USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 490 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 46 THR OG1 : rot 131:sc= 0.62 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc=-0.00359 USER MOD Set 2.1: A 16 SER OG : rot 64:sc= 1.19 USER MOD Set 2.2: A 28 MET CE :methyl -143:sc= -2.62 (180deg=-5.49!) USER MOD Set 2.3: A 36 MET CE :methyl -148:sc= -0.0531 (180deg=-1.25) USER MOD Set 2.4: A 38 MET CE :methyl -166:sc= -0.151 (180deg=-0.496) USER MOD Single : A 3 MET CE :methyl 151:sc= -4.18! (180deg=-4.52!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0672 K(o=-0.067,f=-1.6!) USER MOD Single : A 8 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.0239) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -2.28 K(o=-2.3,f=-7.2!) USER MOD Single : A 17 LYS NZ :NH3+ -177:sc= 1.32 (180deg=1.19) USER MOD Single : A 19 HIS : no HE2:sc= -2.66 K(o=-2.7,f=-9.3!) USER MOD Single : A 22 LYS NZ :NH3+ 155:sc= 0.00164 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= 0.868 (180deg=0.835) USER MOD Single : A 26 MET CE :methyl 139:sc= -0.954 (180deg=-6.96!) USER MOD Single : A 30 ASN : amide:sc= -1.48 K(o=-1.5,f=-6.8!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0436 X(o=-0.044,f=-0.041) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -150:sc= -2.48 (180deg=-6.93!) USER MOD Single : A 51 LYS NZ :NH3+ 140:sc= 1.25 (180deg=0.358) USER MOD Single : A 54 MET CE :methyl 149:sc= -0.733 (180deg=-1.22) USER MOD Single : A 55 LYS NZ :NH3+ 155:sc= -0.152 (180deg=-0.638) USER MOD Single : A 57 ASN : amide:sc= -0.631 K(o=-0.63,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.766 -2.055 9.249 1.00 1.46 N ATOM 20 CA ASP A 2 7.855 -2.297 10.691 1.00 1.49 C ATOM 21 C ASP A 2 6.500 -2.612 11.318 1.00 1.38 C ATOM 22 O ASP A 2 6.407 -2.828 12.525 1.00 2.02 O ATOM 23 CB ASP A 2 8.492 -1.084 11.389 1.00 1.67 C ATOM 24 CG ASP A 2 9.867 -0.727 10.835 1.00 2.47 C ATOM 25 OD1 ASP A 2 9.943 -0.248 9.685 1.00 2.86 O ATOM 26 OD2 ASP A 2 10.882 -0.946 11.541 1.00 3.19 O ATOM 0 HA ASP A 2 8.484 -3.176 10.832 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.831 -0.224 11.284 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.580 -1.291 12.456 1.00 1.67 H new ATOM 31 N MET A 3 5.460 -2.643 10.486 1.00 1.15 N ATOM 32 CA MET A 3 4.086 -2.889 10.927 1.00 1.05 C ATOM 33 C MET A 3 3.693 -1.921 12.042 1.00 1.07 C ATOM 34 O MET A 3 2.816 -2.205 12.857 1.00 1.14 O ATOM 35 CB MET A 3 3.944 -4.339 11.389 1.00 1.24 C ATOM 36 CG MET A 3 4.335 -5.361 10.325 1.00 1.36 C ATOM 37 SD MET A 3 3.023 -5.714 9.124 1.00 1.67 S ATOM 38 CE MET A 3 3.078 -4.270 8.067 1.00 2.13 C ATOM 0 H MET A 3 5.547 -2.497 9.480 1.00 1.15 H new ATOM 0 HA MET A 3 3.411 -2.720 10.088 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.563 -4.492 12.273 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.911 -4.516 11.689 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.213 -4.997 9.792 1.00 1.36 H new ATOM 0 HG3 MET A 3 4.623 -6.290 10.817 1.00 1.36 H new ATOM 0 HE1 MET A 3 2.749 -4.541 7.064 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.420 -3.499 8.469 1.00 2.13 H new ATOM 0 HE3 MET A 3 4.099 -3.890 8.024 1.00 2.13 H new ATOM 48 N SER A 4 4.327 -0.758 12.036 1.00 1.15 N ATOM 49 CA SER A 4 4.148 0.225 13.089 1.00 1.28 C ATOM 50 C SER A 4 2.815 0.949 12.945 1.00 1.07 C ATOM 51 O SER A 4 2.104 1.174 13.927 1.00 1.18 O ATOM 52 CB SER A 4 5.308 1.224 13.044 1.00 1.60 C ATOM 53 OG SER A 4 5.173 2.236 14.025 1.00 2.47 O ATOM 0 H SER A 4 4.977 -0.472 11.304 1.00 1.15 H new ATOM 0 HA SER A 4 4.141 -0.286 14.052 1.00 1.28 H new ATOM 0 HB2 SER A 4 6.249 0.695 13.196 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.355 1.681 12.056 1.00 1.60 H new ATOM 0 HG SER A 4 5.932 2.853 13.966 1.00 2.47 H new ATOM 59 N ASN A 5 2.463 1.299 11.717 1.00 0.92 N ATOM 60 CA ASN A 5 1.277 2.114 11.493 1.00 0.84 C ATOM 61 C ASN A 5 0.192 1.375 10.726 1.00 0.63 C ATOM 62 O ASN A 5 -0.882 1.921 10.513 1.00 0.61 O ATOM 63 CB ASN A 5 1.636 3.414 10.767 1.00 1.04 C ATOM 64 CG ASN A 5 2.218 4.459 11.702 1.00 1.37 C ATOM 65 OD1 ASN A 5 1.886 4.505 12.889 1.00 1.95 O ATOM 66 ND2 ASN A 5 3.078 5.317 11.177 1.00 1.83 N ATOM 0 H ASN A 5 2.971 1.037 10.872 1.00 0.92 H new ATOM 0 HA ASN A 5 0.876 2.349 12.479 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.354 3.198 9.976 1.00 1.04 H new ATOM 0 HB3 ASN A 5 0.744 3.817 10.287 1.00 1.04 H new ATOM 0 HD21 ASN A 5 3.490 6.047 11.759 1.00 1.83 H new ATOM 0 HD22 ASN A 5 3.329 5.248 10.191 1.00 1.83 H new ATOM 73 N VAL A 6 0.448 0.136 10.329 1.00 0.58 N ATOM 74 CA VAL A 6 -0.537 -0.617 9.558 1.00 0.45 C ATOM 75 C VAL A 6 -1.722 -1.014 10.444 1.00 0.46 C ATOM 76 O VAL A 6 -1.542 -1.468 11.578 1.00 0.57 O ATOM 77 CB VAL A 6 0.083 -1.874 8.898 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.547 -2.866 9.944 1.00 1.05 C ATOM 79 CG2 VAL A 6 -0.898 -2.522 7.934 1.00 1.12 C ATOM 0 H VAL A 6 1.315 -0.365 10.523 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.891 0.035 8.759 1.00 0.45 H new ATOM 0 HB VAL A 6 0.956 -1.555 8.328 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.978 -3.738 9.452 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.299 -2.399 10.580 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.302 -3.175 10.554 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.438 -3.402 7.484 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -1.797 -2.818 8.474 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.163 -1.811 7.152 1.00 1.12 H new ATOM 89 N VAL A 7 -2.931 -0.811 9.939 1.00 0.41 N ATOM 90 CA VAL A 7 -4.130 -1.147 10.690 1.00 0.48 C ATOM 91 C VAL A 7 -4.982 -2.166 9.934 1.00 0.44 C ATOM 92 O VAL A 7 -5.516 -3.101 10.528 1.00 0.58 O ATOM 93 CB VAL A 7 -4.967 0.116 11.030 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.370 0.872 9.771 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.197 -0.251 11.852 1.00 1.12 C ATOM 0 H VAL A 7 -3.106 -0.416 9.015 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.807 -1.595 11.630 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.338 0.775 11.628 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.955 1.750 10.045 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.475 1.185 9.233 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.969 0.222 9.133 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.766 0.651 12.077 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.821 -0.942 11.285 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.885 -0.725 12.783 1.00 1.12 H new ATOM 105 N LYS A 8 -5.078 -2.002 8.618 1.00 0.35 N ATOM 106 CA LYS A 8 -5.852 -2.917 7.791 1.00 0.40 C ATOM 107 C LYS A 8 -4.998 -3.387 6.620 1.00 0.32 C ATOM 108 O LYS A 8 -4.088 -2.685 6.186 1.00 0.39 O ATOM 109 CB LYS A 8 -7.129 -2.233 7.286 1.00 0.57 C ATOM 110 CG LYS A 8 -8.119 -3.179 6.627 1.00 0.84 C ATOM 111 CD LYS A 8 -8.581 -4.266 7.585 1.00 0.84 C ATOM 112 CE LYS A 8 -9.586 -5.197 6.931 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.902 -4.542 6.711 1.00 1.76 N ATOM 0 H LYS A 8 -4.629 -1.244 8.103 1.00 0.35 H new ATOM 0 HA LYS A 8 -6.145 -3.780 8.388 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.619 -1.737 8.124 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.855 -1.456 6.572 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.982 -2.614 6.274 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.658 -3.637 5.752 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -7.720 -4.841 7.926 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.029 -3.808 8.467 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.190 -5.542 5.976 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.722 -6.079 7.557 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.661 -5.166 7.051 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.933 -3.642 7.232 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.033 -4.359 5.696 1.00 1.76 H new ATOM 127 N THR A 9 -5.259 -4.583 6.131 1.00 0.33 N ATOM 128 CA THR A 9 -4.501 -5.115 5.017 1.00 0.29 C ATOM 129 C THR A 9 -5.396 -5.912 4.079 1.00 0.32 C ATOM 130 O THR A 9 -5.910 -6.971 4.444 1.00 0.47 O ATOM 131 CB THR A 9 -3.346 -6.002 5.522 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.478 -5.234 6.368 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.548 -6.573 4.365 1.00 0.36 C ATOM 0 H THR A 9 -5.987 -5.203 6.486 1.00 0.33 H new ATOM 0 HA THR A 9 -4.084 -4.273 4.464 1.00 0.29 H new ATOM 0 HB THR A 9 -3.776 -6.830 6.086 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.746 -5.802 6.688 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.740 -7.194 4.752 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.201 -7.177 3.736 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.128 -5.758 3.775 1.00 0.36 H new ATOM 141 N TYR A 10 -5.593 -5.395 2.875 1.00 0.26 N ATOM 142 CA TYR A 10 -6.415 -6.077 1.892 1.00 0.28 C ATOM 143 C TYR A 10 -5.544 -6.933 0.997 1.00 0.26 C ATOM 144 O TYR A 10 -4.462 -6.510 0.579 1.00 0.31 O ATOM 145 CB TYR A 10 -7.197 -5.091 1.023 1.00 0.32 C ATOM 146 CG TYR A 10 -7.831 -3.949 1.783 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.801 -4.203 2.740 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.461 -2.632 1.555 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.391 -3.181 3.448 1.00 0.42 C ATOM 150 CE2 TYR A 10 -8.048 -1.600 2.263 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.975 -1.823 3.153 1.00 0.34 C ATOM 152 OH TYR A 10 -9.600 -0.852 3.909 1.00 0.35 O ATOM 0 H TYR A 10 -5.196 -4.510 2.558 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.127 -6.697 2.437 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.526 -4.680 0.269 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.978 -5.635 0.492 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.100 -5.223 2.934 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.706 -2.410 0.816 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.140 -3.384 4.199 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.731 -0.585 2.075 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.264 0.031 3.650 1.00 0.35 H new ATOM 162 N ASP A 11 -6.011 -8.127 0.704 1.00 0.29 N ATOM 163 CA ASP A 11 -5.301 -9.013 -0.195 1.00 0.31 C ATOM 164 C ASP A 11 -5.803 -8.765 -1.610 1.00 0.29 C ATOM 165 O ASP A 11 -7.004 -8.846 -1.871 1.00 0.33 O ATOM 166 CB ASP A 11 -5.524 -10.471 0.207 1.00 0.41 C ATOM 167 CG ASP A 11 -4.442 -11.402 -0.300 1.00 1.11 C ATOM 168 OD1 ASP A 11 -3.442 -11.610 0.424 1.00 1.75 O ATOM 169 OD2 ASP A 11 -4.590 -11.953 -1.406 1.00 1.55 O ATOM 0 H ASP A 11 -6.881 -8.508 1.076 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.230 -8.815 -0.144 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -5.572 -10.538 1.294 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.489 -10.803 -0.176 1.00 0.41 H new ATOM 174 N LEU A 12 -4.892 -8.430 -2.506 1.00 0.27 N ATOM 175 CA LEU A 12 -5.263 -8.074 -3.869 1.00 0.28 C ATOM 176 C LEU A 12 -5.451 -9.317 -4.736 1.00 0.31 C ATOM 177 O LEU A 12 -4.746 -10.312 -4.574 1.00 0.35 O ATOM 178 CB LEU A 12 -4.216 -7.148 -4.497 1.00 0.30 C ATOM 179 CG LEU A 12 -4.463 -5.636 -4.342 1.00 0.38 C ATOM 180 CD1 LEU A 12 -5.906 -5.291 -4.653 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.096 -5.139 -2.954 1.00 0.67 C ATOM 0 H LEU A 12 -3.890 -8.396 -2.317 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.214 -7.544 -3.820 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.245 -7.383 -4.060 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.151 -7.377 -5.561 1.00 0.30 H new ATOM 0 HG LEU A 12 -3.814 -5.132 -5.059 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.057 -4.218 -4.537 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.137 -5.581 -5.678 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.564 -5.826 -3.968 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.286 -4.068 -2.889 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.698 -5.660 -2.210 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.040 -5.332 -2.766 1.00 0.67 H new ATOM 193 N GLN A 13 -6.399 -9.233 -5.668 1.00 0.39 N ATOM 194 CA GLN A 13 -6.767 -10.364 -6.527 1.00 0.48 C ATOM 195 C GLN A 13 -5.587 -10.874 -7.356 1.00 0.51 C ATOM 196 O GLN A 13 -5.533 -12.055 -7.701 1.00 0.61 O ATOM 197 CB GLN A 13 -7.901 -9.961 -7.478 1.00 0.66 C ATOM 198 CG GLN A 13 -9.202 -9.581 -6.784 1.00 0.90 C ATOM 199 CD GLN A 13 -9.948 -10.769 -6.206 1.00 0.94 C ATOM 200 OE1 GLN A 13 -9.352 -11.768 -5.804 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.269 -10.673 -6.174 1.00 1.12 N ATOM 0 H GLN A 13 -6.933 -8.384 -5.851 1.00 0.39 H new ATOM 0 HA GLN A 13 -7.092 -11.167 -5.866 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -7.568 -9.119 -8.084 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.096 -10.788 -8.161 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -8.985 -8.874 -5.983 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.848 -9.068 -7.496 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -11.727 -9.829 -6.516 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.828 -11.444 -5.807 1.00 1.12 H new ATOM 210 N ASP A 14 -4.652 -9.986 -7.671 1.00 0.54 N ATOM 211 CA ASP A 14 -3.538 -10.321 -8.560 1.00 0.71 C ATOM 212 C ASP A 14 -2.445 -11.081 -7.820 1.00 0.68 C ATOM 213 O ASP A 14 -1.534 -11.635 -8.438 1.00 0.90 O ATOM 214 CB ASP A 14 -2.937 -9.053 -9.171 1.00 0.87 C ATOM 215 CG ASP A 14 -2.092 -8.280 -8.183 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.651 -7.752 -7.197 1.00 1.84 O ATOM 217 OD2 ASP A 14 -0.867 -8.195 -8.389 1.00 1.58 O ATOM 0 H ASP A 14 -4.640 -9.026 -7.325 1.00 0.54 H new ATOM 0 HA ASP A 14 -3.936 -10.957 -9.351 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -2.327 -9.323 -10.033 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.740 -8.413 -9.536 1.00 0.87 H new ATOM 222 N GLY A 15 -2.531 -11.100 -6.501 1.00 0.51 N ATOM 223 CA GLY A 15 -1.518 -11.763 -5.710 1.00 0.60 C ATOM 224 C GLY A 15 -0.693 -10.779 -4.909 1.00 0.50 C ATOM 225 O GLY A 15 0.177 -11.171 -4.127 1.00 0.68 O ATOM 0 H GLY A 15 -3.283 -10.669 -5.964 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.993 -12.473 -5.034 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.863 -12.336 -6.366 1.00 0.60 H new ATOM 229 N SER A 16 -0.959 -9.498 -5.105 1.00 0.37 N ATOM 230 CA SER A 16 -0.303 -8.460 -4.333 1.00 0.31 C ATOM 231 C SER A 16 -1.060 -8.231 -3.032 1.00 0.23 C ATOM 232 O SER A 16 -2.038 -8.924 -2.740 1.00 0.26 O ATOM 233 CB SER A 16 -0.223 -7.164 -5.141 1.00 0.41 C ATOM 234 OG SER A 16 0.518 -7.354 -6.333 1.00 0.91 O ATOM 0 H SER A 16 -1.627 -9.153 -5.795 1.00 0.37 H new ATOM 0 HA SER A 16 0.713 -8.779 -4.100 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.228 -6.820 -5.384 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.243 -6.384 -4.539 1.00 0.41 H new ATOM 0 HG SER A 16 0.048 -7.989 -6.913 1.00 0.91 H new ATOM 240 N LYS A 17 -0.612 -7.271 -2.246 1.00 0.21 N ATOM 241 CA LYS A 17 -1.253 -6.970 -0.984 1.00 0.22 C ATOM 242 C LYS A 17 -1.086 -5.496 -0.654 1.00 0.28 C ATOM 243 O LYS A 17 0.002 -4.939 -0.788 1.00 0.52 O ATOM 244 CB LYS A 17 -0.643 -7.822 0.125 1.00 0.28 C ATOM 245 CG LYS A 17 -1.371 -7.696 1.445 1.00 0.66 C ATOM 246 CD LYS A 17 -2.079 -8.983 1.823 1.00 0.84 C ATOM 247 CE LYS A 17 -1.090 -10.098 2.119 1.00 1.06 C ATOM 248 NZ LYS A 17 -1.776 -11.356 2.498 1.00 1.30 N ATOM 0 H LYS A 17 0.195 -6.686 -2.461 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.316 -7.197 -1.064 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.646 -8.867 -0.186 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.399 -7.534 0.264 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -0.661 -7.428 2.228 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.098 -6.886 1.383 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -2.707 -8.811 2.697 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -2.740 -9.288 1.011 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -0.467 -10.274 1.242 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -0.425 -9.789 2.926 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -1.068 -12.078 2.741 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -2.390 -11.183 3.319 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -2.352 -11.691 1.700 1.00 1.30 H new ATOM 262 N VAL A 18 -2.156 -4.857 -0.234 1.00 0.20 N ATOM 263 CA VAL A 18 -2.073 -3.465 0.152 1.00 0.23 C ATOM 264 C VAL A 18 -2.122 -3.342 1.670 1.00 0.21 C ATOM 265 O VAL A 18 -3.042 -3.845 2.322 1.00 0.25 O ATOM 266 CB VAL A 18 -3.183 -2.609 -0.512 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.576 -3.058 -0.105 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.982 -1.136 -0.205 1.00 0.34 C ATOM 0 H VAL A 18 -3.084 -5.273 -0.151 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.120 -3.075 -0.205 1.00 0.23 H new ATOM 0 HB VAL A 18 -3.100 -2.756 -1.589 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.319 -2.429 -0.595 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.726 -4.096 -0.403 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.685 -2.972 0.976 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.772 -0.554 -0.680 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -3.016 -0.981 0.873 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -2.013 -0.814 -0.587 1.00 0.34 H new ATOM 278 N HIS A 19 -1.111 -2.705 2.239 1.00 0.22 N ATOM 279 CA HIS A 19 -1.073 -2.492 3.679 1.00 0.22 C ATOM 280 C HIS A 19 -1.538 -1.080 3.968 1.00 0.23 C ATOM 281 O HIS A 19 -0.853 -0.119 3.638 1.00 0.31 O ATOM 282 CB HIS A 19 0.334 -2.680 4.269 1.00 0.29 C ATOM 283 CG HIS A 19 1.094 -3.872 3.767 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.581 -5.157 3.711 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.357 -3.952 3.301 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.506 -5.972 3.222 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.589 -5.262 2.970 1.00 0.39 N ATOM 0 H HIS A 19 -0.311 -2.328 1.731 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.724 -3.234 4.142 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.919 -1.784 4.060 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.247 -2.757 5.353 1.00 0.29 H new ATOM 0 HD1 HIS A 19 -0.358 -5.433 4.000 1.00 0.36 H new ATOM 0 HD2 HIS A 19 3.057 -3.135 3.206 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.392 -7.033 3.058 1.00 0.39 H new ATOM 296 N VAL A 20 -2.703 -0.956 4.563 1.00 0.20 N ATOM 297 CA VAL A 20 -3.294 0.347 4.793 1.00 0.27 C ATOM 298 C VAL A 20 -3.009 0.787 6.213 1.00 0.29 C ATOM 299 O VAL A 20 -3.360 0.102 7.181 1.00 0.35 O ATOM 300 CB VAL A 20 -4.811 0.333 4.535 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.267 1.674 3.991 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.182 -0.785 3.577 1.00 0.73 C ATOM 0 H VAL A 20 -3.262 -1.741 4.897 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.848 1.054 4.093 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.319 0.153 5.482 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.342 1.648 3.814 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -5.037 2.457 4.714 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.750 1.882 3.054 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.259 -0.777 3.408 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.665 -0.638 2.629 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.889 -1.743 4.005 1.00 0.73 H new ATOM 312 N PHE A 21 -2.354 1.918 6.331 1.00 0.34 N ATOM 313 CA PHE A 21 -1.858 2.366 7.610 1.00 0.41 C ATOM 314 C PHE A 21 -2.824 3.359 8.252 1.00 0.50 C ATOM 315 O PHE A 21 -3.777 3.813 7.618 1.00 0.57 O ATOM 316 CB PHE A 21 -0.472 2.994 7.442 1.00 0.46 C ATOM 317 CG PHE A 21 0.483 2.159 6.622 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.041 0.992 7.133 1.00 0.46 C ATOM 319 CD2 PHE A 21 0.824 2.545 5.334 1.00 0.45 C ATOM 320 CE1 PHE A 21 1.915 0.236 6.377 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.701 1.791 4.577 1.00 0.49 C ATOM 322 CZ PHE A 21 2.247 0.636 5.099 1.00 0.52 C ATOM 0 H PHE A 21 -2.152 2.546 5.553 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.776 1.504 8.272 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.581 3.971 6.971 1.00 0.46 H new ATOM 0 HB3 PHE A 21 -0.038 3.162 8.428 1.00 0.46 H new ATOM 0 HD1 PHE A 21 0.788 0.673 8.133 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.399 3.446 4.917 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.339 -0.669 6.786 1.00 0.50 H new ATOM 0 HE2 PHE A 21 1.959 2.106 3.577 1.00 0.49 H new ATOM 0 HZ PHE A 21 2.933 0.047 4.508 1.00 0.52 H new ATOM 332 N LYS A 22 -2.557 3.694 9.508 1.00 0.56 N ATOM 333 CA LYS A 22 -3.387 4.623 10.276 1.00 0.69 C ATOM 334 C LYS A 22 -3.263 6.048 9.747 1.00 0.82 C ATOM 335 O LYS A 22 -3.898 6.968 10.255 1.00 1.03 O ATOM 336 CB LYS A 22 -2.986 4.573 11.751 1.00 0.78 C ATOM 337 CG LYS A 22 -3.352 3.267 12.436 1.00 0.90 C ATOM 338 CD LYS A 22 -2.732 3.158 13.820 1.00 1.14 C ATOM 339 CE LYS A 22 -1.223 2.986 13.740 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.606 2.813 15.081 1.00 1.77 N ATOM 0 H LYS A 22 -1.758 3.330 10.027 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.428 4.318 10.170 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.910 4.727 11.832 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.467 5.397 12.278 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -4.436 3.191 12.517 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -3.019 2.430 11.822 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -2.968 4.052 14.397 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -3.169 2.312 14.350 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -0.990 2.120 13.120 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -0.785 3.856 13.250 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 0.291 2.296 14.986 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -0.425 3.746 15.503 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -1.252 2.276 15.694 1.00 1.77 H new ATOM 354 N ASP A 23 -2.426 6.221 8.735 1.00 0.84 N ATOM 355 CA ASP A 23 -2.301 7.499 8.050 1.00 1.06 C ATOM 356 C ASP A 23 -3.532 7.752 7.202 1.00 1.15 C ATOM 357 O ASP A 23 -3.822 8.887 6.822 1.00 1.40 O ATOM 358 CB ASP A 23 -1.068 7.508 7.141 1.00 1.14 C ATOM 359 CG ASP A 23 0.224 7.266 7.887 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.811 8.241 8.399 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.667 6.102 7.947 1.00 1.83 O ATOM 0 H ASP A 23 -1.820 5.487 8.368 1.00 0.84 H new ATOM 0 HA ASP A 23 -2.198 8.279 8.804 1.00 1.06 H new ATOM 0 HB2 ASP A 23 -1.185 6.743 6.373 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -1.010 8.468 6.628 1.00 1.14 H new ATOM 366 N GLY A 24 -4.250 6.678 6.904 1.00 1.05 N ATOM 367 CA GLY A 24 -5.358 6.746 5.979 1.00 1.21 C ATOM 368 C GLY A 24 -4.914 6.374 4.584 1.00 1.09 C ATOM 369 O GLY A 24 -5.733 6.154 3.692 1.00 1.27 O ATOM 0 H GLY A 24 -4.080 5.751 7.293 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -6.152 6.073 6.305 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -5.775 7.753 5.977 1.00 1.21 H new ATOM 373 N LYS A 25 -3.597 6.304 4.412 1.00 0.85 N ATOM 374 CA LYS A 25 -2.990 5.961 3.146 1.00 0.76 C ATOM 375 C LYS A 25 -2.514 4.520 3.159 1.00 0.55 C ATOM 376 O LYS A 25 -2.636 3.823 4.169 1.00 0.49 O ATOM 377 CB LYS A 25 -1.827 6.907 2.842 1.00 0.92 C ATOM 378 CG LYS A 25 -2.278 8.310 2.485 1.00 1.38 C ATOM 379 CD LYS A 25 -2.767 9.097 3.689 1.00 1.95 C ATOM 380 CE LYS A 25 -3.625 10.279 3.261 1.00 2.74 C ATOM 381 NZ LYS A 25 -4.932 9.846 2.689 1.00 3.23 N ATOM 0 H LYS A 25 -2.924 6.486 5.156 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.739 6.068 2.361 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -1.168 6.953 3.709 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -1.241 6.500 2.018 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -1.450 8.845 2.019 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -3.077 8.253 1.746 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -3.343 8.444 4.344 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -1.913 9.453 4.265 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -3.802 10.927 4.119 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -3.084 10.870 2.522 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -5.537 10.678 2.537 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -4.771 9.364 1.781 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -5.401 9.193 3.349 1.00 3.23 H new ATOM 395 N MET A 26 -1.947 4.085 2.052 1.00 0.53 N ATOM 396 CA MET A 26 -1.652 2.679 1.859 1.00 0.43 C ATOM 397 C MET A 26 -0.174 2.453 1.600 1.00 0.50 C ATOM 398 O MET A 26 0.624 3.390 1.602 1.00 0.90 O ATOM 399 CB MET A 26 -2.465 2.146 0.682 1.00 0.52 C ATOM 400 CG MET A 26 -3.945 2.470 0.781 1.00 0.54 C ATOM 401 SD MET A 26 -4.878 1.938 -0.662 1.00 0.84 S ATOM 402 CE MET A 26 -6.420 2.801 -0.374 1.00 1.06 C ATOM 0 H MET A 26 -1.681 4.685 1.271 1.00 0.53 H new ATOM 0 HA MET A 26 -1.920 2.147 2.771 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.069 2.564 -0.243 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.340 1.065 0.622 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.357 1.993 1.670 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.068 3.545 0.911 1.00 0.54 H new ATOM 0 HE1 MET A 26 -6.791 3.207 -1.315 1.00 1.06 H new ATOM 0 HE2 MET A 26 -7.154 2.107 0.036 1.00 1.06 H new ATOM 0 HE3 MET A 26 -6.255 3.615 0.332 1.00 1.06 H new ATOM 412 N GLY A 27 0.173 1.196 1.403 1.00 0.39 N ATOM 413 CA GLY A 27 1.512 0.827 1.021 1.00 0.45 C ATOM 414 C GLY A 27 1.486 -0.351 0.083 1.00 0.37 C ATOM 415 O GLY A 27 0.843 -1.365 0.372 1.00 0.42 O ATOM 0 H GLY A 27 -0.467 0.408 1.504 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.005 1.672 0.540 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.095 0.580 1.908 1.00 0.45 H new ATOM 419 N MET A 28 2.169 -0.227 -1.038 1.00 0.45 N ATOM 420 CA MET A 28 2.096 -1.228 -2.082 1.00 0.48 C ATOM 421 C MET A 28 3.200 -2.252 -1.942 1.00 0.46 C ATOM 422 O MET A 28 4.374 -1.907 -1.802 1.00 0.57 O ATOM 423 CB MET A 28 2.164 -0.571 -3.454 1.00 0.62 C ATOM 424 CG MET A 28 1.039 -1.006 -4.372 1.00 0.73 C ATOM 425 SD MET A 28 -0.578 -0.672 -3.671 1.00 0.76 S ATOM 426 CE MET A 28 -1.113 -2.313 -3.195 1.00 0.41 C ATOM 0 H MET A 28 2.783 0.560 -1.249 1.00 0.45 H new ATOM 0 HA MET A 28 1.141 -1.744 -1.981 1.00 0.48 H new ATOM 0 HB2 MET A 28 2.131 0.512 -3.335 1.00 0.62 H new ATOM 0 HB3 MET A 28 3.120 -0.811 -3.920 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.132 -0.490 -5.327 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.131 -2.073 -4.576 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.184 -2.412 -3.373 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.577 -3.056 -3.785 1.00 0.41 H new ATOM 0 HE3 MET A 28 -0.905 -2.471 -2.137 1.00 0.41 H new ATOM 436 N GLU A 29 2.804 -3.508 -1.989 1.00 0.41 N ATOM 437 CA GLU A 29 3.716 -4.620 -1.843 1.00 0.45 C ATOM 438 C GLU A 29 3.079 -5.857 -2.454 1.00 0.50 C ATOM 439 O GLU A 29 1.856 -5.995 -2.437 1.00 0.80 O ATOM 440 CB GLU A 29 3.980 -4.854 -0.353 1.00 0.52 C ATOM 441 CG GLU A 29 4.905 -6.011 -0.044 1.00 0.90 C ATOM 442 CD GLU A 29 4.716 -6.520 1.368 1.00 1.66 C ATOM 443 OE1 GLU A 29 5.154 -5.840 2.321 1.00 2.06 O ATOM 444 OE2 GLU A 29 4.082 -7.580 1.542 1.00 2.22 O ATOM 0 H GLU A 29 1.833 -3.786 -2.131 1.00 0.41 H new ATOM 0 HA GLU A 29 4.659 -4.408 -2.348 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.404 -3.945 0.073 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.027 -5.026 0.147 1.00 0.52 H new ATOM 0 HG2 GLU A 29 4.722 -6.821 -0.750 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.939 -5.696 -0.181 1.00 0.90 H new ATOM 451 N ASN A 30 3.871 -6.737 -3.039 1.00 0.49 N ATOM 452 CA ASN A 30 3.359 -8.054 -3.352 1.00 0.57 C ATOM 453 C ASN A 30 3.491 -8.877 -2.095 1.00 0.57 C ATOM 454 O ASN A 30 4.430 -8.679 -1.338 1.00 0.72 O ATOM 455 CB ASN A 30 4.074 -8.709 -4.539 1.00 0.74 C ATOM 456 CG ASN A 30 5.545 -8.974 -4.296 1.00 0.87 C ATOM 457 OD1 ASN A 30 6.368 -8.072 -4.395 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.888 -10.227 -4.032 1.00 1.08 N ATOM 0 H ASN A 30 4.843 -6.570 -3.300 1.00 0.49 H new ATOM 0 HA ASN A 30 2.318 -7.982 -3.668 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.579 -9.651 -4.775 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.970 -8.067 -5.413 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.870 -10.471 -3.903 1.00 1.08 H new ATOM 0 HD22 ASN A 30 5.170 -10.948 -3.958 1.00 1.08 H new ATOM 465 N LYS A 31 2.561 -9.790 -1.885 1.00 0.60 N ATOM 466 CA LYS A 31 2.334 -10.390 -0.559 1.00 0.67 C ATOM 467 C LYS A 31 3.612 -10.962 0.085 1.00 0.81 C ATOM 468 O LYS A 31 3.655 -11.185 1.296 1.00 0.99 O ATOM 469 CB LYS A 31 1.242 -11.466 -0.664 1.00 0.82 C ATOM 470 CG LYS A 31 1.739 -12.827 -1.127 1.00 0.89 C ATOM 471 CD LYS A 31 2.220 -13.657 0.050 1.00 1.58 C ATOM 472 CE LYS A 31 1.097 -14.483 0.643 1.00 2.00 C ATOM 473 NZ LYS A 31 1.493 -15.106 1.931 1.00 2.72 N ATOM 0 H LYS A 31 1.940 -10.142 -2.614 1.00 0.60 H new ATOM 0 HA LYS A 31 2.005 -9.590 0.104 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.767 -11.579 0.310 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.474 -11.120 -1.355 1.00 0.82 H new ATOM 0 HG2 LYS A 31 0.938 -13.354 -1.646 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.551 -12.698 -1.842 1.00 0.89 H new ATOM 0 HD2 LYS A 31 3.026 -14.316 -0.273 1.00 1.58 H new ATOM 0 HD3 LYS A 31 2.633 -13.000 0.815 1.00 1.58 H new ATOM 0 HE2 LYS A 31 0.223 -13.850 0.799 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.806 -15.261 -0.063 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 0.699 -15.663 2.306 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 2.311 -15.729 1.778 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 1.747 -14.363 2.613 1.00 2.72 H new ATOM 487 N PHE A 32 4.642 -11.198 -0.719 1.00 0.88 N ATOM 488 CA PHE A 32 5.882 -11.790 -0.232 1.00 1.15 C ATOM 489 C PHE A 32 6.874 -10.733 0.246 1.00 1.25 C ATOM 490 O PHE A 32 8.036 -11.044 0.506 1.00 1.58 O ATOM 491 CB PHE A 32 6.524 -12.644 -1.327 1.00 1.33 C ATOM 492 CG PHE A 32 5.724 -13.869 -1.665 1.00 1.42 C ATOM 493 CD1 PHE A 32 5.818 -15.013 -0.889 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.884 -13.880 -2.768 1.00 1.55 C ATOM 495 CE1 PHE A 32 5.087 -16.144 -1.206 1.00 1.72 C ATOM 496 CE2 PHE A 32 4.156 -15.007 -3.089 1.00 1.79 C ATOM 497 CZ PHE A 32 4.234 -16.135 -2.274 1.00 1.84 C ATOM 0 H PHE A 32 4.642 -10.987 -1.717 1.00 0.88 H new ATOM 0 HA PHE A 32 5.628 -12.417 0.623 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.648 -12.039 -2.225 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.521 -12.946 -1.006 1.00 1.33 H new ATOM 0 HD1 PHE A 32 6.469 -15.022 -0.027 1.00 1.57 H new ATOM 0 HD2 PHE A 32 4.799 -12.996 -3.383 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.191 -17.037 -0.608 1.00 1.72 H new ATOM 0 HE2 PHE A 32 3.528 -15.015 -3.968 1.00 1.79 H new ATOM 0 HZ PHE A 32 3.622 -16.999 -2.486 1.00 1.84 H new ATOM 507 N GLY A 33 6.421 -9.492 0.354 1.00 1.02 N ATOM 508 CA GLY A 33 7.277 -8.420 0.833 1.00 1.13 C ATOM 509 C GLY A 33 8.432 -8.129 -0.104 1.00 1.18 C ATOM 510 O GLY A 33 9.534 -7.806 0.338 1.00 1.33 O ATOM 0 H GLY A 33 5.471 -9.205 0.118 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.682 -7.516 0.961 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.669 -8.685 1.815 1.00 1.13 H new ATOM 514 N LYS A 34 8.187 -8.253 -1.398 1.00 1.09 N ATOM 515 CA LYS A 34 9.208 -7.962 -2.391 1.00 1.16 C ATOM 516 C LYS A 34 8.954 -6.583 -2.999 1.00 1.09 C ATOM 517 O LYS A 34 7.840 -6.065 -2.923 1.00 1.06 O ATOM 518 CB LYS A 34 9.218 -9.049 -3.474 1.00 1.21 C ATOM 519 CG LYS A 34 10.441 -9.023 -4.382 1.00 1.70 C ATOM 520 CD LYS A 34 11.738 -9.151 -3.590 1.00 1.87 C ATOM 521 CE LYS A 34 11.750 -10.401 -2.722 1.00 1.99 C ATOM 522 NZ LYS A 34 13.014 -10.530 -1.952 1.00 2.39 N ATOM 0 H LYS A 34 7.292 -8.553 -1.785 1.00 1.09 H new ATOM 0 HA LYS A 34 10.188 -7.955 -1.913 1.00 1.16 H new ATOM 0 HB2 LYS A 34 9.159 -10.025 -2.992 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.323 -8.942 -4.087 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.375 -9.837 -5.104 1.00 1.70 H new ATOM 0 HG3 LYS A 34 10.452 -8.093 -4.950 1.00 1.70 H new ATOM 0 HD2 LYS A 34 12.583 -9.178 -4.278 1.00 1.87 H new ATOM 0 HD3 LYS A 34 11.868 -8.270 -2.961 1.00 1.87 H new ATOM 0 HE2 LYS A 34 10.906 -10.372 -2.032 1.00 1.99 H new ATOM 0 HE3 LYS A 34 11.617 -11.281 -3.351 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 12.982 -11.394 -1.374 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 13.817 -10.584 -2.610 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 13.129 -9.703 -1.332 1.00 2.39 H new ATOM 536 N SER A 35 9.991 -5.986 -3.574 1.00 1.24 N ATOM 537 CA SER A 35 9.879 -4.668 -4.178 1.00 1.24 C ATOM 538 C SER A 35 8.941 -4.697 -5.381 1.00 1.03 C ATOM 539 O SER A 35 9.153 -5.452 -6.333 1.00 1.11 O ATOM 540 CB SER A 35 11.260 -4.169 -4.604 1.00 1.52 C ATOM 541 OG SER A 35 12.188 -4.276 -3.537 1.00 2.05 O ATOM 0 H SER A 35 10.922 -6.398 -3.634 1.00 1.24 H new ATOM 0 HA SER A 35 9.463 -3.986 -3.436 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.613 -4.748 -5.458 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.192 -3.131 -4.929 1.00 1.52 H new ATOM 0 HG SER A 35 13.065 -3.953 -3.832 1.00 2.05 H new ATOM 547 N MET A 36 7.901 -3.882 -5.323 1.00 0.86 N ATOM 548 CA MET A 36 6.940 -3.781 -6.409 1.00 0.70 C ATOM 549 C MET A 36 6.622 -2.313 -6.659 1.00 0.69 C ATOM 550 O MET A 36 6.943 -1.460 -5.830 1.00 0.94 O ATOM 551 CB MET A 36 5.664 -4.557 -6.065 1.00 0.58 C ATOM 552 CG MET A 36 4.893 -3.957 -4.903 1.00 0.87 C ATOM 553 SD MET A 36 3.407 -3.079 -5.424 1.00 0.90 S ATOM 554 CE MET A 36 2.244 -4.432 -5.575 1.00 0.45 C ATOM 0 H MET A 36 7.700 -3.276 -4.528 1.00 0.86 H new ATOM 0 HA MET A 36 7.366 -4.216 -7.313 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.018 -4.589 -6.943 1.00 0.58 H new ATOM 0 HB3 MET A 36 5.927 -5.587 -5.825 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.615 -4.751 -4.210 1.00 0.87 H new ATOM 0 HG3 MET A 36 5.542 -3.271 -4.359 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.530 -4.212 -6.369 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.782 -5.349 -5.815 1.00 0.45 H new ATOM 0 HE3 MET A 36 1.711 -4.560 -4.633 1.00 0.45 H new ATOM 564 N ASN A 37 6.011 -2.017 -7.795 1.00 0.61 N ATOM 565 CA ASN A 37 5.740 -0.636 -8.170 1.00 0.63 C ATOM 566 C ASN A 37 4.321 -0.494 -8.701 1.00 0.51 C ATOM 567 O ASN A 37 3.964 -1.097 -9.714 1.00 0.64 O ATOM 568 CB ASN A 37 6.735 -0.166 -9.245 1.00 0.87 C ATOM 569 CG ASN A 37 8.188 -0.368 -8.845 1.00 1.13 C ATOM 570 OD1 ASN A 37 8.813 0.514 -8.253 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.731 -1.533 -9.169 1.00 1.15 N ATOM 0 H ASN A 37 5.694 -2.711 -8.472 1.00 0.61 H new ATOM 0 HA ASN A 37 5.852 -0.017 -7.280 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.541 -0.707 -10.171 1.00 0.87 H new ATOM 0 HB3 ASN A 37 6.565 0.891 -9.451 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.703 -1.727 -8.928 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.177 -2.235 -9.659 1.00 1.15 H new ATOM 578 N MET A 38 3.505 0.291 -8.013 1.00 0.50 N ATOM 579 CA MET A 38 2.164 0.578 -8.494 1.00 0.52 C ATOM 580 C MET A 38 1.894 2.073 -8.471 1.00 0.58 C ATOM 581 O MET A 38 2.027 2.721 -7.433 1.00 0.63 O ATOM 582 CB MET A 38 1.085 -0.147 -7.683 1.00 0.54 C ATOM 583 CG MET A 38 -0.312 0.147 -8.207 1.00 0.74 C ATOM 584 SD MET A 38 -1.646 -0.681 -7.315 1.00 0.73 S ATOM 585 CE MET A 38 -1.086 -2.378 -7.247 1.00 0.76 C ATOM 0 H MET A 38 3.746 0.737 -7.128 1.00 0.50 H new ATOM 0 HA MET A 38 2.116 0.211 -9.519 1.00 0.52 H new ATOM 0 HB2 MET A 38 1.266 -1.221 -7.716 1.00 0.54 H new ATOM 0 HB3 MET A 38 1.152 0.155 -6.638 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.481 1.223 -8.167 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.360 -0.144 -9.256 1.00 0.74 H new ATOM 0 HE1 MET A 38 -1.914 -3.023 -6.952 1.00 0.76 H new ATOM 0 HE2 MET A 38 -0.722 -2.681 -8.229 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.280 -2.466 -6.518 1.00 0.76 H new ATOM 595 N PRO A 39 1.534 2.635 -9.629 1.00 0.67 N ATOM 596 CA PRO A 39 1.128 4.035 -9.745 1.00 0.79 C ATOM 597 C PRO A 39 -0.307 4.254 -9.269 1.00 0.70 C ATOM 598 O PRO A 39 -0.969 3.323 -8.802 1.00 0.79 O ATOM 599 CB PRO A 39 1.228 4.291 -11.247 1.00 0.99 C ATOM 600 CG PRO A 39 0.922 2.971 -11.862 1.00 1.06 C ATOM 601 CD PRO A 39 1.504 1.943 -10.933 1.00 0.75 C ATOM 0 HA PRO A 39 1.741 4.699 -9.136 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.520 5.054 -11.569 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.222 4.640 -11.526 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -0.153 2.832 -11.975 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.360 2.892 -12.857 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.891 1.043 -10.896 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.501 1.636 -11.248 1.00 0.75 H new ATOM 609 N GLU A 40 -0.787 5.478 -9.403 1.00 0.75 N ATOM 610 CA GLU A 40 -2.148 5.806 -9.017 1.00 0.81 C ATOM 611 C GLU A 40 -3.104 5.587 -10.188 1.00 0.68 C ATOM 612 O GLU A 40 -2.680 5.452 -11.337 1.00 0.79 O ATOM 613 CB GLU A 40 -2.229 7.251 -8.533 1.00 1.09 C ATOM 614 CG GLU A 40 -1.850 8.274 -9.584 1.00 1.50 C ATOM 615 CD GLU A 40 -1.977 9.688 -9.072 1.00 2.02 C ATOM 616 OE1 GLU A 40 -3.120 10.165 -8.916 1.00 2.41 O ATOM 617 OE2 GLU A 40 -0.936 10.332 -8.822 1.00 2.58 O ATOM 0 H GLU A 40 -0.253 6.263 -9.777 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.443 5.147 -8.201 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -3.245 7.453 -8.193 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.574 7.372 -7.670 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -0.824 8.097 -9.908 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.487 8.147 -10.459 1.00 1.50 H new ATOM 624 N GLY A 41 -4.394 5.549 -9.886 1.00 0.68 N ATOM 625 CA GLY A 41 -5.399 5.297 -10.898 1.00 0.66 C ATOM 626 C GLY A 41 -5.590 3.818 -11.133 1.00 0.58 C ATOM 627 O GLY A 41 -6.396 3.403 -11.964 1.00 0.76 O ATOM 0 H GLY A 41 -4.765 5.690 -8.947 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.345 5.743 -10.591 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.107 5.780 -11.831 1.00 0.66 H new ATOM 631 N LYS A 42 -4.828 3.024 -10.400 1.00 0.50 N ATOM 632 CA LYS A 42 -4.953 1.580 -10.448 1.00 0.47 C ATOM 633 C LYS A 42 -6.194 1.137 -9.693 1.00 0.40 C ATOM 634 O LYS A 42 -6.367 1.474 -8.517 1.00 0.43 O ATOM 635 CB LYS A 42 -3.717 0.925 -9.837 1.00 0.58 C ATOM 636 CG LYS A 42 -2.488 0.961 -10.730 1.00 0.78 C ATOM 637 CD LYS A 42 -2.480 -0.196 -11.715 1.00 1.21 C ATOM 638 CE LYS A 42 -1.189 -0.228 -12.517 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.145 -1.368 -13.469 1.00 2.29 N ATOM 0 H LYS A 42 -4.110 3.361 -9.759 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.041 1.272 -11.490 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.483 1.423 -8.896 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.950 -0.113 -9.599 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.461 1.904 -11.275 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.589 0.923 -10.115 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.600 -1.136 -11.176 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.329 -0.106 -12.392 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.083 0.707 -13.068 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.342 -0.294 -11.835 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.247 -1.348 -13.993 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.220 -2.262 -12.943 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -1.938 -1.292 -14.138 1.00 2.29 H new ATOM 653 N VAL A 43 -7.056 0.406 -10.377 1.00 0.42 N ATOM 654 CA VAL A 43 -8.229 -0.171 -9.749 1.00 0.41 C ATOM 655 C VAL A 43 -7.811 -1.373 -8.917 1.00 0.39 C ATOM 656 O VAL A 43 -7.644 -2.477 -9.440 1.00 0.54 O ATOM 657 CB VAL A 43 -9.284 -0.602 -10.787 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.504 -1.195 -10.098 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.679 0.578 -11.667 1.00 0.51 C ATOM 0 H VAL A 43 -6.964 0.198 -11.371 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.682 0.591 -9.115 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.847 -1.372 -11.423 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.237 -1.493 -10.848 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.205 -2.067 -9.516 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.945 -0.451 -9.435 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.424 0.256 -12.394 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.096 1.371 -11.046 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.799 0.952 -12.191 1.00 0.51 H new ATOM 669 N MET A 44 -7.586 -1.149 -7.636 1.00 0.31 N ATOM 670 CA MET A 44 -7.190 -2.222 -6.748 1.00 0.31 C ATOM 671 C MET A 44 -8.425 -2.912 -6.218 1.00 0.29 C ATOM 672 O MET A 44 -9.089 -2.403 -5.318 1.00 0.40 O ATOM 673 CB MET A 44 -6.365 -1.678 -5.576 1.00 0.39 C ATOM 674 CG MET A 44 -5.102 -0.940 -5.993 1.00 0.49 C ATOM 675 SD MET A 44 -4.130 -0.387 -4.577 1.00 0.59 S ATOM 676 CE MET A 44 -5.106 0.956 -3.931 1.00 0.69 C ATOM 0 H MET A 44 -7.671 -0.236 -7.189 1.00 0.31 H new ATOM 0 HA MET A 44 -6.577 -2.931 -7.305 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.989 -1.004 -4.989 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.090 -2.507 -4.924 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.492 -1.593 -6.616 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.373 -0.078 -6.603 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.451 1.688 -3.459 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.654 1.432 -4.744 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.811 0.572 -3.194 1.00 0.69 H new ATOM 686 N GLU A 45 -8.743 -4.062 -6.776 1.00 0.32 N ATOM 687 CA GLU A 45 -9.876 -4.824 -6.299 1.00 0.29 C ATOM 688 C GLU A 45 -9.394 -5.889 -5.336 1.00 0.27 C ATOM 689 O GLU A 45 -8.598 -6.759 -5.699 1.00 0.35 O ATOM 690 CB GLU A 45 -10.653 -5.459 -7.449 1.00 0.39 C ATOM 691 CG GLU A 45 -11.914 -6.179 -6.991 1.00 0.39 C ATOM 692 CD GLU A 45 -12.660 -6.863 -8.116 1.00 0.52 C ATOM 693 OE1 GLU A 45 -13.410 -6.178 -8.846 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.529 -8.094 -8.257 1.00 0.73 O ATOM 0 H GLU A 45 -8.237 -4.486 -7.554 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.556 -4.144 -5.786 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.924 -4.685 -8.168 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -10.007 -6.166 -7.970 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.646 -6.921 -6.239 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.578 -5.462 -6.509 1.00 0.39 H new ATOM 701 N THR A 46 -9.858 -5.793 -4.107 1.00 0.22 N ATOM 702 CA THR A 46 -9.457 -6.715 -3.065 1.00 0.26 C ATOM 703 C THR A 46 -10.163 -8.050 -3.253 1.00 0.31 C ATOM 704 O THR A 46 -11.127 -8.143 -4.016 1.00 0.31 O ATOM 705 CB THR A 46 -9.780 -6.149 -1.669 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.189 -6.217 -1.416 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.320 -4.704 -1.565 1.00 0.33 C ATOM 0 H THR A 46 -10.520 -5.078 -3.804 1.00 0.22 H new ATOM 0 HA THR A 46 -8.379 -6.859 -3.136 1.00 0.26 H new ATOM 0 HB THR A 46 -9.252 -6.749 -0.928 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.344 -6.614 -0.533 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.555 -4.318 -0.573 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.244 -4.652 -1.729 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.831 -4.104 -2.318 1.00 0.33 H new ATOM 715 N ARG A 47 -9.697 -9.083 -2.558 1.00 0.46 N ATOM 716 CA ARG A 47 -10.327 -10.397 -2.627 1.00 0.55 C ATOM 717 C ARG A 47 -11.717 -10.380 -1.990 1.00 0.48 C ATOM 718 O ARG A 47 -12.441 -11.374 -2.027 1.00 0.53 O ATOM 719 CB ARG A 47 -9.457 -11.462 -1.958 1.00 0.82 C ATOM 720 CG ARG A 47 -8.164 -11.745 -2.705 1.00 1.00 C ATOM 721 CD ARG A 47 -7.540 -13.056 -2.254 1.00 0.98 C ATOM 722 NE ARG A 47 -8.438 -14.188 -2.488 1.00 1.56 N ATOM 723 CZ ARG A 47 -8.053 -15.464 -2.526 1.00 2.17 C ATOM 724 NH1 ARG A 47 -6.785 -15.796 -2.316 1.00 2.46 N ATOM 725 NH2 ARG A 47 -8.953 -16.406 -2.773 1.00 3.05 N ATOM 0 H ARG A 47 -8.886 -9.036 -1.941 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.434 -10.649 -3.682 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.219 -11.141 -0.944 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.028 -12.386 -1.874 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.362 -11.784 -3.776 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.460 -10.929 -2.540 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -6.604 -13.217 -2.788 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.296 -12.998 -1.193 1.00 0.98 H new ATOM 0 HE ARG A 47 -9.427 -13.987 -2.632 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -6.093 -15.072 -2.123 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -6.502 -16.776 -2.348 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -9.928 -16.151 -2.931 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -8.670 -17.386 -2.805 1.00 3.05 H new ATOM 739 N ASP A 48 -12.081 -9.241 -1.410 1.00 0.45 N ATOM 740 CA ASP A 48 -13.411 -9.051 -0.844 1.00 0.50 C ATOM 741 C ASP A 48 -14.353 -8.555 -1.930 1.00 0.41 C ATOM 742 O ASP A 48 -15.555 -8.418 -1.711 1.00 0.54 O ATOM 743 CB ASP A 48 -13.387 -8.018 0.289 1.00 0.63 C ATOM 744 CG ASP A 48 -12.230 -8.203 1.244 1.00 1.33 C ATOM 745 OD1 ASP A 48 -11.103 -7.794 0.891 1.00 2.02 O ATOM 746 OD2 ASP A 48 -12.444 -8.736 2.355 1.00 1.66 O ATOM 0 H ASP A 48 -11.468 -8.431 -1.320 1.00 0.45 H new ATOM 0 HA ASP A 48 -13.750 -10.007 -0.444 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.337 -7.018 -0.142 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -14.322 -8.079 0.846 1.00 0.63 H new ATOM 751 N GLY A 49 -13.788 -8.270 -3.096 1.00 0.30 N ATOM 752 CA GLY A 49 -14.556 -7.702 -4.182 1.00 0.34 C ATOM 753 C GLY A 49 -14.714 -6.207 -4.027 1.00 0.33 C ATOM 754 O GLY A 49 -15.763 -5.645 -4.330 1.00 0.46 O ATOM 0 H GLY A 49 -12.802 -8.425 -3.308 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -14.064 -7.920 -5.130 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.539 -8.171 -4.218 1.00 0.34 H new ATOM 758 N THR A 50 -13.662 -5.565 -3.544 1.00 0.27 N ATOM 759 CA THR A 50 -13.686 -4.135 -3.292 1.00 0.30 C ATOM 760 C THR A 50 -12.772 -3.408 -4.259 1.00 0.27 C ATOM 761 O THR A 50 -11.559 -3.590 -4.227 1.00 0.27 O ATOM 762 CB THR A 50 -13.229 -3.838 -1.855 1.00 0.34 C ATOM 763 OG1 THR A 50 -13.947 -4.677 -0.939 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.461 -2.378 -1.499 1.00 0.41 C ATOM 0 H THR A 50 -12.776 -6.016 -3.318 1.00 0.27 H new ATOM 0 HA THR A 50 -14.710 -3.787 -3.430 1.00 0.30 H new ATOM 0 HB THR A 50 -12.161 -4.043 -1.785 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.653 -4.488 -0.023 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.129 -2.195 -0.477 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.898 -1.743 -2.183 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.523 -2.148 -1.582 1.00 0.41 H new ATOM 772 N LYS A 51 -13.359 -2.594 -5.119 1.00 0.30 N ATOM 773 CA LYS A 51 -12.594 -1.823 -6.071 1.00 0.32 C ATOM 774 C LYS A 51 -12.144 -0.504 -5.464 1.00 0.32 C ATOM 775 O LYS A 51 -12.926 0.438 -5.328 1.00 0.41 O ATOM 776 CB LYS A 51 -13.406 -1.563 -7.329 1.00 0.41 C ATOM 777 CG LYS A 51 -13.393 -2.704 -8.319 1.00 0.58 C ATOM 778 CD LYS A 51 -13.972 -2.261 -9.644 1.00 0.63 C ATOM 779 CE LYS A 51 -14.054 -3.410 -10.629 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.994 -4.473 -10.180 1.00 1.29 N ATOM 0 H LYS A 51 -14.368 -2.453 -5.174 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.711 -2.404 -6.336 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.438 -1.354 -7.046 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -13.022 -0.668 -7.818 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.372 -3.058 -8.462 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.969 -3.542 -7.925 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.967 -1.845 -9.486 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.356 -1.465 -10.063 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -14.374 -3.031 -11.600 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -13.062 -3.840 -10.766 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -15.535 -4.826 -10.996 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -14.456 -5.256 -9.757 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -15.649 -4.081 -9.474 1.00 1.29 H new ATOM 794 N ILE A 52 -10.881 -0.454 -5.093 1.00 0.28 N ATOM 795 CA ILE A 52 -10.297 0.727 -4.494 1.00 0.30 C ATOM 796 C ILE A 52 -9.345 1.399 -5.474 1.00 0.28 C ATOM 797 O ILE A 52 -8.295 0.854 -5.810 1.00 0.34 O ATOM 798 CB ILE A 52 -9.534 0.358 -3.203 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.492 -0.277 -2.192 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.859 1.582 -2.603 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.811 -0.794 -0.943 1.00 0.44 C ATOM 0 H ILE A 52 -10.230 -1.232 -5.199 1.00 0.28 H new ATOM 0 HA ILE A 52 -11.103 1.418 -4.245 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.757 -0.364 -3.455 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.243 0.459 -1.906 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -11.020 -1.100 -2.674 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.328 1.296 -1.695 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -8.152 1.996 -3.321 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.613 2.332 -2.362 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.555 -1.229 -0.276 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -9.080 -1.555 -1.216 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.307 0.029 -0.436 1.00 0.44 H new ATOM 813 N ILE A 53 -9.725 2.573 -5.954 1.00 0.38 N ATOM 814 CA ILE A 53 -8.878 3.321 -6.868 1.00 0.40 C ATOM 815 C ILE A 53 -7.752 3.984 -6.097 1.00 0.43 C ATOM 816 O ILE A 53 -7.986 4.777 -5.183 1.00 0.56 O ATOM 817 CB ILE A 53 -9.664 4.392 -7.669 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.511 3.735 -8.767 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.719 5.428 -8.277 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.686 2.931 -8.253 1.00 0.85 C ATOM 0 H ILE A 53 -10.610 3.026 -5.727 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.475 2.610 -7.589 1.00 0.40 H new ATOM 0 HB ILE A 53 -10.330 4.904 -6.975 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.882 4.511 -9.436 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.871 3.082 -9.361 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -9.297 6.166 -8.833 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -8.164 5.926 -7.482 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -8.021 4.932 -8.951 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.230 2.502 -9.095 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.325 2.130 -7.608 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -12.351 3.581 -7.685 1.00 0.85 H new ATOM 832 N MET A 54 -6.536 3.630 -6.452 1.00 0.45 N ATOM 833 CA MET A 54 -5.373 4.208 -5.815 1.00 0.56 C ATOM 834 C MET A 54 -5.148 5.613 -6.361 1.00 0.57 C ATOM 835 O MET A 54 -5.433 5.875 -7.523 1.00 0.87 O ATOM 836 CB MET A 54 -4.149 3.329 -6.065 1.00 0.68 C ATOM 837 CG MET A 54 -3.060 3.532 -5.032 1.00 0.74 C ATOM 838 SD MET A 54 -1.606 2.500 -5.302 1.00 0.72 S ATOM 839 CE MET A 54 -0.601 2.977 -3.898 1.00 0.88 C ATOM 0 H MET A 54 -6.327 2.945 -7.178 1.00 0.45 H new ATOM 0 HA MET A 54 -5.535 4.267 -4.739 1.00 0.56 H new ATOM 0 HB2 MET A 54 -4.453 2.282 -6.065 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.749 3.545 -7.056 1.00 0.68 H new ATOM 0 HG2 MET A 54 -2.758 4.579 -5.036 1.00 0.74 H new ATOM 0 HG3 MET A 54 -3.466 3.321 -4.043 1.00 0.74 H new ATOM 0 HE1 MET A 54 0.014 2.132 -3.587 1.00 0.88 H new ATOM 0 HE2 MET A 54 0.043 3.811 -4.178 1.00 0.88 H new ATOM 0 HE3 MET A 54 -1.247 3.279 -3.074 1.00 0.88 H new ATOM 849 N LYS A 55 -4.658 6.516 -5.532 1.00 0.71 N ATOM 850 CA LYS A 55 -4.488 7.904 -5.946 1.00 0.78 C ATOM 851 C LYS A 55 -3.138 8.441 -5.499 1.00 1.43 C ATOM 852 O LYS A 55 -2.388 7.748 -4.818 1.00 2.27 O ATOM 853 CB LYS A 55 -5.594 8.777 -5.358 1.00 1.18 C ATOM 854 CG LYS A 55 -6.977 8.526 -5.935 1.00 1.66 C ATOM 855 CD LYS A 55 -7.036 8.872 -7.412 1.00 2.11 C ATOM 856 CE LYS A 55 -8.471 8.995 -7.896 1.00 2.40 C ATOM 857 NZ LYS A 55 -9.195 10.092 -7.201 1.00 2.84 N ATOM 0 H LYS A 55 -4.371 6.319 -4.573 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.541 7.934 -7.034 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.630 8.616 -4.281 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -5.334 9.824 -5.516 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -7.246 7.479 -5.795 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -7.712 9.120 -5.392 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -6.509 9.810 -7.589 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -6.521 8.103 -7.988 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -8.478 9.178 -8.970 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -8.993 8.053 -7.730 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -9.973 10.430 -7.803 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -9.581 9.739 -6.302 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -8.538 10.876 -7.012 1.00 2.84 H new ATOM 871 N GLY A 56 -2.835 9.676 -5.891 1.00 1.46 N ATOM 872 CA GLY A 56 -1.632 10.329 -5.412 1.00 2.18 C ATOM 873 C GLY A 56 -1.730 10.625 -3.931 1.00 2.19 C ATOM 874 O GLY A 56 -0.743 10.545 -3.202 1.00 2.50 O ATOM 0 H GLY A 56 -3.401 10.234 -6.531 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -0.768 9.693 -5.603 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -1.473 11.256 -5.962 1.00 2.18 H new ATOM 878 N ASN A 57 -2.940 10.965 -3.495 1.00 2.02 N ATOM 879 CA ASN A 57 -3.233 11.140 -2.075 1.00 2.15 C ATOM 880 C ASN A 57 -3.078 9.823 -1.336 1.00 1.68 C ATOM 881 O ASN A 57 -2.784 9.803 -0.145 1.00 1.87 O ATOM 882 CB ASN A 57 -4.650 11.696 -1.867 1.00 2.49 C ATOM 883 CG ASN A 57 -5.704 10.981 -2.699 1.00 2.39 C ATOM 884 OD1 ASN A 57 -5.989 11.388 -3.824 1.00 2.99 O ATOM 885 ND2 ASN A 57 -6.294 9.918 -2.167 1.00 2.01 N ATOM 0 H ASN A 57 -3.738 11.126 -4.109 1.00 2.02 H new ATOM 0 HA ASN A 57 -2.520 11.860 -1.672 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -4.913 11.616 -0.812 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -4.657 12.757 -2.117 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.007 9.413 -2.694 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.035 9.606 -1.231 1.00 2.01 H new ATOM 892 N GLU A 58 -3.266 8.725 -2.056 1.00 1.20 N ATOM 893 CA GLU A 58 -3.133 7.402 -1.477 1.00 0.96 C ATOM 894 C GLU A 58 -1.871 6.739 -1.971 1.00 1.36 C ATOM 895 O GLU A 58 -1.908 5.657 -2.559 1.00 2.18 O ATOM 896 CB GLU A 58 -4.339 6.534 -1.811 1.00 0.98 C ATOM 897 CG GLU A 58 -5.040 6.053 -0.569 1.00 1.73 C ATOM 898 CD GLU A 58 -5.707 7.189 0.176 1.00 2.85 C ATOM 899 OE1 GLU A 58 -6.867 7.517 -0.140 1.00 3.54 O ATOM 900 OE2 GLU A 58 -5.081 7.742 1.102 1.00 3.43 O ATOM 0 H GLU A 58 -3.512 8.729 -3.046 1.00 1.20 H new ATOM 0 HA GLU A 58 -3.079 7.513 -0.394 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -5.037 7.102 -2.426 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -4.018 5.677 -2.403 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -5.788 5.307 -0.839 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -4.321 5.561 0.086 1.00 1.73 H new ATOM 907 N ILE A 59 -0.752 7.396 -1.739 1.00 1.30 N ATOM 908 CA ILE A 59 0.510 6.896 -2.214 1.00 1.88 C ATOM 909 C ILE A 59 1.020 5.784 -1.304 1.00 2.09 C ATOM 910 O ILE A 59 0.693 5.737 -0.117 1.00 2.60 O ATOM 911 CB ILE A 59 1.560 8.025 -2.331 1.00 2.49 C ATOM 912 CG1 ILE A 59 2.748 7.561 -3.173 1.00 2.94 C ATOM 913 CG2 ILE A 59 2.026 8.469 -0.949 1.00 3.01 C ATOM 914 CD1 ILE A 59 3.794 8.633 -3.405 1.00 3.35 C ATOM 0 H ILE A 59 -0.697 8.275 -1.225 1.00 1.30 H new ATOM 0 HA ILE A 59 0.351 6.488 -3.212 1.00 1.88 H new ATOM 0 HB ILE A 59 1.096 8.878 -2.826 1.00 2.49 H new ATOM 0 HG12 ILE A 59 3.218 6.709 -2.682 1.00 2.94 H new ATOM 0 HG13 ILE A 59 2.382 7.210 -4.138 1.00 2.94 H new ATOM 0 HG21 ILE A 59 2.765 9.264 -1.052 1.00 3.01 H new ATOM 0 HG22 ILE A 59 1.173 8.838 -0.379 1.00 3.01 H new ATOM 0 HG23 ILE A 59 2.474 7.623 -0.427 1.00 3.01 H new ATOM 0 HD11 ILE A 59 4.604 8.226 -4.010 1.00 3.35 H new ATOM 0 HD12 ILE A 59 3.341 9.477 -3.925 1.00 3.35 H new ATOM 0 HD13 ILE A 59 4.190 8.968 -2.447 1.00 3.35 H new ATOM 926 N PHE A 60 1.821 4.898 -1.872 1.00 2.28 N ATOM 927 CA PHE A 60 2.286 3.717 -1.164 1.00 2.66 C ATOM 928 C PHE A 60 3.402 4.037 -0.171 1.00 1.77 C ATOM 929 O PHE A 60 3.486 3.413 0.887 1.00 2.14 O ATOM 930 CB PHE A 60 2.755 2.658 -2.168 1.00 3.63 C ATOM 931 CG PHE A 60 3.836 3.112 -3.113 1.00 3.96 C ATOM 932 CD1 PHE A 60 3.520 3.849 -4.244 1.00 4.39 C ATOM 933 CD2 PHE A 60 5.168 2.810 -2.864 1.00 4.13 C ATOM 934 CE1 PHE A 60 4.508 4.274 -5.111 1.00 4.85 C ATOM 935 CE2 PHE A 60 6.159 3.235 -3.725 1.00 4.56 C ATOM 936 CZ PHE A 60 5.833 3.933 -4.864 1.00 4.87 C ATOM 0 H PHE A 60 2.165 4.976 -2.829 1.00 2.28 H new ATOM 0 HA PHE A 60 1.446 3.329 -0.587 1.00 2.66 H new ATOM 0 HB2 PHE A 60 3.117 1.790 -1.616 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.897 2.328 -2.753 1.00 3.63 H new ATOM 0 HD1 PHE A 60 2.488 4.094 -4.450 1.00 4.39 H new ATOM 0 HD2 PHE A 60 5.431 2.237 -1.987 1.00 4.13 H new ATOM 0 HE1 PHE A 60 4.252 4.868 -5.976 1.00 4.85 H new ATOM 0 HE2 PHE A 60 7.194 3.019 -3.504 1.00 4.56 H new ATOM 0 HZ PHE A 60 6.604 4.216 -5.565 1.00 4.87 H new ATOM 946 N ARG A 61 4.236 5.021 -0.512 1.00 1.34 N ATOM 947 CA ARG A 61 5.435 5.350 0.269 1.00 1.41 C ATOM 948 C ARG A 61 6.400 4.163 0.303 1.00 1.27 C ATOM 949 O ARG A 61 7.326 4.100 -0.500 1.00 1.80 O ATOM 950 CB ARG A 61 5.075 5.788 1.698 1.00 2.01 C ATOM 951 CG ARG A 61 4.264 7.074 1.760 1.00 2.97 C ATOM 952 CD ARG A 61 3.930 7.458 3.194 1.00 3.85 C ATOM 953 NE ARG A 61 3.132 6.429 3.863 1.00 4.38 N ATOM 954 CZ ARG A 61 2.628 6.553 5.095 1.00 5.08 C ATOM 955 NH1 ARG A 61 2.835 7.659 5.802 1.00 5.37 N ATOM 956 NH2 ARG A 61 1.913 5.568 5.625 1.00 5.75 N ATOM 0 H ARG A 61 4.102 5.611 -1.333 1.00 1.34 H new ATOM 0 HA ARG A 61 5.928 6.188 -0.223 1.00 1.41 H new ATOM 0 HB2 ARG A 61 4.511 4.990 2.181 1.00 2.01 H new ATOM 0 HB3 ARG A 61 5.994 5.921 2.270 1.00 2.01 H new ATOM 0 HG2 ARG A 61 4.824 7.881 1.288 1.00 2.97 H new ATOM 0 HG3 ARG A 61 3.342 6.951 1.192 1.00 2.97 H new ATOM 0 HD2 ARG A 61 4.853 7.621 3.751 1.00 3.85 H new ATOM 0 HD3 ARG A 61 3.384 8.401 3.199 1.00 3.85 H new ATOM 0 HE ARG A 61 2.949 5.562 3.357 1.00 4.38 H new ATOM 0 HH11 ARG A 61 3.383 8.423 5.405 1.00 5.37 H new ATOM 0 HH12 ARG A 61 2.446 7.744 6.741 1.00 5.37 H new ATOM 0 HH21 ARG A 61 1.747 4.714 5.092 1.00 5.75 H new ATOM 0 HH22 ARG A 61 1.530 5.665 6.565 1.00 5.75 H new ATOM 970 N LEU A 62 6.138 3.217 1.209 1.00 1.17 N ATOM 971 CA LEU A 62 6.958 2.011 1.378 1.00 1.24 C ATOM 972 C LEU A 62 8.431 2.352 1.598 1.00 1.69 C ATOM 973 O LEU A 62 9.217 2.456 0.654 1.00 2.20 O ATOM 974 CB LEU A 62 6.794 1.068 0.180 1.00 1.13 C ATOM 975 CG LEU A 62 6.296 -0.341 0.520 1.00 1.09 C ATOM 976 CD1 LEU A 62 7.326 -1.103 1.339 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.971 -0.278 1.269 1.00 1.34 C ATOM 0 H LEU A 62 5.346 3.265 1.851 1.00 1.17 H new ATOM 0 HA LEU A 62 6.603 1.500 2.273 1.00 1.24 H new ATOM 0 HB2 LEU A 62 6.098 1.521 -0.526 1.00 1.13 H new ATOM 0 HB3 LEU A 62 7.754 0.983 -0.329 1.00 1.13 H new ATOM 0 HG LEU A 62 6.142 -0.874 -0.418 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.946 -2.099 1.566 1.00 1.43 H new ATOM 0 HD12 LEU A 62 8.252 -1.189 0.770 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.519 -0.568 2.269 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.636 -1.289 1.501 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.103 0.282 2.195 1.00 1.34 H new ATOM 0 HD23 LEU A 62 4.225 0.218 0.648 1.00 1.34 H new