.876 4.653 1.00 0.27 C ATOM 318 CG ARG A 22 -8.894 0.861 4.499 1.00 0.39 C ATOM 319 CD ARG A 22 -9.589 1.096 5.830 1.00 0.57 C ATOM 320 NE ARG A 22 -11.042 1.165 5.688 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.871 1.536 6.663 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.388 1.902 7.845 1.00 1.79 N ATOM 323 NH2 ARG A 22 -13.182 1.550 6.449 1.00 2.85 N ATOM 0 H ARG A 22 -4.844 1.011 4.368 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.075 0.080 2.684 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.084 0.015 5.248 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.098 1.767 5.209 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.196 1.630 3.788 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.210 -0.097 4.086 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.331 0.293 6.520 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -9.224 2.024 6.270 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.447 0.913 4.786 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.381 1.899 8.007 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -12.024 2.186 8.590 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.553 1.277 5.539 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.817 1.834 7.195 1.00 2.85 H new ATOM 337 N TRP A 23 -5.679 2.921 2.515 1.00 0.13 N ATOM 338 CA TRP A 23 -5.682 4.256 1.930 1.00 0.14 C ATOM 339 C TRP A 23 -4.581 4.364 0.884 1.00 0.12 C ATOM 340 O TRP A 23 -3.544 3.710 0.994 1.00 0.15 O ATOM 341 CB TRP A 23 -5.462 5.312 3.017 1.00 0.20 C ATOM 342 CG TRP A 23 -6.285 5.089 4.248 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.861 4.538 5.424 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.671 5.402 4.429 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.899 4.485 6.320 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.020 5.010 5.734 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.650 5.976 3.615 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.306 5.174 6.240 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.925 6.137 4.123 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.242 5.738 5.423 1.00 0.59 C ATOM 0 H TRP A 23 -4.763 2.604 2.833 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.649 4.429 1.458 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.407 5.323 3.293 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.695 6.295 2.608 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.856 4.194 5.620 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.844 4.115 7.269 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.415 6.288 2.608 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.555 4.865 7.245 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.691 6.580 3.503 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.248 5.879 5.789 1.00 0.59 H new ATOM 361 N ARG A 24 -4.814 5.190 -0.127 1.00 0.16 N ATOM 362 CA ARG A 24 -3.859 5.363 -1.214 1.00 0.20 C ATOM 363 C ARG A 24 -2.629 6.139 -0.761 1.00 0.16 C ATOM 364 O ARG A 24 -1.513 5.818 -1.153 1.00 0.18 O ATOM 365 CB ARG A 24 -4.502 6.087 -2.399 1.00 0.33 C ATOM 366 CG ARG A 24 -5.605 5.296 -3.083 1.00 0.99 C ATOM 367 CD ARG A 24 -6.121 6.021 -4.317 1.00 1.17 C ATOM 368 NE ARG A 24 -6.729 7.309 -3.983 1.00 1.84 N ATOM 369 CZ ARG A 24 -6.345 8.479 -4.496 1.00 2.36 C ATOM 370 NH1 ARG A 24 -5.343 8.537 -5.370 1.00 2.35 N ATOM 371 NH2 ARG A 24 -6.966 9.593 -4.130 1.00 3.34 N ATOM 0 H ARG A 24 -5.660 5.753 -0.217 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.549 4.365 -1.525 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -4.911 7.036 -2.053 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.729 6.321 -3.131 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -5.228 4.313 -3.367 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.426 5.133 -2.384 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.299 6.179 -5.015 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -6.855 5.395 -4.825 1.00 1.17 H new ATOM 0 HE ARG A 24 -7.498 7.313 -3.313 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -4.862 7.683 -5.652 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -5.056 9.436 -5.758 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -7.733 9.552 -3.459 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -6.676 10.490 -4.519 1.00 3.34 H new ATOM 385 N VAL A 25 -2.837 7.147 0.075 1.00 0.17 N ATOM 386 CA VAL A 25 -1.763 8.066 0.448 1.00 0.20 C ATOM 387 C VAL A 25 -0.617 7.358 1.178 1.00 0.17 C ATOM 388 O VAL A 25 0.547 7.502 0.802 1.00 0.20 O ATOM 389 CB VAL A 25 -2.297 9.241 1.299 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.137 10.169 0.437 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.111 8.744 2.486 1.00 0.47 C ATOM 0 H VAL A 25 -3.737 7.351 0.509 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.362 8.465 -0.484 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.440 9.790 1.689 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.509 10.994 1.045 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.526 10.564 -0.375 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -3.980 9.616 0.021 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.471 9.596 3.063 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.961 8.164 2.127 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.485 8.116 3.119 1.00 0.47 H new ATOM 401 N ASN A 26 -0.943 6.572 2.194 1.00 0.13 N ATOM 402 CA ASN A 26 0.071 5.831 2.940 1.00 0.14 C ATOM 403 C ASN A 26 0.644 4.700 2.097 1.00 0.11 C ATOM 404 O ASN A 26 1.799 4.307 2.273 1.00 0.14 O ATOM 405 CB ASN A 26 -0.499 5.276 4.249 1.00 0.18 C ATOM 406 CG ASN A 26 -1.970 4.939 4.149 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.822 5.716 4.570 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.280 3.808 3.545 1.00 0.24 N ATOM 0 H ASN A 26 -1.898 6.429 2.522 1.00 0.13 H new ATOM 0 HA ASN A 26 0.874 6.527 3.184 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.056 4.381 4.532 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.351 6.007 5.044 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -3.258 3.552 3.413 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.541 3.190 3.210 1.00 0.24 H new ATOM 415 N PHE A 27 -0.172 4.176 1.191 1.00 0.11 N ATOM 416 CA PHE A 27 0.279 3.158 0.247 1.00 0.10 C ATOM 417 C PHE A 27 1.367 3.721 -0.659 1.00 0.10 C ATOM 418 O PHE A 27 2.437 3.131 -0.802 1.00 0.12 O ATOM 419 CB PHE A 27 -0.890 2.654 -0.599 1.00 0.12 C ATOM 420 CG PHE A 27 -0.499 1.565 -1.551 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.015 0.363 -1.070 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.613 1.740 -2.919 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.351 -0.647 -1.931 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.249 0.731 -3.789 1.00 0.60 C ATOM 425 CZ PHE A 27 0.234 -0.464 -3.291 1.00 0.20 C ATOM 0 H PHE A 27 -1.152 4.439 1.089 1.00 0.11 H new ATOM 0 HA PHE A 27 0.687 2.322 0.816 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.677 2.287 0.060 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.309 3.488 -1.162 1.00 0.12 H new ATOM 0 HD1 PHE A 27 0.077 0.214 -0.004 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.990 2.674 -3.310 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.729 -1.580 -1.541 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.342 0.876 -4.855 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.520 -1.255 -3.969 1.00 0.20 H new ATOM 435 N ILE A 28 1.095 4.878 -1.246 1.00 0.10 N ATOM 436 CA ILE A 28 2.059 5.537 -2.114 1.00 0.13 C ATOM 437 C ILE A 28 3.305 5.922 -1.324 1.00 0.15 C ATOM 438 O ILE A 28 4.419 5.849 -1.833 1.00 0.20 O ATOM 439 CB ILE A 28 1.452 6.785 -2.793 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.239 6.390 -3.644 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.489 7.506 -3.645 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.530 5.319 -4.680 1.00 0.22 C ATOM 0 H ILE A 28 0.214 5.380 -1.136 1.00 0.10 H new ATOM 0 HA ILE A 28 2.336 4.832 -2.898 1.00 0.13 H new ATOM 0 HB ILE A 28 1.125 7.471 -2.012 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.554 6.037 -2.985 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.140 7.277 -4.151 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.033 8.380 -4.110 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.321 7.822 -3.016 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.856 6.832 -4.419 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.379 5.097 -5.239 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.299 5.675 -5.365 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.879 4.415 -4.181 1.00 0.22 H new ATOM 454 N ARG A 29 3.106 6.301 -0.066 1.00 0.14 N ATOM 455 CA ARG A 29 4.218 6.609 0.827 1.00 0.18 C ATOM 456 C ARG A 29 5.121 5.385 0.981 1.00 0.15 C ATOM 457 O ARG A 29 6.344 5.485 0.904 1.00 0.19 O ATOM 458 CB ARG A 29 3.692 7.040 2.198 1.00 0.23 C ATOM 459 CG ARG A 29 4.782 7.544 3.134 1.00 0.35 C ATOM 460 CD ARG A 29 4.223 7.962 4.484 1.00 1.04 C ATOM 461 NE ARG A 29 3.378 9.151 4.391 1.00 1.81 N ATOM 462 CZ ARG A 29 2.775 9.722 5.435 1.00 2.64 C ATOM 463 NH1 ARG A 29 2.901 9.198 6.647 1.00 2.92 N ATOM 464 NH2 ARG A 29 2.047 10.817 5.262 1.00 3.61 N ATOM 0 H ARG A 29 2.184 6.402 0.359 1.00 0.14 H new ATOM 0 HA ARG A 29 4.795 7.427 0.396 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.948 7.825 2.063 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.184 6.196 2.665 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.528 6.762 3.277 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.292 8.391 2.674 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.644 7.140 4.905 1.00 1.04 H new ATOM 0 HD3 ARG A 29 5.046 8.157 5.171 1.00 1.04 H new ATOM 0 HE ARG A 29 3.241 9.570 3.471 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.460 8.356 6.783 1.00 2.92 H new ATOM 0 HH12 ARG A 29 2.439 9.637 7.443 1.00 2.92 H new ATOM 0 HH21 ARG A 29 1.948 11.222 4.331 1.00 3.61 H new ATOM 0 HH22 ARG A 29 1.586 11.254 6.060 1.00 3.61 H new ATOM 478 N HIS A 30 4.495 4.231 1.174 1.00 0.13 N ATOM 479 CA HIS A 30 5.212 2.968 1.315 1.00 0.15 C ATOM 480 C HIS A 30 5.924 2.596 0.018 1.00 0.19 C ATOM 481 O HIS A 30 7.054 2.107 0.038 1.00 0.29 O ATOM 482 CB HIS A 30 4.228 1.869 1.734 1.00 0.21 C ATOM 483 CG HIS A 30 4.777 0.472 1.703 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.830 0.029 2.472 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.362 -0.599 0.987 1.00 0.33 C ATOM 486 CE1 HIS A 30 6.019 -1.273 2.196 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.152 -1.700 1.295 1.00 0.43 N ATOM 0 H HIS A 30 3.481 4.143 1.237 1.00 0.13 H new ATOM 0 HA HIS A 30 5.975 3.077 2.086 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.879 2.082 2.744 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.357 1.915 1.080 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.542 -0.598 0.284 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.780 -1.889 2.651 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.078 -2.640 0.907 1.00 0.43 H new ATOM 495 N LEU A 31 5.266 2.835 -1.106 1.00 0.18 N ATOM 496 CA LEU A 31 5.854 2.553 -2.410 1.00 0.27 C ATOM 497 C LEU A 31 7.013 3.503 -2.697 1.00 0.33 C ATOM 498 O LEU A 31 8.005 3.116 -3.306 1.00 0.43 O ATOM 499 CB LEU A 31 4.794 2.641 -3.512 1.00 0.31 C ATOM 500 CG LEU A 31 4.048 1.332 -3.818 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.967 0.347 -4.521 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.492 0.708 -2.545 1.00 0.28 C ATOM 0 H LEU A 31 4.324 3.224 -1.143 1.00 0.18 H new ATOM 0 HA LEU A 31 6.245 1.536 -2.395 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.063 3.398 -3.229 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.274 2.988 -4.427 1.00 0.31 H new ATOM 0 HG LEU A 31 3.213 1.570 -4.477 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.422 -0.574 -4.730 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.318 0.781 -5.457 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.821 0.126 -3.881 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.969 -0.216 -2.791 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.311 0.490 -1.859 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.797 1.403 -2.073 1.00 0.28 H new ATOM 514 N ARG A 32 6.894 4.742 -2.242 1.00 0.35 N ATOM 515 CA ARG A 32 7.983 5.703 -2.371 1.00 0.51 C ATOM 516 C ARG A 32 9.103 5.374 -1.388 1.00 0.67 C ATOM 517 O ARG A 32 10.214 5.894 -1.494 1.00 0.85 O ATOM 518 CB ARG A 32 7.477 7.126 -2.139 1.00 0.64 C ATOM 519 CG ARG A 32 6.546 7.623 -3.233 1.00 1.23 C ATOM 520 CD ARG A 32 6.113 9.056 -2.986 1.00 1.57 C ATOM 521 NE ARG A 32 7.252 9.971 -2.958 1.00 2.21 N ATOM 522 CZ ARG A 32 7.164 11.261 -2.641 1.00 3.03 C ATOM 523 NH1 ARG A 32 5.988 11.793 -2.333 1.00 3.30 N ATOM 524 NH2 ARG A 32 8.253 12.019 -2.638 1.00 4.00 N ATOM 0 H ARG A 32 6.059 5.105 -1.782 1.00 0.35 H new ATOM 0 HA ARG A 32 8.378 5.638 -3.385 1.00 0.51 H new ATOM 0 HB2 ARG A 32 6.956 7.167 -1.183 1.00 0.64 H new ATOM 0 HB3 ARG A 32 8.331 7.800 -2.065 1.00 0.64 H new ATOM 0 HG2 ARG A 32 7.048 7.555 -4.198 1.00 1.23 H new ATOM 0 HG3 ARG A 32 5.667 6.980 -3.284 1.00 1.23 H new ATOM 0 HD2 ARG A 32 5.418 9.365 -3.767 1.00 1.57 H new ATOM 0 HD3 ARG A 32 5.576 9.115 -2.039 1.00 1.57 H new ATOM 0 HE ARG A 32 8.171 9.598 -3.196 1.00 2.21 H new ATOM 0 HH11 ARG A 32 5.149 11.213 -2.339 1.00 3.30 H new ATOM 0 HH12 ARG A 32 5.923 12.782 -2.090 1.00 3.30 H new ATOM 0 HH21 ARG A 32 9.157 11.613 -2.879 1.00 4.00 H new ATOM 0 HH22 ARG A 32 8.186 13.007 -2.395 1.00 4.00 H new ATOM 538 N SER A 33 8.802 4.502 -0.437 1.00 0.72 N ATOM 539 CA SER A 33 9.788 4.046 0.525 1.00 0.97 C ATOM 540 C SER A 33 10.362 2.696 0.096 1.00 1.08 C ATOM 541 O SER A 33 10.730 1.873 0.932 1.00 1.61 O ATOM 542 CB SER A 33 9.160 3.934 1.918 1.00 1.08 C ATOM 543 OG SER A 33 8.556 5.159 2.304 1.00 1.67 O ATOM 0 H SER A 33 7.875 4.095 -0.313 1.00 0.72 H new ATOM 0 HA SER A 33 10.598 4.774 0.564 1.00 0.97 H new ATOM 0 HB2 SER A 33 8.414 3.140 1.921 1.00 1.08 H new ATOM 0 HB3 SER A 33 9.924 3.657 2.644 1.00 1.08 H new ATOM 0 HG SER A 33 7.606 5.145 2.064 1.00 1.67 H new ATOM 549 N ARG A 34 10.410 2.468 -1.214 1.00 1.04 N ATOM 550 CA ARG A 34 11.007 1.254 -1.757 1.00 1.27 C ATOM 551 C ARG A 34 12.511 1.257 -1.531 1.00 1.81 C ATOM 552 O ARG A 34 13.270 1.838 -2.309 1.00 2.50 O ATOM 553 CB ARG A 34 10.704 1.109 -3.248 1.00 1.17 C ATOM 554 CG ARG A 34 9.429 0.338 -3.547 1.00 1.32 C ATOM 555 CD ARG A 34 9.096 0.375 -5.031 1.00 1.95 C ATOM 556 NE ARG A 34 8.728 1.721 -5.466 1.00 2.60 N ATOM 557 CZ ARG A 34 8.755 2.140 -6.728 1.00 3.38 C ATOM 558 NH1 ARG A 34 9.168 1.336 -7.700 1.00 3.63 N ATOM 559 NH2 ARG A 34 8.366 3.373 -7.017 1.00 4.29 N ATOM 0 H ARG A 34 10.042 3.108 -1.918 1.00 1.04 H new ATOM 0 HA ARG A 34 10.569 0.404 -1.235 1.00 1.27 H new ATOM 0 HB2 ARG A 34 10.628 2.102 -3.691 1.00 1.17 H new ATOM 0 HB3 ARG A 34 11.542 0.607 -3.732 1.00 1.17 H new ATOM 0 HG2 ARG A 34 9.543 -0.697 -3.223 1.00 1.32 H new ATOM 0 HG3 ARG A 34 8.603 0.762 -2.976 1.00 1.32 H new ATOM 0 HD2 ARG A 34 9.955 0.028 -5.606 1.00 1.95 H new ATOM 0 HD3 ARG A 34 8.275 -0.312 -5.238 1.00 1.95 H new ATOM 0 HE ARG A 34 8.430 2.385 -4.752 1.00 2.60 H new ATOM 0 HH11 ARG A 34 9.469 0.386 -7.483 1.00 3.63 H new ATOM 0 HH12 ARG A 34 9.184 1.668 -8.664 1.00 3.63 H new ATOM 0 HH21 ARG A 34 8.048 3.995 -6.274 1.00 4.29 H new ATOM 0 HH22 ARG A 34 8.384 3.700 -7.983 1.00 4.29 H new ATOM 573 N ARG A 35 12.933 0.638 -0.448 1.00 2.21 N ATOM 574 CA ARG A 35 14.342 0.544 -0.122 1.00 2.88 C ATOM 575 C ARG A 35 14.866 -0.834 -0.494 1.00 3.25 C ATOM 576 O ARG A 35 15.324 -1.592 0.363 1.00 3.87 O ATOM 577 CB ARG A 35 14.566 0.807 1.372 1.00 3.70 C ATOM 578 CG ARG A 35 13.947 2.099 1.895 1.00 4.47 C ATOM 579 CD ARG A 35 14.589 3.347 1.299 1.00 5.37 C ATOM 580 NE ARG A 35 14.178 3.589 -0.086 1.00 6.07 N ATOM 581 CZ ARG A 35 13.673 4.742 -0.531 1.00 7.01 C ATOM 582 NH1 ARG A 35 13.475 5.758 0.302 1.00 7.39 N ATOM 583 NH2 ARG A 35 13.352 4.867 -1.814 1.00 7.82 N ATOM 0 H ARG A 35 12.315 0.189 0.227 1.00 2.21 H new ATOM 0 HA ARG A 35 14.885 1.299 -0.691 1.00 2.88 H new ATOM 0 HB2 ARG A 35 14.158 -0.030 1.939 1.00 3.70 H new ATOM 0 HB3 ARG A 35 15.638 0.830 1.565 1.00 3.70 H new ATOM 0 HG2 ARG A 35 12.880 2.102 1.670 1.00 4.47 H new ATOM 0 HG3 ARG A 35 14.044 2.129 2.980 1.00 4.47 H new ATOM 0 HD2 ARG A 35 14.326 4.212 1.908 1.00 5.37 H new ATOM 0 HD3 ARG A 35 15.674 3.247 1.339 1.00 5.37 H new ATOM 0 HE ARG A 35 14.285 2.826 -0.755 1.00 6.07 H new ATOM 0 HH11 ARG A 35 13.709 5.661 1.290 1.00 7.39 H new ATOM 0 HH12 ARG A 35 13.089 6.635 -0.046 1.00 7.39 H new ATOM 0 HH21 ARG A 35 13.492 4.085 -2.453 1.00 7.82 H new ATOM 0 HH22 ARG A 35 12.966 5.745 -2.160 1.00 7.82 H new ATOM 597 N GLU A 36 14.781 -1.166 -1.776 1.00 3.49 N ATOM 598 CA GLU A 36 15.230 -2.465 -2.250 1.00 4.47 C ATOM 599 C GLU A 36 16.736 -2.467 -2.477 1.00 5.10 C ATOM 600 O GLU A 36 17.213 -2.591 -3.609 1.00 5.78 O ATOM 601 CB GLU A 36 14.490 -2.864 -3.525 1.00 5.02 C ATOM 602 CG GLU A 36 13.011 -3.127 -3.300 1.00 4.91 C ATOM 603 CD GLU A 36 12.770 -4.160 -2.218 1.00 5.70 C ATOM 604 OE1 GLU A 36 13.103 -5.344 -2.429 1.00 6.08 O ATOM 605 OE2 GLU A 36 12.249 -3.794 -1.145 1.00 6.23 O ATOM 0 H GLU A 36 14.407 -0.555 -2.502 1.00 3.49 H new ATOM 0 HA GLU A 36 15.001 -3.203 -1.481 1.00 4.47 H new ATOM 0 HB2 GLU A 36 14.603 -2.073 -4.266 1.00 5.02 H new ATOM 0 HB3 GLU A 36 14.953 -3.759 -3.941 1.00 5.02 H new ATOM 0 HG2 GLU A 36 12.516 -2.195 -3.027 1.00 4.91 H new ATOM 0 HG3 GLU A 36 12.559 -3.467 -4.232 1.00 4.91 H new ATOM 612 N GLN A 37 17.470 -2.321 -1.384 1.00 5.24 N ATOM 613 CA GLN A 37 18.922 -2.335 -1.411 1.00 6.13 C ATOM 614 C GLN A 37 19.427 -3.733 -1.737 1.00 6.51 C ATOM 615 O GLN A 37 20.086 -3.953 -2.751 1.00 6.82 O ATOM 616 CB GLN A 37 19.473 -1.893 -0.056 1.00 6.67 C ATOM 617 CG GLN A 37 20.991 -1.893 0.017 1.00 6.99 C ATOM 618 CD GLN A 37 21.511 -1.666 1.422 1.00 7.67 C ATOM 619 OE1 GLN A 37 22.572 -2.166 1.788 1.00 8.07 O ATOM 620 NE2 GLN A 37 20.774 -0.907 2.218 1.00 8.10 N ATOM 0 H GLN A 37 17.074 -2.189 -0.453 1.00 5.24 H new ATOM 0 HA GLN A 37 19.265 -1.644 -2.181 1.00 6.13 H new ATOM 0 HB2 GLN A 37 19.108 -0.890 0.165 1.00 6.67 H new ATOM 0 HB3 GLN A 37 19.081 -2.553 0.718 1.00 6.67 H new ATOM 0 HG2 GLN A 37 21.368 -2.845 -0.356 1.00 6.99 H new ATOM 0 HG3 GLN A 37 21.382 -1.116 -0.640 1.00 6.99 H new ATOM 0 HE21 GLN A 37 19.899 -0.510 1.877 1.00 8.10 H new ATOM 0 HE22 GLN A 37 21.082 -0.719 3.172 1.00 8.10 H new ATOM 629 N LYS A 38 19.114 -4.672 -0.862 1.00 6.85 N ATOM 630 CA LYS A 38 19.518 -6.057 -1.046 1.00 7.56 C ATOM 631 C LYS A 38 18.415 -6.829 -1.765 1.00 8.08 C ATOM 632 O LYS A 38 17.234 -6.532 -1.593 1.00 8.39 O ATOM 633 CB LYS A 38 19.824 -6.704 0.309 1.00 8.06 C ATOM 634 CG LYS A 38 20.943 -6.022 1.084 1.00 8.44 C ATOM 635 CD LYS A 38 22.273 -6.103 0.350 1.00 9.02 C ATOM 636 CE LYS A 38 23.392 -5.461 1.157 1.00 9.65 C ATOM 637 NZ LYS A 38 24.704 -5.547 0.461 1.00 10.19 N ATOM 0 H LYS A 38 18.578 -4.500 -0.011 1.00 6.85 H new ATOM 0 HA LYS A 38 20.422 -6.084 -1.655 1.00 7.56 H new ATOM 0 HB2 LYS A 38 18.919 -6.696 0.916 1.00 8.06 H new ATOM 0 HB3 LYS A 38 20.091 -7.748 0.149 1.00 8.06 H new ATOM 0 HG2 LYS A 38 20.684 -4.977 1.251 1.00 8.44 H new ATOM 0 HG3 LYS A 38 21.041 -6.487 2.065 1.00 8.44 H new ATOM 0 HD2 LYS A 38 22.518 -7.146 0.151 1.00 9.02 H new ATOM 0 HD3 LYS A 38 22.188 -5.606 -0.616 1.00 9.02 H new ATOM 0 HE2 LYS A 38 23.149 -4.415 1.344 1.00 9.65 H new ATOM 0 HE3 LYS A 38 23.465 -5.950 2.128 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 25.437 -5.098 1.046 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 24.949 -6.546 0.305 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 24.644 -5.058 -0.455 1.00 10.19 H new ATOM 651 N PRO A 39 18.783 -7.823 -2.589 1.00 8.48 N ATOM 652 CA PRO A 39 17.820 -8.627 -3.349 1.00 9.26 C ATOM 653 C PRO A 39 17.154 -9.714 -2.504 1.00 9.99 C ATOM 654 O PRO A 39 16.950 -10.834 -2.974 1.00 10.40 O ATOM 655 CB PRO A 39 18.690 -9.254 -4.437 1.00 9.76 C ATOM 656 CG PRO A 39 20.029 -9.401 -3.803 1.00 9.30 C ATOM 657 CD PRO A 39 20.176 -8.235 -2.861 1.00 8.53 C ATOM 0 HA PRO A 39 16.991 -8.027 -3.725 1.00 9.26 H new ATOM 0 HB2 PRO A 39 18.294 -10.218 -4.756 1.00 9.76 H new ATOM 0 HB3 PRO A 39 18.737 -8.620 -5.322 1.00 9.76 H new ATOM 0 HG2 PRO A 39 20.104 -10.347 -3.267 1.00 9.30 H new ATOM 0 HG3 PRO A 39 20.819 -9.397 -4.554 1.00 9.30 H new ATOM 0 HD2 PRO A 39 20.694 -8.523 -1.946 1.00 8.53 H new ATOM 0 HD3 PRO A 39 20.751 -7.427 -3.312 1.00 8.53 H new ATOM 665 N HIS A 40 16.822 -9.366 -1.259 1.00 10.38 N ATOM 666 CA HIS A 40 16.175 -10.279 -0.308 1.00 11.26 C ATOM 667 C HIS A 40 17.127 -11.385 0.155 1.00 12.05 C ATOM 668 O HIS A 40 17.419 -11.498 1.345 1.00 12.77 O ATOM 669 CB HIS A 40 14.893 -10.885 -0.901 1.00 11.61 C ATOM 670 CG HIS A 40 14.145 -11.779 0.044 1.00 11.82 C ATOM 671 ND1 HIS A 40 13.075 -11.353 0.801 1.00 12.20 N ATOM 672 CD2 HIS A 40 14.313 -13.090 0.348 1.00 11.94 C ATOM 673 CE1 HIS A 40 12.621 -12.357 1.526 1.00 12.51 C ATOM 674 NE2 HIS A 40 13.355 -13.422 1.268 1.00 12.36 N ATOM 0 H HIS A 40 16.995 -8.436 -0.877 1.00 10.38 H new ATOM 0 HA HIS A 40 15.902 -9.687 0.566 1.00 11.26 H new ATOM 0 HB2 HIS A 40 14.234 -10.076 -1.218 1.00 11.61 H new ATOM 0 HB3 HIS A 40 15.152 -11.454 -1.794 1.00 11.61 H new ATOM 0 HD2 HIS A 40 15.064 -13.750 -0.060 1.00 11.94 H new ATOM 0 HE1 HIS A 40 11.790 -12.314 2.214 1.00 12.51 H new ATOM 0 HE2 HIS A 40 13.229 -14.344 1.686 1.00 12.36 H new ATOM 683 N LYS A 41 17.599 -12.202 -0.775 1.00 12.07 N ATOM 684 CA LYS A 41 18.478 -13.312 -0.441 1.00 12.96 C ATOM 685 C LYS A 41 19.931 -12.923 -0.695 1.00 13.36 C ATOM 686 O LYS A 41 20.351 -12.911 -1.870 1.00 13.65 O ATOM 687 CB LYS A 41 18.103 -14.555 -1.258 1.00 13.23 C ATOM 688 CG LYS A 41 18.840 -15.820 -0.837 1.00 13.79 C ATOM 689 CD LYS A 41 18.508 -16.213 0.596 1.00 14.17 C ATOM 690 CE LYS A 41 19.143 -17.542 0.982 1.00 14.54 C ATOM 691 NZ LYS A 41 20.626 -17.510 0.888 1.00 14.94 N ATOM 692 OXT LYS A 41 20.643 -12.614 0.283 1.00 13.53 O ATOM 0 H LYS A 41 17.387 -12.116 -1.769 1.00 12.07 H new ATOM 0 HA LYS A 41 18.360 -13.549 0.616 1.00 12.96 H new ATOM 0 HB2 LYS A 41 17.030 -14.725 -1.169 1.00 13.23 H new ATOM 0 HB3 LYS A 41 18.308 -14.361 -2.311 1.00 13.23 H new ATOM 0 HG2 LYS A 41 18.575 -16.636 -1.509 1.00 13.79 H new ATOM 0 HG3 LYS A 41 19.915 -15.664 -0.932 1.00 13.79 H new ATOM 0 HD2 LYS A 41 18.854 -15.434 1.275 1.00 14.17 H new ATOM 0 HD3 LYS A 41 17.426 -16.280 0.713 1.00 14.17 H new ATOM 0 HE2 LYS A 41 18.852 -17.798 2.001 1.00 14.54 H new ATOM 0 HE3 LYS A 41 18.757 -18.328 0.333 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 21.017 -18.394 1.272 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 20.909 -17.410 -0.108 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 20.991 -16.704 1.434 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.409 -2.353 -0.131 1.00 0.60 ZN