USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 391 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 4 TYR OH : rot -99:sc= 1.04 USER MOD Set 1.2: A 62 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 25 TYR OH : rot -21:sc= 1.27 USER MOD Set 2.2: A 27 LYS NZ :NH3+ -165:sc= 0.847 (180deg=-1.06!) USER MOD Set 3.1: A 23 SER OG : rot 180:sc= 0.949 USER MOD Set 3.2: A 56 GLN : amide:sc= 0.846 K(o=1.8,f=-1.3!) USER MOD Single : A 1 ARG N :NH3+ -152:sc= 1.28 (180deg=1.25) USER MOD Single : A 5 ASN : amide:sc= -0.582 K(o=-0.58,f=-3.4) USER MOD Single : A 6 HIS : no HD1:sc= -0.678 K(o=-0.68,f=-1.4) USER MOD Single : A 7 GLN : amide:sc= -0.344 X(o=-0.34,f=0) USER MOD Single : A 13 THR OG1 : rot 133:sc= 0.287 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 174:sc= 1.08 (180deg=0.882) USER MOD Single : A 16 SER OG : rot 29:sc= 1.25 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= 1.03 (180deg=0.464) USER MOD Single : A 28 TYR OH : rot -137:sc= 1.23 USER MOD Single : A 35 THR OG1 : rot 17:sc= 1.23 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -147:sc= 1.28 (180deg=1.02) USER MOD Single : A 53 HIS : no HD1:sc= -0.236 X(o=-0.24,f=-0.55) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -144:sc=-0.00895 (180deg=-0.23) USER MOD Single : A 61 ASN : amide:sc= 0.258 K(o=0.26,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.894 5.155 11.801 1.00 0.62 N ATOM 2 CA ARG A 1 -3.252 5.579 10.544 1.00 0.51 C ATOM 3 C ARG A 1 -4.343 5.841 9.502 1.00 0.45 C ATOM 4 O ARG A 1 -5.343 5.129 9.527 1.00 0.58 O ATOM 5 CB ARG A 1 -2.315 4.458 10.074 1.00 0.76 C ATOM 6 CG ARG A 1 -1.481 4.788 8.836 1.00 1.69 C ATOM 7 CD ARG A 1 -0.236 5.624 9.157 1.00 1.18 C ATOM 8 NE ARG A 1 0.983 4.967 8.672 1.00 1.71 N ATOM 9 CZ ARG A 1 1.398 4.937 7.400 1.00 3.34 C ATOM 10 NH1 ARG A 1 0.670 5.507 6.447 1.00 4.67 N ATOM 11 NH2 ARG A 1 2.550 4.344 7.111 1.00 3.69 N ATOM 0 H1 ARG A 1 -3.292 5.422 12.606 1.00 0.62 H new ATOM 0 H2 ARG A 1 -4.820 5.620 11.892 1.00 0.62 H new ATOM 0 H3 ARG A 1 -4.024 4.123 11.793 1.00 0.62 H new ATOM 0 HA ARG A 1 -2.673 6.491 10.688 1.00 0.51 H new ATOM 0 HB2 ARG A 1 -1.640 4.203 10.891 1.00 0.76 H new ATOM 0 HB3 ARG A 1 -2.912 3.570 9.865 1.00 0.76 H new ATOM 0 HG2 ARG A 1 -1.174 3.860 8.354 1.00 1.69 H new ATOM 0 HG3 ARG A 1 -2.101 5.329 8.121 1.00 1.69 H new ATOM 0 HD2 ARG A 1 -0.328 6.609 8.699 1.00 1.18 H new ATOM 0 HD3 ARG A 1 -0.166 5.778 10.234 1.00 1.18 H new ATOM 0 HE ARG A 1 1.564 4.493 9.363 1.00 1.71 H new ATOM 0 HH11 ARG A 1 -0.208 5.969 6.684 1.00 4.67 H new ATOM 0 HH12 ARG A 1 0.989 5.483 5.478 1.00 4.67 H new ATOM 0 HH21 ARG A 1 3.105 3.919 7.854 1.00 3.69 H new ATOM 0 HH22 ARG A 1 2.880 4.313 6.146 1.00 3.69 H new ATOM 25 N ILE A 2 -4.174 6.827 8.614 1.00 0.45 N ATOM 26 CA ILE A 2 -5.046 7.112 7.473 1.00 0.58 C ATOM 27 C ILE A 2 -4.261 6.821 6.190 1.00 0.61 C ATOM 28 O ILE A 2 -3.126 7.282 6.057 1.00 0.66 O ATOM 29 CB ILE A 2 -5.494 8.585 7.492 1.00 0.72 C ATOM 30 CG1 ILE A 2 -6.029 9.047 8.861 1.00 0.97 C ATOM 31 CG2 ILE A 2 -6.517 8.859 6.379 1.00 0.89 C ATOM 32 CD1 ILE A 2 -7.286 8.310 9.333 1.00 1.05 C ATOM 0 H ILE A 2 -3.390 7.476 8.675 1.00 0.45 H new ATOM 0 HA ILE A 2 -5.938 6.488 7.523 1.00 0.58 H new ATOM 0 HB ILE A 2 -4.599 9.178 7.304 1.00 0.72 H new ATOM 0 HG12 ILE A 2 -5.245 8.916 9.607 1.00 0.97 H new ATOM 0 HG13 ILE A 2 -6.246 10.114 8.811 1.00 0.97 H new ATOM 0 HG21 ILE A 2 -6.819 9.906 6.412 1.00 0.89 H new ATOM 0 HG22 ILE A 2 -6.068 8.641 5.410 1.00 0.89 H new ATOM 0 HG23 ILE A 2 -7.391 8.224 6.524 1.00 0.89 H new ATOM 0 HD11 ILE A 2 -7.593 8.699 10.304 1.00 1.05 H new ATOM 0 HD12 ILE A 2 -8.089 8.461 8.612 1.00 1.05 H new ATOM 0 HD13 ILE A 2 -7.072 7.245 9.420 1.00 1.05 H new ATOM 44 N CYS A 3 -4.838 6.065 5.247 1.00 0.67 N ATOM 45 CA CYS A 3 -4.120 5.583 4.065 1.00 0.63 C ATOM 46 C CYS A 3 -5.043 5.432 2.868 1.00 0.52 C ATOM 47 O CYS A 3 -6.248 5.251 3.026 1.00 0.59 O ATOM 48 CB CYS A 3 -3.430 4.252 4.370 1.00 0.70 C ATOM 49 SG CYS A 3 -1.996 4.505 5.416 1.00 1.26 S ATOM 0 H CYS A 3 -5.814 5.772 5.284 1.00 0.67 H new ATOM 0 HA CYS A 3 -3.367 6.329 3.811 1.00 0.63 H new ATOM 0 HB2 CYS A 3 -4.131 3.578 4.863 1.00 0.70 H new ATOM 0 HB3 CYS A 3 -3.127 3.772 3.439 1.00 0.70 H new ATOM 54 N TYR A 4 -4.466 5.516 1.667 1.00 0.48 N ATOM 55 CA TYR A 4 -5.190 5.361 0.414 1.00 0.51 C ATOM 56 C TYR A 4 -5.476 3.885 0.162 1.00 0.53 C ATOM 57 O TYR A 4 -4.627 3.032 0.432 1.00 0.55 O ATOM 58 CB TYR A 4 -4.383 5.973 -0.733 1.00 0.58 C ATOM 59 CG TYR A 4 -4.431 7.487 -0.787 1.00 0.58 C ATOM 60 CD1 TYR A 4 -5.603 8.144 -1.204 1.00 2.18 C ATOM 61 CD2 TYR A 4 -3.320 8.243 -0.372 1.00 1.73 C ATOM 62 CE1 TYR A 4 -5.682 9.546 -1.167 1.00 2.20 C ATOM 63 CE2 TYR A 4 -3.403 9.644 -0.334 1.00 1.77 C ATOM 64 CZ TYR A 4 -4.590 10.294 -0.700 1.00 0.80 C ATOM 65 OH TYR A 4 -4.676 11.651 -0.600 1.00 1.02 O ATOM 0 H TYR A 4 -3.470 5.696 1.541 1.00 0.48 H new ATOM 0 HA TYR A 4 -6.143 5.887 0.475 1.00 0.51 H new ATOM 0 HB2 TYR A 4 -3.344 5.657 -0.641 1.00 0.58 H new ATOM 0 HB3 TYR A 4 -4.755 5.575 -1.677 1.00 0.58 H new ATOM 0 HD1 TYR A 4 -6.446 7.567 -1.554 1.00 2.18 H new ATOM 0 HD2 TYR A 4 -2.405 7.747 -0.083 1.00 1.73 H new ATOM 0 HE1 TYR A 4 -6.580 10.047 -1.497 1.00 2.20 H new ATOM 0 HE2 TYR A 4 -2.548 10.224 -0.021 1.00 1.77 H new ATOM 0 HH TYR A 4 -4.257 12.064 -1.384 1.00 1.02 H new ATOM 75 N ASN A 5 -6.669 3.604 -0.369 1.00 0.58 N ATOM 76 CA ASN A 5 -7.115 2.260 -0.719 1.00 0.62 C ATOM 77 C ASN A 5 -7.952 2.311 -2.000 1.00 0.84 C ATOM 78 O ASN A 5 -9.057 1.773 -2.053 1.00 1.44 O ATOM 79 CB ASN A 5 -7.885 1.615 0.446 1.00 0.56 C ATOM 80 CG ASN A 5 -9.257 2.243 0.692 1.00 0.82 C ATOM 81 OD1 ASN A 5 -9.413 3.457 0.638 1.00 1.82 O ATOM 82 ND2 ASN A 5 -10.272 1.426 0.962 1.00 1.89 N ATOM 0 H ASN A 5 -7.364 4.323 -0.570 1.00 0.58 H new ATOM 0 HA ASN A 5 -6.245 1.632 -0.908 1.00 0.62 H new ATOM 0 HB2 ASN A 5 -8.012 0.552 0.243 1.00 0.56 H new ATOM 0 HB3 ASN A 5 -7.289 1.697 1.355 1.00 0.56 H new ATOM 0 HD21 ASN A 5 -11.203 1.807 1.129 1.00 1.89 H new ATOM 0 HD22 ASN A 5 -10.119 0.418 1.002 1.00 1.89 H new ATOM 89 N HIS A 6 -7.423 2.964 -3.039 1.00 0.63 N ATOM 90 CA HIS A 6 -7.900 2.820 -4.409 1.00 0.70 C ATOM 91 C HIS A 6 -6.802 2.162 -5.204 1.00 0.51 C ATOM 92 O HIS A 6 -5.631 2.493 -5.025 1.00 0.76 O ATOM 93 CB HIS A 6 -8.210 4.160 -5.079 1.00 0.97 C ATOM 94 CG HIS A 6 -7.081 5.166 -5.057 1.00 1.08 C ATOM 95 ND1 HIS A 6 -6.294 5.529 -6.137 1.00 1.93 N ATOM 96 CD2 HIS A 6 -6.624 5.829 -3.954 1.00 1.38 C ATOM 97 CE1 HIS A 6 -5.369 6.406 -5.686 1.00 1.59 C ATOM 98 NE2 HIS A 6 -5.554 6.597 -4.363 1.00 1.15 N ATOM 0 H HIS A 6 -6.642 3.614 -2.947 1.00 0.63 H new ATOM 0 HA HIS A 6 -8.822 2.239 -4.381 1.00 0.70 H new ATOM 0 HB2 HIS A 6 -8.489 3.974 -6.116 1.00 0.97 H new ATOM 0 HB3 HIS A 6 -9.078 4.601 -4.589 1.00 0.97 H new ATOM 0 HD2 HIS A 6 -7.024 5.764 -2.953 1.00 1.38 H new ATOM 0 HE1 HIS A 6 -4.606 6.877 -6.287 1.00 1.59 H new ATOM 0 HE2 HIS A 6 -4.996 7.207 -3.766 1.00 1.15 H new ATOM 107 N GLN A 7 -7.191 1.303 -6.131 1.00 0.63 N ATOM 108 CA GLN A 7 -6.278 0.697 -7.069 1.00 0.74 C ATOM 109 C GLN A 7 -6.000 1.668 -8.220 1.00 0.84 C ATOM 110 O GLN A 7 -6.241 2.872 -8.081 1.00 1.17 O ATOM 111 CB GLN A 7 -6.826 -0.682 -7.459 1.00 1.30 C ATOM 112 CG GLN A 7 -8.277 -0.695 -7.964 1.00 1.80 C ATOM 113 CD GLN A 7 -8.715 -2.065 -8.481 1.00 2.24 C ATOM 114 OE1 GLN A 7 -9.471 -2.152 -9.442 1.00 3.13 O ATOM 115 NE2 GLN A 7 -8.253 -3.148 -7.858 1.00 2.66 N ATOM 0 H GLN A 7 -8.160 1.008 -6.250 1.00 0.63 H new ATOM 0 HA GLN A 7 -5.295 0.508 -6.637 1.00 0.74 H new ATOM 0 HB2 GLN A 7 -6.186 -1.103 -8.234 1.00 1.30 H new ATOM 0 HB3 GLN A 7 -6.754 -1.341 -6.594 1.00 1.30 H new ATOM 0 HG2 GLN A 7 -8.940 -0.388 -7.155 1.00 1.80 H new ATOM 0 HG3 GLN A 7 -8.385 0.040 -8.761 1.00 1.80 H new ATOM 0 HE21 GLN A 7 -7.625 -3.049 -7.060 1.00 2.66 H new ATOM 0 HE22 GLN A 7 -8.527 -4.077 -8.179 1.00 2.66 H new ATOM 197 N THR A 13 -9.983 6.763 -2.919 1.00 0.68 N ATOM 198 CA THR A 13 -10.565 6.354 -1.649 1.00 0.70 C ATOM 199 C THR A 13 -9.461 6.289 -0.590 1.00 0.57 C ATOM 200 O THR A 13 -8.320 5.932 -0.901 1.00 0.58 O ATOM 201 CB THR A 13 -11.193 4.964 -1.829 1.00 0.93 C ATOM 202 OG1 THR A 13 -10.281 4.148 -2.533 1.00 1.02 O ATOM 203 CG2 THR A 13 -12.490 5.040 -2.640 1.00 1.09 C ATOM 0 HA THR A 13 -11.326 7.066 -1.330 1.00 0.70 H new ATOM 0 HB THR A 13 -11.418 4.556 -0.843 1.00 0.93 H new ATOM 0 HG1 THR A 13 -10.200 3.282 -2.081 1.00 1.02 H new ATOM 0 HG21 THR A 13 -12.910 4.040 -2.750 1.00 1.09 H new ATOM 0 HG22 THR A 13 -13.206 5.679 -2.123 1.00 1.09 H new ATOM 0 HG23 THR A 13 -12.279 5.455 -3.626 1.00 1.09 H new ATOM 211 N THR A 14 -9.802 6.606 0.662 1.00 0.60 N ATOM 212 CA THR A 14 -8.956 6.363 1.818 1.00 0.57 C ATOM 213 C THR A 14 -9.707 5.492 2.816 1.00 0.58 C ATOM 214 O THR A 14 -10.925 5.607 2.942 1.00 0.72 O ATOM 215 CB THR A 14 -8.549 7.684 2.489 1.00 0.64 C ATOM 216 OG1 THR A 14 -9.666 8.546 2.593 1.00 0.71 O ATOM 217 CG2 THR A 14 -7.444 8.410 1.722 1.00 0.73 C ATOM 0 H THR A 14 -10.691 7.046 0.898 1.00 0.60 H new ATOM 0 HA THR A 14 -8.050 5.855 1.487 1.00 0.57 H new ATOM 0 HB THR A 14 -8.170 7.427 3.478 1.00 0.64 H new ATOM 0 HG1 THR A 14 -9.394 9.383 3.024 1.00 0.71 H new ATOM 0 HG21 THR A 14 -7.192 9.337 2.237 1.00 0.73 H new ATOM 0 HG22 THR A 14 -6.561 7.774 1.668 1.00 0.73 H new ATOM 0 HG23 THR A 14 -7.790 8.637 0.714 1.00 0.73 H new ATOM 225 N LYS A 15 -8.961 4.679 3.563 1.00 0.59 N ATOM 226 CA LYS A 15 -9.417 4.015 4.769 1.00 0.54 C ATOM 227 C LYS A 15 -8.531 4.474 5.918 1.00 0.42 C ATOM 228 O LYS A 15 -7.490 5.100 5.713 1.00 0.57 O ATOM 229 CB LYS A 15 -9.329 2.487 4.605 1.00 0.84 C ATOM 230 CG LYS A 15 -10.704 1.857 4.349 1.00 1.54 C ATOM 231 CD LYS A 15 -11.537 1.693 5.637 1.00 2.52 C ATOM 232 CE LYS A 15 -11.339 0.362 6.390 1.00 3.40 C ATOM 233 NZ LYS A 15 -9.935 0.067 6.755 1.00 4.31 N ATOM 0 H LYS A 15 -7.992 4.462 3.332 1.00 0.59 H new ATOM 0 HA LYS A 15 -10.458 4.269 4.969 1.00 0.54 H new ATOM 0 HB2 LYS A 15 -8.661 2.249 3.777 1.00 0.84 H new ATOM 0 HB3 LYS A 15 -8.892 2.050 5.503 1.00 0.84 H new ATOM 0 HG2 LYS A 15 -11.256 2.476 3.642 1.00 1.54 H new ATOM 0 HG3 LYS A 15 -10.570 0.881 3.882 1.00 1.54 H new ATOM 0 HD2 LYS A 15 -11.294 2.513 6.313 1.00 2.52 H new ATOM 0 HD3 LYS A 15 -12.592 1.793 5.382 1.00 2.52 H new ATOM 0 HE2 LYS A 15 -11.941 0.380 7.298 1.00 3.40 H new ATOM 0 HE3 LYS A 15 -11.719 -0.451 5.771 1.00 3.40 H new ATOM 0 HZ1 LYS A 15 -9.902 -0.790 7.344 1.00 4.31 H new ATOM 0 HZ2 LYS A 15 -9.376 -0.085 5.891 1.00 4.31 H new ATOM 0 HZ3 LYS A 15 -9.539 0.868 7.287 1.00 4.31 H new ATOM 247 N SER A 16 -8.941 4.104 7.128 1.00 0.43 N ATOM 248 CA SER A 16 -8.065 4.098 8.278 1.00 0.44 C ATOM 249 C SER A 16 -7.606 2.660 8.513 1.00 0.55 C ATOM 250 O SER A 16 -8.328 1.715 8.169 1.00 1.09 O ATOM 251 CB SER A 16 -8.771 4.710 9.492 1.00 0.88 C ATOM 252 OG SER A 16 -7.870 4.805 10.578 1.00 0.89 O ATOM 0 H SER A 16 -9.893 3.801 7.331 1.00 0.43 H new ATOM 0 HA SER A 16 -7.184 4.716 8.105 1.00 0.44 H new ATOM 0 HB2 SER A 16 -9.155 5.698 9.240 1.00 0.88 H new ATOM 0 HB3 SER A 16 -9.628 4.097 9.772 1.00 0.88 H new ATOM 0 HG SER A 16 -6.956 4.904 10.237 1.00 0.89 H new ATOM 258 N CYS A 17 -6.402 2.519 9.070 1.00 0.37 N ATOM 259 CA CYS A 17 -5.842 1.270 9.560 1.00 0.75 C ATOM 260 C CYS A 17 -5.111 1.521 10.874 1.00 0.58 C ATOM 261 O CYS A 17 -4.812 2.669 11.220 1.00 0.53 O ATOM 262 CB CYS A 17 -4.937 0.591 8.543 1.00 1.31 C ATOM 263 SG CYS A 17 -5.563 -1.035 8.030 1.00 2.81 S ATOM 0 H CYS A 17 -5.768 3.308 9.195 1.00 0.37 H new ATOM 0 HA CYS A 17 -6.667 0.579 9.732 1.00 0.75 H new ATOM 0 HB2 CYS A 17 -4.837 1.231 7.666 1.00 1.31 H new ATOM 0 HB3 CYS A 17 -3.940 0.475 8.969 1.00 1.31 H new ATOM 268 N GLU A 20 -4.829 0.433 11.586 1.00 0.70 N ATOM 269 CA GLU A 20 -4.109 0.438 12.846 1.00 0.76 C ATOM 270 C GLU A 20 -2.593 0.411 12.627 1.00 0.54 C ATOM 271 O GLU A 20 -1.865 1.053 13.382 1.00 0.61 O ATOM 272 CB GLU A 20 -4.609 -0.721 13.715 1.00 1.12 C ATOM 273 CG GLU A 20 -4.454 -2.113 13.084 1.00 1.29 C ATOM 274 CD GLU A 20 -5.288 -3.127 13.855 1.00 2.31 C ATOM 275 OE1 GLU A 20 -5.023 -3.263 15.069 1.00 3.44 O ATOM 276 OE2 GLU A 20 -6.193 -3.710 13.223 1.00 2.91 O ATOM 0 H GLU A 20 -5.106 -0.503 11.289 1.00 0.70 H new ATOM 0 HA GLU A 20 -4.309 1.368 13.378 1.00 0.76 H new ATOM 0 HB2 GLU A 20 -4.070 -0.705 14.662 1.00 1.12 H new ATOM 0 HB3 GLU A 20 -5.662 -0.557 13.944 1.00 1.12 H new ATOM 0 HG2 GLU A 20 -4.770 -2.086 12.041 1.00 1.29 H new ATOM 0 HG3 GLU A 20 -3.405 -2.411 13.091 1.00 1.29 H new ATOM 283 N GLU A 21 -2.125 -0.302 11.593 1.00 0.47 N ATOM 284 CA GLU A 21 -0.709 -0.398 11.260 1.00 0.39 C ATOM 285 C GLU A 21 -0.020 0.954 11.224 1.00 0.34 C ATOM 286 O GLU A 21 -0.607 1.983 10.893 1.00 0.49 O ATOM 287 CB GLU A 21 -0.493 -1.024 9.883 1.00 0.67 C ATOM 288 CG GLU A 21 -0.532 -2.554 9.942 1.00 0.84 C ATOM 289 CD GLU A 21 0.828 -3.142 10.335 1.00 2.01 C ATOM 290 OE1 GLU A 21 1.779 -2.332 10.491 1.00 3.20 O ATOM 291 OE2 GLU A 21 0.899 -4.382 10.433 1.00 2.86 O ATOM 0 H GLU A 21 -2.729 -0.830 10.963 1.00 0.47 H new ATOM 0 HA GLU A 21 -0.283 -1.018 12.049 1.00 0.39 H new ATOM 0 HB2 GLU A 21 -1.261 -0.667 9.197 1.00 0.67 H new ATOM 0 HB3 GLU A 21 0.468 -0.700 9.483 1.00 0.67 H new ATOM 0 HG2 GLU A 21 -1.287 -2.871 10.661 1.00 0.84 H new ATOM 0 HG3 GLU A 21 -0.832 -2.948 8.971 1.00 0.84 H new ATOM 298 N ASN A 22 1.282 0.890 11.465 1.00 0.54 N ATOM 299 CA ASN A 22 2.166 2.039 11.360 1.00 0.76 C ATOM 300 C ASN A 22 2.581 2.245 9.903 1.00 0.72 C ATOM 301 O ASN A 22 2.958 3.351 9.517 1.00 0.87 O ATOM 302 CB ASN A 22 3.384 1.841 12.271 1.00 1.15 C ATOM 303 CG ASN A 22 4.273 3.083 12.317 1.00 1.52 C ATOM 304 OD1 ASN A 22 3.801 4.205 12.172 1.00 2.65 O ATOM 305 ND2 ASN A 22 5.571 2.902 12.540 1.00 2.18 N ATOM 0 H ASN A 22 1.757 0.031 11.741 1.00 0.54 H new ATOM 0 HA ASN A 22 1.643 2.937 11.688 1.00 0.76 H new ATOM 0 HB2 ASN A 22 3.047 1.599 13.279 1.00 1.15 H new ATOM 0 HB3 ASN A 22 3.967 0.991 11.917 1.00 1.15 H new ATOM 0 HD21 ASN A 22 6.196 3.706 12.594 1.00 2.18 H new ATOM 0 HD22 ASN A 22 5.942 1.959 12.658 1.00 2.18 H new ATOM 312 N SER A 23 2.538 1.192 9.083 1.00 0.59 N ATOM 313 CA SER A 23 3.029 1.198 7.720 1.00 0.60 C ATOM 314 C SER A 23 1.843 1.212 6.764 1.00 0.50 C ATOM 315 O SER A 23 0.746 0.808 7.150 1.00 0.53 O ATOM 316 CB SER A 23 3.856 -0.066 7.502 1.00 0.70 C ATOM 317 OG SER A 23 4.625 -0.391 8.652 1.00 1.18 O ATOM 0 H SER A 23 2.149 0.292 9.365 1.00 0.59 H new ATOM 0 HA SER A 23 3.645 2.079 7.538 1.00 0.60 H new ATOM 0 HB2 SER A 23 3.194 -0.897 7.259 1.00 0.70 H new ATOM 0 HB3 SER A 23 4.519 0.074 6.648 1.00 0.70 H new ATOM 0 HG SER A 23 5.142 -1.206 8.480 1.00 1.18 H new ATOM 323 N CYS A 24 2.069 1.597 5.510 1.00 0.45 N ATOM 324 CA CYS A 24 1.097 1.412 4.425 1.00 0.43 C ATOM 325 C CYS A 24 1.856 1.215 3.117 1.00 0.34 C ATOM 326 O CYS A 24 3.040 1.539 3.073 1.00 0.41 O ATOM 327 CB CYS A 24 0.136 2.604 4.342 1.00 0.74 C ATOM 328 SG CYS A 24 -1.079 2.682 5.678 1.00 1.54 S ATOM 0 H CYS A 24 2.934 2.048 5.212 1.00 0.45 H new ATOM 0 HA CYS A 24 0.489 0.529 4.622 1.00 0.43 H new ATOM 0 HB2 CYS A 24 0.719 3.525 4.344 1.00 0.74 H new ATOM 0 HB3 CYS A 24 -0.392 2.563 3.389 1.00 0.74 H new ATOM 333 N TYR A 25 1.214 0.682 2.067 1.00 0.43 N ATOM 334 CA TYR A 25 1.919 0.229 0.871 1.00 0.48 C ATOM 335 C TYR A 25 1.177 0.506 -0.440 1.00 0.45 C ATOM 336 O TYR A 25 -0.041 0.716 -0.441 1.00 0.41 O ATOM 337 CB TYR A 25 2.270 -1.266 1.008 1.00 0.52 C ATOM 338 CG TYR A 25 1.123 -2.209 0.678 1.00 0.54 C ATOM 339 CD1 TYR A 25 0.878 -2.540 -0.664 1.00 2.16 C ATOM 340 CD2 TYR A 25 0.193 -2.587 1.662 1.00 1.70 C ATOM 341 CE1 TYR A 25 -0.384 -3.013 -1.049 1.00 2.33 C ATOM 342 CE2 TYR A 25 -0.971 -3.287 1.291 1.00 1.70 C ATOM 343 CZ TYR A 25 -1.294 -3.437 -0.067 1.00 1.06 C ATOM 344 OH TYR A 25 -2.475 -4.008 -0.438 1.00 1.42 O ATOM 0 H TYR A 25 0.203 0.556 2.028 1.00 0.43 H new ATOM 0 HA TYR A 25 2.832 0.820 0.807 1.00 0.48 H new ATOM 0 HB2 TYR A 25 3.111 -1.492 0.352 1.00 0.52 H new ATOM 0 HB3 TYR A 25 2.601 -1.458 2.029 1.00 0.52 H new ATOM 0 HD1 TYR A 25 1.661 -2.430 -1.399 1.00 2.16 H new ATOM 0 HD2 TYR A 25 0.371 -2.341 2.699 1.00 1.70 H new ATOM 0 HE1 TYR A 25 -0.655 -3.051 -2.094 1.00 2.33 H new ATOM 0 HE2 TYR A 25 -1.614 -3.708 2.050 1.00 1.70 H new ATOM 0 HH TYR A 25 -2.684 -3.756 -1.362 1.00 1.42 H new ATOM 354 N LYS A 26 1.958 0.461 -1.535 1.00 0.50 N ATOM 355 CA LYS A 26 1.564 0.404 -2.937 1.00 0.43 C ATOM 356 C LYS A 26 2.140 -0.905 -3.514 1.00 0.33 C ATOM 357 O LYS A 26 3.359 -1.049 -3.559 1.00 0.57 O ATOM 358 CB LYS A 26 2.165 1.615 -3.683 1.00 0.58 C ATOM 359 CG LYS A 26 1.726 1.670 -5.160 1.00 1.07 C ATOM 360 CD LYS A 26 2.745 2.363 -6.084 1.00 1.65 C ATOM 361 CE LYS A 26 2.955 3.863 -5.836 1.00 1.66 C ATOM 362 NZ LYS A 26 1.759 4.712 -6.025 1.00 2.03 N ATOM 0 H LYS A 26 2.974 0.464 -1.441 1.00 0.50 H new ATOM 0 HA LYS A 26 0.480 0.431 -3.047 1.00 0.43 H new ATOM 0 HB2 LYS A 26 1.862 2.534 -3.182 1.00 0.58 H new ATOM 0 HB3 LYS A 26 3.253 1.567 -3.631 1.00 0.58 H new ATOM 0 HG2 LYS A 26 1.557 0.654 -5.518 1.00 1.07 H new ATOM 0 HG3 LYS A 26 0.773 2.194 -5.227 1.00 1.07 H new ATOM 0 HD2 LYS A 26 3.705 1.858 -5.979 1.00 1.65 H new ATOM 0 HD3 LYS A 26 2.424 2.226 -7.117 1.00 1.65 H new ATOM 0 HE2 LYS A 26 3.318 3.998 -4.817 1.00 1.66 H new ATOM 0 HE3 LYS A 26 3.740 4.218 -6.504 1.00 1.66 H new ATOM 0 HZ1 LYS A 26 2.052 5.660 -6.338 1.00 2.03 H new ATOM 0 HZ2 LYS A 26 1.141 4.286 -6.745 1.00 2.03 H new ATOM 0 HZ3 LYS A 26 1.242 4.789 -5.126 1.00 2.03 H new ATOM 376 N LYS A 27 1.291 -1.838 -3.961 1.00 0.38 N ATOM 377 CA LYS A 27 1.631 -2.922 -4.880 1.00 0.35 C ATOM 378 C LYS A 27 1.502 -2.381 -6.306 1.00 0.48 C ATOM 379 O LYS A 27 0.630 -1.550 -6.560 1.00 0.77 O ATOM 380 CB LYS A 27 0.654 -4.105 -4.738 1.00 0.72 C ATOM 381 CG LYS A 27 1.002 -5.115 -3.638 1.00 1.33 C ATOM 382 CD LYS A 27 0.334 -6.482 -3.875 1.00 1.37 C ATOM 383 CE LYS A 27 -1.194 -6.463 -4.052 1.00 2.37 C ATOM 384 NZ LYS A 27 -1.920 -6.020 -2.846 1.00 3.53 N ATOM 0 H LYS A 27 0.311 -1.856 -3.679 1.00 0.38 H new ATOM 0 HA LYS A 27 2.640 -3.269 -4.657 1.00 0.35 H new ATOM 0 HB2 LYS A 27 -0.343 -3.710 -4.543 1.00 0.72 H new ATOM 0 HB3 LYS A 27 0.607 -4.632 -5.691 1.00 0.72 H new ATOM 0 HG2 LYS A 27 2.083 -5.243 -3.593 1.00 1.33 H new ATOM 0 HG3 LYS A 27 0.687 -4.721 -2.672 1.00 1.33 H new ATOM 0 HD2 LYS A 27 0.777 -6.932 -4.763 1.00 1.37 H new ATOM 0 HD3 LYS A 27 0.575 -7.133 -3.034 1.00 1.37 H new ATOM 0 HE2 LYS A 27 -1.448 -5.804 -4.882 1.00 2.37 H new ATOM 0 HE3 LYS A 27 -1.533 -7.463 -4.324 1.00 2.37 H new ATOM 0 HZ1 LYS A 27 -2.926 -6.267 -2.936 1.00 3.53 H new ATOM 0 HZ2 LYS A 27 -1.522 -6.491 -2.009 1.00 3.53 H new ATOM 0 HZ3 LYS A 27 -1.824 -4.990 -2.742 1.00 3.53 H new ATOM 398 N TYR A 28 2.325 -2.852 -7.246 1.00 0.42 N ATOM 399 CA TYR A 28 2.216 -2.489 -8.637 1.00 0.49 C ATOM 400 C TYR A 28 2.736 -3.604 -9.538 1.00 0.47 C ATOM 401 O TYR A 28 3.746 -4.238 -9.234 1.00 0.53 O ATOM 402 CB TYR A 28 2.989 -1.201 -8.871 1.00 0.63 C ATOM 403 CG TYR A 28 4.399 -1.171 -8.317 1.00 0.68 C ATOM 404 CD1 TYR A 28 5.483 -1.620 -9.094 1.00 1.93 C ATOM 405 CD2 TYR A 28 4.622 -0.700 -7.012 1.00 1.65 C ATOM 406 CE1 TYR A 28 6.777 -1.643 -8.545 1.00 2.08 C ATOM 407 CE2 TYR A 28 5.921 -0.683 -6.482 1.00 1.71 C ATOM 408 CZ TYR A 28 6.988 -1.216 -7.224 1.00 1.16 C ATOM 409 OH TYR A 28 8.194 -1.441 -6.632 1.00 1.59 O ATOM 0 H TYR A 28 3.087 -3.500 -7.049 1.00 0.42 H new ATOM 0 HA TYR A 28 1.166 -2.335 -8.887 1.00 0.49 H new ATOM 0 HB2 TYR A 28 3.036 -1.017 -9.944 1.00 0.63 H new ATOM 0 HB3 TYR A 28 2.428 -0.377 -8.431 1.00 0.63 H new ATOM 0 HD1 TYR A 28 5.321 -1.946 -10.111 1.00 1.93 H new ATOM 0 HD2 TYR A 28 3.792 -0.350 -6.416 1.00 1.65 H new ATOM 0 HE1 TYR A 28 7.609 -1.989 -9.140 1.00 2.08 H new ATOM 0 HE2 TYR A 28 6.100 -0.260 -5.504 1.00 1.71 H new ATOM 0 HH TYR A 28 8.054 -1.755 -5.714 1.00 1.59 H new ATOM 419 N TRP A 29 2.045 -3.828 -10.654 1.00 0.48 N ATOM 420 CA TRP A 29 2.457 -4.740 -11.697 1.00 0.52 C ATOM 421 C TRP A 29 1.862 -4.259 -13.017 1.00 0.60 C ATOM 422 O TRP A 29 1.128 -3.271 -13.045 1.00 0.87 O ATOM 423 CB TRP A 29 2.047 -6.166 -11.329 1.00 0.57 C ATOM 424 CG TRP A 29 0.586 -6.467 -11.191 1.00 0.61 C ATOM 425 CD1 TRP A 29 -0.129 -7.212 -12.063 1.00 0.73 C ATOM 426 CD2 TRP A 29 -0.335 -6.125 -10.107 1.00 0.66 C ATOM 427 NE1 TRP A 29 -1.419 -7.354 -11.601 1.00 0.85 N ATOM 428 CE2 TRP A 29 -1.604 -6.710 -10.396 1.00 0.79 C ATOM 429 CE3 TRP A 29 -0.228 -5.408 -8.894 1.00 0.72 C ATOM 430 CZ2 TRP A 29 -2.705 -6.578 -9.537 1.00 0.91 C ATOM 431 CZ3 TRP A 29 -1.344 -5.211 -8.062 1.00 0.88 C ATOM 432 CH2 TRP A 29 -2.577 -5.806 -8.371 1.00 0.94 C ATOM 0 H TRP A 29 1.160 -3.363 -10.855 1.00 0.48 H new ATOM 0 HA TRP A 29 3.541 -4.755 -11.809 1.00 0.52 H new ATOM 0 HB2 TRP A 29 2.455 -6.836 -12.086 1.00 0.57 H new ATOM 0 HB3 TRP A 29 2.530 -6.419 -10.385 1.00 0.57 H new ATOM 0 HD1 TRP A 29 0.253 -7.632 -12.982 1.00 0.73 H new ATOM 0 HE1 TRP A 29 -2.148 -7.872 -12.091 1.00 0.85 H new ATOM 0 HE3 TRP A 29 0.729 -5.004 -8.600 1.00 0.72 H new ATOM 0 HZ2 TRP A 29 -3.641 -7.065 -9.770 1.00 0.91 H new ATOM 0 HZ3 TRP A 29 -1.252 -4.597 -7.178 1.00 0.88 H new ATOM 0 HH2 TRP A 29 -3.424 -5.671 -7.715 1.00 0.94 H new ATOM 443 N ARG A 30 2.207 -4.906 -14.127 1.00 0.62 N ATOM 444 CA ARG A 30 1.773 -4.512 -15.454 1.00 0.74 C ATOM 445 C ARG A 30 1.801 -5.753 -16.320 1.00 1.27 C ATOM 446 O ARG A 30 2.625 -6.638 -16.091 1.00 1.98 O ATOM 447 CB ARG A 30 2.709 -3.424 -15.999 1.00 1.71 C ATOM 448 CG ARG A 30 2.479 -2.997 -17.457 1.00 2.26 C ATOM 449 CD ARG A 30 3.084 -3.954 -18.503 1.00 3.03 C ATOM 450 NE ARG A 30 4.090 -3.301 -19.353 1.00 3.72 N ATOM 451 CZ ARG A 30 5.399 -3.193 -19.073 1.00 4.07 C ATOM 452 NH1 ARG A 30 5.873 -3.622 -17.898 1.00 3.84 N ATOM 453 NH2 ARG A 30 6.229 -2.653 -19.973 1.00 5.21 N ATOM 0 H ARG A 30 2.806 -5.732 -14.124 1.00 0.62 H new ATOM 0 HA ARG A 30 0.766 -4.096 -15.440 1.00 0.74 H new ATOM 0 HB2 ARG A 30 2.615 -2.542 -15.365 1.00 1.71 H new ATOM 0 HB3 ARG A 30 3.736 -3.777 -15.904 1.00 1.71 H new ATOM 0 HG2 ARG A 30 1.407 -2.915 -17.634 1.00 2.26 H new ATOM 0 HG3 ARG A 30 2.903 -2.003 -17.603 1.00 2.26 H new ATOM 0 HD2 ARG A 30 3.540 -4.802 -17.993 1.00 3.03 H new ATOM 0 HD3 ARG A 30 2.286 -4.351 -19.131 1.00 3.03 H new ATOM 0 HE ARG A 30 3.766 -2.895 -20.231 1.00 3.72 H new ATOM 0 HH11 ARG A 30 5.240 -4.033 -17.212 1.00 3.84 H new ATOM 0 HH12 ARG A 30 6.868 -3.539 -17.688 1.00 3.84 H new ATOM 0 HH21 ARG A 30 5.867 -2.325 -20.868 1.00 5.21 H new ATOM 0 HH22 ARG A 30 7.224 -2.569 -19.764 1.00 5.21 H new ATOM 528 N THR A 35 -0.727 -0.369 -16.245 1.00 1.11 N ATOM 529 CA THR A 35 -0.217 -0.904 -14.995 1.00 0.85 C ATOM 530 C THR A 35 -1.355 -1.009 -13.979 1.00 0.72 C ATOM 531 O THR A 35 -2.203 -0.119 -13.891 1.00 0.87 O ATOM 532 CB THR A 35 0.961 -0.044 -14.509 1.00 1.07 C ATOM 533 OG1 THR A 35 1.572 -0.588 -13.361 1.00 1.90 O ATOM 534 CG2 THR A 35 0.593 1.406 -14.181 1.00 1.68 C ATOM 0 HA THR A 35 0.170 -1.913 -15.136 1.00 0.85 H new ATOM 0 HB THR A 35 1.644 -0.046 -15.358 1.00 1.07 H new ATOM 0 HG1 THR A 35 1.308 -1.527 -13.264 1.00 1.90 H new ATOM 0 HG21 THR A 35 1.482 1.940 -13.846 1.00 1.68 H new ATOM 0 HG22 THR A 35 0.193 1.890 -15.072 1.00 1.68 H new ATOM 0 HG23 THR A 35 -0.158 1.421 -13.391 1.00 1.68 H new ATOM 542 N ILE A 36 -1.383 -2.109 -13.229 1.00 0.59 N ATOM 543 CA ILE A 36 -2.328 -2.334 -12.153 1.00 0.53 C ATOM 544 C ILE A 36 -1.578 -2.006 -10.863 1.00 0.49 C ATOM 545 O ILE A 36 -0.648 -2.715 -10.481 1.00 0.60 O ATOM 546 CB ILE A 36 -2.875 -3.772 -12.197 1.00 0.61 C ATOM 547 CG1 ILE A 36 -3.458 -4.083 -13.590 1.00 1.13 C ATOM 548 CG2 ILE A 36 -3.963 -3.927 -11.122 1.00 0.90 C ATOM 549 CD1 ILE A 36 -3.982 -5.516 -13.725 1.00 1.92 C ATOM 0 H ILE A 36 -0.731 -2.883 -13.361 1.00 0.59 H new ATOM 0 HA ILE A 36 -3.211 -1.701 -12.235 1.00 0.53 H new ATOM 0 HB ILE A 36 -2.064 -4.474 -12.002 1.00 0.61 H new ATOM 0 HG12 ILE A 36 -4.270 -3.386 -13.800 1.00 1.13 H new ATOM 0 HG13 ILE A 36 -2.689 -3.913 -14.344 1.00 1.13 H new ATOM 0 HG21 ILE A 36 -4.356 -4.943 -11.146 1.00 0.90 H new ATOM 0 HG22 ILE A 36 -3.535 -3.727 -10.140 1.00 0.90 H new ATOM 0 HG23 ILE A 36 -4.770 -3.221 -11.317 1.00 0.90 H new ATOM 0 HD11 ILE A 36 -4.378 -5.666 -14.730 1.00 1.92 H new ATOM 0 HD12 ILE A 36 -3.168 -6.219 -13.547 1.00 1.92 H new ATOM 0 HD13 ILE A 36 -4.773 -5.684 -12.995 1.00 1.92 H new ATOM 561 N ILE A 37 -1.960 -0.894 -10.238 1.00 0.64 N ATOM 562 CA ILE A 37 -1.479 -0.424 -8.957 1.00 0.66 C ATOM 563 C ILE A 37 -2.571 -0.784 -7.948 1.00 0.61 C ATOM 564 O ILE A 37 -3.750 -0.644 -8.266 1.00 0.87 O ATOM 565 CB ILE A 37 -1.233 1.101 -9.019 1.00 1.02 C ATOM 566 CG1 ILE A 37 -0.488 1.558 -10.292 1.00 1.00 C ATOM 567 CG2 ILE A 37 -0.416 1.545 -7.793 1.00 1.54 C ATOM 568 CD1 ILE A 37 0.890 0.925 -10.492 1.00 1.62 C ATOM 0 H ILE A 37 -2.654 -0.266 -10.643 1.00 0.64 H new ATOM 0 HA ILE A 37 -0.531 -0.880 -8.673 1.00 0.66 H new ATOM 0 HB ILE A 37 -2.219 1.565 -9.033 1.00 1.02 H new ATOM 0 HG12 ILE A 37 -1.107 1.329 -11.160 1.00 1.00 H new ATOM 0 HG13 ILE A 37 -0.373 2.641 -10.259 1.00 1.00 H new ATOM 0 HG21 ILE A 37 -0.245 2.620 -7.840 1.00 1.54 H new ATOM 0 HG22 ILE A 37 -0.966 1.305 -6.883 1.00 1.54 H new ATOM 0 HG23 ILE A 37 0.542 1.025 -7.786 1.00 1.54 H new ATOM 0 HD11 ILE A 37 1.336 1.306 -11.411 1.00 1.62 H new ATOM 0 HD12 ILE A 37 1.531 1.175 -9.647 1.00 1.62 H new ATOM 0 HD13 ILE A 37 0.786 -0.158 -10.561 1.00 1.62 H new ATOM 580 N GLU A 38 -2.214 -1.258 -6.755 1.00 0.47 N ATOM 581 CA GLU A 38 -3.152 -1.531 -5.671 1.00 0.50 C ATOM 582 C GLU A 38 -2.454 -1.125 -4.379 1.00 0.33 C ATOM 583 O GLU A 38 -1.242 -0.937 -4.388 1.00 0.44 O ATOM 584 CB GLU A 38 -3.635 -2.987 -5.749 1.00 0.82 C ATOM 585 CG GLU A 38 -4.655 -3.379 -4.668 1.00 1.15 C ATOM 586 CD GLU A 38 -3.992 -4.147 -3.532 1.00 1.90 C ATOM 587 OE1 GLU A 38 -2.959 -3.676 -2.999 1.00 3.29 O ATOM 588 OE2 GLU A 38 -4.372 -5.313 -3.295 1.00 2.73 O ATOM 0 H GLU A 38 -1.246 -1.466 -6.512 1.00 0.47 H new ATOM 0 HA GLU A 38 -4.073 -0.952 -5.735 1.00 0.50 H new ATOM 0 HB2 GLU A 38 -4.080 -3.157 -6.729 1.00 0.82 H new ATOM 0 HB3 GLU A 38 -2.771 -3.648 -5.672 1.00 0.82 H new ATOM 0 HG2 GLU A 38 -5.132 -2.482 -4.273 1.00 1.15 H new ATOM 0 HG3 GLU A 38 -5.442 -3.989 -5.112 1.00 1.15 H new ATOM 595 N ARG A 39 -3.198 -0.847 -3.310 1.00 0.44 N ATOM 596 CA ARG A 39 -2.665 -0.259 -2.113 1.00 0.46 C ATOM 597 C ARG A 39 -3.356 -0.852 -0.900 1.00 0.51 C ATOM 598 O ARG A 39 -4.447 -1.407 -1.019 1.00 0.70 O ATOM 599 CB ARG A 39 -2.974 1.232 -2.154 1.00 0.64 C ATOM 600 CG ARG A 39 -2.610 1.888 -3.487 1.00 1.11 C ATOM 601 CD ARG A 39 -2.632 3.411 -3.349 1.00 0.96 C ATOM 602 NE ARG A 39 -3.285 4.057 -4.480 1.00 1.58 N ATOM 603 CZ ARG A 39 -2.914 3.849 -5.747 1.00 1.67 C ATOM 604 NH1 ARG A 39 -1.629 3.896 -6.076 1.00 1.87 N ATOM 605 NH2 ARG A 39 -3.842 3.584 -6.667 1.00 3.35 N ATOM 0 H ARG A 39 -4.200 -1.032 -3.264 1.00 0.44 H new ATOM 0 HA ARG A 39 -1.593 -0.445 -2.050 1.00 0.46 H new ATOM 0 HB2 ARG A 39 -4.036 1.381 -1.961 1.00 0.64 H new ATOM 0 HB3 ARG A 39 -2.431 1.731 -1.351 1.00 0.64 H new ATOM 0 HG2 ARG A 39 -1.621 1.559 -3.805 1.00 1.11 H new ATOM 0 HG3 ARG A 39 -3.313 1.575 -4.259 1.00 1.11 H new ATOM 0 HD2 ARG A 39 -3.149 3.683 -2.429 1.00 0.96 H new ATOM 0 HD3 ARG A 39 -1.610 3.781 -3.262 1.00 0.96 H new ATOM 0 HE ARG A 39 -4.059 4.696 -4.297 1.00 1.58 H new ATOM 0 HH11 ARG A 39 -0.927 4.091 -5.362 1.00 1.87 H new ATOM 0 HH12 ARG A 39 -1.344 3.738 -7.042 1.00 1.87 H new ATOM 0 HH21 ARG A 39 -4.826 3.541 -6.401 1.00 3.35 H new ATOM 0 HH22 ARG A 39 -3.568 3.424 -7.636 1.00 3.35 H new ATOM 619 N GLY A 40 -2.760 -0.661 0.274 1.00 0.47 N ATOM 620 CA GLY A 40 -3.414 -0.988 1.522 1.00 0.51 C ATOM 621 C GLY A 40 -2.502 -0.636 2.685 1.00 0.44 C ATOM 622 O GLY A 40 -1.482 0.030 2.506 1.00 0.40 O ATOM 0 H GLY A 40 -1.820 -0.279 0.379 1.00 0.47 H new ATOM 0 HA2 GLY A 40 -4.353 -0.442 1.606 1.00 0.51 H new ATOM 0 HA3 GLY A 40 -3.659 -2.050 1.548 1.00 0.51 H new ATOM 626 N CYS A 41 -2.896 -1.069 3.879 1.00 0.50 N ATOM 627 CA CYS A 41 -2.242 -0.773 5.133 1.00 0.40 C ATOM 628 C CYS A 41 -1.306 -1.920 5.516 1.00 0.44 C ATOM 629 O CYS A 41 -1.461 -3.036 5.023 1.00 0.61 O ATOM 630 CB CYS A 41 -3.353 -0.512 6.148 1.00 0.44 C ATOM 631 SG CYS A 41 -3.928 -1.915 7.109 1.00 1.22 S ATOM 0 H CYS A 41 -3.718 -1.662 3.995 1.00 0.50 H new ATOM 0 HA CYS A 41 -1.603 0.109 5.080 1.00 0.40 H new ATOM 0 HB2 CYS A 41 -3.005 0.253 6.842 1.00 0.44 H new ATOM 0 HB3 CYS A 41 -4.207 -0.094 5.615 1.00 0.44 H new ATOM 636 N GLY A 42 -0.308 -1.640 6.353 1.00 0.45 N ATOM 637 CA GLY A 42 0.738 -2.595 6.696 1.00 0.59 C ATOM 638 C GLY A 42 1.837 -2.629 5.633 1.00 0.54 C ATOM 639 O GLY A 42 1.891 -1.771 4.752 1.00 0.60 O ATOM 0 H GLY A 42 -0.204 -0.736 6.814 1.00 0.45 H new ATOM 0 HA2 GLY A 42 1.171 -2.331 7.661 1.00 0.59 H new ATOM 0 HA3 GLY A 42 0.304 -3.589 6.804 1.00 0.59 H new ATOM 643 N CYS A 43 2.748 -3.603 5.743 1.00 0.48 N ATOM 644 CA CYS A 43 3.867 -3.786 4.818 1.00 0.44 C ATOM 645 C CYS A 43 4.212 -5.276 4.673 1.00 0.50 C ATOM 646 O CYS A 43 5.248 -5.721 5.161 1.00 0.59 O ATOM 647 CB CYS A 43 5.073 -2.963 5.295 1.00 0.39 C ATOM 648 SG CYS A 43 6.504 -3.102 4.195 1.00 0.89 S ATOM 0 H CYS A 43 2.726 -4.297 6.491 1.00 0.48 H new ATOM 0 HA CYS A 43 3.582 -3.426 3.830 1.00 0.44 H new ATOM 0 HB2 CYS A 43 4.783 -1.915 5.374 1.00 0.39 H new ATOM 0 HB3 CYS A 43 5.357 -3.291 6.295 1.00 0.39 H new ATOM 653 N PRO A 44 3.345 -6.077 4.032 1.00 0.57 N ATOM 654 CA PRO A 44 3.574 -7.504 3.843 1.00 0.65 C ATOM 655 C PRO A 44 4.566 -7.743 2.699 1.00 0.66 C ATOM 656 O PRO A 44 4.763 -6.866 1.860 1.00 0.62 O ATOM 657 CB PRO A 44 2.194 -8.071 3.498 1.00 0.78 C ATOM 658 CG PRO A 44 1.551 -6.921 2.721 1.00 0.80 C ATOM 659 CD PRO A 44 2.069 -5.682 3.455 1.00 0.66 C ATOM 0 HA PRO A 44 4.005 -7.978 4.725 1.00 0.65 H new ATOM 0 HB2 PRO A 44 2.266 -8.977 2.897 1.00 0.78 H new ATOM 0 HB3 PRO A 44 1.625 -8.326 4.392 1.00 0.78 H new ATOM 0 HG2 PRO A 44 1.850 -6.924 1.673 1.00 0.80 H new ATOM 0 HG3 PRO A 44 0.463 -6.978 2.742 1.00 0.80 H new ATOM 0 HD2 PRO A 44 2.191 -4.843 2.770 1.00 0.66 H new ATOM 0 HD3 PRO A 44 1.370 -5.363 4.229 1.00 0.66 H new ATOM 667 N LYS A 45 5.158 -8.945 2.628 1.00 0.86 N ATOM 668 CA LYS A 45 5.974 -9.333 1.483 1.00 0.85 C ATOM 669 C LYS A 45 5.134 -10.067 0.448 1.00 1.05 C ATOM 670 O LYS A 45 4.325 -10.957 0.733 1.00 1.73 O ATOM 671 CB LYS A 45 7.177 -10.175 1.891 1.00 1.10 C ATOM 672 CG LYS A 45 8.172 -10.569 0.783 1.00 1.22 C ATOM 673 CD LYS A 45 8.892 -9.400 0.084 1.00 2.71 C ATOM 674 CE LYS A 45 9.652 -8.444 1.018 1.00 3.86 C ATOM 675 NZ LYS A 45 10.718 -9.118 1.789 1.00 4.04 N ATOM 0 H LYS A 45 5.083 -9.659 3.352 1.00 0.86 H new ATOM 0 HA LYS A 45 6.359 -8.415 1.038 1.00 0.85 H new ATOM 0 HB2 LYS A 45 7.726 -9.629 2.659 1.00 1.10 H new ATOM 0 HB3 LYS A 45 6.807 -11.090 2.353 1.00 1.10 H new ATOM 0 HG2 LYS A 45 8.925 -11.229 1.214 1.00 1.22 H new ATOM 0 HG3 LYS A 45 7.637 -11.145 0.028 1.00 1.22 H new ATOM 0 HD2 LYS A 45 9.596 -9.810 -0.641 1.00 2.71 H new ATOM 0 HD3 LYS A 45 8.156 -8.825 -0.477 1.00 2.71 H new ATOM 0 HE2 LYS A 45 10.091 -7.640 0.427 1.00 3.86 H new ATOM 0 HE3 LYS A 45 8.947 -7.983 1.710 1.00 3.86 H new ATOM 0 HZ1 LYS A 45 11.195 -8.425 2.400 1.00 4.04 H new ATOM 0 HZ2 LYS A 45 10.301 -9.868 2.376 1.00 4.04 H new ATOM 0 HZ3 LYS A 45 11.409 -9.536 1.134 1.00 4.04 H new ATOM 689 N VAL A 46 5.429 -9.704 -0.785 1.00 0.71 N ATOM 690 CA VAL A 46 4.762 -10.152 -1.996 1.00 0.77 C ATOM 691 C VAL A 46 5.713 -11.018 -2.813 1.00 0.84 C ATOM 692 O VAL A 46 6.880 -11.175 -2.454 1.00 0.92 O ATOM 693 CB VAL A 46 4.190 -8.965 -2.784 1.00 0.73 C ATOM 694 CG1 VAL A 46 3.255 -8.138 -1.893 1.00 1.10 C ATOM 695 CG2 VAL A 46 5.280 -8.073 -3.383 1.00 0.57 C ATOM 0 H VAL A 46 6.186 -9.049 -0.982 1.00 0.71 H new ATOM 0 HA VAL A 46 3.904 -10.772 -1.735 1.00 0.77 H new ATOM 0 HB VAL A 46 3.625 -9.380 -3.619 1.00 0.73 H new ATOM 0 HG11 VAL A 46 2.856 -7.299 -2.464 1.00 1.10 H new ATOM 0 HG12 VAL A 46 2.433 -8.765 -1.547 1.00 1.10 H new ATOM 0 HG13 VAL A 46 3.810 -7.761 -1.034 1.00 1.10 H new ATOM 0 HG21 VAL A 46 4.818 -7.250 -3.929 1.00 0.57 H new ATOM 0 HG22 VAL A 46 5.903 -7.673 -2.583 1.00 0.57 H new ATOM 0 HG23 VAL A 46 5.896 -8.659 -4.064 1.00 0.57 H new ATOM 705 N LYS A 47 5.172 -11.655 -3.849 1.00 0.92 N ATOM 706 CA LYS A 47 5.828 -12.718 -4.595 1.00 1.01 C ATOM 707 C LYS A 47 6.349 -12.111 -5.909 1.00 0.67 C ATOM 708 O LYS A 47 5.856 -11.058 -6.316 1.00 0.74 O ATOM 709 CB LYS A 47 4.840 -13.890 -4.776 1.00 1.55 C ATOM 710 CG LYS A 47 3.779 -14.034 -3.662 1.00 2.42 C ATOM 711 CD LYS A 47 4.334 -14.160 -2.226 1.00 4.20 C ATOM 712 CE LYS A 47 3.217 -13.923 -1.189 1.00 5.35 C ATOM 713 NZ LYS A 47 3.726 -13.544 0.151 1.00 7.07 N ATOM 0 H LYS A 47 4.239 -11.437 -4.200 1.00 0.92 H new ATOM 0 HA LYS A 47 6.687 -13.136 -4.071 1.00 1.01 H new ATOM 0 HB2 LYS A 47 4.327 -13.768 -5.730 1.00 1.55 H new ATOM 0 HB3 LYS A 47 5.409 -14.818 -4.836 1.00 1.55 H new ATOM 0 HG2 LYS A 47 3.116 -13.170 -3.702 1.00 2.42 H new ATOM 0 HG3 LYS A 47 3.170 -14.913 -3.876 1.00 2.42 H new ATOM 0 HD2 LYS A 47 4.766 -15.150 -2.083 1.00 4.20 H new ATOM 0 HD3 LYS A 47 5.136 -13.438 -2.076 1.00 4.20 H new ATOM 0 HE2 LYS A 47 2.555 -13.138 -1.553 1.00 5.35 H new ATOM 0 HE3 LYS A 47 2.618 -14.829 -1.099 1.00 5.35 H new ATOM 0 HZ1 LYS A 47 3.093 -13.924 0.883 1.00 7.07 H new ATOM 0 HZ2 LYS A 47 4.681 -13.934 0.283 1.00 7.07 H new ATOM 0 HZ3 LYS A 47 3.762 -12.507 0.228 1.00 7.07 H new ATOM 727 N PRO A 48 7.378 -12.700 -6.540 1.00 0.76 N ATOM 728 CA PRO A 48 8.148 -12.025 -7.574 1.00 0.72 C ATOM 729 C PRO A 48 7.301 -11.633 -8.788 1.00 0.64 C ATOM 730 O PRO A 48 6.266 -12.231 -9.069 1.00 0.71 O ATOM 731 CB PRO A 48 9.306 -12.968 -7.925 1.00 0.97 C ATOM 732 CG PRO A 48 8.826 -14.337 -7.442 1.00 1.08 C ATOM 733 CD PRO A 48 7.958 -13.996 -6.232 1.00 1.12 C ATOM 0 HA PRO A 48 8.528 -11.070 -7.213 1.00 0.72 H new ATOM 0 HB2 PRO A 48 9.508 -12.971 -8.996 1.00 0.97 H new ATOM 0 HB3 PRO A 48 10.229 -12.670 -7.427 1.00 0.97 H new ATOM 0 HG2 PRO A 48 8.257 -14.859 -8.212 1.00 1.08 H new ATOM 0 HG3 PRO A 48 9.660 -14.983 -7.170 1.00 1.08 H new ATOM 0 HD2 PRO A 48 7.184 -14.748 -6.077 1.00 1.12 H new ATOM 0 HD3 PRO A 48 8.552 -13.956 -5.319 1.00 1.12 H new ATOM 741 N GLY A 49 7.737 -10.582 -9.487 1.00 0.68 N ATOM 742 CA GLY A 49 7.084 -9.980 -10.620 1.00 0.74 C ATOM 743 C GLY A 49 6.135 -8.877 -10.164 1.00 0.64 C ATOM 744 O GLY A 49 6.131 -7.785 -10.726 1.00 1.25 O ATOM 0 H GLY A 49 8.610 -10.110 -9.251 1.00 0.68 H new ATOM 0 HA2 GLY A 49 7.829 -9.569 -11.301 1.00 0.74 H new ATOM 0 HA3 GLY A 49 6.531 -10.738 -11.174 1.00 0.74 H new ATOM 748 N VAL A 50 5.360 -9.150 -9.114 1.00 0.98 N ATOM 749 CA VAL A 50 4.464 -8.172 -8.521 1.00 0.94 C ATOM 750 C VAL A 50 5.297 -7.243 -7.639 1.00 0.90 C ATOM 751 O VAL A 50 5.768 -7.651 -6.579 1.00 1.06 O ATOM 752 CB VAL A 50 3.326 -8.870 -7.757 1.00 0.98 C ATOM 753 CG1 VAL A 50 2.312 -7.844 -7.241 1.00 1.02 C ATOM 754 CG2 VAL A 50 2.596 -9.868 -8.666 1.00 1.04 C ATOM 0 H VAL A 50 5.340 -10.060 -8.654 1.00 0.98 H new ATOM 0 HA VAL A 50 3.977 -7.573 -9.290 1.00 0.94 H new ATOM 0 HB VAL A 50 3.771 -9.400 -6.915 1.00 0.98 H new ATOM 0 HG11 VAL A 50 1.515 -8.358 -6.704 1.00 1.02 H new ATOM 0 HG12 VAL A 50 2.811 -7.146 -6.569 1.00 1.02 H new ATOM 0 HG13 VAL A 50 1.887 -7.297 -8.083 1.00 1.02 H new ATOM 0 HG21 VAL A 50 1.795 -10.351 -8.107 1.00 1.04 H new ATOM 0 HG22 VAL A 50 2.174 -9.340 -9.521 1.00 1.04 H new ATOM 0 HG23 VAL A 50 3.300 -10.623 -9.017 1.00 1.04 H new ATOM 764 N GLY A 51 5.522 -6.003 -8.080 1.00 0.77 N ATOM 765 CA GLY A 51 6.324 -5.046 -7.359 1.00 0.76 C ATOM 766 C GLY A 51 5.561 -4.454 -6.185 1.00 0.54 C ATOM 767 O GLY A 51 4.335 -4.556 -6.093 1.00 0.50 O ATOM 0 H GLY A 51 5.144 -5.644 -8.957 1.00 0.77 H new ATOM 0 HA2 GLY A 51 7.232 -5.529 -6.998 1.00 0.76 H new ATOM 0 HA3 GLY A 51 6.634 -4.247 -8.033 1.00 0.76 H new ATOM 771 N ILE A 52 6.305 -3.802 -5.295 1.00 0.48 N ATOM 772 CA ILE A 52 5.775 -3.220 -4.072 1.00 0.34 C ATOM 773 C ILE A 52 6.647 -2.056 -3.610 1.00 0.33 C ATOM 774 O ILE A 52 7.825 -1.973 -3.964 1.00 0.47 O ATOM 775 CB ILE A 52 5.626 -4.298 -2.977 1.00 0.61 C ATOM 776 CG1 ILE A 52 5.005 -3.715 -1.694 1.00 0.79 C ATOM 777 CG2 ILE A 52 6.976 -4.967 -2.668 1.00 0.82 C ATOM 778 CD1 ILE A 52 4.336 -4.775 -0.820 1.00 1.71 C ATOM 0 H ILE A 52 7.309 -3.663 -5.408 1.00 0.48 H new ATOM 0 HA ILE A 52 4.781 -2.822 -4.275 1.00 0.34 H new ATOM 0 HB ILE A 52 4.948 -5.060 -3.362 1.00 0.61 H new ATOM 0 HG12 ILE A 52 5.781 -3.213 -1.117 1.00 0.79 H new ATOM 0 HG13 ILE A 52 4.269 -2.958 -1.965 1.00 0.79 H new ATOM 0 HG21 ILE A 52 6.839 -5.721 -1.893 1.00 0.82 H new ATOM 0 HG22 ILE A 52 7.363 -5.440 -3.571 1.00 0.82 H new ATOM 0 HG23 ILE A 52 7.684 -4.214 -2.321 1.00 0.82 H new ATOM 0 HD11 ILE A 52 3.917 -4.303 0.069 1.00 1.71 H new ATOM 0 HD12 ILE A 52 3.539 -5.260 -1.383 1.00 1.71 H new ATOM 0 HD13 ILE A 52 5.074 -5.519 -0.522 1.00 1.71 H new ATOM 790 N HIS A 53 6.064 -1.148 -2.828 1.00 0.29 N ATOM 791 CA HIS A 53 6.787 -0.246 -1.955 1.00 0.28 C ATOM 792 C HIS A 53 5.900 0.039 -0.751 1.00 0.30 C ATOM 793 O HIS A 53 4.710 0.272 -0.942 1.00 0.57 O ATOM 794 CB HIS A 53 7.105 1.059 -2.686 1.00 0.40 C ATOM 795 CG HIS A 53 8.100 1.891 -1.917 1.00 1.09 C ATOM 796 ND1 HIS A 53 9.472 1.706 -1.923 1.00 2.51 N ATOM 797 CD2 HIS A 53 7.792 2.742 -0.892 1.00 2.11 C ATOM 798 CE1 HIS A 53 9.986 2.430 -0.909 1.00 2.85 C ATOM 799 NE2 HIS A 53 8.982 3.060 -0.267 1.00 2.60 N ATOM 0 H HIS A 53 5.053 -1.022 -2.789 1.00 0.29 H new ATOM 0 HA HIS A 53 7.729 -0.697 -1.643 1.00 0.28 H new ATOM 0 HB2 HIS A 53 7.503 0.836 -3.676 1.00 0.40 H new ATOM 0 HB3 HIS A 53 6.187 1.629 -2.832 1.00 0.40 H new ATOM 0 HD2 HIS A 53 6.808 3.097 -0.623 1.00 2.11 H new ATOM 0 HE1 HIS A 53 11.033 2.495 -0.652 1.00 2.85 H new ATOM 0 HE2 HIS A 53 9.084 3.670 0.544 1.00 2.60 H new ATOM 808 N CYS A 54 6.460 0.050 0.462 1.00 0.39 N ATOM 809 CA CYS A 54 5.762 0.474 1.666 1.00 0.40 C ATOM 810 C CYS A 54 6.440 1.676 2.303 1.00 0.36 C ATOM 811 O CYS A 54 7.600 1.969 2.009 1.00 0.54 O ATOM 812 CB CYS A 54 5.567 -0.696 2.621 1.00 0.82 C ATOM 813 SG CYS A 54 6.963 -1.141 3.667 1.00 1.81 S ATOM 0 H CYS A 54 7.423 -0.240 0.631 1.00 0.39 H new ATOM 0 HA CYS A 54 4.762 0.811 1.392 1.00 0.40 H new ATOM 0 HB2 CYS A 54 4.719 -0.468 3.267 1.00 0.82 H new ATOM 0 HB3 CYS A 54 5.293 -1.571 2.032 1.00 0.82 H new ATOM 818 N CYS A 55 5.666 2.435 3.075 1.00 0.34 N ATOM 819 CA CYS A 55 6.011 3.753 3.565 1.00 0.41 C ATOM 820 C CYS A 55 5.266 4.066 4.853 1.00 0.37 C ATOM 821 O CYS A 55 4.186 3.538 5.139 1.00 0.49 O ATOM 822 CB CYS A 55 5.756 4.825 2.503 1.00 0.52 C ATOM 823 SG CYS A 55 4.090 4.916 1.782 1.00 0.50 S ATOM 0 H CYS A 55 4.744 2.129 3.385 1.00 0.34 H new ATOM 0 HA CYS A 55 7.078 3.758 3.786 1.00 0.41 H new ATOM 0 HB2 CYS A 55 5.985 5.795 2.944 1.00 0.52 H new ATOM 0 HB3 CYS A 55 6.466 4.668 1.691 1.00 0.52 H new ATOM 828 N GLN A 56 5.908 4.921 5.649 1.00 0.48 N ATOM 829 CA GLN A 56 5.705 5.003 7.086 1.00 0.52 C ATOM 830 C GLN A 56 5.108 6.354 7.501 1.00 0.52 C ATOM 831 O GLN A 56 5.527 6.933 8.497 1.00 0.78 O ATOM 832 CB GLN A 56 7.040 4.729 7.801 1.00 0.72 C ATOM 833 CG GLN A 56 7.731 3.433 7.342 1.00 1.95 C ATOM 834 CD GLN A 56 6.812 2.216 7.397 1.00 3.06 C ATOM 835 OE1 GLN A 56 6.480 1.646 6.364 1.00 4.17 O ATOM 836 NE2 GLN A 56 6.370 1.829 8.590 1.00 4.02 N ATOM 0 H GLN A 56 6.597 5.588 5.301 1.00 0.48 H new ATOM 0 HA GLN A 56 4.980 4.245 7.383 1.00 0.52 H new ATOM 0 HB2 GLN A 56 7.713 5.569 7.630 1.00 0.72 H new ATOM 0 HB3 GLN A 56 6.863 4.675 8.875 1.00 0.72 H new ATOM 0 HG2 GLN A 56 8.093 3.562 6.322 1.00 1.95 H new ATOM 0 HG3 GLN A 56 8.604 3.251 7.969 1.00 1.95 H new ATOM 0 HE21 GLN A 56 6.667 2.326 9.430 1.00 4.02 H new ATOM 0 HE22 GLN A 56 5.734 1.035 8.665 1.00 4.02 H new ATOM 845 N SER A 57 4.122 6.858 6.752 1.00 0.44 N ATOM 846 CA SER A 57 3.456 8.120 7.083 1.00 0.43 C ATOM 847 C SER A 57 2.067 8.198 6.438 1.00 0.45 C ATOM 848 O SER A 57 1.835 7.595 5.386 1.00 0.68 O ATOM 849 CB SER A 57 4.348 9.300 6.676 1.00 0.62 C ATOM 850 OG SER A 57 5.032 9.021 5.468 1.00 1.20 O ATOM 0 H SER A 57 3.767 6.408 5.908 1.00 0.44 H new ATOM 0 HA SER A 57 3.302 8.169 8.161 1.00 0.43 H new ATOM 0 HB2 SER A 57 3.740 10.197 6.556 1.00 0.62 H new ATOM 0 HB3 SER A 57 5.068 9.507 7.467 1.00 0.62 H new ATOM 0 HG SER A 57 5.594 9.787 5.226 1.00 1.20 H new ATOM 856 N ASP A 58 1.114 8.858 7.102 1.00 0.44 N ATOM 857 CA ASP A 58 -0.287 8.883 6.701 1.00 0.47 C ATOM 858 C ASP A 58 -0.447 9.424 5.286 1.00 0.47 C ATOM 859 O ASP A 58 0.179 10.416 4.919 1.00 0.55 O ATOM 860 CB ASP A 58 -1.114 9.704 7.692 1.00 0.54 C ATOM 861 CG ASP A 58 -1.129 9.023 9.048 1.00 1.85 C ATOM 862 OD1 ASP A 58 -0.044 8.999 9.667 1.00 3.02 O ATOM 863 OD2 ASP A 58 -2.186 8.449 9.389 1.00 2.83 O ATOM 0 H ASP A 58 1.302 9.398 7.947 1.00 0.44 H new ATOM 0 HA ASP A 58 -0.657 7.858 6.708 1.00 0.47 H new ATOM 0 HB2 ASP A 58 -0.696 10.706 7.784 1.00 0.54 H new ATOM 0 HB3 ASP A 58 -2.133 9.817 7.322 1.00 0.54 H new ATOM 868 N LYS A 59 -1.298 8.766 4.496 1.00 0.48 N ATOM 869 CA LYS A 59 -1.569 9.116 3.106 1.00 0.55 C ATOM 870 C LYS A 59 -0.301 9.163 2.233 1.00 0.58 C ATOM 871 O LYS A 59 -0.319 9.772 1.166 1.00 0.75 O ATOM 872 CB LYS A 59 -2.387 10.418 3.051 1.00 0.63 C ATOM 873 CG LYS A 59 -3.763 10.228 3.702 1.00 0.85 C ATOM 874 CD LYS A 59 -4.692 11.432 3.476 1.00 1.23 C ATOM 875 CE LYS A 59 -4.089 12.786 3.879 1.00 1.76 C ATOM 876 NZ LYS A 59 -3.447 12.745 5.211 1.00 2.71 N ATOM 0 H LYS A 59 -1.829 7.956 4.816 1.00 0.48 H new ATOM 0 HA LYS A 59 -2.167 8.318 2.667 1.00 0.55 H new ATOM 0 HB2 LYS A 59 -1.845 11.214 3.562 1.00 0.63 H new ATOM 0 HB3 LYS A 59 -2.511 10.731 2.014 1.00 0.63 H new ATOM 0 HG2 LYS A 59 -4.232 9.331 3.298 1.00 0.85 H new ATOM 0 HG3 LYS A 59 -3.636 10.067 4.773 1.00 0.85 H new ATOM 0 HD2 LYS A 59 -4.967 11.470 2.422 1.00 1.23 H new ATOM 0 HD3 LYS A 59 -5.612 11.276 4.040 1.00 1.23 H new ATOM 0 HE2 LYS A 59 -3.354 13.089 3.134 1.00 1.76 H new ATOM 0 HE3 LYS A 59 -4.873 13.544 3.880 1.00 1.76 H new ATOM 0 HZ1 LYS A 59 -3.601 13.650 5.699 1.00 2.71 H new ATOM 0 HZ2 LYS A 59 -3.862 11.974 5.773 1.00 2.71 H new ATOM 0 HZ3 LYS A 59 -2.426 12.582 5.099 1.00 2.71 H new ATOM 890 N CYS A 60 0.775 8.471 2.625 1.00 0.54 N ATOM 891 CA CYS A 60 1.956 8.321 1.775 1.00 0.51 C ATOM 892 C CYS A 60 1.646 7.428 0.575 1.00 0.54 C ATOM 893 O CYS A 60 2.115 7.665 -0.537 1.00 0.77 O ATOM 894 CB CYS A 60 3.132 7.755 2.585 1.00 0.54 C ATOM 895 SG CYS A 60 3.002 6.031 3.154 1.00 0.46 S ATOM 0 H CYS A 60 0.850 8.005 3.529 1.00 0.54 H new ATOM 0 HA CYS A 60 2.239 9.305 1.401 1.00 0.51 H new ATOM 0 HB2 CYS A 60 4.033 7.843 1.978 1.00 0.54 H new ATOM 0 HB3 CYS A 60 3.275 8.389 3.460 1.00 0.54 H new ATOM 900 N ASN A 61 0.850 6.383 0.800 1.00 0.45 N ATOM 901 CA ASN A 61 0.681 5.286 -0.134 1.00 0.54 C ATOM 902 C ASN A 61 -0.345 5.622 -1.219 1.00 0.75 C ATOM 903 O ASN A 61 -1.323 4.909 -1.364 1.00 1.18 O ATOM 904 CB ASN A 61 0.332 4.002 0.646 1.00 0.59 C ATOM 905 CG ASN A 61 -1.122 3.947 1.130 1.00 0.56 C ATOM 906 OD1 ASN A 61 -1.654 4.928 1.652 1.00 0.66 O ATOM 907 ND2 ASN A 61 -1.776 2.806 0.927 1.00 0.46 N ATOM 0 H ASN A 61 0.299 6.280 1.652 1.00 0.45 H new ATOM 0 HA ASN A 61 1.618 5.114 -0.663 1.00 0.54 H new ATOM 0 HB2 ASN A 61 0.526 3.138 0.010 1.00 0.59 H new ATOM 0 HB3 ASN A 61 0.995 3.920 1.507 1.00 0.59 H new ATOM 0 HD21 ASN A 61 -2.753 2.722 1.207 1.00 0.46 H new ATOM 0 HD22 ASN A 61 -1.300 2.016 0.491 1.00 0.46 H new ATOM 914 N TYR A 62 -0.149 6.699 -1.976 1.00 0.72 N ATOM 915 CA TYR A 62 -1.040 7.095 -3.072 1.00 0.96 C ATOM 916 C TYR A 62 -0.732 6.300 -4.351 1.00 1.32 C ATOM 917 O TYR A 62 -0.028 5.289 -4.324 1.00 1.98 O ATOM 918 CB TYR A 62 -0.880 8.612 -3.315 1.00 0.91 C ATOM 919 CG TYR A 62 -2.131 9.464 -3.487 1.00 1.21 C ATOM 920 CD1 TYR A 62 -3.209 9.023 -4.277 1.00 2.50 C ATOM 921 CD2 TYR A 62 -2.123 10.796 -3.025 1.00 2.31 C ATOM 922 CE1 TYR A 62 -4.320 9.858 -4.503 1.00 2.74 C ATOM 923 CE2 TYR A 62 -3.211 11.645 -3.285 1.00 2.78 C ATOM 924 CZ TYR A 62 -4.321 11.168 -3.995 1.00 2.27 C ATOM 925 OH TYR A 62 -5.422 11.961 -4.132 1.00 2.93 O ATOM 0 H TYR A 62 0.641 7.331 -1.847 1.00 0.72 H new ATOM 0 HA TYR A 62 -2.072 6.874 -2.798 1.00 0.96 H new ATOM 0 HB2 TYR A 62 -0.314 9.022 -2.479 1.00 0.91 H new ATOM 0 HB3 TYR A 62 -0.268 8.740 -4.208 1.00 0.91 H new ATOM 0 HD1 TYR A 62 -3.184 8.036 -4.714 1.00 2.50 H new ATOM 0 HD2 TYR A 62 -1.275 11.166 -2.468 1.00 2.31 H new ATOM 0 HE1 TYR A 62 -5.168 9.493 -5.064 1.00 2.74 H new ATOM 0 HE2 TYR A 62 -3.192 12.667 -2.937 1.00 2.78 H new ATOM 0 HH TYR A 62 -5.249 12.834 -3.722 1.00 2.93 H new