USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 429 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 53 TYR OH : rot 80:sc= 0.00577 USER MOD Set 1.2: A 54 GLN :FLIP amide:sc= -0.19 F(o=-2.3!,f=-0.18) USER MOD Set 2.1: A 24 THR OG1 : rot 34:sc= 0.237 USER MOD Set 2.2: A 65 ASN : amide:sc= -0.643 K(o=-0.41,f=-8.3!) USER MOD Set 3.1: A 2 THR OG1 : rot 96:sc= 0.839 USER MOD Set 3.2: A 12 SER OG : rot 180:sc= -0.741 USER MOD Single : A 1 ILE N :NH3+ 153:sc= -0.113 (180deg=-0.495) USER MOD Single : A 4 TYR OH : rot 111:sc= 0.179 USER MOD Single : A 5 LYS NZ :NH3+ 134:sc= -0.0704 (180deg=-0.464) USER MOD Single : A 6 THR OG1 : rot -111:sc= -1.66 USER MOD Single : A 11 THR OG1 : rot -73:sc= 0.125 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.204 K(o=-0.2,f=-8.7!) USER MOD Single : A 20 ASN : amide:sc= -0.308 K(o=-0.31,f=-1.8) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 137:sc= -1.32 (180deg=-3.73!) USER MOD Single : A 26 THR OG1 : rot 180:sc= -1.75! USER MOD Single : A 28 CYS SG : rot -168:sc= -3.31! USER MOD Single : A 37 LYS NZ :NH3+ 162:sc= -0.119 (180deg=-0.527) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 162:sc= -0.0464 (180deg=-0.375) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= -2.22! C(o=-2.2!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.753 4.389 -0.088 1.00 0.29 N ATOM 2 CA ILE A 1 14.459 4.317 -0.815 1.00 0.23 C ATOM 3 C ILE A 1 13.312 4.804 0.056 1.00 0.20 C ATOM 4 O ILE A 1 13.287 4.565 1.262 1.00 0.27 O ATOM 5 CB ILE A 1 14.156 2.879 -1.279 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.752 2.785 -1.882 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.305 1.907 -0.122 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.412 1.413 -2.424 1.00 0.19 C ATOM 0 H1 ILE A 1 16.406 3.675 -0.470 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.166 5.336 -0.208 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.594 4.207 0.923 1.00 0.29 H new ATOM 0 HA ILE A 1 14.551 4.964 -1.687 1.00 0.23 H new ATOM 0 HB ILE A 1 14.876 2.611 -2.053 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.021 3.056 -1.121 1.00 0.20 H new ATOM 0 HG13 ILE A 1 12.662 3.516 -2.686 1.00 0.20 H new ATOM 0 HG21 ILE A 1 14.088 0.896 -0.466 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.325 1.949 0.259 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.609 2.177 0.672 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.402 1.424 -2.835 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.120 1.146 -3.209 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.469 0.680 -1.620 1.00 0.19 H new ATOM 22 N THR A 2 12.361 5.482 -0.571 1.00 0.18 N ATOM 23 CA THR A 2 11.207 6.008 0.126 1.00 0.17 C ATOM 24 C THR A 2 9.922 5.402 -0.417 1.00 0.20 C ATOM 25 O THR A 2 9.870 4.949 -1.561 1.00 0.27 O ATOM 26 CB THR A 2 11.129 7.537 -0.005 1.00 0.19 C ATOM 27 OG1 THR A 2 11.452 7.933 -1.344 1.00 0.26 O ATOM 28 CG2 THR A 2 12.072 8.212 0.975 1.00 0.19 C ATOM 0 H THR A 2 12.372 5.680 -1.572 1.00 0.18 H new ATOM 0 HA THR A 2 11.319 5.743 1.177 1.00 0.17 H new ATOM 0 HB THR A 2 10.110 7.848 0.226 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.626 8.050 -1.859 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.999 9.294 0.864 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.800 7.933 1.993 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.095 7.894 0.773 1.00 0.19 H new ATOM 36 N CYS A 3 8.888 5.393 0.413 1.00 0.16 N ATOM 37 CA CYS A 3 7.590 4.852 0.021 1.00 0.19 C ATOM 38 C CYS A 3 6.476 5.634 0.706 1.00 0.19 C ATOM 39 O CYS A 3 6.721 6.322 1.696 1.00 0.27 O ATOM 40 CB CYS A 3 7.487 3.367 0.389 1.00 0.24 C ATOM 41 SG CYS A 3 9.061 2.452 0.277 1.00 0.41 S ATOM 0 H CYS A 3 8.921 5.755 1.366 1.00 0.16 H new ATOM 0 HA CYS A 3 7.487 4.948 -1.060 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.104 3.283 1.406 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.757 2.892 -0.267 1.00 0.24 H new ATOM 46 N TYR A 4 5.253 5.539 0.186 1.00 0.16 N ATOM 47 CA TYR A 4 4.135 6.255 0.781 1.00 0.18 C ATOM 48 C TYR A 4 3.374 5.380 1.767 1.00 0.23 C ATOM 49 O TYR A 4 3.090 4.217 1.490 1.00 0.26 O ATOM 50 CB TYR A 4 3.194 6.760 -0.307 1.00 0.20 C ATOM 51 CG TYR A 4 3.741 7.939 -1.077 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.158 9.084 -0.417 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.849 7.905 -2.462 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.666 10.166 -1.112 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.357 8.980 -3.164 1.00 0.35 C ATOM 56 CZ TYR A 4 4.733 10.112 -2.502 1.00 0.28 C ATOM 57 OH TYR A 4 5.271 11.179 -3.183 1.00 0.35 O ATOM 0 H TYR A 4 5.017 4.981 -0.634 1.00 0.16 H new ATOM 0 HA TYR A 4 4.538 7.106 1.330 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.986 5.947 -1.002 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.244 7.042 0.147 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.085 9.132 0.659 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.530 7.023 -2.998 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.007 11.043 -0.583 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.457 8.925 -4.238 1.00 0.35 H new ATOM 0 HH TYR A 4 6.127 10.915 -3.580 1.00 0.35 H new ATOM 67 N LYS A 5 3.057 5.950 2.927 1.00 0.32 N ATOM 68 CA LYS A 5 2.319 5.229 3.964 1.00 0.40 C ATOM 69 C LYS A 5 0.817 5.272 3.690 1.00 0.49 C ATOM 70 O LYS A 5 0.349 6.088 2.905 1.00 0.86 O ATOM 71 CB LYS A 5 2.614 5.838 5.334 1.00 0.58 C ATOM 72 CG LYS A 5 4.090 5.836 5.692 1.00 0.92 C ATOM 73 CD LYS A 5 4.404 6.851 6.780 1.00 1.68 C ATOM 74 CE LYS A 5 3.820 6.437 8.121 1.00 2.11 C ATOM 75 NZ LYS A 5 4.362 5.128 8.582 1.00 2.69 N ATOM 0 H LYS A 5 3.299 6.910 3.174 1.00 0.32 H new ATOM 0 HA LYS A 5 2.642 4.188 3.955 1.00 0.40 H new ATOM 0 HB2 LYS A 5 2.245 6.863 5.354 1.00 0.58 H new ATOM 0 HB3 LYS A 5 2.063 5.285 6.095 1.00 0.58 H new ATOM 0 HG2 LYS A 5 4.382 4.841 6.027 1.00 0.92 H new ATOM 0 HG3 LYS A 5 4.681 6.060 4.804 1.00 0.92 H new ATOM 0 HD2 LYS A 5 5.484 6.963 6.873 1.00 1.68 H new ATOM 0 HD3 LYS A 5 4.006 7.825 6.495 1.00 1.68 H new ATOM 0 HE2 LYS A 5 4.039 7.203 8.865 1.00 2.11 H new ATOM 0 HE3 LYS A 5 2.735 6.373 8.040 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 4.632 5.197 9.584 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 3.636 4.392 8.469 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 5.198 4.879 8.015 1.00 2.69 H new ATOM 89 N THR A 6 0.069 4.378 4.332 1.00 0.46 N ATOM 90 CA THR A 6 -1.382 4.323 4.160 1.00 0.50 C ATOM 91 C THR A 6 -2.111 5.417 4.955 1.00 0.60 C ATOM 92 O THR A 6 -2.972 6.104 4.405 1.00 0.64 O ATOM 93 CB THR A 6 -1.945 2.947 4.570 1.00 0.57 C ATOM 94 OG1 THR A 6 -1.495 1.944 3.655 1.00 1.51 O ATOM 95 CG2 THR A 6 -3.467 2.961 4.603 1.00 1.08 C ATOM 0 H THR A 6 0.443 3.681 4.976 1.00 0.46 H new ATOM 0 HA THR A 6 -1.562 4.491 3.098 1.00 0.50 H new ATOM 0 HB THR A 6 -1.582 2.720 5.572 1.00 0.57 H new ATOM 0 HG1 THR A 6 -2.254 1.618 3.127 1.00 1.51 H new ATOM 0 HG21 THR A 6 -3.834 1.977 4.895 1.00 1.08 H new ATOM 0 HG22 THR A 6 -3.808 3.704 5.323 1.00 1.08 H new ATOM 0 HG23 THR A 6 -3.850 3.212 3.614 1.00 1.08 H new ATOM 103 N PRO A 7 -1.790 5.595 6.258 1.00 0.71 N ATOM 104 CA PRO A 7 -2.449 6.598 7.106 1.00 0.85 C ATOM 105 C PRO A 7 -2.609 7.959 6.442 1.00 0.81 C ATOM 106 O PRO A 7 -1.765 8.387 5.659 1.00 0.76 O ATOM 107 CB PRO A 7 -1.520 6.702 8.307 1.00 0.97 C ATOM 108 CG PRO A 7 -0.934 5.342 8.426 1.00 1.03 C ATOM 109 CD PRO A 7 -0.769 4.839 7.016 1.00 0.76 C ATOM 0 HA PRO A 7 -3.469 6.299 7.346 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -0.749 7.457 8.151 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -2.064 6.983 9.209 1.00 0.97 H new ATOM 0 HG2 PRO A 7 0.024 5.374 8.944 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -1.586 4.685 9.001 1.00 1.03 H new ATOM 0 HD2 PRO A 7 0.235 5.029 6.637 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -0.936 3.764 6.951 1.00 0.76 H new ATOM 117 N ILE A 8 -3.702 8.626 6.800 1.00 0.89 N ATOM 118 CA ILE A 8 -4.061 9.951 6.285 1.00 0.90 C ATOM 119 C ILE A 8 -2.849 10.795 5.875 1.00 0.81 C ATOM 120 O ILE A 8 -2.811 11.298 4.752 1.00 0.77 O ATOM 121 CB ILE A 8 -4.900 10.725 7.320 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.189 9.959 7.628 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.199 12.137 6.831 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.183 9.958 6.490 1.00 1.82 C ATOM 0 H ILE A 8 -4.378 8.257 7.469 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.647 9.773 5.383 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.325 10.814 8.242 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -5.937 8.929 7.879 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -6.659 10.396 8.509 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -5.792 12.663 7.579 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.263 12.672 6.669 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -5.756 12.088 5.895 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.070 9.396 6.782 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.465 10.984 6.252 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -6.732 9.493 5.613 1.00 1.82 H new ATOM 136 N PRO A 9 -1.853 10.995 6.768 1.00 0.81 N ATOM 137 CA PRO A 9 -0.658 11.782 6.438 1.00 0.75 C ATOM 138 C PRO A 9 0.265 11.057 5.468 1.00 0.61 C ATOM 139 O PRO A 9 1.487 11.105 5.613 1.00 0.56 O ATOM 140 CB PRO A 9 0.032 11.957 7.787 1.00 0.84 C ATOM 141 CG PRO A 9 -0.384 10.760 8.561 1.00 0.89 C ATOM 142 CD PRO A 9 -1.809 10.511 8.165 1.00 0.90 C ATOM 0 HA PRO A 9 -0.914 12.720 5.945 1.00 0.75 H new ATOM 0 HB2 PRO A 9 1.115 12.005 7.678 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.280 12.878 8.278 1.00 0.84 H new ATOM 0 HG2 PRO A 9 0.245 9.901 8.327 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.298 10.935 9.633 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -2.069 9.455 8.235 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.506 11.054 8.803 1.00 0.90 H new ATOM 150 N ILE A 10 -0.327 10.375 4.495 1.00 0.58 N ATOM 151 CA ILE A 10 0.430 9.648 3.494 1.00 0.46 C ATOM 152 C ILE A 10 1.601 10.472 2.991 1.00 0.36 C ATOM 153 O ILE A 10 1.438 11.387 2.183 1.00 0.40 O ATOM 154 CB ILE A 10 -0.458 9.240 2.307 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.593 8.349 2.815 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.378 8.535 1.245 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.646 8.013 1.787 1.00 0.61 C ATOM 0 H ILE A 10 -1.339 10.313 4.381 1.00 0.58 H new ATOM 0 HA ILE A 10 0.810 8.746 3.973 1.00 0.46 H new ATOM 0 HB ILE A 10 -0.894 10.125 1.844 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -1.165 7.420 3.192 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -2.074 8.844 3.658 1.00 0.68 H new ATOM 0 HG21 ILE A 10 -0.261 8.250 0.409 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.160 9.207 0.892 1.00 0.54 H new ATOM 0 HG23 ILE A 10 0.834 7.642 1.674 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.408 7.378 2.240 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.108 8.932 1.425 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.184 7.486 0.952 1.00 0.61 H new ATOM 169 N THR A 11 2.780 10.136 3.483 1.00 0.30 N ATOM 170 CA THR A 11 3.992 10.837 3.108 1.00 0.27 C ATOM 171 C THR A 11 5.060 9.862 2.651 1.00 0.22 C ATOM 172 O THR A 11 4.925 8.648 2.822 1.00 0.24 O ATOM 173 CB THR A 11 4.545 11.676 4.277 1.00 0.33 C ATOM 174 OG1 THR A 11 4.574 10.890 5.474 1.00 0.38 O ATOM 175 CG2 THR A 11 3.700 12.921 4.499 1.00 0.39 C ATOM 0 H THR A 11 2.923 9.376 4.148 1.00 0.30 H new ATOM 0 HA THR A 11 3.732 11.505 2.287 1.00 0.27 H new ATOM 0 HB THR A 11 5.559 11.987 4.024 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.660 10.765 5.806 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.111 13.496 5.329 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.707 13.531 3.596 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.676 12.629 4.731 1.00 0.39 H new ATOM 183 N SER A 12 6.112 10.405 2.058 1.00 0.21 N ATOM 184 CA SER A 12 7.222 9.598 1.570 1.00 0.20 C ATOM 185 C SER A 12 8.329 9.541 2.613 1.00 0.25 C ATOM 186 O SER A 12 8.838 10.574 3.048 1.00 0.37 O ATOM 187 CB SER A 12 7.754 10.172 0.257 1.00 0.26 C ATOM 188 OG SER A 12 9.136 9.906 0.101 1.00 0.58 O ATOM 0 H SER A 12 6.221 11.407 1.902 1.00 0.21 H new ATOM 0 HA SER A 12 6.866 8.584 1.387 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.202 9.743 -0.580 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.584 11.248 0.233 1.00 0.26 H new ATOM 0 HG SER A 12 9.448 10.283 -0.748 1.00 0.58 H new ATOM 194 N GLU A 13 8.699 8.329 3.012 1.00 0.19 N ATOM 195 CA GLU A 13 9.734 8.150 4.026 1.00 0.26 C ATOM 196 C GLU A 13 10.617 6.953 3.707 1.00 0.19 C ATOM 197 O GLU A 13 10.209 6.041 2.992 1.00 0.16 O ATOM 198 CB GLU A 13 9.109 7.981 5.412 1.00 0.36 C ATOM 199 CG GLU A 13 8.432 6.636 5.628 1.00 1.32 C ATOM 200 CD GLU A 13 7.299 6.387 4.652 1.00 1.92 C ATOM 201 OE1 GLU A 13 6.481 7.306 4.449 1.00 2.36 O ATOM 202 OE2 GLU A 13 7.231 5.271 4.096 1.00 2.55 O ATOM 0 H GLU A 13 8.302 7.461 2.652 1.00 0.19 H new ATOM 0 HA GLU A 13 10.355 9.046 4.024 1.00 0.26 H new ATOM 0 HB2 GLU A 13 9.885 8.111 6.167 1.00 0.36 H new ATOM 0 HB3 GLU A 13 8.377 8.773 5.568 1.00 0.36 H new ATOM 0 HG2 GLU A 13 9.172 5.842 5.530 1.00 1.32 H new ATOM 0 HG3 GLU A 13 8.046 6.588 6.646 1.00 1.32 H new ATOM 209 N THR A 14 11.825 6.962 4.257 1.00 0.23 N ATOM 210 CA THR A 14 12.772 5.883 4.029 1.00 0.20 C ATOM 211 C THR A 14 12.383 4.635 4.814 1.00 0.21 C ATOM 212 O THR A 14 11.766 4.724 5.876 1.00 0.24 O ATOM 213 CB THR A 14 14.200 6.302 4.416 1.00 0.23 C ATOM 214 OG1 THR A 14 14.514 7.571 3.828 1.00 0.29 O ATOM 215 CG2 THR A 14 15.207 5.264 3.950 1.00 0.25 C ATOM 0 H THR A 14 12.170 7.706 4.864 1.00 0.23 H new ATOM 0 HA THR A 14 12.747 5.656 2.963 1.00 0.20 H new ATOM 0 HB THR A 14 14.253 6.381 5.502 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.424 7.832 4.080 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.211 5.579 4.233 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.982 4.304 4.416 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.151 5.163 2.866 1.00 0.25 H new ATOM 223 N CYS A 15 12.748 3.473 4.284 1.00 0.23 N ATOM 224 CA CYS A 15 12.434 2.206 4.924 1.00 0.29 C ATOM 225 C CYS A 15 13.467 1.854 5.986 1.00 0.28 C ATOM 226 O CYS A 15 14.546 2.445 6.043 1.00 0.29 O ATOM 227 CB CYS A 15 12.372 1.091 3.881 1.00 0.35 C ATOM 228 SG CYS A 15 11.251 1.438 2.489 1.00 0.81 S ATOM 0 H CYS A 15 13.264 3.385 3.409 1.00 0.23 H new ATOM 0 HA CYS A 15 11.463 2.308 5.408 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.375 0.916 3.491 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.054 0.169 4.368 1.00 0.35 H new ATOM 233 N ALA A 16 13.121 0.886 6.822 1.00 0.34 N ATOM 234 CA ALA A 16 14.010 0.428 7.880 1.00 0.36 C ATOM 235 C ALA A 16 15.240 -0.250 7.282 1.00 0.32 C ATOM 236 O ALA A 16 15.211 -0.678 6.128 1.00 0.29 O ATOM 237 CB ALA A 16 13.271 -0.531 8.805 1.00 0.39 C ATOM 0 H ALA A 16 12.225 0.400 6.787 1.00 0.34 H new ATOM 0 HA ALA A 16 14.339 1.290 8.461 1.00 0.36 H new ATOM 0 HB1 ALA A 16 13.944 -0.868 9.593 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.417 -0.021 9.251 1.00 0.39 H new ATOM 0 HB3 ALA A 16 12.922 -1.391 8.234 1.00 0.39 H new ATOM 243 N PRO A 17 16.341 -0.358 8.047 1.00 0.38 N ATOM 244 CA PRO A 17 17.565 -0.994 7.560 1.00 0.40 C ATOM 245 C PRO A 17 17.332 -2.447 7.169 1.00 0.35 C ATOM 246 O PRO A 17 16.844 -3.246 7.969 1.00 0.36 O ATOM 247 CB PRO A 17 18.531 -0.904 8.746 1.00 0.50 C ATOM 248 CG PRO A 17 17.666 -0.662 9.936 1.00 0.61 C ATOM 249 CD PRO A 17 16.485 0.118 9.435 1.00 0.47 C ATOM 0 HA PRO A 17 17.945 -0.507 6.662 1.00 0.40 H new ATOM 0 HB2 PRO A 17 19.105 -1.824 8.857 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.248 -0.095 8.609 1.00 0.50 H new ATOM 0 HG2 PRO A 17 17.350 -1.603 10.387 1.00 0.61 H new ATOM 0 HG3 PRO A 17 18.204 -0.106 10.703 1.00 0.61 H new ATOM 0 HD2 PRO A 17 15.590 -0.080 10.025 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.663 1.193 9.477 1.00 0.47 H new ATOM 257 N GLY A 18 17.682 -2.779 5.932 1.00 0.36 N ATOM 258 CA GLY A 18 17.500 -4.133 5.446 1.00 0.35 C ATOM 259 C GLY A 18 16.460 -4.221 4.344 1.00 0.32 C ATOM 260 O GLY A 18 16.485 -5.147 3.533 1.00 0.34 O ATOM 0 H GLY A 18 18.089 -2.133 5.256 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.452 -4.513 5.074 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.202 -4.776 6.274 1.00 0.35 H new ATOM 264 N GLN A 19 15.543 -3.256 4.311 1.00 0.28 N ATOM 265 CA GLN A 19 14.492 -3.237 3.296 1.00 0.26 C ATOM 266 C GLN A 19 14.867 -2.298 2.153 1.00 0.20 C ATOM 267 O GLN A 19 15.490 -1.259 2.373 1.00 0.41 O ATOM 268 CB GLN A 19 13.154 -2.803 3.906 1.00 0.40 C ATOM 269 CG GLN A 19 13.073 -2.978 5.411 1.00 0.48 C ATOM 270 CD GLN A 19 11.754 -2.494 5.974 1.00 0.59 C ATOM 271 OE1 GLN A 19 11.620 -1.341 6.379 1.00 1.44 O ATOM 272 NE2 GLN A 19 10.769 -3.376 5.989 1.00 0.53 N ATOM 0 H GLN A 19 15.506 -2.480 4.972 1.00 0.28 H new ATOM 0 HA GLN A 19 14.387 -4.248 2.904 1.00 0.26 H new ATOM 0 HB2 GLN A 19 12.979 -1.755 3.663 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.352 -3.376 3.441 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.208 -4.031 5.660 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.890 -2.432 5.883 1.00 0.48 H new ATOM 0 HE21 GLN A 19 10.926 -4.322 5.642 1.00 0.53 H new ATOM 0 HE22 GLN A 19 9.852 -3.110 6.347 1.00 0.53 H new ATOM 281 N ASN A 20 14.482 -2.667 0.935 1.00 0.19 N ATOM 282 CA ASN A 20 14.784 -1.856 -0.240 1.00 0.21 C ATOM 283 C ASN A 20 13.602 -1.809 -1.207 1.00 0.17 C ATOM 284 O ASN A 20 13.744 -1.361 -2.345 1.00 0.21 O ATOM 285 CB ASN A 20 16.018 -2.407 -0.956 1.00 0.36 C ATOM 286 CG ASN A 20 17.292 -2.204 -0.160 1.00 1.26 C ATOM 287 OD1 ASN A 20 17.424 -1.235 0.586 1.00 2.05 O ATOM 288 ND2 ASN A 20 18.240 -3.120 -0.317 1.00 2.02 N ATOM 0 H ASN A 20 13.961 -3.521 0.736 1.00 0.19 H new ATOM 0 HA ASN A 20 14.983 -0.840 0.100 1.00 0.21 H new ATOM 0 HB2 ASN A 20 15.878 -3.471 -1.146 1.00 0.36 H new ATOM 0 HB3 ASN A 20 16.118 -1.920 -1.926 1.00 0.36 H new ATOM 0 HD21 ASN A 20 19.120 -3.036 0.192 1.00 2.02 H new ATOM 0 HD22 ASN A 20 18.088 -3.908 -0.946 1.00 2.02 H new ATOM 295 N LEU A 21 12.439 -2.270 -0.753 1.00 0.18 N ATOM 296 CA LEU A 21 11.246 -2.269 -1.591 1.00 0.18 C ATOM 297 C LEU A 21 10.031 -1.733 -0.849 1.00 0.21 C ATOM 298 O LEU A 21 10.030 -1.612 0.375 1.00 0.39 O ATOM 299 CB LEU A 21 10.936 -3.682 -2.088 1.00 0.21 C ATOM 300 CG LEU A 21 11.744 -4.143 -3.297 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.459 -5.605 -3.591 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.419 -3.286 -4.508 1.00 1.31 C ATOM 0 H LEU A 21 12.299 -2.646 0.185 1.00 0.18 H new ATOM 0 HA LEU A 21 11.456 -1.613 -2.436 1.00 0.18 H new ATOM 0 HB2 LEU A 21 11.107 -4.382 -1.270 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.877 -3.736 -2.338 1.00 0.21 H new ATOM 0 HG LEU A 21 12.805 -4.033 -3.071 1.00 0.70 H new ATOM 0 HD11 LEU A 21 12.041 -5.922 -4.456 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.733 -6.210 -2.727 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.397 -5.734 -3.802 1.00 1.20 H new ATOM 0 HD21 LEU A 21 12.003 -3.627 -5.363 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.357 -3.369 -4.738 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.663 -2.246 -4.294 1.00 1.31 H new ATOM 314 N CYS A 22 9.003 -1.409 -1.620 1.00 0.20 N ATOM 315 CA CYS A 22 7.745 -0.913 -1.083 1.00 0.21 C ATOM 316 C CYS A 22 6.616 -1.796 -1.599 1.00 0.20 C ATOM 317 O CYS A 22 6.687 -2.295 -2.723 1.00 0.31 O ATOM 318 CB CYS A 22 7.505 0.540 -1.505 1.00 0.24 C ATOM 319 SG CYS A 22 9.007 1.571 -1.551 1.00 0.35 S ATOM 0 H CYS A 22 9.018 -1.483 -2.637 1.00 0.20 H new ATOM 0 HA CYS A 22 7.782 -0.944 0.006 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.044 0.547 -2.493 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.790 0.992 -0.817 1.00 0.24 H new ATOM 324 N TYR A 23 5.578 -1.997 -0.797 1.00 0.21 N ATOM 325 CA TYR A 23 4.474 -2.840 -1.220 1.00 0.20 C ATOM 326 C TYR A 23 3.136 -2.151 -1.036 1.00 0.19 C ATOM 327 O TYR A 23 2.942 -1.356 -0.112 1.00 0.20 O ATOM 328 CB TYR A 23 4.480 -4.176 -0.468 1.00 0.22 C ATOM 329 CG TYR A 23 4.161 -4.066 1.007 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.847 -3.953 1.452 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.174 -4.086 1.956 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.555 -3.861 2.794 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.889 -3.994 3.303 1.00 0.23 C ATOM 334 CZ TYR A 23 3.578 -3.881 3.718 1.00 0.23 C ATOM 335 OH TYR A 23 3.290 -3.788 5.060 1.00 0.25 O ATOM 0 H TYR A 23 5.480 -1.594 0.135 1.00 0.21 H new ATOM 0 HA TYR A 23 4.613 -3.033 -2.284 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.757 -4.845 -0.935 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.461 -4.638 -0.581 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.042 -3.937 0.732 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.201 -4.175 1.635 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.530 -3.774 3.121 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.688 -4.010 4.029 1.00 0.23 H new ATOM 0 HH TYR A 23 4.123 -3.818 5.576 1.00 0.25 H new ATOM 345 N THR A 24 2.226 -2.467 -1.939 1.00 0.18 N ATOM 346 CA THR A 24 0.880 -1.924 -1.908 1.00 0.18 C ATOM 347 C THR A 24 -0.125 -3.053 -1.739 1.00 0.16 C ATOM 348 O THR A 24 -0.346 -3.847 -2.653 1.00 0.18 O ATOM 349 CB THR A 24 0.554 -1.134 -3.191 1.00 0.22 C ATOM 350 OG1 THR A 24 1.503 -0.076 -3.369 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.852 -0.552 -3.128 1.00 0.25 C ATOM 0 H THR A 24 2.399 -3.107 -2.714 1.00 0.18 H new ATOM 0 HA THR A 24 0.818 -1.237 -1.064 1.00 0.18 H new ATOM 0 HB THR A 24 0.609 -1.820 -4.036 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.379 -0.363 -3.036 1.00 0.26 H new ATOM 0 HG21 THR A 24 -1.058 0.001 -4.044 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.576 -1.360 -3.021 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.930 0.120 -2.274 1.00 0.25 H new ATOM 359 N LYS A 25 -0.738 -3.107 -0.567 1.00 0.16 N ATOM 360 CA LYS A 25 -1.702 -4.146 -0.251 1.00 0.17 C ATOM 361 C LYS A 25 -3.119 -3.686 -0.555 1.00 0.16 C ATOM 362 O LYS A 25 -3.630 -2.774 0.085 1.00 0.19 O ATOM 363 CB LYS A 25 -1.596 -4.505 1.231 1.00 0.23 C ATOM 364 CG LYS A 25 -1.627 -5.995 1.511 1.00 0.35 C ATOM 365 CD LYS A 25 -0.228 -6.552 1.701 1.00 0.60 C ATOM 366 CE LYS A 25 -0.255 -8.058 1.893 1.00 0.69 C ATOM 367 NZ LYS A 25 1.047 -8.688 1.542 1.00 0.75 N ATOM 0 H LYS A 25 -0.582 -2.437 0.186 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.481 -5.018 -0.866 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.670 -4.091 1.629 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -2.415 -4.028 1.769 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.221 -6.187 2.405 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.117 -6.512 0.686 1.00 0.35 H new ATOM 0 HD2 LYS A 25 0.385 -6.305 0.834 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.239 -6.081 2.566 1.00 0.60 H new ATOM 0 HE2 LYS A 25 -0.501 -8.287 2.930 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -1.044 -8.488 1.276 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 1.291 -9.403 2.257 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.972 -9.143 0.610 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 1.789 -7.960 1.514 1.00 0.75 H new ATOM 381 N THR A 26 -3.750 -4.324 -1.534 1.00 0.18 N ATOM 382 CA THR A 26 -5.115 -3.984 -1.905 1.00 0.21 C ATOM 383 C THR A 26 -6.036 -5.130 -1.530 1.00 0.24 C ATOM 384 O THR A 26 -5.838 -6.265 -1.964 1.00 0.28 O ATOM 385 CB THR A 26 -5.253 -3.675 -3.406 1.00 0.26 C ATOM 386 OG1 THR A 26 -4.905 -4.824 -4.181 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.363 -2.506 -3.799 1.00 0.31 C ATOM 0 H THR A 26 -3.338 -5.078 -2.083 1.00 0.18 H new ATOM 0 HA THR A 26 -5.392 -3.080 -1.362 1.00 0.21 H new ATOM 0 HB THR A 26 -6.291 -3.408 -3.604 1.00 0.26 H new ATOM 0 HG1 THR A 26 -4.998 -4.616 -5.134 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.476 -2.305 -4.864 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.651 -1.622 -3.230 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.323 -2.752 -3.585 1.00 0.31 H new ATOM 395 N TRP A 27 -7.043 -4.832 -0.724 1.00 0.25 N ATOM 396 CA TRP A 27 -7.960 -5.863 -0.258 1.00 0.31 C ATOM 397 C TRP A 27 -9.320 -5.295 0.133 1.00 0.37 C ATOM 398 O TRP A 27 -9.546 -4.080 0.120 1.00 0.38 O ATOM 399 CB TRP A 27 -7.350 -6.563 0.959 1.00 0.32 C ATOM 400 CG TRP A 27 -6.775 -5.589 1.949 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.201 -4.314 2.155 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.681 -5.786 2.861 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.448 -3.703 3.110 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.515 -4.578 3.569 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.827 -6.850 3.154 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.539 -4.405 4.541 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.856 -6.670 4.124 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.721 -5.459 4.805 1.00 0.39 C ATOM 0 H TRP A 27 -7.246 -3.893 -0.381 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.113 -6.563 -1.080 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.114 -7.167 1.449 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.567 -7.246 0.628 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -8.024 -3.850 1.632 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.565 -2.742 3.430 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -4.922 -7.793 2.636 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.433 -3.468 5.068 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.188 -7.485 4.359 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.952 -5.357 5.556 1.00 0.39 H new ATOM 419 N CYS A 28 -10.215 -6.205 0.489 1.00 0.45 N ATOM 420 CA CYS A 28 -11.563 -5.854 0.914 1.00 0.54 C ATOM 421 C CYS A 28 -12.214 -7.037 1.628 1.00 0.62 C ATOM 422 O CYS A 28 -12.475 -8.071 1.011 1.00 0.64 O ATOM 423 CB CYS A 28 -12.397 -5.448 -0.300 1.00 0.59 C ATOM 424 SG CYS A 28 -13.373 -3.928 -0.068 1.00 1.31 S ATOM 0 H CYS A 28 -10.028 -7.208 0.491 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.511 -5.014 1.607 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -11.732 -5.312 -1.153 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -13.074 -6.265 -0.550 1.00 0.59 H new ATOM 0 HG CYS A 28 -14.226 -3.807 -1.041 1.00 1.31 H new ATOM 534 N LYS A 37 -13.189 -0.185 0.753 1.00 0.68 N ATOM 535 CA LYS A 37 -11.914 -0.563 0.166 1.00 0.57 C ATOM 536 C LYS A 37 -10.756 -0.126 1.060 1.00 0.52 C ATOM 537 O LYS A 37 -10.622 1.055 1.381 1.00 0.60 O ATOM 538 CB LYS A 37 -11.760 0.082 -1.213 1.00 0.62 C ATOM 539 CG LYS A 37 -12.976 -0.067 -2.109 1.00 0.84 C ATOM 540 CD LYS A 37 -13.173 -1.503 -2.564 1.00 1.27 C ATOM 541 CE LYS A 37 -14.344 -1.625 -3.526 1.00 1.92 C ATOM 542 NZ LYS A 37 -14.184 -0.737 -4.711 1.00 2.59 N ATOM 0 HA LYS A 37 -11.894 -1.648 0.067 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.546 1.143 -1.084 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.898 -0.359 -1.713 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -13.864 0.269 -1.574 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -12.866 0.578 -2.981 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -12.264 -1.861 -3.048 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -13.345 -2.141 -1.697 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -14.435 -2.659 -3.857 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -15.269 -1.374 -3.006 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -14.817 -1.056 -5.472 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -14.424 0.240 -4.448 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -13.199 -0.774 -5.042 1.00 2.59 H new ATOM 556 N VAL A 38 -9.924 -1.082 1.458 1.00 0.44 N ATOM 557 CA VAL A 38 -8.770 -0.784 2.302 1.00 0.42 C ATOM 558 C VAL A 38 -7.490 -1.090 1.544 1.00 0.33 C ATOM 559 O VAL A 38 -7.470 -1.974 0.690 1.00 0.29 O ATOM 560 CB VAL A 38 -8.805 -1.592 3.617 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.643 -1.216 4.534 1.00 1.00 C ATOM 562 CG2 VAL A 38 -10.129 -1.374 4.322 1.00 1.21 C ATOM 0 H VAL A 38 -10.025 -2.067 1.212 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.804 0.275 2.559 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.701 -2.648 3.370 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.698 -1.803 5.451 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.699 -1.420 4.028 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.701 -0.155 4.779 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -10.146 -1.947 5.249 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -10.251 -0.315 4.548 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.943 -1.703 3.677 1.00 1.21 H new ATOM 572 N ILE A 39 -6.429 -0.350 1.839 1.00 0.33 N ATOM 573 CA ILE A 39 -5.155 -0.560 1.161 1.00 0.28 C ATOM 574 C ILE A 39 -3.971 -0.208 2.058 1.00 0.33 C ATOM 575 O ILE A 39 -3.791 0.945 2.445 1.00 0.55 O ATOM 576 CB ILE A 39 -5.087 0.241 -0.162 1.00 0.32 C ATOM 577 CG1 ILE A 39 -6.019 -0.393 -1.192 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.666 0.298 -0.696 1.00 0.36 C ATOM 579 CD1 ILE A 39 -6.156 0.402 -2.463 1.00 0.40 C ATOM 0 H ILE A 39 -6.424 0.394 2.536 1.00 0.33 H new ATOM 0 HA ILE A 39 -5.091 -1.622 0.925 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.408 1.264 0.034 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.650 -1.389 -1.436 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -7.005 -0.519 -0.746 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.649 0.867 -1.626 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -3.021 0.782 0.037 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.307 -0.714 -0.883 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.834 -0.114 -3.143 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.555 1.390 -2.233 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -5.179 0.506 -2.934 1.00 0.40 H new ATOM 591 N GLU A 40 -3.163 -1.220 2.376 1.00 0.22 N ATOM 592 CA GLU A 40 -1.992 -1.042 3.231 1.00 0.24 C ATOM 593 C GLU A 40 -0.758 -0.670 2.413 1.00 0.26 C ATOM 594 O GLU A 40 -0.674 -0.979 1.228 1.00 0.54 O ATOM 595 CB GLU A 40 -1.719 -2.326 4.028 1.00 0.28 C ATOM 596 CG GLU A 40 -0.626 -2.172 5.074 1.00 0.62 C ATOM 597 CD GLU A 40 -0.975 -1.145 6.134 1.00 1.31 C ATOM 598 OE1 GLU A 40 -0.646 0.044 5.940 1.00 2.21 O ATOM 599 OE2 GLU A 40 -1.577 -1.528 7.158 1.00 1.43 O ATOM 0 H GLU A 40 -3.301 -2.177 2.051 1.00 0.22 H new ATOM 0 HA GLU A 40 -2.203 -0.224 3.920 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.639 -2.641 4.520 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.439 -3.121 3.336 1.00 0.28 H new ATOM 0 HG2 GLU A 40 -0.447 -3.135 5.552 1.00 0.62 H new ATOM 0 HG3 GLU A 40 0.303 -1.881 4.584 1.00 0.62 H new ATOM 606 N LEU A 41 0.192 0.002 3.056 1.00 0.19 N ATOM 607 CA LEU A 41 1.432 0.410 2.403 1.00 0.22 C ATOM 608 C LEU A 41 2.610 0.206 3.349 1.00 0.21 C ATOM 609 O LEU A 41 2.485 0.415 4.556 1.00 0.29 O ATOM 610 CB LEU A 41 1.364 1.880 1.971 1.00 0.34 C ATOM 611 CG LEU A 41 0.198 2.241 1.048 1.00 0.36 C ATOM 612 CD1 LEU A 41 0.173 3.736 0.769 1.00 1.06 C ATOM 613 CD2 LEU A 41 0.282 1.464 -0.257 1.00 1.30 C ATOM 0 H LEU A 41 0.126 0.277 4.036 1.00 0.19 H new ATOM 0 HA LEU A 41 1.569 -0.206 1.514 1.00 0.22 H new ATOM 0 HB2 LEU A 41 1.303 2.501 2.865 1.00 0.34 H new ATOM 0 HB3 LEU A 41 2.296 2.136 1.468 1.00 0.34 H new ATOM 0 HG LEU A 41 -0.728 1.968 1.555 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.664 3.969 0.111 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.059 4.279 1.707 1.00 1.06 H new ATOM 0 HD13 LEU A 41 1.106 4.032 0.289 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.557 1.737 -0.897 1.00 1.30 H new ATOM 0 HD22 LEU A 41 1.217 1.703 -0.763 1.00 1.30 H new ATOM 0 HD23 LEU A 41 0.246 0.395 -0.047 1.00 1.30 H new ATOM 625 N GLY A 42 3.752 -0.201 2.806 1.00 0.21 N ATOM 626 CA GLY A 42 4.916 -0.423 3.646 1.00 0.22 C ATOM 627 C GLY A 42 6.166 -0.775 2.864 1.00 0.20 C ATOM 628 O GLY A 42 6.224 -0.583 1.650 1.00 0.24 O ATOM 0 H GLY A 42 3.893 -0.380 1.812 1.00 0.21 H new ATOM 0 HA2 GLY A 42 5.106 0.474 4.235 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.699 -1.226 4.350 1.00 0.22 H new ATOM 632 N CYS A 43 7.168 -1.291 3.573 1.00 0.21 N ATOM 633 CA CYS A 43 8.430 -1.671 2.961 1.00 0.21 C ATOM 634 C CYS A 43 8.724 -3.152 3.175 1.00 0.17 C ATOM 635 O CYS A 43 8.132 -3.794 4.043 1.00 0.22 O ATOM 636 CB CYS A 43 9.558 -0.835 3.556 1.00 0.26 C ATOM 637 SG CYS A 43 9.422 0.948 3.213 1.00 1.25 S ATOM 0 H CYS A 43 7.125 -1.455 4.579 1.00 0.21 H new ATOM 0 HA CYS A 43 8.358 -1.489 1.889 1.00 0.21 H new ATOM 0 HB2 CYS A 43 9.577 -0.986 4.635 1.00 0.26 H new ATOM 0 HB3 CYS A 43 10.509 -1.198 3.166 1.00 0.26 H new ATOM 642 N ALA A 44 9.644 -3.689 2.375 1.00 0.19 N ATOM 643 CA ALA A 44 10.026 -5.090 2.479 1.00 0.19 C ATOM 644 C ALA A 44 11.309 -5.361 1.706 1.00 0.18 C ATOM 645 O ALA A 44 11.573 -4.727 0.687 1.00 0.20 O ATOM 646 CB ALA A 44 8.900 -5.983 1.978 1.00 0.23 C ATOM 0 H ALA A 44 10.137 -3.171 1.648 1.00 0.19 H new ATOM 0 HA ALA A 44 10.210 -5.318 3.529 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.200 -7.028 2.062 1.00 0.23 H new ATOM 0 HB2 ALA A 44 8.006 -5.813 2.578 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.687 -5.749 0.935 1.00 0.23 H new ATOM 652 N ALA A 45 12.115 -6.290 2.207 1.00 0.19 N ATOM 653 CA ALA A 45 13.366 -6.643 1.550 1.00 0.21 C ATOM 654 C ALA A 45 13.087 -7.210 0.165 1.00 0.20 C ATOM 655 O ALA A 45 13.916 -7.114 -0.741 1.00 0.22 O ATOM 656 CB ALA A 45 14.141 -7.646 2.390 1.00 0.24 C ATOM 0 H ALA A 45 11.925 -6.810 3.063 1.00 0.19 H new ATOM 0 HA ALA A 45 13.973 -5.744 1.443 1.00 0.21 H new ATOM 0 HB1 ALA A 45 15.073 -7.900 1.885 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.363 -7.210 3.364 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.543 -8.548 2.523 1.00 0.24 H new ATOM 662 N THR A 46 11.903 -7.793 0.015 1.00 0.19 N ATOM 663 CA THR A 46 11.483 -8.384 -1.248 1.00 0.21 C ATOM 664 C THR A 46 9.965 -8.340 -1.384 1.00 0.20 C ATOM 665 O THR A 46 9.247 -8.476 -0.393 1.00 0.22 O ATOM 666 CB THR A 46 11.950 -9.846 -1.369 1.00 0.24 C ATOM 667 OG1 THR A 46 11.703 -10.544 -0.142 1.00 0.25 O ATOM 668 CG2 THR A 46 13.430 -9.922 -1.715 1.00 0.31 C ATOM 0 H THR A 46 11.212 -7.869 0.761 1.00 0.19 H new ATOM 0 HA THR A 46 11.943 -7.798 -2.044 1.00 0.21 H new ATOM 0 HB THR A 46 11.385 -10.316 -2.174 1.00 0.24 H new ATOM 0 HG1 THR A 46 12.001 -11.473 -0.229 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.732 -10.966 -1.794 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.608 -9.420 -2.666 1.00 0.31 H new ATOM 0 HG23 THR A 46 14.012 -9.434 -0.933 1.00 0.31 H new ATOM 676 N CYS A 47 9.484 -8.137 -2.610 1.00 0.21 N ATOM 677 CA CYS A 47 8.051 -8.086 -2.875 1.00 0.24 C ATOM 678 C CYS A 47 7.306 -9.177 -2.097 1.00 0.25 C ATOM 679 O CYS A 47 7.656 -10.355 -2.184 1.00 0.32 O ATOM 680 CB CYS A 47 7.791 -8.249 -4.372 1.00 0.29 C ATOM 681 SG CYS A 47 6.024 -8.294 -4.818 1.00 0.32 S ATOM 0 H CYS A 47 10.069 -8.005 -3.435 1.00 0.21 H new ATOM 0 HA CYS A 47 7.680 -7.116 -2.545 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.269 -7.427 -4.905 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.265 -9.169 -4.714 1.00 0.29 H new ATOM 686 N PRO A 48 6.267 -8.801 -1.324 1.00 0.27 N ATOM 687 CA PRO A 48 5.485 -9.752 -0.527 1.00 0.33 C ATOM 688 C PRO A 48 4.470 -10.527 -1.361 1.00 0.36 C ATOM 689 O PRO A 48 4.175 -10.161 -2.499 1.00 0.36 O ATOM 690 CB PRO A 48 4.769 -8.847 0.471 1.00 0.38 C ATOM 691 CG PRO A 48 4.554 -7.585 -0.281 1.00 0.49 C ATOM 692 CD PRO A 48 5.769 -7.419 -1.157 1.00 0.35 C ATOM 0 HA PRO A 48 6.113 -10.518 -0.072 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.825 -9.282 0.799 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.371 -8.682 1.364 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.644 -7.636 -0.879 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.442 -6.739 0.398 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.514 -6.966 -2.115 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.516 -6.777 -0.690 1.00 0.35 H new ATOM 700 N THR A 49 3.946 -11.604 -0.786 1.00 0.42 N ATOM 701 CA THR A 49 2.958 -12.437 -1.462 1.00 0.49 C ATOM 702 C THR A 49 1.657 -12.496 -0.671 1.00 0.50 C ATOM 703 O THR A 49 1.652 -12.329 0.549 1.00 0.54 O ATOM 704 CB THR A 49 3.476 -13.870 -1.681 1.00 0.63 C ATOM 705 OG1 THR A 49 4.224 -14.304 -0.538 1.00 0.69 O ATOM 706 CG2 THR A 49 4.344 -13.945 -2.925 1.00 0.68 C ATOM 0 H THR A 49 4.191 -11.922 0.152 1.00 0.42 H new ATOM 0 HA THR A 49 2.773 -11.977 -2.433 1.00 0.49 H new ATOM 0 HB THR A 49 2.617 -14.527 -1.818 1.00 0.63 H new ATOM 0 HG1 THR A 49 4.548 -15.217 -0.686 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.699 -14.967 -3.060 1.00 0.68 H new ATOM 0 HG22 THR A 49 3.759 -13.646 -3.795 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.197 -13.276 -2.814 1.00 0.68 H new ATOM 714 N VAL A 50 0.553 -12.736 -1.373 1.00 0.54 N ATOM 715 CA VAL A 50 -0.756 -12.811 -0.734 1.00 0.58 C ATOM 716 C VAL A 50 -1.544 -14.025 -1.216 1.00 0.75 C ATOM 717 O VAL A 50 -1.026 -14.861 -1.957 1.00 0.84 O ATOM 718 CB VAL A 50 -1.584 -11.538 -0.984 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.812 -10.302 -0.555 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.995 -11.434 -2.445 1.00 0.57 C ATOM 0 H VAL A 50 0.539 -12.882 -2.382 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.573 -12.908 0.336 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.490 -11.602 -0.382 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.416 -9.413 -0.740 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -0.581 -10.368 0.508 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.115 -10.236 -1.124 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -2.579 -10.526 -2.595 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -1.104 -11.400 -3.072 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -2.597 -12.301 -2.716 1.00 0.57 H new ATOM 730 N GLU A 51 -2.800 -14.114 -0.787 1.00 0.81 N ATOM 731 CA GLU A 51 -3.661 -15.230 -1.166 1.00 0.98 C ATOM 732 C GLU A 51 -4.588 -14.862 -2.329 1.00 0.93 C ATOM 733 O GLU A 51 -4.196 -14.124 -3.234 1.00 0.92 O ATOM 734 CB GLU A 51 -4.470 -15.703 0.044 1.00 1.09 C ATOM 735 CG GLU A 51 -5.293 -14.611 0.702 1.00 0.99 C ATOM 736 CD GLU A 51 -6.004 -15.097 1.949 1.00 1.22 C ATOM 737 OE1 GLU A 51 -7.012 -15.823 1.812 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.552 -14.756 3.062 1.00 1.31 O ATOM 0 H GLU A 51 -3.244 -13.427 -0.177 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.024 -16.046 -1.507 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.136 -16.507 -0.269 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.787 -16.124 0.782 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.643 -13.775 0.960 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.028 -14.235 -0.009 1.00 0.99 H new ATOM 745 N SER A 52 -5.817 -15.382 -2.300 1.00 0.98 N ATOM 746 CA SER A 52 -6.785 -15.138 -3.367 1.00 0.97 C ATOM 747 C SER A 52 -7.465 -13.772 -3.259 1.00 0.78 C ATOM 748 O SER A 52 -7.140 -12.851 -4.010 1.00 0.75 O ATOM 749 CB SER A 52 -7.844 -16.241 -3.371 1.00 1.11 C ATOM 750 OG SER A 52 -8.816 -16.011 -4.377 1.00 1.15 O ATOM 0 H SER A 52 -6.164 -15.976 -1.547 1.00 0.98 H new ATOM 0 HA SER A 52 -6.228 -15.143 -4.304 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.367 -17.207 -3.536 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.329 -16.287 -2.396 1.00 1.11 H new ATOM 0 HG SER A 52 -9.481 -16.731 -4.360 1.00 1.15 H new ATOM 756 N TYR A 53 -8.410 -13.643 -2.327 1.00 0.73 N ATOM 757 CA TYR A 53 -9.151 -12.391 -2.155 1.00 0.62 C ATOM 758 C TYR A 53 -8.220 -11.221 -1.850 1.00 0.57 C ATOM 759 O TYR A 53 -8.642 -10.065 -1.868 1.00 0.72 O ATOM 760 CB TYR A 53 -10.203 -12.532 -1.047 1.00 0.64 C ATOM 761 CG TYR A 53 -9.659 -12.368 0.357 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.140 -13.455 1.053 1.00 0.93 C ATOM 763 CD2 TYR A 53 -9.655 -11.128 0.983 1.00 0.66 C ATOM 764 CE1 TYR A 53 -8.635 -13.310 2.331 1.00 1.05 C ATOM 765 CE2 TYR A 53 -9.150 -10.976 2.261 1.00 0.77 C ATOM 766 CZ TYR A 53 -8.675 -12.068 2.942 1.00 0.94 C ATOM 767 OH TYR A 53 -8.141 -11.919 4.202 1.00 1.10 O ATOM 0 H TYR A 53 -8.680 -14.386 -1.682 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.655 -12.180 -3.098 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.985 -11.791 -1.209 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.671 -13.513 -1.130 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.132 -14.429 0.586 1.00 0.93 H new ATOM 0 HD2 TYR A 53 -10.053 -10.269 0.463 1.00 0.66 H new ATOM 0 HE1 TYR A 53 -8.213 -14.158 2.849 1.00 1.05 H new ATOM 0 HE2 TYR A 53 -9.130 -10.000 2.722 1.00 0.77 H new ATOM 0 HH TYR A 53 -7.167 -11.830 4.136 1.00 1.10 H new ATOM 777 N GLN A 54 -6.960 -11.523 -1.571 1.00 0.61 N ATOM 778 CA GLN A 54 -5.982 -10.491 -1.264 1.00 0.70 C ATOM 779 C GLN A 54 -5.116 -10.175 -2.477 1.00 0.66 C ATOM 780 O GLN A 54 -4.892 -11.033 -3.333 1.00 0.81 O ATOM 781 CB GLN A 54 -5.104 -10.950 -0.105 1.00 0.85 C ATOM 782 CG GLN A 54 -5.044 -9.961 1.045 1.00 0.89 C ATOM 783 CD GLN A 54 -4.905 -10.648 2.388 1.00 1.62 C ATOM 784 OE1 GLN A 54 -5.473 -11.844 2.502 1.00 2.37 O flip ATOM 785 NE2 GLN A 54 -4.297 -10.109 3.314 1.00 1.90 N flip ATOM 0 H GLN A 54 -6.592 -12.474 -1.551 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.516 -9.583 -0.985 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.478 -11.904 0.267 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -4.094 -11.126 -0.474 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -4.202 -9.285 0.896 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -5.947 -9.350 1.044 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -3.876 -9.189 3.181 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -4.214 -10.582 4.214 1.00 1.90 H new ATOM 794 N ASP A 55 -4.637 -8.937 -2.547 1.00 0.50 N ATOM 795 CA ASP A 55 -3.791 -8.504 -3.653 1.00 0.46 C ATOM 796 C ASP A 55 -2.589 -7.729 -3.132 1.00 0.40 C ATOM 797 O ASP A 55 -2.635 -7.156 -2.042 1.00 0.38 O ATOM 798 CB ASP A 55 -4.587 -7.650 -4.635 1.00 0.49 C ATOM 799 CG ASP A 55 -4.776 -8.331 -5.976 1.00 0.70 C ATOM 800 OD1 ASP A 55 -5.760 -9.085 -6.126 1.00 0.90 O ATOM 801 OD2 ASP A 55 -3.940 -8.111 -6.876 1.00 0.84 O ATOM 0 H ASP A 55 -4.821 -8.215 -1.850 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.433 -9.390 -4.177 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.563 -7.423 -4.206 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.075 -6.699 -4.783 1.00 0.49 H new ATOM 806 N ILE A 56 -1.514 -7.710 -3.911 1.00 0.38 N ATOM 807 CA ILE A 56 -0.300 -7.022 -3.507 1.00 0.34 C ATOM 808 C ILE A 56 0.476 -6.499 -4.719 1.00 0.33 C ATOM 809 O ILE A 56 0.332 -7.010 -5.831 1.00 0.36 O ATOM 810 CB ILE A 56 0.587 -7.989 -2.693 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.028 -7.379 -1.367 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.780 -8.460 -3.506 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.675 -6.036 -1.504 1.00 0.55 C ATOM 0 H ILE A 56 -1.461 -8.163 -4.823 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.578 -6.165 -2.894 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.023 -8.861 -2.458 1.00 0.37 H new ATOM 0 HG12 ILE A 56 0.161 -7.289 -0.713 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.726 -8.060 -0.879 1.00 0.62 H new ATOM 0 HG21 ILE A 56 2.385 -9.139 -2.905 1.00 0.49 H new ATOM 0 HG22 ILE A 56 1.430 -8.979 -4.398 1.00 0.49 H new ATOM 0 HG23 ILE A 56 2.383 -7.600 -3.799 1.00 0.49 H new ATOM 0 HD11 ILE A 56 1.961 -5.668 -0.519 1.00 0.55 H new ATOM 0 HD12 ILE A 56 2.563 -6.122 -2.131 1.00 0.55 H new ATOM 0 HD13 ILE A 56 0.973 -5.339 -1.962 1.00 0.55 H new ATOM 825 N LYS A 57 1.293 -5.477 -4.490 1.00 0.34 N ATOM 826 CA LYS A 57 2.115 -4.890 -5.542 1.00 0.36 C ATOM 827 C LYS A 57 3.504 -4.567 -5.005 1.00 0.33 C ATOM 828 O LYS A 57 3.681 -4.377 -3.802 1.00 0.53 O ATOM 829 CB LYS A 57 1.462 -3.625 -6.100 1.00 0.40 C ATOM 830 CG LYS A 57 0.263 -3.906 -6.989 1.00 1.32 C ATOM 831 CD LYS A 57 0.686 -4.479 -8.331 1.00 1.62 C ATOM 832 CE LYS A 57 -0.491 -4.589 -9.287 1.00 2.06 C ATOM 833 NZ LYS A 57 -1.069 -3.254 -9.610 1.00 2.48 N ATOM 0 H LYS A 57 1.404 -5.035 -3.578 1.00 0.34 H new ATOM 0 HA LYS A 57 2.205 -5.616 -6.350 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.149 -2.991 -5.271 1.00 0.40 H new ATOM 0 HB3 LYS A 57 2.203 -3.063 -6.669 1.00 0.40 H new ATOM 0 HG2 LYS A 57 -0.406 -4.606 -6.488 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.298 -2.985 -7.146 1.00 1.32 H new ATOM 0 HD2 LYS A 57 1.456 -3.846 -8.772 1.00 1.62 H new ATOM 0 HD3 LYS A 57 1.129 -5.464 -8.184 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -0.168 -5.077 -10.206 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -1.261 -5.221 -8.844 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -1.647 -3.325 -10.471 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -1.663 -2.933 -8.819 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -0.300 -2.571 -9.765 1.00 2.48 H new ATOM 847 N CYS A 58 4.486 -4.510 -5.896 1.00 0.23 N ATOM 848 CA CYS A 58 5.856 -4.214 -5.495 1.00 0.21 C ATOM 849 C CYS A 58 6.447 -3.078 -6.320 1.00 0.17 C ATOM 850 O CYS A 58 6.200 -2.966 -7.521 1.00 0.29 O ATOM 851 CB CYS A 58 6.729 -5.461 -5.626 1.00 0.31 C ATOM 852 SG CYS A 58 5.860 -6.916 -6.295 1.00 1.04 S ATOM 0 H CYS A 58 4.361 -4.664 -6.896 1.00 0.23 H new ATOM 0 HA CYS A 58 5.833 -3.898 -4.452 1.00 0.21 H new ATOM 0 HB2 CYS A 58 7.577 -5.231 -6.271 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.133 -5.712 -4.645 1.00 0.31 H new ATOM 857 N CYS A 59 7.233 -2.243 -5.653 1.00 0.20 N ATOM 858 CA CYS A 59 7.882 -1.105 -6.294 1.00 0.22 C ATOM 859 C CYS A 59 9.157 -0.740 -5.550 1.00 0.18 C ATOM 860 O CYS A 59 9.375 -1.181 -4.424 1.00 0.30 O ATOM 861 CB CYS A 59 6.951 0.108 -6.322 1.00 0.38 C ATOM 862 SG CYS A 59 5.475 -0.094 -7.371 1.00 0.68 S ATOM 0 H CYS A 59 7.438 -2.334 -4.658 1.00 0.20 H new ATOM 0 HA CYS A 59 8.124 -1.389 -7.318 1.00 0.22 H new ATOM 0 HB2 CYS A 59 6.630 0.327 -5.304 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.514 0.974 -6.672 1.00 0.38 H new ATOM 867 N SER A 60 9.993 0.075 -6.179 1.00 0.20 N ATOM 868 CA SER A 60 11.243 0.500 -5.569 1.00 0.21 C ATOM 869 C SER A 60 11.294 2.021 -5.453 1.00 0.16 C ATOM 870 O SER A 60 12.368 2.623 -5.485 1.00 0.22 O ATOM 871 CB SER A 60 12.429 -0.015 -6.383 1.00 0.31 C ATOM 872 OG SER A 60 12.326 0.375 -7.740 1.00 1.22 O ATOM 0 H SER A 60 9.827 0.454 -7.111 1.00 0.20 H new ATOM 0 HA SER A 60 11.300 0.079 -4.565 1.00 0.21 H new ATOM 0 HB2 SER A 60 13.358 0.369 -5.961 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.475 -1.102 -6.317 1.00 0.31 H new ATOM 0 HG SER A 60 13.098 0.034 -8.238 1.00 1.22 H new ATOM 878 N THR A 61 10.121 2.633 -5.306 1.00 0.17 N ATOM 879 CA THR A 61 10.019 4.084 -5.180 1.00 0.18 C ATOM 880 C THR A 61 8.621 4.502 -4.731 1.00 0.15 C ATOM 881 O THR A 61 7.627 3.886 -5.113 1.00 0.15 O ATOM 882 CB THR A 61 10.355 4.789 -6.508 1.00 0.24 C ATOM 883 OG1 THR A 61 10.155 6.201 -6.377 1.00 1.25 O ATOM 884 CG2 THR A 61 9.492 4.253 -7.641 1.00 1.07 C ATOM 0 H THR A 61 9.226 2.145 -5.271 1.00 0.17 H new ATOM 0 HA THR A 61 10.744 4.387 -4.425 1.00 0.18 H new ATOM 0 HB THR A 61 11.400 4.590 -6.744 1.00 0.24 H new ATOM 0 HG1 THR A 61 10.372 6.642 -7.225 1.00 1.25 H new ATOM 0 HG21 THR A 61 9.748 4.766 -8.568 1.00 1.07 H new ATOM 0 HG22 THR A 61 9.668 3.184 -7.758 1.00 1.07 H new ATOM 0 HG23 THR A 61 8.441 4.424 -7.410 1.00 1.07 H new ATOM 892 N ASP A 62 8.557 5.543 -3.903 1.00 0.17 N ATOM 893 CA ASP A 62 7.289 6.054 -3.397 1.00 0.18 C ATOM 894 C ASP A 62 6.331 6.397 -4.534 1.00 0.17 C ATOM 895 O ASP A 62 5.132 6.137 -4.444 1.00 0.18 O ATOM 896 CB ASP A 62 7.527 7.290 -2.527 1.00 0.23 C ATOM 897 CG ASP A 62 8.216 8.407 -3.285 1.00 0.25 C ATOM 898 OD1 ASP A 62 9.465 8.427 -3.306 1.00 0.29 O ATOM 899 OD2 ASP A 62 7.507 9.260 -3.858 1.00 0.28 O ATOM 0 H ASP A 62 9.376 6.051 -3.568 1.00 0.17 H new ATOM 0 HA ASP A 62 6.832 5.269 -2.794 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.572 7.650 -2.143 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.133 7.012 -1.664 1.00 0.23 H new ATOM 904 N ASP A 63 6.865 6.982 -5.602 1.00 0.22 N ATOM 905 CA ASP A 63 6.051 7.359 -6.752 1.00 0.27 C ATOM 906 C ASP A 63 5.344 6.141 -7.338 1.00 0.25 C ATOM 907 O ASP A 63 4.414 6.270 -8.134 1.00 0.32 O ATOM 908 CB ASP A 63 6.918 8.024 -7.823 1.00 0.36 C ATOM 909 CG ASP A 63 6.093 8.647 -8.932 1.00 1.08 C ATOM 910 OD1 ASP A 63 5.719 7.919 -9.875 1.00 1.76 O ATOM 911 OD2 ASP A 63 5.820 9.864 -8.857 1.00 1.39 O ATOM 0 H ASP A 63 7.856 7.205 -5.695 1.00 0.22 H new ATOM 0 HA ASP A 63 5.296 8.069 -6.415 1.00 0.27 H new ATOM 0 HB2 ASP A 63 7.537 8.792 -7.360 1.00 0.36 H new ATOM 0 HB3 ASP A 63 7.595 7.284 -8.250 1.00 0.36 H new ATOM 916 N CYS A 64 5.794 4.957 -6.935 1.00 0.25 N ATOM 917 CA CYS A 64 5.213 3.710 -7.413 1.00 0.28 C ATOM 918 C CYS A 64 4.447 3.002 -6.299 1.00 0.25 C ATOM 919 O CYS A 64 3.722 2.041 -6.549 1.00 0.31 O ATOM 920 CB CYS A 64 6.311 2.795 -7.963 1.00 0.32 C ATOM 921 SG CYS A 64 5.697 1.310 -8.831 1.00 0.41 S ATOM 0 H CYS A 64 6.563 4.836 -6.276 1.00 0.25 H new ATOM 0 HA CYS A 64 4.511 3.945 -8.213 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.935 3.369 -8.648 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.950 2.480 -7.138 1.00 0.32 H new ATOM 926 N ASN A 65 4.598 3.491 -5.066 1.00 0.24 N ATOM 927 CA ASN A 65 3.910 2.891 -3.921 1.00 0.24 C ATOM 928 C ASN A 65 3.053 3.910 -3.160 1.00 0.25 C ATOM 929 O ASN A 65 3.241 4.101 -1.954 1.00 0.35 O ATOM 930 CB ASN A 65 4.922 2.262 -2.962 1.00 0.25 C ATOM 931 CG ASN A 65 4.303 1.175 -2.104 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.331 -0.001 -2.467 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.736 1.556 -0.961 1.00 0.46 N ATOM 0 H ASN A 65 5.185 4.293 -4.836 1.00 0.24 H new ATOM 0 HA ASN A 65 3.246 2.122 -4.317 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.750 1.843 -3.534 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.339 3.036 -2.318 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.304 0.863 -0.350 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.734 2.541 -0.696 1.00 0.46 H new ATOM 940 N PRO A 66 2.125 4.608 -3.856 1.00 0.25 N ATOM 941 CA PRO A 66 1.225 5.573 -3.244 1.00 0.29 C ATOM 942 C PRO A 66 -0.178 5.000 -3.061 1.00 0.31 C ATOM 943 O PRO A 66 -0.383 3.792 -3.186 1.00 0.64 O ATOM 944 CB PRO A 66 1.203 6.650 -4.315 1.00 0.34 C ATOM 945 CG PRO A 66 1.153 5.867 -5.585 1.00 0.46 C ATOM 946 CD PRO A 66 1.910 4.581 -5.316 1.00 0.30 C ATOM 0 HA PRO A 66 1.536 5.898 -2.251 1.00 0.29 H new ATOM 0 HB2 PRO A 66 0.337 7.304 -4.211 1.00 0.34 H new ATOM 0 HB3 PRO A 66 2.089 7.284 -4.267 1.00 0.34 H new ATOM 0 HG2 PRO A 66 0.123 5.660 -5.875 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.609 6.423 -6.404 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.336 3.706 -5.621 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.854 4.549 -5.860 1.00 0.30 H new ATOM 954 N HIS A 67 -1.139 5.870 -2.765 1.00 0.26 N ATOM 955 CA HIS A 67 -2.523 5.448 -2.611 1.00 0.30 C ATOM 956 C HIS A 67 -3.251 5.611 -3.949 1.00 0.39 C ATOM 957 O HIS A 67 -2.975 6.555 -4.691 1.00 0.56 O ATOM 958 CB HIS A 67 -3.220 6.270 -1.523 1.00 0.39 C ATOM 959 CG HIS A 67 -4.317 5.525 -0.828 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.649 5.676 -1.142 1.00 0.59 N ATOM 961 CD2 HIS A 67 -4.267 4.595 0.155 1.00 0.46 C ATOM 962 CE1 HIS A 67 -6.374 4.873 -0.382 1.00 0.64 C ATOM 963 NE2 HIS A 67 -5.559 4.207 0.413 1.00 0.56 N ATOM 0 H HIS A 67 -0.983 6.869 -2.628 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.546 4.401 -2.309 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.481 6.585 -0.786 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.631 7.175 -1.969 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -3.377 4.227 0.645 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -7.450 4.779 -0.408 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -5.842 3.516 1.107 1.00 0.56 H new ATOM 972 N PRO A 68 -4.187 4.702 -4.284 1.00 0.43 N ATOM 973 CA PRO A 68 -4.930 4.750 -5.555 1.00 0.57 C ATOM 974 C PRO A 68 -5.666 6.067 -5.798 1.00 0.75 C ATOM 975 O PRO A 68 -5.432 6.732 -6.808 1.00 0.94 O ATOM 976 CB PRO A 68 -5.926 3.597 -5.424 1.00 0.71 C ATOM 977 CG PRO A 68 -6.026 3.407 -3.970 1.00 0.86 C ATOM 978 CD PRO A 68 -4.627 3.559 -3.476 1.00 0.53 C ATOM 0 HA PRO A 68 -4.253 4.669 -6.405 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -6.891 3.846 -5.865 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.569 2.697 -5.925 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -6.689 4.145 -3.518 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -6.429 2.424 -3.725 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -4.584 3.765 -2.407 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -4.025 2.668 -3.653 1.00 0.53 H new