USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 475 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 51 ASN : amide:sc= -0.473! C(o=-0.47!,f=-4.6!) USER MOD Set 1.2: A 54 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 22 THR OG1 : rot 170:sc= 0.212 USER MOD Set 2.2: A 60 LYS NZ :NH3+ -147:sc= 1.16 (180deg=0.662) USER MOD Set 3.1: A 18 SER OG : rot 68:sc= -0.147 USER MOD Set 3.2: A 49 THR OG1 : rot -68:sc= 0.265 USER MOD Set 3.3: A 74 THR OG1 : rot 110:sc= 2.21 USER MOD Single : A 15 ASN : amide:sc= -1.4 K(o=-1.4,f=-6.8!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc=-0.00985 K(o=-0.0099,f=-5.8!) USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= -0.0094 (180deg=-0.133) USER MOD Single : A 30 SER OG : rot -30:sc= 0.139 USER MOD Single : A 31 SER OG : rot 180:sc= 0.211 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -166:sc= -0.0226 (180deg=-0.197) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HE2:sc= -0.97 K(o=-0.97,f=-1.8) USER MOD Single : A 48 TYR OH : rot 15:sc= -0.525 USER MOD Single : A 50 TYR OH : rot 17:sc= 1.19 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 170:sc=-0.00376 (180deg=-0.121) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0339) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl 176:sc= -0.138 (180deg=-0.202) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 15 11.203 -1.560 3.445 1.00 0.68 N ATOM 67 CA ASN A 15 11.640 -1.373 2.056 1.00 0.59 C ATOM 68 C ASN A 15 11.233 -2.561 1.187 1.00 0.47 C ATOM 69 O ASN A 15 12.053 -3.170 0.496 1.00 0.46 O ATOM 70 CB ASN A 15 13.159 -1.142 1.991 1.00 0.71 C ATOM 71 CG ASN A 15 13.969 -2.126 2.825 1.00 1.48 C ATOM 72 OD1 ASN A 15 13.575 -3.273 3.036 1.00 2.06 O ATOM 73 ND2 ASN A 15 15.114 -1.678 3.317 1.00 2.23 N ATOM 0 HA ASN A 15 11.143 -0.486 1.663 1.00 0.59 H new ATOM 0 HB2 ASN A 15 13.483 -1.209 0.952 1.00 0.71 H new ATOM 0 HB3 ASN A 15 13.377 -0.129 2.329 1.00 0.71 H new ATOM 0 HD21 ASN A 15 15.697 -2.289 3.889 1.00 2.23 H new ATOM 0 HD22 ASN A 15 15.413 -0.722 3.124 1.00 2.23 H new ATOM 80 N ILE A 16 9.947 -2.866 1.225 1.00 0.46 N ATOM 81 CA ILE A 16 9.368 -3.974 0.490 1.00 0.46 C ATOM 82 C ILE A 16 8.086 -3.502 -0.177 1.00 0.47 C ATOM 83 O ILE A 16 7.130 -3.120 0.498 1.00 0.57 O ATOM 84 CB ILE A 16 9.046 -5.200 1.397 1.00 0.56 C ATOM 85 CG1 ILE A 16 10.319 -5.923 1.852 1.00 0.72 C ATOM 86 CG2 ILE A 16 8.129 -6.180 0.678 1.00 0.58 C ATOM 87 CD1 ILE A 16 11.030 -5.262 3.010 1.00 0.77 C ATOM 0 H ILE A 16 9.267 -2.342 1.776 1.00 0.46 H new ATOM 0 HA ILE A 16 10.104 -4.300 -0.245 1.00 0.46 H new ATOM 0 HB ILE A 16 8.538 -4.816 2.282 1.00 0.56 H new ATOM 0 HG12 ILE A 16 10.062 -6.944 2.134 1.00 0.72 H new ATOM 0 HG13 ILE A 16 11.006 -5.989 1.009 1.00 0.72 H new ATOM 0 HG21 ILE A 16 7.918 -7.027 1.331 1.00 0.58 H new ATOM 0 HG22 ILE A 16 7.195 -5.681 0.418 1.00 0.58 H new ATOM 0 HG23 ILE A 16 8.616 -6.534 -0.231 1.00 0.58 H new ATOM 0 HD11 ILE A 16 11.919 -5.838 3.268 1.00 0.77 H new ATOM 0 HD12 ILE A 16 11.322 -4.250 2.728 1.00 0.77 H new ATOM 0 HD13 ILE A 16 10.363 -5.220 3.871 1.00 0.77 H new ATOM 99 N GLY A 17 8.076 -3.506 -1.496 1.00 0.41 N ATOM 100 CA GLY A 17 6.898 -3.097 -2.225 1.00 0.44 C ATOM 101 C GLY A 17 6.033 -4.281 -2.591 1.00 0.37 C ATOM 102 O GLY A 17 6.392 -5.425 -2.309 1.00 0.35 O ATOM 0 H GLY A 17 8.865 -3.786 -2.078 1.00 0.41 H new ATOM 0 HA2 GLY A 17 6.321 -2.396 -1.622 1.00 0.44 H new ATOM 0 HA3 GLY A 17 7.195 -2.568 -3.131 1.00 0.44 H new ATOM 106 N SER A 18 4.899 -4.020 -3.220 1.00 0.39 N ATOM 107 CA SER A 18 4.036 -5.089 -3.681 1.00 0.32 C ATOM 108 C SER A 18 3.574 -4.852 -5.114 1.00 0.37 C ATOM 109 O SER A 18 3.060 -3.786 -5.444 1.00 0.45 O ATOM 110 CB SER A 18 2.829 -5.249 -2.758 1.00 0.32 C ATOM 111 OG SER A 18 3.222 -5.627 -1.454 1.00 1.00 O ATOM 0 H SER A 18 4.558 -3.080 -3.421 1.00 0.39 H new ATOM 0 HA SER A 18 4.618 -6.011 -3.660 1.00 0.32 H new ATOM 0 HB2 SER A 18 2.275 -4.311 -2.715 1.00 0.32 H new ATOM 0 HB3 SER A 18 2.153 -6.000 -3.168 1.00 0.32 H new ATOM 0 HG SER A 18 3.702 -4.886 -1.029 1.00 1.00 H new ATOM 117 N LYS A 19 3.760 -5.861 -5.962 1.00 0.39 N ATOM 118 CA LYS A 19 3.306 -5.793 -7.348 1.00 0.49 C ATOM 119 C LYS A 19 1.846 -6.209 -7.469 1.00 0.38 C ATOM 120 O LYS A 19 1.345 -6.450 -8.565 1.00 0.41 O ATOM 121 CB LYS A 19 4.171 -6.665 -8.253 1.00 0.69 C ATOM 122 CG LYS A 19 5.499 -6.044 -8.641 1.00 0.96 C ATOM 123 CD LYS A 19 5.313 -4.710 -9.341 1.00 1.10 C ATOM 124 CE LYS A 19 4.629 -4.861 -10.692 1.00 1.75 C ATOM 125 NZ LYS A 19 4.326 -3.544 -11.312 1.00 2.49 N ATOM 0 H LYS A 19 4.222 -6.736 -5.713 1.00 0.39 H new ATOM 0 HA LYS A 19 3.400 -4.756 -7.670 1.00 0.49 H new ATOM 0 HB2 LYS A 19 4.361 -7.613 -7.750 1.00 0.69 H new ATOM 0 HB3 LYS A 19 3.611 -6.892 -9.160 1.00 0.69 H new ATOM 0 HG2 LYS A 19 6.110 -5.905 -7.749 1.00 0.96 H new ATOM 0 HG3 LYS A 19 6.042 -6.726 -9.296 1.00 0.96 H new ATOM 0 HD2 LYS A 19 4.721 -4.049 -8.708 1.00 1.10 H new ATOM 0 HD3 LYS A 19 6.284 -4.235 -9.478 1.00 1.10 H new ATOM 0 HE2 LYS A 19 5.269 -5.438 -11.360 1.00 1.75 H new ATOM 0 HE3 LYS A 19 3.705 -5.426 -10.570 1.00 1.75 H new ATOM 0 HZ1 LYS A 19 3.861 -3.691 -12.230 1.00 2.49 H new ATOM 0 HZ2 LYS A 19 3.695 -3.003 -10.687 1.00 2.49 H new ATOM 0 HZ3 LYS A 19 5.210 -3.015 -11.453 1.00 2.49 H new ATOM 139 N ALA A 20 1.175 -6.304 -6.328 1.00 0.31 N ATOM 140 CA ALA A 20 -0.246 -6.608 -6.302 1.00 0.26 C ATOM 141 C ALA A 20 -1.035 -5.470 -6.922 1.00 0.21 C ATOM 142 O ALA A 20 -0.609 -4.313 -6.884 1.00 0.27 O ATOM 143 CB ALA A 20 -0.711 -6.853 -4.878 1.00 0.23 C ATOM 0 H ALA A 20 1.595 -6.174 -5.408 1.00 0.31 H new ATOM 0 HA ALA A 20 -0.418 -7.514 -6.883 1.00 0.26 H new ATOM 0 HB1 ALA A 20 -1.777 -7.079 -4.877 1.00 0.23 H new ATOM 0 HB2 ALA A 20 -0.161 -7.694 -4.455 1.00 0.23 H new ATOM 0 HB3 ALA A 20 -0.529 -5.962 -4.277 1.00 0.23 H new ATOM 149 N GLN A 21 -2.181 -5.802 -7.480 1.00 0.24 N ATOM 150 CA GLN A 21 -3.006 -4.848 -8.171 1.00 0.25 C ATOM 151 C GLN A 21 -3.635 -3.854 -7.199 1.00 0.21 C ATOM 152 O GLN A 21 -4.325 -4.239 -6.249 1.00 0.23 O ATOM 153 CB GLN A 21 -4.069 -5.612 -8.953 1.00 0.33 C ATOM 154 CG GLN A 21 -5.254 -4.773 -9.360 1.00 1.08 C ATOM 155 CD GLN A 21 -6.292 -5.569 -10.126 1.00 1.45 C ATOM 156 OE1 GLN A 21 -7.486 -5.277 -10.064 1.00 1.96 O ATOM 157 NE2 GLN A 21 -5.845 -6.584 -10.851 1.00 1.95 N ATOM 0 H GLN A 21 -2.563 -6.748 -7.464 1.00 0.24 H new ATOM 0 HA GLN A 21 -2.396 -4.264 -8.860 1.00 0.25 H new ATOM 0 HB2 GLN A 21 -3.613 -6.036 -9.848 1.00 0.33 H new ATOM 0 HB3 GLN A 21 -4.420 -6.448 -8.348 1.00 0.33 H new ATOM 0 HG2 GLN A 21 -5.714 -4.343 -8.470 1.00 1.08 H new ATOM 0 HG3 GLN A 21 -4.912 -3.941 -9.975 1.00 1.08 H new ATOM 0 HE21 GLN A 21 -4.847 -6.793 -10.875 1.00 1.95 H new ATOM 0 HE22 GLN A 21 -6.499 -7.157 -11.385 1.00 1.95 H new ATOM 166 N THR A 22 -3.354 -2.578 -7.430 1.00 0.22 N ATOM 167 CA THR A 22 -3.957 -1.501 -6.666 1.00 0.22 C ATOM 168 C THR A 22 -5.456 -1.480 -6.938 1.00 0.24 C ATOM 169 O THR A 22 -5.889 -1.595 -8.086 1.00 0.29 O ATOM 170 CB THR A 22 -3.329 -0.151 -7.057 1.00 0.26 C ATOM 171 OG1 THR A 22 -1.980 -0.373 -7.501 1.00 0.57 O ATOM 172 CG2 THR A 22 -3.300 0.822 -5.889 1.00 0.28 C ATOM 0 H THR A 22 -2.704 -2.264 -8.150 1.00 0.22 H new ATOM 0 HA THR A 22 -3.779 -1.666 -5.603 1.00 0.22 H new ATOM 0 HB THR A 22 -3.939 0.284 -7.849 1.00 0.26 H new ATOM 0 HG1 THR A 22 -1.628 0.449 -7.901 1.00 0.57 H new ATOM 0 HG21 THR A 22 -2.849 1.761 -6.209 1.00 0.28 H new ATOM 0 HG22 THR A 22 -4.317 1.007 -5.544 1.00 0.28 H new ATOM 0 HG23 THR A 22 -2.713 0.396 -5.075 1.00 0.28 H new ATOM 180 N ILE A 23 -6.238 -1.339 -5.883 1.00 0.23 N ATOM 181 CA ILE A 23 -7.685 -1.492 -5.964 1.00 0.28 C ATOM 182 C ILE A 23 -8.334 -0.312 -6.674 1.00 0.36 C ATOM 183 O ILE A 23 -9.520 -0.348 -7.005 1.00 0.43 O ATOM 184 CB ILE A 23 -8.292 -1.635 -4.564 1.00 0.28 C ATOM 185 CG1 ILE A 23 -7.351 -2.459 -3.706 1.00 0.22 C ATOM 186 CG2 ILE A 23 -9.660 -2.295 -4.621 1.00 0.34 C ATOM 187 CD1 ILE A 23 -7.943 -2.899 -2.397 1.00 0.26 C ATOM 0 H ILE A 23 -5.893 -1.116 -4.949 1.00 0.23 H new ATOM 0 HA ILE A 23 -7.881 -2.396 -6.541 1.00 0.28 H new ATOM 0 HB ILE A 23 -8.423 -0.643 -4.132 1.00 0.28 H new ATOM 0 HG12 ILE A 23 -7.042 -3.341 -4.268 1.00 0.22 H new ATOM 0 HG13 ILE A 23 -6.452 -1.876 -3.508 1.00 0.22 H new ATOM 0 HG21 ILE A 23 -10.064 -2.382 -3.612 1.00 0.34 H new ATOM 0 HG22 ILE A 23 -10.331 -1.689 -5.230 1.00 0.34 H new ATOM 0 HG23 ILE A 23 -9.567 -3.288 -5.062 1.00 0.34 H new ATOM 0 HD11 ILE A 23 -7.208 -3.483 -1.843 1.00 0.26 H new ATOM 0 HD12 ILE A 23 -8.226 -2.023 -1.813 1.00 0.26 H new ATOM 0 HD13 ILE A 23 -8.825 -3.511 -2.584 1.00 0.26 H new ATOM 199 N GLY A 24 -7.552 0.721 -6.927 1.00 0.38 N ATOM 200 CA GLY A 24 -8.104 1.903 -7.549 1.00 0.45 C ATOM 201 C GLY A 24 -7.045 2.892 -7.973 1.00 0.31 C ATOM 202 O GLY A 24 -5.881 2.528 -8.171 1.00 0.34 O ATOM 0 H GLY A 24 -6.555 0.764 -6.716 1.00 0.38 H new ATOM 0 HA2 GLY A 24 -8.690 1.609 -8.420 1.00 0.45 H new ATOM 0 HA3 GLY A 24 -8.789 2.388 -6.853 1.00 0.45 H new ATOM 206 N GLU A 25 -7.458 4.144 -8.110 1.00 0.26 N ATOM 207 CA GLU A 25 -6.565 5.219 -8.518 1.00 0.29 C ATOM 208 C GLU A 25 -5.504 5.461 -7.458 1.00 0.25 C ATOM 209 O GLU A 25 -5.812 5.548 -6.266 1.00 0.32 O ATOM 210 CB GLU A 25 -7.360 6.503 -8.747 1.00 0.46 C ATOM 211 CG GLU A 25 -8.435 6.367 -9.808 1.00 1.30 C ATOM 212 CD GLU A 25 -9.305 7.600 -9.909 1.00 1.45 C ATOM 213 OE1 GLU A 25 -8.880 8.578 -10.554 1.00 1.33 O ATOM 214 OE2 GLU A 25 -10.421 7.596 -9.341 1.00 2.04 O ATOM 0 H GLU A 25 -8.419 4.443 -7.942 1.00 0.26 H new ATOM 0 HA GLU A 25 -6.076 4.926 -9.447 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -7.823 6.806 -7.808 1.00 0.46 H new ATOM 0 HB3 GLU A 25 -6.674 7.299 -9.036 1.00 0.46 H new ATOM 0 HG2 GLU A 25 -7.967 6.176 -10.774 1.00 1.30 H new ATOM 0 HG3 GLU A 25 -9.059 5.503 -9.580 1.00 1.30 H new ATOM 221 N VAL A 26 -4.258 5.569 -7.886 1.00 0.23 N ATOM 222 CA VAL A 26 -3.171 5.813 -6.959 1.00 0.20 C ATOM 223 C VAL A 26 -3.129 7.283 -6.580 1.00 0.22 C ATOM 224 O VAL A 26 -2.622 8.125 -7.326 1.00 0.24 O ATOM 225 CB VAL A 26 -1.810 5.393 -7.543 1.00 0.21 C ATOM 226 CG1 VAL A 26 -0.714 5.539 -6.498 1.00 0.19 C ATOM 227 CG2 VAL A 26 -1.879 3.965 -8.057 1.00 0.26 C ATOM 0 H VAL A 26 -3.977 5.492 -8.863 1.00 0.23 H new ATOM 0 HA VAL A 26 -3.357 5.206 -6.073 1.00 0.20 H new ATOM 0 HB VAL A 26 -1.570 6.049 -8.379 1.00 0.21 H new ATOM 0 HG11 VAL A 26 0.241 5.238 -6.928 1.00 0.19 H new ATOM 0 HG12 VAL A 26 -0.655 6.578 -6.175 1.00 0.19 H new ATOM 0 HG13 VAL A 26 -0.942 4.905 -5.641 1.00 0.19 H new ATOM 0 HG21 VAL A 26 -0.911 3.679 -8.468 1.00 0.26 H new ATOM 0 HG22 VAL A 26 -2.137 3.295 -7.237 1.00 0.26 H new ATOM 0 HG23 VAL A 26 -2.638 3.895 -8.836 1.00 0.26 H new ATOM 237 N LYS A 27 -3.684 7.583 -5.423 1.00 0.28 N ATOM 238 CA LYS A 27 -3.676 8.933 -4.899 1.00 0.33 C ATOM 239 C LYS A 27 -2.636 9.034 -3.801 1.00 0.26 C ATOM 240 O LYS A 27 -2.555 8.161 -2.935 1.00 0.31 O ATOM 241 CB LYS A 27 -5.057 9.304 -4.351 1.00 0.48 C ATOM 242 CG LYS A 27 -6.156 9.295 -5.403 1.00 1.03 C ATOM 243 CD LYS A 27 -7.519 9.615 -4.802 1.00 1.43 C ATOM 244 CE LYS A 27 -7.572 11.024 -4.222 1.00 2.04 C ATOM 245 NZ LYS A 27 -7.371 12.069 -5.260 1.00 2.50 N ATOM 0 H LYS A 27 -4.150 6.902 -4.823 1.00 0.28 H new ATOM 0 HA LYS A 27 -3.429 9.628 -5.702 1.00 0.33 H new ATOM 0 HB2 LYS A 27 -5.322 8.607 -3.556 1.00 0.48 H new ATOM 0 HB3 LYS A 27 -5.005 10.296 -3.901 1.00 0.48 H new ATOM 0 HG2 LYS A 27 -5.921 10.023 -6.180 1.00 1.03 H new ATOM 0 HG3 LYS A 27 -6.191 8.317 -5.883 1.00 1.03 H new ATOM 0 HD2 LYS A 27 -8.287 9.510 -5.569 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -7.749 8.892 -4.019 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -8.535 11.178 -3.736 1.00 2.04 H new ATOM 0 HE3 LYS A 27 -6.807 11.127 -3.453 1.00 2.04 H new ATOM 0 HZ1 LYS A 27 -7.598 13.002 -4.861 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 -6.380 12.059 -5.575 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 -7.994 11.878 -6.070 1.00 2.50 H new ATOM 259 N ARG A 28 -1.829 10.081 -3.849 1.00 0.26 N ATOM 260 CA ARG A 28 -0.778 10.268 -2.864 1.00 0.23 C ATOM 261 C ARG A 28 -1.374 10.460 -1.475 1.00 0.21 C ATOM 262 O ARG A 28 -2.464 11.011 -1.325 1.00 0.29 O ATOM 263 CB ARG A 28 0.103 11.462 -3.232 1.00 0.31 C ATOM 264 CG ARG A 28 -0.632 12.790 -3.237 1.00 1.25 C ATOM 265 CD ARG A 28 0.296 13.931 -3.605 1.00 1.23 C ATOM 266 NE ARG A 28 -0.395 15.218 -3.583 1.00 1.92 N ATOM 267 CZ ARG A 28 0.182 16.381 -3.871 1.00 2.19 C ATOM 268 NH1 ARG A 28 1.470 16.428 -4.190 1.00 1.66 N ATOM 269 NH2 ARG A 28 -0.532 17.499 -3.831 1.00 3.25 N ATOM 0 H ARG A 28 -1.882 10.813 -4.558 1.00 0.26 H new ATOM 0 HA ARG A 28 -0.158 9.372 -2.856 1.00 0.23 H new ATOM 0 HB2 ARG A 28 0.933 11.520 -2.527 1.00 0.31 H new ATOM 0 HB3 ARG A 28 0.534 11.293 -4.219 1.00 0.31 H new ATOM 0 HG2 ARG A 28 -1.459 12.748 -3.946 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -1.064 12.973 -2.253 1.00 1.25 H new ATOM 0 HD2 ARG A 28 1.135 13.956 -2.910 1.00 1.23 H new ATOM 0 HD3 ARG A 28 0.710 13.757 -4.598 1.00 1.23 H new ATOM 0 HE ARG A 28 -1.383 15.225 -3.331 1.00 1.92 H new ATOM 0 HH11 ARG A 28 2.021 15.570 -4.215 1.00 1.66 H new ATOM 0 HH12 ARG A 28 1.909 17.322 -4.410 1.00 1.66 H new ATOM 0 HH21 ARG A 28 -1.520 17.464 -3.580 1.00 3.25 H new ATOM 0 HH22 ARG A 28 -0.093 18.393 -4.051 1.00 3.25 H new ATOM 283 N ALA A 29 -0.663 9.981 -0.471 1.00 0.17 N ATOM 284 CA ALA A 29 -1.104 10.099 0.905 1.00 0.19 C ATOM 285 C ALA A 29 -0.044 10.826 1.718 1.00 0.24 C ATOM 286 O ALA A 29 1.155 10.658 1.488 1.00 0.33 O ATOM 287 CB ALA A 29 -1.400 8.723 1.490 1.00 0.16 C ATOM 0 H ALA A 29 0.230 9.502 -0.586 1.00 0.17 H new ATOM 0 HA ALA A 29 -2.027 10.678 0.940 1.00 0.19 H new ATOM 0 HB1 ALA A 29 -1.730 8.830 2.523 1.00 0.16 H new ATOM 0 HB2 ALA A 29 -2.185 8.241 0.907 1.00 0.16 H new ATOM 0 HB3 ALA A 29 -0.498 8.113 1.459 1.00 0.16 H new ATOM 293 N SER A 30 -0.493 11.644 2.654 1.00 0.30 N ATOM 294 CA SER A 30 0.399 12.480 3.442 1.00 0.37 C ATOM 295 C SER A 30 1.150 11.647 4.477 1.00 0.29 C ATOM 296 O SER A 30 2.114 12.116 5.085 1.00 0.42 O ATOM 297 CB SER A 30 -0.404 13.595 4.122 1.00 0.53 C ATOM 298 OG SER A 30 0.448 14.553 4.733 1.00 1.37 O ATOM 0 H SER A 30 -1.480 11.748 2.889 1.00 0.30 H new ATOM 0 HA SER A 30 1.137 12.930 2.778 1.00 0.37 H new ATOM 0 HB2 SER A 30 -1.039 14.088 3.386 1.00 0.53 H new ATOM 0 HB3 SER A 30 -1.064 13.162 4.874 1.00 0.53 H new ATOM 0 HG SER A 30 1.276 14.116 5.024 1.00 1.37 H new ATOM 304 N SER A 31 0.702 10.415 4.671 1.00 0.19 N ATOM 305 CA SER A 31 1.355 9.498 5.589 1.00 0.19 C ATOM 306 C SER A 31 1.021 8.059 5.218 1.00 0.18 C ATOM 307 O SER A 31 0.068 7.810 4.471 1.00 0.21 O ATOM 308 CB SER A 31 0.912 9.784 7.026 1.00 0.25 C ATOM 309 OG SER A 31 -0.486 9.604 7.171 1.00 0.78 O ATOM 0 H SER A 31 -0.116 10.027 4.201 1.00 0.19 H new ATOM 0 HA SER A 31 2.433 9.641 5.518 1.00 0.19 H new ATOM 0 HB2 SER A 31 1.441 9.122 7.712 1.00 0.25 H new ATOM 0 HB3 SER A 31 1.181 10.805 7.297 1.00 0.25 H new ATOM 0 HG SER A 31 -0.746 9.791 8.097 1.00 0.78 H new ATOM 315 N LEU A 32 1.798 7.115 5.729 1.00 0.17 N ATOM 316 CA LEU A 32 1.518 5.705 5.517 1.00 0.18 C ATOM 317 C LEU A 32 0.230 5.323 6.239 1.00 0.18 C ATOM 318 O LEU A 32 -0.559 4.514 5.751 1.00 0.21 O ATOM 319 CB LEU A 32 2.691 4.846 5.997 1.00 0.20 C ATOM 320 CG LEU A 32 2.441 3.339 5.969 1.00 0.26 C ATOM 321 CD1 LEU A 32 3.486 2.662 5.114 1.00 0.81 C ATOM 322 CD2 LEU A 32 2.458 2.754 7.370 1.00 0.87 C ATOM 0 H LEU A 32 2.627 7.301 6.293 1.00 0.17 H new ATOM 0 HA LEU A 32 1.387 5.523 4.450 1.00 0.18 H new ATOM 0 HB2 LEU A 32 3.561 5.066 5.378 1.00 0.20 H new ATOM 0 HB3 LEU A 32 2.943 5.139 7.016 1.00 0.20 H new ATOM 0 HG LEU A 32 1.453 3.165 5.542 1.00 0.26 H new ATOM 0 HD11 LEU A 32 3.303 1.588 5.098 1.00 0.81 H new ATOM 0 HD12 LEU A 32 3.435 3.054 4.098 1.00 0.81 H new ATOM 0 HD13 LEU A 32 4.476 2.855 5.528 1.00 0.81 H new ATOM 0 HD21 LEU A 32 2.277 1.680 7.318 1.00 0.87 H new ATOM 0 HD22 LEU A 32 3.430 2.937 7.829 1.00 0.87 H new ATOM 0 HD23 LEU A 32 1.679 3.224 7.970 1.00 0.87 H new ATOM 334 N SER A 33 0.014 5.944 7.391 1.00 0.21 N ATOM 335 CA SER A 33 -1.184 5.713 8.182 1.00 0.24 C ATOM 336 C SER A 33 -2.434 6.191 7.440 1.00 0.20 C ATOM 337 O SER A 33 -3.515 5.617 7.595 1.00 0.20 O ATOM 338 CB SER A 33 -1.055 6.425 9.525 1.00 0.31 C ATOM 339 OG SER A 33 0.134 6.031 10.192 1.00 0.99 O ATOM 0 H SER A 33 0.661 6.618 7.800 1.00 0.21 H new ATOM 0 HA SER A 33 -1.289 4.641 8.352 1.00 0.24 H new ATOM 0 HB2 SER A 33 -1.050 7.504 9.371 1.00 0.31 H new ATOM 0 HB3 SER A 33 -1.920 6.196 10.148 1.00 0.31 H new ATOM 0 HG SER A 33 0.199 6.500 11.050 1.00 0.99 H new ATOM 345 N GLU A 34 -2.284 7.242 6.636 1.00 0.20 N ATOM 346 CA GLU A 34 -3.372 7.714 5.787 1.00 0.20 C ATOM 347 C GLU A 34 -3.706 6.660 4.736 1.00 0.18 C ATOM 348 O GLU A 34 -4.874 6.361 4.485 1.00 0.20 O ATOM 349 CB GLU A 34 -2.997 9.045 5.124 1.00 0.26 C ATOM 350 CG GLU A 34 -3.974 9.495 4.048 1.00 0.36 C ATOM 351 CD GLU A 34 -3.889 10.981 3.755 1.00 1.03 C ATOM 352 OE1 GLU A 34 -3.086 11.378 2.889 1.00 1.69 O ATOM 353 OE2 GLU A 34 -4.630 11.759 4.389 1.00 1.20 O ATOM 0 H GLU A 34 -1.421 7.781 6.556 1.00 0.20 H new ATOM 0 HA GLU A 34 -4.255 7.882 6.404 1.00 0.20 H new ATOM 0 HB2 GLU A 34 -2.936 9.817 5.891 1.00 0.26 H new ATOM 0 HB3 GLU A 34 -2.004 8.953 4.684 1.00 0.26 H new ATOM 0 HG2 GLU A 34 -3.779 8.938 3.132 1.00 0.36 H new ATOM 0 HG3 GLU A 34 -4.989 9.249 4.361 1.00 0.36 H new ATOM 360 N CYS A 35 -2.670 6.076 4.153 1.00 0.17 N ATOM 361 CA CYS A 35 -2.844 5.032 3.154 1.00 0.16 C ATOM 362 C CYS A 35 -3.447 3.783 3.795 1.00 0.16 C ATOM 363 O CYS A 35 -4.192 3.041 3.156 1.00 0.20 O ATOM 364 CB CYS A 35 -1.501 4.705 2.491 1.00 0.19 C ATOM 365 SG CYS A 35 -1.645 3.629 1.035 1.00 0.20 S ATOM 0 H CYS A 35 -1.698 6.308 4.355 1.00 0.17 H new ATOM 0 HA CYS A 35 -3.530 5.390 2.386 1.00 0.16 H new ATOM 0 HB2 CYS A 35 -1.016 5.636 2.197 1.00 0.19 H new ATOM 0 HB3 CYS A 35 -0.852 4.225 3.223 1.00 0.19 H new ATOM 370 N ARG A 36 -3.136 3.566 5.071 1.00 0.18 N ATOM 371 CA ARG A 36 -3.725 2.470 5.832 1.00 0.22 C ATOM 372 C ARG A 36 -5.241 2.623 5.905 1.00 0.25 C ATOM 373 O ARG A 36 -5.983 1.666 5.693 1.00 0.28 O ATOM 374 CB ARG A 36 -3.128 2.419 7.240 1.00 0.26 C ATOM 375 CG ARG A 36 -3.807 1.416 8.160 1.00 0.35 C ATOM 376 CD ARG A 36 -3.112 1.342 9.509 1.00 0.46 C ATOM 377 NE ARG A 36 -3.843 0.502 10.452 1.00 1.31 N ATOM 378 CZ ARG A 36 -3.394 0.171 11.660 1.00 1.67 C ATOM 379 NH1 ARG A 36 -2.214 0.611 12.080 1.00 1.32 N ATOM 380 NH2 ARG A 36 -4.136 -0.592 12.451 1.00 2.77 N ATOM 0 H ARG A 36 -2.477 4.137 5.600 1.00 0.18 H new ATOM 0 HA ARG A 36 -3.497 1.534 5.322 1.00 0.22 H new ATOM 0 HB2 ARG A 36 -2.069 2.171 7.167 1.00 0.26 H new ATOM 0 HB3 ARG A 36 -3.193 3.411 7.688 1.00 0.26 H new ATOM 0 HG2 ARG A 36 -4.850 1.698 8.302 1.00 0.35 H new ATOM 0 HG3 ARG A 36 -3.804 0.431 7.693 1.00 0.35 H new ATOM 0 HD2 ARG A 36 -2.104 0.948 9.377 1.00 0.46 H new ATOM 0 HD3 ARG A 36 -3.010 2.346 9.921 1.00 0.46 H new ATOM 0 HE ARG A 36 -4.756 0.146 10.167 1.00 1.31 H new ATOM 0 HH11 ARG A 36 -1.647 1.206 11.476 1.00 1.32 H new ATOM 0 HH12 ARG A 36 -1.874 0.354 13.007 1.00 1.32 H new ATOM 0 HH21 ARG A 36 -5.047 -0.923 12.133 1.00 2.77 H new ATOM 0 HH22 ARG A 36 -3.796 -0.848 13.378 1.00 2.77 H new ATOM 394 N ALA A 37 -5.695 3.838 6.186 1.00 0.29 N ATOM 395 CA ALA A 37 -7.121 4.123 6.238 1.00 0.37 C ATOM 396 C ALA A 37 -7.736 4.011 4.849 1.00 0.37 C ATOM 397 O ALA A 37 -8.909 3.674 4.696 1.00 0.42 O ATOM 398 CB ALA A 37 -7.362 5.506 6.818 1.00 0.41 C ATOM 0 H ALA A 37 -5.096 4.640 6.381 1.00 0.29 H new ATOM 0 HA ALA A 37 -7.599 3.389 6.886 1.00 0.37 H new ATOM 0 HB1 ALA A 37 -8.433 5.705 6.851 1.00 0.41 H new ATOM 0 HB2 ALA A 37 -6.953 5.554 7.827 1.00 0.41 H new ATOM 0 HB3 ALA A 37 -6.873 6.253 6.193 1.00 0.41 H new ATOM 404 N ARG A 38 -6.927 4.287 3.839 1.00 0.33 N ATOM 405 CA ARG A 38 -7.358 4.175 2.455 1.00 0.36 C ATOM 406 C ARG A 38 -7.512 2.719 2.034 1.00 0.34 C ATOM 407 O ARG A 38 -8.250 2.404 1.098 1.00 0.42 O ATOM 408 CB ARG A 38 -6.408 4.925 1.560 1.00 0.39 C ATOM 409 CG ARG A 38 -6.666 6.408 1.664 1.00 0.73 C ATOM 410 CD ARG A 38 -5.875 7.168 0.654 1.00 1.47 C ATOM 411 NE ARG A 38 -6.021 8.610 0.836 1.00 1.91 N ATOM 412 CZ ARG A 38 -5.287 9.523 0.211 1.00 2.93 C ATOM 413 NH1 ARG A 38 -4.339 9.150 -0.638 1.00 3.77 N ATOM 414 NH2 ARG A 38 -5.505 10.812 0.434 1.00 3.34 N ATOM 0 H ARG A 38 -5.961 4.593 3.954 1.00 0.33 H new ATOM 0 HA ARG A 38 -8.344 4.629 2.358 1.00 0.36 H new ATOM 0 HB2 ARG A 38 -5.378 4.706 1.843 1.00 0.39 H new ATOM 0 HB3 ARG A 38 -6.532 4.597 0.528 1.00 0.39 H new ATOM 0 HG2 ARG A 38 -7.728 6.605 1.520 1.00 0.73 H new ATOM 0 HG3 ARG A 38 -6.410 6.754 2.665 1.00 0.73 H new ATOM 0 HD2 ARG A 38 -4.823 6.895 0.733 1.00 1.47 H new ATOM 0 HD3 ARG A 38 -6.201 6.892 -0.349 1.00 1.47 H new ATOM 0 HE ARG A 38 -6.735 8.938 1.487 1.00 1.91 H new ATOM 0 HH11 ARG A 38 -4.172 8.159 -0.813 1.00 3.77 H new ATOM 0 HH12 ARG A 38 -3.777 9.854 -1.116 1.00 3.77 H new ATOM 0 HH21 ARG A 38 -6.236 11.101 1.085 1.00 3.34 H new ATOM 0 HH22 ARG A 38 -4.942 11.515 -0.045 1.00 3.34 H new ATOM 428 N CYS A 39 -6.825 1.834 2.744 1.00 0.28 N ATOM 429 CA CYS A 39 -7.010 0.402 2.566 1.00 0.31 C ATOM 430 C CYS A 39 -8.342 -0.019 3.178 1.00 0.32 C ATOM 431 O CYS A 39 -9.062 -0.845 2.620 1.00 0.38 O ATOM 432 CB CYS A 39 -5.857 -0.371 3.214 1.00 0.36 C ATOM 433 SG CYS A 39 -6.025 -2.188 3.140 1.00 0.95 S ATOM 0 H CYS A 39 -6.133 2.085 3.450 1.00 0.28 H new ATOM 0 HA CYS A 39 -7.017 0.173 1.500 1.00 0.31 H new ATOM 0 HB2 CYS A 39 -4.925 -0.085 2.726 1.00 0.36 H new ATOM 0 HB3 CYS A 39 -5.776 -0.069 4.258 1.00 0.36 H new ATOM 438 N GLN A 40 -8.678 0.591 4.314 1.00 0.35 N ATOM 439 CA GLN A 40 -9.925 0.293 5.014 1.00 0.41 C ATOM 440 C GLN A 40 -11.130 0.726 4.181 1.00 0.39 C ATOM 441 O GLN A 40 -12.222 0.171 4.308 1.00 0.44 O ATOM 442 CB GLN A 40 -9.965 0.997 6.374 1.00 0.48 C ATOM 443 CG GLN A 40 -8.752 0.725 7.245 1.00 0.85 C ATOM 444 CD GLN A 40 -8.993 1.078 8.700 1.00 1.23 C ATOM 445 OE1 GLN A 40 -8.763 2.332 9.055 1.00 1.75 O flip ATOM 446 NE2 GLN A 40 -9.398 0.233 9.497 1.00 1.90 N flip ATOM 0 H GLN A 40 -8.101 1.297 4.770 1.00 0.35 H new ATOM 0 HA GLN A 40 -9.969 -0.785 5.170 1.00 0.41 H new ATOM 0 HB2 GLN A 40 -10.051 2.072 6.213 1.00 0.48 H new ATOM 0 HB3 GLN A 40 -10.861 0.682 6.908 1.00 0.48 H new ATOM 0 HG2 GLN A 40 -8.483 -0.329 7.170 1.00 0.85 H new ATOM 0 HG3 GLN A 40 -7.904 1.298 6.871 1.00 0.85 H new ATOM 0 HE21 GLN A 40 -9.564 -0.724 9.185 1.00 1.90 H new ATOM 0 HE22 GLN A 40 -9.568 0.489 10.469 1.00 1.90 H new ATOM 455 N ALA A 41 -10.915 1.722 3.332 1.00 0.36 N ATOM 456 CA ALA A 41 -11.964 2.239 2.461 1.00 0.37 C ATOM 457 C ALA A 41 -12.414 1.184 1.453 1.00 0.32 C ATOM 458 O ALA A 41 -13.573 1.165 1.032 1.00 0.41 O ATOM 459 CB ALA A 41 -11.478 3.488 1.742 1.00 0.45 C ATOM 0 H ALA A 41 -10.016 2.192 3.227 1.00 0.36 H new ATOM 0 HA ALA A 41 -12.823 2.498 3.079 1.00 0.37 H new ATOM 0 HB1 ALA A 41 -12.269 3.866 1.094 1.00 0.45 H new ATOM 0 HB2 ALA A 41 -11.214 4.250 2.475 1.00 0.45 H new ATOM 0 HB3 ALA A 41 -10.602 3.244 1.141 1.00 0.45 H new ATOM 465 N GLU A 42 -11.492 0.310 1.069 1.00 0.37 N ATOM 466 CA GLU A 42 -11.800 -0.765 0.142 1.00 0.43 C ATOM 467 C GLU A 42 -12.348 -1.980 0.875 1.00 0.46 C ATOM 468 O GLU A 42 -12.160 -2.134 2.082 1.00 0.66 O ATOM 469 CB GLU A 42 -10.554 -1.158 -0.640 1.00 0.51 C ATOM 470 CG GLU A 42 -10.072 -0.082 -1.588 1.00 0.37 C ATOM 471 CD GLU A 42 -11.176 0.445 -2.477 1.00 1.03 C ATOM 472 OE1 GLU A 42 -11.847 -0.366 -3.153 1.00 1.53 O ATOM 473 OE2 GLU A 42 -11.375 1.675 -2.506 1.00 1.47 O ATOM 0 H GLU A 42 -10.523 0.327 1.388 1.00 0.37 H new ATOM 0 HA GLU A 42 -12.563 -0.404 -0.548 1.00 0.43 H new ATOM 0 HB2 GLU A 42 -9.755 -1.398 0.062 1.00 0.51 H new ATOM 0 HB3 GLU A 42 -10.762 -2.065 -1.208 1.00 0.51 H new ATOM 0 HG2 GLU A 42 -9.649 0.742 -1.013 1.00 0.37 H new ATOM 0 HG3 GLU A 42 -9.270 -0.482 -2.209 1.00 0.37 H new ATOM 480 N LYS A 43 -13.021 -2.841 0.129 1.00 0.49 N ATOM 481 CA LYS A 43 -13.644 -4.028 0.695 1.00 0.54 C ATOM 482 C LYS A 43 -12.822 -5.278 0.397 1.00 0.50 C ATOM 483 O LYS A 43 -13.045 -6.332 0.988 1.00 0.67 O ATOM 484 CB LYS A 43 -15.064 -4.190 0.142 1.00 0.66 C ATOM 485 CG LYS A 43 -15.133 -4.196 -1.379 1.00 1.47 C ATOM 486 CD LYS A 43 -16.562 -4.339 -1.876 1.00 2.04 C ATOM 487 CE LYS A 43 -16.640 -4.248 -3.393 1.00 2.80 C ATOM 488 NZ LYS A 43 -16.232 -2.910 -3.899 1.00 3.38 N ATOM 0 H LYS A 43 -13.151 -2.739 -0.878 1.00 0.49 H new ATOM 0 HA LYS A 43 -13.690 -3.903 1.777 1.00 0.54 H new ATOM 0 HB2 LYS A 43 -15.487 -5.121 0.519 1.00 0.66 H new ATOM 0 HB3 LYS A 43 -15.687 -3.380 0.522 1.00 0.66 H new ATOM 0 HG2 LYS A 43 -14.704 -3.272 -1.766 1.00 1.47 H new ATOM 0 HG3 LYS A 43 -14.529 -5.016 -1.768 1.00 1.47 H new ATOM 0 HD2 LYS A 43 -16.968 -5.296 -1.547 1.00 2.04 H new ATOM 0 HD3 LYS A 43 -17.182 -3.560 -1.432 1.00 2.04 H new ATOM 0 HE2 LYS A 43 -16.000 -5.012 -3.834 1.00 2.80 H new ATOM 0 HE3 LYS A 43 -17.659 -4.461 -3.716 1.00 2.80 H new ATOM 0 HZ1 LYS A 43 -16.521 -2.812 -4.893 1.00 3.38 H new ATOM 0 HZ2 LYS A 43 -16.690 -2.169 -3.331 1.00 3.38 H new ATOM 0 HZ3 LYS A 43 -15.199 -2.812 -3.827 1.00 3.38 H new ATOM 502 N GLU A 44 -11.877 -5.160 -0.525 1.00 0.38 N ATOM 503 CA GLU A 44 -11.068 -6.303 -0.926 1.00 0.40 C ATOM 504 C GLU A 44 -9.593 -6.070 -0.602 1.00 0.35 C ATOM 505 O GLU A 44 -8.719 -6.820 -1.039 1.00 0.37 O ATOM 506 CB GLU A 44 -11.245 -6.562 -2.422 1.00 0.53 C ATOM 507 CG GLU A 44 -10.889 -7.977 -2.842 1.00 0.98 C ATOM 508 CD GLU A 44 -11.750 -9.007 -2.149 1.00 1.37 C ATOM 509 OE1 GLU A 44 -12.951 -9.108 -2.475 1.00 1.87 O ATOM 510 OE2 GLU A 44 -11.227 -9.734 -1.280 1.00 1.96 O ATOM 0 H GLU A 44 -11.652 -4.290 -1.007 1.00 0.38 H new ATOM 0 HA GLU A 44 -11.403 -7.177 -0.367 1.00 0.40 H new ATOM 0 HB2 GLU A 44 -12.280 -6.360 -2.697 1.00 0.53 H new ATOM 0 HB3 GLU A 44 -10.625 -5.860 -2.979 1.00 0.53 H new ATOM 0 HG2 GLU A 44 -11.005 -8.075 -3.921 1.00 0.98 H new ATOM 0 HG3 GLU A 44 -9.840 -8.169 -2.615 1.00 0.98 H new ATOM 517 N CYS A 45 -9.316 -5.032 0.171 1.00 0.32 N ATOM 518 CA CYS A 45 -7.943 -4.683 0.494 1.00 0.31 C ATOM 519 C CYS A 45 -7.410 -5.598 1.588 1.00 0.33 C ATOM 520 O CYS A 45 -8.032 -5.757 2.640 1.00 0.55 O ATOM 521 CB CYS A 45 -7.845 -3.220 0.934 1.00 0.38 C ATOM 522 SG CYS A 45 -6.140 -2.609 1.158 1.00 0.62 S ATOM 0 H CYS A 45 -10.020 -4.420 0.584 1.00 0.32 H new ATOM 0 HA CYS A 45 -7.336 -4.814 -0.402 1.00 0.31 H new ATOM 0 HB2 CYS A 45 -8.346 -2.597 0.193 1.00 0.38 H new ATOM 0 HB3 CYS A 45 -8.387 -3.099 1.872 1.00 0.38 H new ATOM 527 N SER A 46 -6.270 -6.214 1.325 1.00 0.25 N ATOM 528 CA SER A 46 -5.639 -7.091 2.294 1.00 0.27 C ATOM 529 C SER A 46 -4.320 -6.487 2.771 1.00 0.26 C ATOM 530 O SER A 46 -3.816 -6.817 3.847 1.00 0.35 O ATOM 531 CB SER A 46 -5.419 -8.466 1.675 1.00 0.30 C ATOM 532 OG SER A 46 -4.857 -9.380 2.602 1.00 1.28 O ATOM 0 H SER A 46 -5.762 -6.122 0.445 1.00 0.25 H new ATOM 0 HA SER A 46 -6.291 -7.202 3.160 1.00 0.27 H new ATOM 0 HB2 SER A 46 -6.369 -8.856 1.311 1.00 0.30 H new ATOM 0 HB3 SER A 46 -4.760 -8.374 0.811 1.00 0.30 H new ATOM 0 HG SER A 46 -4.732 -10.250 2.169 1.00 1.28 H new ATOM 538 N HIS A 47 -3.782 -5.576 1.971 1.00 0.21 N ATOM 539 CA HIS A 47 -2.523 -4.917 2.281 1.00 0.20 C ATOM 540 C HIS A 47 -2.403 -3.660 1.436 1.00 0.18 C ATOM 541 O HIS A 47 -3.137 -3.490 0.466 1.00 0.22 O ATOM 542 CB HIS A 47 -1.330 -5.848 1.996 1.00 0.22 C ATOM 543 CG HIS A 47 -1.100 -6.097 0.536 1.00 0.22 C ATOM 544 ND1 HIS A 47 -1.825 -7.009 -0.198 1.00 0.26 N ATOM 545 CD2 HIS A 47 -0.245 -5.512 -0.336 1.00 0.30 C ATOM 546 CE1 HIS A 47 -1.435 -6.971 -1.454 1.00 0.29 C ATOM 547 NE2 HIS A 47 -0.475 -6.071 -1.568 1.00 0.32 N ATOM 0 H HIS A 47 -4.205 -5.275 1.093 1.00 0.21 H new ATOM 0 HA HIS A 47 -2.510 -4.661 3.340 1.00 0.20 H new ATOM 0 HB2 HIS A 47 -0.429 -5.413 2.428 1.00 0.22 H new ATOM 0 HB3 HIS A 47 -1.496 -6.802 2.497 1.00 0.22 H new ATOM 0 HD1 HIS A 47 -2.552 -7.620 0.174 1.00 0.26 H new ATOM 0 HD2 HIS A 47 0.482 -4.748 -0.105 1.00 0.30 H new ATOM 0 HE1 HIS A 47 -1.833 -7.574 -2.257 1.00 0.29 H new ATOM 556 N TYR A 48 -1.472 -2.800 1.779 1.00 0.15 N ATOM 557 CA TYR A 48 -1.258 -1.588 1.012 1.00 0.14 C ATOM 558 C TYR A 48 0.223 -1.301 0.876 1.00 0.13 C ATOM 559 O TYR A 48 1.014 -1.611 1.767 1.00 0.17 O ATOM 560 CB TYR A 48 -1.973 -0.404 1.673 1.00 0.16 C ATOM 561 CG TYR A 48 -1.679 -0.272 3.151 1.00 0.20 C ATOM 562 CD1 TYR A 48 -0.549 0.406 3.582 1.00 0.28 C ATOM 563 CD2 TYR A 48 -2.532 -0.801 4.113 1.00 0.26 C ATOM 564 CE1 TYR A 48 -0.276 0.555 4.922 1.00 0.36 C ATOM 565 CE2 TYR A 48 -2.261 -0.657 5.460 1.00 0.34 C ATOM 566 CZ TYR A 48 -1.142 -0.081 5.869 1.00 0.40 C ATOM 567 OH TYR A 48 -0.859 0.191 7.194 1.00 0.47 O ATOM 0 H TYR A 48 -0.851 -2.913 2.580 1.00 0.15 H new ATOM 0 HA TYR A 48 -1.675 -1.732 0.015 1.00 0.14 H new ATOM 0 HB2 TYR A 48 -1.679 0.516 1.168 1.00 0.16 H new ATOM 0 HB3 TYR A 48 -3.048 -0.514 1.533 1.00 0.16 H new ATOM 0 HD1 TYR A 48 0.129 0.825 2.853 1.00 0.28 H new ATOM 0 HD2 TYR A 48 -3.420 -1.332 3.803 1.00 0.26 H new ATOM 0 HE1 TYR A 48 0.571 1.138 5.252 1.00 0.36 H new ATOM 0 HE2 TYR A 48 -2.971 -1.019 6.188 1.00 0.34 H new ATOM 0 HH TYR A 48 -0.257 0.963 7.248 1.00 0.47 H new ATOM 577 N THR A 49 0.590 -0.734 -0.254 1.00 0.13 N ATOM 578 CA THR A 49 1.948 -0.301 -0.483 1.00 0.13 C ATOM 579 C THR A 49 1.985 1.210 -0.583 1.00 0.12 C ATOM 580 O THR A 49 1.599 1.792 -1.587 1.00 0.18 O ATOM 581 CB THR A 49 2.541 -0.920 -1.762 1.00 0.15 C ATOM 582 OG1 THR A 49 2.618 -2.346 -1.628 1.00 0.17 O ATOM 583 CG2 THR A 49 3.922 -0.346 -2.055 1.00 0.16 C ATOM 0 H THR A 49 -0.043 -0.562 -1.035 1.00 0.13 H new ATOM 0 HA THR A 49 2.553 -0.638 0.358 1.00 0.13 H new ATOM 0 HB THR A 49 1.885 -0.674 -2.597 1.00 0.15 H new ATOM 0 HG1 THR A 49 3.294 -2.575 -0.957 1.00 0.17 H new ATOM 0 HG21 THR A 49 4.319 -0.799 -2.963 1.00 0.16 H new ATOM 0 HG22 THR A 49 3.846 0.733 -2.191 1.00 0.16 H new ATOM 0 HG23 THR A 49 4.590 -0.560 -1.221 1.00 0.16 H new ATOM 591 N TYR A 50 2.415 1.843 0.472 1.00 0.17 N ATOM 592 CA TYR A 50 2.549 3.273 0.476 1.00 0.16 C ATOM 593 C TYR A 50 3.956 3.648 0.063 1.00 0.14 C ATOM 594 O TYR A 50 4.907 3.496 0.833 1.00 0.16 O ATOM 595 CB TYR A 50 2.220 3.826 1.857 1.00 0.20 C ATOM 596 CG TYR A 50 2.523 5.295 2.020 1.00 0.19 C ATOM 597 CD1 TYR A 50 1.789 6.255 1.340 1.00 0.20 C ATOM 598 CD2 TYR A 50 3.537 5.724 2.866 1.00 0.20 C ATOM 599 CE1 TYR A 50 2.058 7.597 1.497 1.00 0.23 C ATOM 600 CE2 TYR A 50 3.811 7.056 3.031 1.00 0.23 C ATOM 601 CZ TYR A 50 3.070 7.996 2.346 1.00 0.25 C ATOM 602 OH TYR A 50 3.341 9.336 2.505 1.00 0.28 O ATOM 0 H TYR A 50 2.680 1.388 1.346 1.00 0.17 H new ATOM 0 HA TYR A 50 1.848 3.708 -0.237 1.00 0.16 H new ATOM 0 HB2 TYR A 50 1.162 3.659 2.061 1.00 0.20 H new ATOM 0 HB3 TYR A 50 2.781 3.265 2.604 1.00 0.20 H new ATOM 0 HD1 TYR A 50 0.994 5.946 0.677 1.00 0.20 H new ATOM 0 HD2 TYR A 50 4.121 4.993 3.405 1.00 0.20 H new ATOM 0 HE1 TYR A 50 1.480 8.333 0.958 1.00 0.23 H new ATOM 0 HE2 TYR A 50 4.604 7.369 3.695 1.00 0.23 H new ATOM 0 HH TYR A 50 2.586 9.864 2.172 1.00 0.28 H new ATOM 612 N ASN A 51 4.095 4.102 -1.167 1.00 0.16 N ATOM 613 CA ASN A 51 5.375 4.564 -1.651 1.00 0.20 C ATOM 614 C ASN A 51 5.694 5.887 -0.984 1.00 0.19 C ATOM 615 O ASN A 51 5.258 6.941 -1.428 1.00 0.22 O ATOM 616 CB ASN A 51 5.361 4.724 -3.171 1.00 0.27 C ATOM 617 CG ASN A 51 6.721 5.104 -3.718 1.00 0.34 C ATOM 618 OD1 ASN A 51 7.061 6.279 -3.808 1.00 0.44 O ATOM 619 ND2 ASN A 51 7.508 4.111 -4.087 1.00 0.62 N ATOM 0 H ASN A 51 3.337 4.160 -1.847 1.00 0.16 H new ATOM 0 HA ASN A 51 6.141 3.828 -1.406 1.00 0.20 H new ATOM 0 HB2 ASN A 51 5.034 3.791 -3.630 1.00 0.27 H new ATOM 0 HB3 ASN A 51 4.634 5.487 -3.448 1.00 0.27 H new ATOM 0 HD21 ASN A 51 8.436 4.308 -4.463 1.00 0.62 H new ATOM 0 HD22 ASN A 51 7.189 3.147 -3.996 1.00 0.62 H new ATOM 626 N VAL A 52 6.466 5.813 0.081 1.00 0.18 N ATOM 627 CA VAL A 52 6.746 6.965 0.922 1.00 0.22 C ATOM 628 C VAL A 52 7.712 7.921 0.228 1.00 0.31 C ATOM 629 O VAL A 52 7.827 9.093 0.590 1.00 0.44 O ATOM 630 CB VAL A 52 7.338 6.504 2.265 1.00 0.27 C ATOM 631 CG1 VAL A 52 8.756 5.999 2.070 1.00 0.91 C ATOM 632 CG2 VAL A 52 7.285 7.611 3.301 1.00 1.04 C ATOM 0 H VAL A 52 6.919 4.953 0.390 1.00 0.18 H new ATOM 0 HA VAL A 52 5.810 7.493 1.104 1.00 0.22 H new ATOM 0 HB VAL A 52 6.730 5.681 2.641 1.00 0.27 H new ATOM 0 HG11 VAL A 52 9.162 5.676 3.029 1.00 0.91 H new ATOM 0 HG12 VAL A 52 8.751 5.158 1.376 1.00 0.91 H new ATOM 0 HG13 VAL A 52 9.375 6.800 1.665 1.00 0.91 H new ATOM 0 HG21 VAL A 52 7.711 7.253 4.238 1.00 1.04 H new ATOM 0 HG22 VAL A 52 7.857 8.469 2.947 1.00 1.04 H new ATOM 0 HG23 VAL A 52 6.249 7.908 3.463 1.00 1.04 H new ATOM 642 N LYS A 53 8.391 7.405 -0.782 1.00 0.33 N ATOM 643 CA LYS A 53 9.388 8.165 -1.506 1.00 0.45 C ATOM 644 C LYS A 53 8.728 9.209 -2.410 1.00 0.44 C ATOM 645 O LYS A 53 9.139 10.368 -2.432 1.00 0.59 O ATOM 646 CB LYS A 53 10.267 7.199 -2.304 1.00 0.58 C ATOM 647 CG LYS A 53 11.286 7.879 -3.203 1.00 1.03 C ATOM 648 CD LYS A 53 12.294 8.689 -2.398 1.00 1.31 C ATOM 649 CE LYS A 53 13.155 7.804 -1.508 1.00 1.33 C ATOM 650 NZ LYS A 53 14.043 8.602 -0.622 1.00 1.68 N ATOM 0 H LYS A 53 8.265 6.451 -1.120 1.00 0.33 H new ATOM 0 HA LYS A 53 10.016 8.711 -0.802 1.00 0.45 H new ATOM 0 HB2 LYS A 53 10.793 6.545 -1.608 1.00 0.58 H new ATOM 0 HB3 LYS A 53 9.626 6.564 -2.916 1.00 0.58 H new ATOM 0 HG2 LYS A 53 11.811 7.127 -3.792 1.00 1.03 H new ATOM 0 HG3 LYS A 53 10.772 8.534 -3.907 1.00 1.03 H new ATOM 0 HD2 LYS A 53 12.934 9.251 -3.078 1.00 1.31 H new ATOM 0 HD3 LYS A 53 11.766 9.417 -1.783 1.00 1.31 H new ATOM 0 HE2 LYS A 53 12.513 7.167 -0.899 1.00 1.33 H new ATOM 0 HE3 LYS A 53 13.761 7.144 -2.130 1.00 1.33 H new ATOM 0 HZ1 LYS A 53 14.612 7.961 -0.033 1.00 1.68 H new ATOM 0 HZ2 LYS A 53 14.674 9.191 -1.202 1.00 1.68 H new ATOM 0 HZ3 LYS A 53 13.465 9.213 -0.010 1.00 1.68 H new ATOM 664 N SER A 54 7.705 8.801 -3.147 1.00 0.34 N ATOM 665 CA SER A 54 6.935 9.732 -3.962 1.00 0.36 C ATOM 666 C SER A 54 5.720 10.242 -3.190 1.00 0.33 C ATOM 667 O SER A 54 5.176 11.302 -3.492 1.00 0.43 O ATOM 668 CB SER A 54 6.486 9.055 -5.260 1.00 0.40 C ATOM 669 OG SER A 54 7.601 8.582 -5.996 1.00 0.94 O ATOM 0 H SER A 54 7.388 7.833 -3.198 1.00 0.34 H new ATOM 0 HA SER A 54 7.572 10.581 -4.209 1.00 0.36 H new ATOM 0 HB2 SER A 54 5.819 8.225 -5.030 1.00 0.40 H new ATOM 0 HB3 SER A 54 5.919 9.761 -5.866 1.00 0.40 H new ATOM 0 HG SER A 54 7.290 8.152 -6.820 1.00 0.94 H new ATOM 675 N GLY A 55 5.305 9.476 -2.192 1.00 0.26 N ATOM 676 CA GLY A 55 4.152 9.847 -1.395 1.00 0.24 C ATOM 677 C GLY A 55 2.890 9.159 -1.871 1.00 0.20 C ATOM 678 O GLY A 55 1.803 9.422 -1.366 1.00 0.27 O ATOM 0 H GLY A 55 5.748 8.599 -1.918 1.00 0.26 H new ATOM 0 HA2 GLY A 55 4.334 9.589 -0.352 1.00 0.24 H new ATOM 0 HA3 GLY A 55 4.014 10.927 -1.437 1.00 0.24 H new ATOM 682 N LEU A 56 3.039 8.262 -2.837 1.00 0.22 N ATOM 683 CA LEU A 56 1.899 7.594 -3.450 1.00 0.19 C ATOM 684 C LEU A 56 1.342 6.498 -2.550 1.00 0.15 C ATOM 685 O LEU A 56 2.088 5.798 -1.873 1.00 0.14 O ATOM 686 CB LEU A 56 2.296 7.001 -4.802 1.00 0.22 C ATOM 687 CG LEU A 56 2.693 8.024 -5.870 1.00 0.33 C ATOM 688 CD1 LEU A 56 3.116 7.322 -7.148 1.00 0.40 C ATOM 689 CD2 LEU A 56 1.546 8.988 -6.145 1.00 0.37 C ATOM 0 H LEU A 56 3.943 7.979 -3.214 1.00 0.22 H new ATOM 0 HA LEU A 56 1.119 8.341 -3.597 1.00 0.19 H new ATOM 0 HB2 LEU A 56 3.130 6.316 -4.650 1.00 0.22 H new ATOM 0 HB3 LEU A 56 1.462 6.409 -5.180 1.00 0.22 H new ATOM 0 HG LEU A 56 3.540 8.599 -5.495 1.00 0.33 H new ATOM 0 HD11 LEU A 56 3.395 8.064 -7.896 1.00 0.40 H new ATOM 0 HD12 LEU A 56 3.969 6.676 -6.943 1.00 0.40 H new ATOM 0 HD13 LEU A 56 2.288 6.721 -7.524 1.00 0.40 H new ATOM 0 HD21 LEU A 56 1.849 9.706 -6.907 1.00 0.37 H new ATOM 0 HD22 LEU A 56 0.678 8.430 -6.497 1.00 0.37 H new ATOM 0 HD23 LEU A 56 1.289 9.518 -5.228 1.00 0.37 H new ATOM 701 N CYS A 57 0.027 6.353 -2.554 1.00 0.14 N ATOM 702 CA CYS A 57 -0.632 5.321 -1.771 1.00 0.13 C ATOM 703 C CYS A 57 -1.187 4.237 -2.688 1.00 0.11 C ATOM 704 O CYS A 57 -1.898 4.535 -3.648 1.00 0.13 O ATOM 705 CB CYS A 57 -1.761 5.926 -0.936 1.00 0.17 C ATOM 706 SG CYS A 57 -2.871 4.696 -0.177 1.00 0.20 S ATOM 0 H CYS A 57 -0.608 6.941 -3.094 1.00 0.14 H new ATOM 0 HA CYS A 57 0.102 4.875 -1.099 1.00 0.13 H new ATOM 0 HB2 CYS A 57 -1.326 6.541 -0.148 1.00 0.17 H new ATOM 0 HB3 CYS A 57 -2.351 6.589 -1.569 1.00 0.17 H new ATOM 711 N TYR A 58 -0.847 2.985 -2.407 1.00 0.11 N ATOM 712 CA TYR A 58 -1.337 1.866 -3.202 1.00 0.13 C ATOM 713 C TYR A 58 -2.122 0.880 -2.346 1.00 0.13 C ATOM 714 O TYR A 58 -1.558 -0.104 -1.864 1.00 0.12 O ATOM 715 CB TYR A 58 -0.184 1.096 -3.850 1.00 0.15 C ATOM 716 CG TYR A 58 0.648 1.880 -4.829 1.00 0.17 C ATOM 717 CD1 TYR A 58 0.287 1.954 -6.162 1.00 0.21 C ATOM 718 CD2 TYR A 58 1.806 2.524 -4.424 1.00 0.18 C ATOM 719 CE1 TYR A 58 1.056 2.646 -7.068 1.00 0.24 C ATOM 720 CE2 TYR A 58 2.581 3.223 -5.320 1.00 0.21 C ATOM 721 CZ TYR A 58 2.204 3.282 -6.644 1.00 0.24 C ATOM 722 OH TYR A 58 2.979 3.970 -7.548 1.00 0.28 O ATOM 0 H TYR A 58 -0.235 2.719 -1.636 1.00 0.11 H new ATOM 0 HA TYR A 58 -1.981 2.295 -3.969 1.00 0.13 H new ATOM 0 HB2 TYR A 58 0.469 0.723 -3.061 1.00 0.15 H new ATOM 0 HB3 TYR A 58 -0.594 0.226 -4.363 1.00 0.15 H new ATOM 0 HD1 TYR A 58 -0.613 1.460 -6.497 1.00 0.21 H new ATOM 0 HD2 TYR A 58 2.105 2.476 -3.387 1.00 0.18 H new ATOM 0 HE1 TYR A 58 0.762 2.691 -8.106 1.00 0.24 H new ATOM 0 HE2 TYR A 58 3.479 3.722 -4.988 1.00 0.21 H new ATOM 0 HH TYR A 58 3.751 4.361 -7.087 1.00 0.28 H new ATOM 732 N PRO A 59 -3.419 1.117 -2.131 1.00 0.15 N ATOM 733 CA PRO A 59 -4.293 0.116 -1.529 1.00 0.16 C ATOM 734 C PRO A 59 -4.407 -1.073 -2.470 1.00 0.15 C ATOM 735 O PRO A 59 -4.824 -0.916 -3.616 1.00 0.16 O ATOM 736 CB PRO A 59 -5.639 0.841 -1.381 1.00 0.20 C ATOM 737 CG PRO A 59 -5.304 2.290 -1.497 1.00 0.32 C ATOM 738 CD PRO A 59 -4.141 2.356 -2.442 1.00 0.20 C ATOM 0 HA PRO A 59 -3.933 -0.268 -0.574 1.00 0.16 H new ATOM 0 HB2 PRO A 59 -6.341 0.534 -2.156 1.00 0.20 H new ATOM 0 HB3 PRO A 59 -6.105 0.618 -0.421 1.00 0.20 H new ATOM 0 HG2 PRO A 59 -6.152 2.860 -1.877 1.00 0.32 H new ATOM 0 HG3 PRO A 59 -5.046 2.712 -0.526 1.00 0.32 H new ATOM 0 HD2 PRO A 59 -4.463 2.389 -3.483 1.00 0.20 H new ATOM 0 HD3 PRO A 59 -3.526 3.240 -2.270 1.00 0.20 H new ATOM 746 N LYS A 60 -4.001 -2.248 -2.019 1.00 0.14 N ATOM 747 CA LYS A 60 -3.893 -3.394 -2.914 1.00 0.14 C ATOM 748 C LYS A 60 -4.750 -4.567 -2.453 1.00 0.13 C ATOM 749 O LYS A 60 -4.769 -4.933 -1.275 1.00 0.14 O ATOM 750 CB LYS A 60 -2.427 -3.795 -3.063 1.00 0.16 C ATOM 751 CG LYS A 60 -1.602 -2.733 -3.777 1.00 0.20 C ATOM 752 CD LYS A 60 -0.131 -3.093 -3.817 1.00 0.29 C ATOM 753 CE LYS A 60 0.675 -2.081 -4.621 1.00 0.39 C ATOM 754 NZ LYS A 60 0.146 -1.900 -6.003 1.00 0.82 N ATOM 0 H LYS A 60 -3.743 -2.435 -1.050 1.00 0.14 H new ATOM 0 HA LYS A 60 -4.279 -3.100 -3.890 1.00 0.14 H new ATOM 0 HB2 LYS A 60 -2.002 -3.978 -2.076 1.00 0.16 H new ATOM 0 HB3 LYS A 60 -2.364 -4.732 -3.616 1.00 0.16 H new ATOM 0 HG2 LYS A 60 -1.973 -2.608 -4.794 1.00 0.20 H new ATOM 0 HG3 LYS A 60 -1.728 -1.775 -3.272 1.00 0.20 H new ATOM 0 HD2 LYS A 60 0.259 -3.144 -2.800 1.00 0.29 H new ATOM 0 HD3 LYS A 60 -0.011 -4.084 -4.254 1.00 0.29 H new ATOM 0 HE2 LYS A 60 0.667 -1.122 -4.104 1.00 0.39 H new ATOM 0 HE3 LYS A 60 1.714 -2.407 -4.673 1.00 0.39 H new ATOM 0 HZ1 LYS A 60 0.933 -1.700 -6.653 1.00 0.82 H new ATOM 0 HZ2 LYS A 60 -0.340 -2.768 -6.305 1.00 0.82 H new ATOM 0 HZ3 LYS A 60 -0.525 -1.105 -6.017 1.00 0.82 H new ATOM 768 N ARG A 61 -5.455 -5.154 -3.408 1.00 0.15 N ATOM 769 CA ARG A 61 -6.411 -6.211 -3.129 1.00 0.17 C ATOM 770 C ARG A 61 -5.817 -7.578 -3.433 1.00 0.17 C ATOM 771 O ARG A 61 -4.801 -7.682 -4.124 1.00 0.22 O ATOM 772 CB ARG A 61 -7.680 -5.997 -3.947 1.00 0.28 C ATOM 773 CG ARG A 61 -7.502 -6.195 -5.439 1.00 0.39 C ATOM 774 CD ARG A 61 -8.850 -6.229 -6.122 1.00 0.70 C ATOM 775 NE ARG A 61 -8.737 -6.400 -7.572 1.00 0.64 N ATOM 776 CZ ARG A 61 -9.354 -7.359 -8.266 1.00 1.22 C ATOM 777 NH1 ARG A 61 -10.118 -8.250 -7.649 1.00 2.00 N ATOM 778 NH2 ARG A 61 -9.197 -7.429 -9.579 1.00 1.20 N ATOM 0 H ARG A 61 -5.380 -4.911 -4.396 1.00 0.15 H new ATOM 0 HA ARG A 61 -6.659 -6.176 -2.068 1.00 0.17 H new ATOM 0 HB2 ARG A 61 -8.448 -6.683 -3.590 1.00 0.28 H new ATOM 0 HB3 ARG A 61 -8.048 -4.987 -3.768 1.00 0.28 H new ATOM 0 HG2 ARG A 61 -6.897 -5.388 -5.851 1.00 0.39 H new ATOM 0 HG3 ARG A 61 -6.966 -7.125 -5.629 1.00 0.39 H new ATOM 0 HD2 ARG A 61 -9.444 -7.044 -5.708 1.00 0.70 H new ATOM 0 HD3 ARG A 61 -9.386 -5.304 -5.909 1.00 0.70 H new ATOM 0 HE ARG A 61 -8.149 -5.744 -8.085 1.00 0.64 H new ATOM 0 HH11 ARG A 61 -10.238 -8.206 -6.637 1.00 2.00 H new ATOM 0 HH12 ARG A 61 -10.586 -8.980 -8.186 1.00 2.00 H new ATOM 0 HH21 ARG A 61 -8.605 -6.751 -10.059 1.00 1.20 H new ATOM 0 HH22 ARG A 61 -9.668 -8.161 -10.111 1.00 1.20 H new ATOM 792 N GLY A 62 -6.450 -8.616 -2.905 1.00 0.22 N ATOM 793 CA GLY A 62 -6.025 -9.973 -3.189 1.00 0.30 C ATOM 794 C GLY A 62 -4.698 -10.331 -2.551 1.00 0.29 C ATOM 795 O GLY A 62 -4.358 -9.830 -1.474 1.00 0.37 O ATOM 0 H GLY A 62 -7.254 -8.542 -2.282 1.00 0.22 H new ATOM 0 HA2 GLY A 62 -6.788 -10.667 -2.837 1.00 0.30 H new ATOM 0 HA3 GLY A 62 -5.949 -10.104 -4.268 1.00 0.30 H new ATOM 799 N LYS A 63 -3.949 -11.198 -3.218 1.00 0.39 N ATOM 800 CA LYS A 63 -2.666 -11.662 -2.710 1.00 0.48 C ATOM 801 C LYS A 63 -1.564 -10.661 -3.028 1.00 0.40 C ATOM 802 O LYS A 63 -1.611 -9.975 -4.049 1.00 0.49 O ATOM 803 CB LYS A 63 -2.319 -13.026 -3.310 1.00 0.71 C ATOM 804 CG LYS A 63 -3.170 -14.162 -2.775 1.00 1.73 C ATOM 805 CD LYS A 63 -2.752 -15.497 -3.366 1.00 2.07 C ATOM 806 CE LYS A 63 -3.461 -16.654 -2.681 1.00 2.93 C ATOM 807 NZ LYS A 63 -4.940 -16.528 -2.757 1.00 3.72 N ATOM 0 H LYS A 63 -4.211 -11.597 -4.120 1.00 0.39 H new ATOM 0 HA LYS A 63 -2.745 -11.759 -1.627 1.00 0.48 H new ATOM 0 HB2 LYS A 63 -2.434 -12.977 -4.393 1.00 0.71 H new ATOM 0 HB3 LYS A 63 -1.270 -13.245 -3.110 1.00 0.71 H new ATOM 0 HG2 LYS A 63 -3.085 -14.201 -1.689 1.00 1.73 H new ATOM 0 HG3 LYS A 63 -4.218 -13.973 -3.006 1.00 1.73 H new ATOM 0 HD2 LYS A 63 -2.977 -15.511 -4.432 1.00 2.07 H new ATOM 0 HD3 LYS A 63 -1.673 -15.619 -3.266 1.00 2.07 H new ATOM 0 HE2 LYS A 63 -3.153 -17.592 -3.143 1.00 2.93 H new ATOM 0 HE3 LYS A 63 -3.155 -16.698 -1.636 1.00 2.93 H new ATOM 0 HZ1 LYS A 63 -5.381 -17.412 -2.431 1.00 3.72 H new ATOM 0 HZ2 LYS A 63 -5.253 -15.742 -2.152 1.00 3.72 H new ATOM 0 HZ3 LYS A 63 -5.222 -16.342 -3.740 1.00 3.72 H new ATOM 821 N PRO A 64 -0.564 -10.549 -2.145 1.00 0.41 N ATOM 822 CA PRO A 64 0.553 -9.638 -2.328 1.00 0.38 C ATOM 823 C PRO A 64 1.730 -10.271 -3.063 1.00 0.35 C ATOM 824 O PRO A 64 1.815 -11.492 -3.212 1.00 0.44 O ATOM 825 CB PRO A 64 0.940 -9.336 -0.889 1.00 0.53 C ATOM 826 CG PRO A 64 0.754 -10.644 -0.208 1.00 0.62 C ATOM 827 CD PRO A 64 -0.445 -11.287 -0.868 1.00 0.59 C ATOM 0 HA PRO A 64 0.289 -8.772 -2.934 1.00 0.38 H new ATOM 0 HB2 PRO A 64 1.969 -8.985 -0.814 1.00 0.53 H new ATOM 0 HB3 PRO A 64 0.307 -8.562 -0.455 1.00 0.53 H new ATOM 0 HG2 PRO A 64 1.640 -11.269 -0.314 1.00 0.62 H new ATOM 0 HG3 PRO A 64 0.586 -10.508 0.860 1.00 0.62 H new ATOM 0 HD2 PRO A 64 -0.291 -12.353 -1.032 1.00 0.59 H new ATOM 0 HD3 PRO A 64 -1.343 -11.185 -0.259 1.00 0.59 H new ATOM 835 N GLN A 65 2.634 -9.420 -3.500 1.00 0.36 N ATOM 836 CA GLN A 65 3.885 -9.832 -4.115 1.00 0.32 C ATOM 837 C GLN A 65 4.964 -8.900 -3.607 1.00 0.31 C ATOM 838 O GLN A 65 4.901 -7.705 -3.862 1.00 0.41 O ATOM 839 CB GLN A 65 3.801 -9.734 -5.642 1.00 0.40 C ATOM 840 CG GLN A 65 2.871 -10.748 -6.285 1.00 0.38 C ATOM 841 CD GLN A 65 2.759 -10.562 -7.785 1.00 1.23 C ATOM 842 OE1 GLN A 65 3.549 -11.109 -8.551 1.00 1.79 O ATOM 843 NE2 GLN A 65 1.768 -9.801 -8.217 1.00 1.95 N ATOM 0 H GLN A 65 2.522 -8.408 -3.439 1.00 0.36 H new ATOM 0 HA GLN A 65 4.103 -10.869 -3.859 1.00 0.32 H new ATOM 0 HB2 GLN A 65 3.468 -8.732 -5.912 1.00 0.40 H new ATOM 0 HB3 GLN A 65 4.801 -9.861 -6.058 1.00 0.40 H new ATOM 0 HG2 GLN A 65 3.233 -11.754 -6.073 1.00 0.38 H new ATOM 0 HG3 GLN A 65 1.881 -10.664 -5.837 1.00 0.38 H new ATOM 0 HE21 GLN A 65 1.132 -9.364 -7.550 1.00 1.95 H new ATOM 0 HE22 GLN A 65 1.639 -9.651 -9.218 1.00 1.95 H new ATOM 852 N PHE A 66 5.953 -9.429 -2.918 1.00 0.32 N ATOM 853 CA PHE A 66 6.906 -8.580 -2.222 1.00 0.33 C ATOM 854 C PHE A 66 8.223 -8.475 -2.972 1.00 0.34 C ATOM 855 O PHE A 66 8.731 -9.460 -3.506 1.00 0.40 O ATOM 856 CB PHE A 66 7.151 -9.101 -0.805 1.00 0.40 C ATOM 857 CG PHE A 66 5.901 -9.216 0.023 1.00 0.42 C ATOM 858 CD1 PHE A 66 5.130 -8.096 0.291 1.00 0.43 C ATOM 859 CD2 PHE A 66 5.496 -10.442 0.530 1.00 0.51 C ATOM 860 CE1 PHE A 66 3.979 -8.197 1.046 1.00 0.46 C ATOM 861 CE2 PHE A 66 4.345 -10.547 1.286 1.00 0.55 C ATOM 862 CZ PHE A 66 3.598 -9.435 1.563 1.00 0.50 C ATOM 0 H PHE A 66 6.120 -10.431 -2.823 1.00 0.32 H new ATOM 0 HA PHE A 66 6.472 -7.581 -2.168 1.00 0.33 H new ATOM 0 HB2 PHE A 66 7.627 -10.080 -0.865 1.00 0.40 H new ATOM 0 HB3 PHE A 66 7.851 -8.436 -0.299 1.00 0.40 H new ATOM 0 HD1 PHE A 66 5.433 -7.134 -0.095 1.00 0.43 H new ATOM 0 HD2 PHE A 66 6.087 -11.324 0.331 1.00 0.51 H new ATOM 0 HE1 PHE A 66 3.376 -7.321 1.236 1.00 0.46 H new ATOM 0 HE2 PHE A 66 4.033 -11.511 1.660 1.00 0.55 H new ATOM 0 HZ PHE A 66 2.716 -9.516 2.180 1.00 0.50 H new ATOM 872 N TYR A 67 8.758 -7.267 -3.015 1.00 0.32 N ATOM 873 CA TYR A 67 10.055 -7.010 -3.621 1.00 0.34 C ATOM 874 C TYR A 67 10.808 -5.966 -2.808 1.00 0.32 C ATOM 875 O TYR A 67 10.208 -5.024 -2.292 1.00 0.42 O ATOM 876 CB TYR A 67 9.897 -6.554 -5.076 1.00 0.43 C ATOM 877 CG TYR A 67 8.945 -5.397 -5.275 1.00 0.47 C ATOM 878 CD1 TYR A 67 9.362 -4.094 -5.056 1.00 0.52 C ATOM 879 CD2 TYR A 67 7.632 -5.606 -5.672 1.00 0.53 C ATOM 880 CE1 TYR A 67 8.500 -3.034 -5.224 1.00 0.63 C ATOM 881 CE2 TYR A 67 6.764 -4.549 -5.846 1.00 0.61 C ATOM 882 CZ TYR A 67 7.190 -3.280 -5.660 1.00 0.65 C ATOM 883 OH TYR A 67 6.344 -2.200 -5.793 1.00 0.79 O ATOM 0 H TYR A 67 8.307 -6.437 -2.631 1.00 0.32 H new ATOM 0 HA TYR A 67 10.630 -7.936 -3.623 1.00 0.34 H new ATOM 0 HB2 TYR A 67 10.876 -6.272 -5.462 1.00 0.43 H new ATOM 0 HB3 TYR A 67 9.551 -7.399 -5.672 1.00 0.43 H new ATOM 0 HD1 TYR A 67 10.380 -3.907 -4.748 1.00 0.52 H new ATOM 0 HD2 TYR A 67 7.284 -6.613 -5.848 1.00 0.53 H new ATOM 0 HE1 TYR A 67 8.829 -2.025 -5.022 1.00 0.63 H new ATOM 0 HE2 TYR A 67 5.739 -4.736 -6.132 1.00 0.61 H new ATOM 0 HH TYR A 67 5.467 -2.508 -6.103 1.00 0.79 H new ATOM 893 N LYS A 68 12.113 -6.142 -2.678 1.00 0.39 N ATOM 894 CA LYS A 68 12.929 -5.222 -1.899 1.00 0.39 C ATOM 895 C LYS A 68 13.213 -3.946 -2.687 1.00 0.41 C ATOM 896 O LYS A 68 14.083 -3.922 -3.560 1.00 0.58 O ATOM 897 CB LYS A 68 14.243 -5.890 -1.488 1.00 0.50 C ATOM 898 CG LYS A 68 15.129 -5.011 -0.618 1.00 1.29 C ATOM 899 CD LYS A 68 15.508 -5.704 0.680 1.00 1.36 C ATOM 900 CE LYS A 68 14.289 -5.971 1.546 1.00 0.92 C ATOM 901 NZ LYS A 68 14.649 -6.642 2.822 1.00 1.27 N ATOM 0 H LYS A 68 12.631 -6.912 -3.101 1.00 0.39 H new ATOM 0 HA LYS A 68 12.373 -4.955 -1.000 1.00 0.39 H new ATOM 0 HB2 LYS A 68 14.019 -6.811 -0.950 1.00 0.50 H new ATOM 0 HB3 LYS A 68 14.794 -6.171 -2.386 1.00 0.50 H new ATOM 0 HG2 LYS A 68 16.033 -4.748 -1.168 1.00 1.29 H new ATOM 0 HG3 LYS A 68 14.610 -4.079 -0.395 1.00 1.29 H new ATOM 0 HD2 LYS A 68 16.011 -6.645 0.458 1.00 1.36 H new ATOM 0 HD3 LYS A 68 16.218 -5.086 1.230 1.00 1.36 H new ATOM 0 HE2 LYS A 68 13.784 -5.029 1.761 1.00 0.92 H new ATOM 0 HE3 LYS A 68 13.583 -6.593 0.996 1.00 0.92 H new ATOM 0 HZ1 LYS A 68 13.783 -6.943 3.313 1.00 1.27 H new ATOM 0 HZ2 LYS A 68 15.240 -7.474 2.622 1.00 1.27 H new ATOM 0 HZ3 LYS A 68 15.177 -5.980 3.426 1.00 1.27 H new ATOM 915 N TYR A 69 12.456 -2.900 -2.391 1.00 0.32 N ATOM 916 CA TYR A 69 12.668 -1.599 -3.006 1.00 0.42 C ATOM 917 C TYR A 69 12.643 -0.514 -1.937 1.00 0.40 C ATOM 918 O TYR A 69 11.660 -0.375 -1.207 1.00 0.60 O ATOM 919 CB TYR A 69 11.600 -1.314 -4.070 1.00 0.53 C ATOM 920 CG TYR A 69 11.844 -0.043 -4.860 1.00 0.71 C ATOM 921 CD1 TYR A 69 11.550 1.198 -4.315 1.00 0.61 C ATOM 922 CD2 TYR A 69 12.366 -0.084 -6.148 1.00 1.06 C ATOM 923 CE1 TYR A 69 11.766 2.361 -5.030 1.00 0.78 C ATOM 924 CE2 TYR A 69 12.584 1.072 -6.869 1.00 1.24 C ATOM 925 CZ TYR A 69 12.299 2.286 -6.312 1.00 1.08 C ATOM 926 OH TYR A 69 12.500 3.450 -7.024 1.00 1.27 O ATOM 0 H TYR A 69 11.685 -2.928 -1.724 1.00 0.32 H new ATOM 0 HA TYR A 69 13.642 -1.603 -3.495 1.00 0.42 H new ATOM 0 HB2 TYR A 69 11.555 -2.156 -4.760 1.00 0.53 H new ATOM 0 HB3 TYR A 69 10.626 -1.247 -3.585 1.00 0.53 H new ATOM 0 HD1 TYR A 69 11.146 1.257 -3.315 1.00 0.61 H new ATOM 0 HD2 TYR A 69 12.605 -1.039 -6.593 1.00 1.06 H new ATOM 0 HE1 TYR A 69 11.523 3.320 -4.597 1.00 0.78 H new ATOM 0 HE2 TYR A 69 12.979 1.017 -7.872 1.00 1.24 H new ATOM 0 HH TYR A 69 12.879 3.235 -7.902 1.00 1.27 H new ATOM 936 N LEU A 70 13.719 0.255 -1.844 1.00 0.53 N ATOM 937 CA LEU A 70 13.776 1.354 -0.894 1.00 0.52 C ATOM 938 C LEU A 70 12.924 2.511 -1.405 1.00 0.48 C ATOM 939 O LEU A 70 13.370 3.320 -2.222 1.00 0.75 O ATOM 940 CB LEU A 70 15.235 1.790 -0.669 1.00 0.71 C ATOM 941 CG LEU A 70 15.500 2.698 0.549 1.00 0.88 C ATOM 942 CD1 LEU A 70 15.049 4.129 0.292 1.00 1.34 C ATOM 943 CD2 LEU A 70 14.811 2.150 1.789 1.00 1.65 C ATOM 0 H LEU A 70 14.559 0.138 -2.411 1.00 0.53 H new ATOM 0 HA LEU A 70 13.377 1.028 0.066 1.00 0.52 H new ATOM 0 HB2 LEU A 70 15.847 0.894 -0.567 1.00 0.71 H new ATOM 0 HB3 LEU A 70 15.578 2.310 -1.564 1.00 0.71 H new ATOM 0 HG LEU A 70 16.577 2.709 0.716 1.00 0.88 H new ATOM 0 HD11 LEU A 70 15.252 4.738 1.173 1.00 1.34 H new ATOM 0 HD12 LEU A 70 15.592 4.534 -0.562 1.00 1.34 H new ATOM 0 HD13 LEU A 70 13.980 4.141 0.081 1.00 1.34 H new ATOM 0 HD21 LEU A 70 15.011 2.806 2.636 1.00 1.65 H new ATOM 0 HD22 LEU A 70 13.736 2.099 1.615 1.00 1.65 H new ATOM 0 HD23 LEU A 70 15.191 1.152 2.005 1.00 1.65 H new ATOM 955 N GLY A 71 11.689 2.568 -0.936 1.00 0.40 N ATOM 956 CA GLY A 71 10.776 3.601 -1.374 1.00 0.49 C ATOM 957 C GLY A 71 9.333 3.189 -1.204 1.00 0.40 C ATOM 958 O GLY A 71 8.460 4.037 -1.009 1.00 0.43 O ATOM 0 H GLY A 71 11.301 1.914 -0.256 1.00 0.40 H new ATOM 0 HA2 GLY A 71 10.962 4.513 -0.807 1.00 0.49 H new ATOM 0 HA3 GLY A 71 10.966 3.832 -2.422 1.00 0.49 H new ATOM 962 N ASP A 72 9.079 1.887 -1.252 1.00 0.38 N ATOM 963 CA ASP A 72 7.725 1.370 -1.151 1.00 0.36 C ATOM 964 C ASP A 72 7.530 0.701 0.195 1.00 0.42 C ATOM 965 O ASP A 72 8.243 -0.240 0.527 1.00 0.70 O ATOM 966 CB ASP A 72 7.432 0.370 -2.276 1.00 0.47 C ATOM 967 CG ASP A 72 7.328 1.015 -3.646 1.00 1.16 C ATOM 968 OD1 ASP A 72 6.246 1.539 -3.985 1.00 1.80 O ATOM 969 OD2 ASP A 72 8.323 0.994 -4.402 1.00 1.61 O ATOM 0 H ASP A 72 9.797 1.170 -1.361 1.00 0.38 H new ATOM 0 HA ASP A 72 7.032 2.205 -1.247 1.00 0.36 H new ATOM 0 HB2 ASP A 72 8.220 -0.383 -2.296 1.00 0.47 H new ATOM 0 HB3 ASP A 72 6.500 -0.150 -2.056 1.00 0.47 H new ATOM 974 N MET A 73 6.574 1.194 0.970 1.00 0.26 N ATOM 975 CA MET A 73 6.306 0.639 2.290 1.00 0.28 C ATOM 976 C MET A 73 5.021 -0.173 2.253 1.00 0.22 C ATOM 977 O MET A 73 3.944 0.373 2.029 1.00 0.20 O ATOM 978 CB MET A 73 6.170 1.772 3.320 1.00 0.32 C ATOM 979 CG MET A 73 7.375 2.697 3.389 1.00 0.46 C ATOM 980 SD MET A 73 8.897 1.846 3.837 1.00 1.34 S ATOM 981 CE MET A 73 10.070 3.197 3.829 1.00 2.00 C ATOM 0 H MET A 73 5.972 1.975 0.709 1.00 0.26 H new ATOM 0 HA MET A 73 7.135 -0.007 2.578 1.00 0.28 H new ATOM 0 HB2 MET A 73 5.286 2.362 3.080 1.00 0.32 H new ATOM 0 HB3 MET A 73 6.004 1.335 4.305 1.00 0.32 H new ATOM 0 HG2 MET A 73 7.509 3.182 2.422 1.00 0.46 H new ATOM 0 HG3 MET A 73 7.179 3.485 4.116 1.00 0.46 H new ATOM 0 HE1 MET A 73 11.044 2.835 4.158 1.00 2.00 H new ATOM 0 HE2 MET A 73 10.154 3.600 2.820 1.00 2.00 H new ATOM 0 HE3 MET A 73 9.727 3.980 4.505 1.00 2.00 H new ATOM 991 N THR A 74 5.124 -1.470 2.484 1.00 0.23 N ATOM 992 CA THR A 74 3.950 -2.326 2.470 1.00 0.21 C ATOM 993 C THR A 74 3.563 -2.737 3.883 1.00 0.26 C ATOM 994 O THR A 74 4.359 -3.327 4.615 1.00 0.34 O ATOM 995 CB THR A 74 4.162 -3.582 1.600 1.00 0.23 C ATOM 996 OG1 THR A 74 4.507 -3.196 0.262 1.00 0.23 O ATOM 997 CG2 THR A 74 2.909 -4.447 1.572 1.00 0.29 C ATOM 0 H THR A 74 6.001 -1.951 2.682 1.00 0.23 H new ATOM 0 HA THR A 74 3.139 -1.745 2.031 1.00 0.21 H new ATOM 0 HB THR A 74 4.974 -4.163 2.037 1.00 0.23 H new ATOM 0 HG1 THR A 74 5.444 -3.424 0.087 1.00 0.23 H new ATOM 0 HG21 THR A 74 3.087 -5.325 0.951 1.00 0.29 H new ATOM 0 HG22 THR A 74 2.662 -4.763 2.586 1.00 0.29 H new ATOM 0 HG23 THR A 74 2.080 -3.873 1.159 1.00 0.29 H new ATOM 1005 N GLY A 75 2.338 -2.410 4.258 1.00 0.27 N ATOM 1006 CA GLY A 75 1.845 -2.757 5.568 1.00 0.32 C ATOM 1007 C GLY A 75 0.556 -3.542 5.493 1.00 0.24 C ATOM 1008 O GLY A 75 -0.184 -3.433 4.510 1.00 0.25 O ATOM 0 H GLY A 75 1.673 -1.906 3.671 1.00 0.27 H new ATOM 0 HA2 GLY A 75 2.597 -3.343 6.096 1.00 0.32 H new ATOM 0 HA3 GLY A 75 1.684 -1.848 6.148 1.00 0.32 H new ATOM 1012 N SER A 76 0.292 -4.342 6.514 1.00 0.38 N ATOM 1013 CA SER A 76 -0.952 -5.092 6.588 1.00 0.50 C ATOM 1014 C SER A 76 -2.109 -4.142 6.877 1.00 0.61 C ATOM 1015 O SER A 76 -1.900 -3.089 7.491 1.00 1.52 O ATOM 1016 CB SER A 76 -0.866 -6.176 7.664 1.00 0.73 C ATOM 1017 OG SER A 76 -2.022 -6.995 7.665 1.00 1.40 O ATOM 0 H SER A 76 0.922 -4.489 7.303 1.00 0.38 H new ATOM 0 HA SER A 76 -1.126 -5.582 5.630 1.00 0.50 H new ATOM 0 HB2 SER A 76 0.018 -6.791 7.493 1.00 0.73 H new ATOM 0 HB3 SER A 76 -0.747 -5.711 8.643 1.00 0.73 H new ATOM 0 HG SER A 76 -1.938 -7.679 8.362 1.00 1.40 H new