USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 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 178:sc= -0.466 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.103 USER MOD Set 2.1: A 26 MET CE :methyl -159:sc= -0.289 (180deg=-0.766) USER MOD Set 2.2: A 44 MET CE :methyl -159:sc= -0.748 (180deg=-1.55) USER MOD Set 3.1: A 16 SER OG : rot 85:sc= 1.15 USER MOD Set 3.2: A 36 MET CE :methyl -150:sc= -1.24 (180deg=-3.05) USER MOD Set 4.1: A 9 THR OG1 : rot -119:sc= 0.014 USER MOD Set 4.2: A 19 HIS : no HD1:sc= 1.2 K(o=1.2,f=-4.4!) USER MOD Single : A 3 MET CE :methyl 148:sc= -0.471 (180deg=-1.79!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.946 K(o=0.95,f=-0.069) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 147:sc= 1.26 (180deg=0.774) USER MOD Single : A 28 MET CE :methyl -173:sc= -8.28! (180deg=-8.63!) USER MOD Single : A 30 ASN : amide:sc= -10.6! C(o=-11!,f=-4.8!) USER MOD Single : A 31 LYS NZ :NH3+ -176:sc= -0.0833 (180deg=-0.0933) USER MOD Single : A 34 LYS NZ :NH3+ 164:sc= -0.0297 (180deg=-0.296) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0.218 K(o=0.22,f=-5.4!) USER MOD Single : A 38 MET CE :methyl -158:sc= -0.111 (180deg=-0.733) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -177:sc= -11.8! (180deg=-12!) USER MOD Single : A 55 LYS NZ :NH3+ -165:sc= 1.16 (180deg=0.841) USER MOD Single : A 57 ASN : amide:sc= 0.43 K(o=0.43,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.002 -1.638 9.801 1.00 1.46 N ATOM 20 CA ASP A 2 7.054 -2.310 11.096 1.00 1.49 C ATOM 21 C ASP A 2 5.663 -2.616 11.617 1.00 1.38 C ATOM 22 O ASP A 2 5.496 -3.063 12.751 1.00 2.02 O ATOM 23 CB ASP A 2 7.827 -1.458 12.104 1.00 1.67 C ATOM 24 CG ASP A 2 9.272 -1.252 11.691 1.00 2.47 C ATOM 25 OD1 ASP A 2 9.543 -0.352 10.863 1.00 2.86 O ATOM 26 OD2 ASP A 2 10.148 -1.992 12.183 1.00 3.19 O ATOM 0 HA ASP A 2 7.574 -3.258 10.962 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.339 -0.489 12.208 1.00 1.67 H new ATOM 0 HB3 ASP A 2 7.795 -1.937 13.082 1.00 1.67 H new ATOM 31 N MET A 3 4.674 -2.360 10.775 1.00 1.15 N ATOM 32 CA MET A 3 3.267 -2.628 11.084 1.00 1.05 C ATOM 33 C MET A 3 2.748 -1.770 12.231 1.00 1.07 C ATOM 34 O MET A 3 1.594 -1.900 12.636 1.00 1.14 O ATOM 35 CB MET A 3 3.035 -4.103 11.408 1.00 1.24 C ATOM 36 CG MET A 3 3.222 -5.027 10.218 1.00 1.36 C ATOM 37 SD MET A 3 2.384 -6.607 10.431 1.00 1.67 S ATOM 38 CE MET A 3 0.696 -6.048 10.673 1.00 2.13 C ATOM 0 H MET A 3 4.820 -1.957 9.849 1.00 1.15 H new ATOM 0 HA MET A 3 2.709 -2.366 10.185 1.00 1.05 H new ATOM 0 HB2 MET A 3 3.720 -4.404 12.201 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.024 -4.226 11.796 1.00 1.24 H new ATOM 0 HG2 MET A 3 2.845 -4.538 9.320 1.00 1.36 H new ATOM 0 HG3 MET A 3 4.286 -5.202 10.062 1.00 1.36 H new ATOM 0 HE1 MET A 3 0.006 -6.788 10.268 1.00 2.13 H new ATOM 0 HE2 MET A 3 0.505 -5.918 11.738 1.00 2.13 H new ATOM 0 HE3 MET A 3 0.550 -5.098 10.160 1.00 2.13 H new ATOM 48 N SER A 4 3.588 -0.884 12.739 1.00 1.15 N ATOM 49 CA SER A 4 3.192 0.017 13.805 1.00 1.28 C ATOM 50 C SER A 4 2.146 0.998 13.289 1.00 1.07 C ATOM 51 O SER A 4 1.362 1.564 14.053 1.00 1.18 O ATOM 52 CB SER A 4 4.418 0.760 14.321 1.00 1.60 C ATOM 53 OG SER A 4 5.462 -0.147 14.638 1.00 2.47 O ATOM 0 H SER A 4 4.553 -0.770 12.428 1.00 1.15 H new ATOM 0 HA SER A 4 2.755 -0.553 14.625 1.00 1.28 H new ATOM 0 HB2 SER A 4 4.763 1.469 13.568 1.00 1.60 H new ATOM 0 HB3 SER A 4 4.152 1.339 15.206 1.00 1.60 H new ATOM 0 HG SER A 4 6.240 0.351 14.966 1.00 2.47 H new ATOM 59 N ASN A 5 2.141 1.182 11.978 1.00 0.92 N ATOM 60 CA ASN A 5 1.187 2.062 11.333 1.00 0.84 C ATOM 61 C ASN A 5 0.133 1.260 10.577 1.00 0.63 C ATOM 62 O ASN A 5 -0.945 1.768 10.291 1.00 0.61 O ATOM 63 CB ASN A 5 1.907 3.014 10.381 1.00 1.04 C ATOM 64 CG ASN A 5 2.814 3.988 11.110 1.00 1.37 C ATOM 65 OD1 ASN A 5 2.476 4.483 12.189 1.00 1.95 O ATOM 66 ND2 ASN A 5 3.983 4.238 10.546 1.00 1.83 N ATOM 0 H ASN A 5 2.793 0.729 11.338 1.00 0.92 H new ATOM 0 HA ASN A 5 0.685 2.645 12.105 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.497 2.435 9.671 1.00 1.04 H new ATOM 0 HB3 ASN A 5 1.170 3.572 9.803 1.00 1.04 H new ATOM 0 HD21 ASN A 5 4.647 4.862 11.004 1.00 1.83 H new ATOM 0 HD22 ASN A 5 4.221 3.807 9.653 1.00 1.83 H new ATOM 73 N VAL A 6 0.440 0.001 10.266 1.00 0.58 N ATOM 74 CA VAL A 6 -0.473 -0.847 9.497 1.00 0.45 C ATOM 75 C VAL A 6 -1.746 -1.133 10.281 1.00 0.46 C ATOM 76 O VAL A 6 -1.695 -1.536 11.443 1.00 0.57 O ATOM 77 CB VAL A 6 0.181 -2.192 9.098 1.00 0.47 C ATOM 78 CG1 VAL A 6 -0.787 -3.055 8.299 1.00 1.05 C ATOM 79 CG2 VAL A 6 1.449 -1.953 8.298 1.00 1.12 C ATOM 0 H VAL A 6 1.312 -0.455 10.534 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.716 -0.293 8.590 1.00 0.45 H new ATOM 0 HB VAL A 6 0.438 -2.723 10.015 1.00 0.47 H new ATOM 0 HG11 VAL A 6 -0.302 -3.994 8.032 1.00 1.05 H new ATOM 0 HG12 VAL A 6 -1.672 -3.262 8.901 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -1.081 -2.527 7.392 1.00 1.05 H new ATOM 0 HG21 VAL A 6 1.894 -2.910 8.027 1.00 1.12 H new ATOM 0 HG22 VAL A 6 1.208 -1.395 7.393 1.00 1.12 H new ATOM 0 HG23 VAL A 6 2.156 -1.381 8.899 1.00 1.12 H new ATOM 89 N VAL A 7 -2.887 -0.910 9.647 1.00 0.41 N ATOM 90 CA VAL A 7 -4.168 -1.198 10.272 1.00 0.48 C ATOM 91 C VAL A 7 -4.910 -2.305 9.520 1.00 0.44 C ATOM 92 O VAL A 7 -5.539 -3.168 10.134 1.00 0.58 O ATOM 93 CB VAL A 7 -5.053 0.071 10.370 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.328 0.666 8.996 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.356 -0.226 11.100 1.00 1.12 C ATOM 0 H VAL A 7 -2.952 -0.531 8.702 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.962 -1.544 11.285 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.500 0.811 10.948 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.951 1.554 9.102 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.385 0.939 8.522 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.845 -0.068 8.378 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.958 0.681 11.155 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.908 -0.996 10.560 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -6.136 -0.577 12.108 1.00 1.12 H new ATOM 105 N LYS A 8 -4.810 -2.296 8.197 1.00 0.35 N ATOM 106 CA LYS A 8 -5.521 -3.266 7.378 1.00 0.40 C ATOM 107 C LYS A 8 -4.743 -3.589 6.113 1.00 0.32 C ATOM 108 O LYS A 8 -4.315 -2.697 5.383 1.00 0.39 O ATOM 109 CB LYS A 8 -6.909 -2.735 7.008 1.00 0.57 C ATOM 110 CG LYS A 8 -7.739 -3.696 6.170 1.00 0.84 C ATOM 111 CD LYS A 8 -8.124 -4.947 6.942 1.00 0.84 C ATOM 112 CE LYS A 8 -8.904 -5.917 6.068 1.00 1.38 C ATOM 113 NZ LYS A 8 -9.363 -7.108 6.828 1.00 1.76 N ATOM 0 H LYS A 8 -4.245 -1.630 7.671 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.629 -4.180 7.962 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.454 -2.505 7.923 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.794 -1.799 6.461 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.642 -3.190 5.828 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.176 -3.979 5.281 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -7.225 -5.435 7.319 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -8.724 -4.672 7.809 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.766 -5.406 5.640 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -8.278 -6.238 5.235 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -9.890 -7.742 6.194 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -8.539 -7.611 7.215 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -9.981 -6.805 7.607 1.00 1.76 H new ATOM 127 N THR A 9 -4.562 -4.869 5.873 1.00 0.33 N ATOM 128 CA THR A 9 -3.935 -5.344 4.657 1.00 0.29 C ATOM 129 C THR A 9 -4.948 -6.103 3.804 1.00 0.32 C ATOM 130 O THR A 9 -5.563 -7.065 4.267 1.00 0.47 O ATOM 131 CB THR A 9 -2.739 -6.260 4.978 1.00 0.33 C ATOM 132 OG1 THR A 9 -1.758 -5.537 5.735 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.097 -6.799 3.706 1.00 0.36 C ATOM 0 H THR A 9 -4.845 -5.610 6.514 1.00 0.33 H new ATOM 0 HA THR A 9 -3.572 -4.478 4.103 1.00 0.29 H new ATOM 0 HB THR A 9 -3.111 -7.102 5.561 1.00 0.33 H new ATOM 0 HG1 THR A 9 -0.915 -5.510 5.237 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.256 -7.442 3.967 1.00 0.36 H new ATOM 0 HG22 THR A 9 -2.832 -7.374 3.143 1.00 0.36 H new ATOM 0 HG23 THR A 9 -1.743 -5.968 3.097 1.00 0.36 H new ATOM 141 N TYR A 10 -5.136 -5.657 2.570 1.00 0.26 N ATOM 142 CA TYR A 10 -6.064 -6.318 1.661 1.00 0.28 C ATOM 143 C TYR A 10 -5.316 -7.298 0.772 1.00 0.26 C ATOM 144 O TYR A 10 -4.284 -6.951 0.193 1.00 0.31 O ATOM 145 CB TYR A 10 -6.782 -5.305 0.762 1.00 0.32 C ATOM 146 CG TYR A 10 -7.385 -4.119 1.485 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.399 -4.307 2.412 1.00 0.41 C ATOM 148 CD2 TYR A 10 -6.934 -2.827 1.261 1.00 0.36 C ATOM 149 CE1 TYR A 10 -8.961 -3.247 3.091 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.488 -1.754 1.937 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.487 -1.912 2.770 1.00 0.34 C ATOM 152 OH TYR A 10 -9.054 -0.905 3.529 1.00 0.35 O ATOM 0 H TYR A 10 -4.661 -4.845 2.176 1.00 0.26 H new ATOM 0 HA TYR A 10 -6.800 -6.841 2.271 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.075 -4.937 0.019 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.574 -5.821 0.220 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.757 -5.307 2.607 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.140 -2.656 0.549 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.727 -3.404 3.836 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.088 -0.764 1.774 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.684 -0.040 3.254 1.00 0.35 H new ATOM 162 N ASP A 11 -5.829 -8.512 0.657 1.00 0.29 N ATOM 163 CA ASP A 11 -5.281 -9.470 -0.292 1.00 0.31 C ATOM 164 C ASP A 11 -5.815 -9.158 -1.676 1.00 0.29 C ATOM 165 O ASP A 11 -7.010 -9.323 -1.944 1.00 0.33 O ATOM 166 CB ASP A 11 -5.641 -10.920 0.068 1.00 0.41 C ATOM 167 CG ASP A 11 -5.084 -11.380 1.402 1.00 1.11 C ATOM 168 OD1 ASP A 11 -5.728 -11.133 2.448 1.00 1.75 O ATOM 169 OD2 ASP A 11 -3.973 -11.950 1.419 1.00 1.55 O ATOM 0 H ASP A 11 -6.618 -8.857 1.204 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.195 -9.380 -0.262 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.726 -11.021 0.085 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.271 -11.581 -0.716 1.00 0.41 H new ATOM 174 N LEU A 12 -4.948 -8.680 -2.547 1.00 0.27 N ATOM 175 CA LEU A 12 -5.336 -8.382 -3.910 1.00 0.28 C ATOM 176 C LEU A 12 -5.304 -9.651 -4.750 1.00 0.31 C ATOM 177 O LEU A 12 -4.382 -10.462 -4.636 1.00 0.35 O ATOM 178 CB LEU A 12 -4.417 -7.317 -4.524 1.00 0.30 C ATOM 179 CG LEU A 12 -4.717 -5.861 -4.137 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.212 -5.594 -4.155 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.120 -5.521 -2.782 1.00 0.67 C ATOM 0 H LEU A 12 -3.969 -8.490 -2.334 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.352 -7.987 -3.898 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.390 -7.544 -4.237 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.471 -7.402 -5.609 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.249 -5.214 -4.879 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.400 -4.557 -3.878 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.603 -5.778 -5.156 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.708 -6.255 -3.444 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.348 -4.484 -2.534 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.544 -6.178 -2.022 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.039 -5.657 -2.816 1.00 0.67 H new ATOM 193 N GLN A 13 -6.316 -9.818 -5.598 1.00 0.39 N ATOM 194 CA GLN A 13 -6.410 -10.986 -6.474 1.00 0.48 C ATOM 195 C GLN A 13 -5.274 -10.994 -7.485 1.00 0.51 C ATOM 196 O GLN A 13 -4.980 -12.012 -8.111 1.00 0.61 O ATOM 197 CB GLN A 13 -7.754 -10.986 -7.197 1.00 0.66 C ATOM 198 CG GLN A 13 -8.923 -11.325 -6.292 1.00 0.90 C ATOM 199 CD GLN A 13 -10.257 -11.059 -6.948 1.00 0.94 C ATOM 200 OE1 GLN A 13 -10.829 -11.925 -7.604 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.764 -9.854 -6.773 1.00 1.12 N ATOM 0 H GLN A 13 -7.086 -9.157 -5.698 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.331 -11.885 -5.862 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -7.920 -10.004 -7.641 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -7.718 -11.704 -8.016 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -8.865 -12.375 -6.007 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -8.850 -10.741 -5.375 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.257 -9.163 -6.221 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.663 -9.614 -7.190 1.00 1.12 H new ATOM 210 N ASP A 14 -4.639 -9.845 -7.616 1.00 0.54 N ATOM 211 CA ASP A 14 -3.500 -9.659 -8.499 1.00 0.71 C ATOM 212 C ASP A 14 -2.282 -10.431 -7.995 1.00 0.68 C ATOM 213 O ASP A 14 -1.347 -10.710 -8.747 1.00 0.90 O ATOM 214 CB ASP A 14 -3.198 -8.161 -8.581 1.00 0.87 C ATOM 215 CG ASP A 14 -1.911 -7.838 -9.309 1.00 1.26 C ATOM 216 OD1 ASP A 14 -1.950 -7.644 -10.542 1.00 1.84 O ATOM 217 OD2 ASP A 14 -0.855 -7.756 -8.645 1.00 1.58 O ATOM 0 H ASP A 14 -4.902 -9.002 -7.106 1.00 0.54 H new ATOM 0 HA ASP A 14 -3.736 -10.046 -9.490 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.025 -7.660 -9.084 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.146 -7.754 -7.571 1.00 0.87 H new ATOM 222 N GLY A 15 -2.318 -10.805 -6.725 1.00 0.51 N ATOM 223 CA GLY A 15 -1.174 -11.451 -6.112 1.00 0.60 C ATOM 224 C GLY A 15 -0.390 -10.469 -5.276 1.00 0.50 C ATOM 225 O GLY A 15 0.643 -10.796 -4.690 1.00 0.68 O ATOM 0 H GLY A 15 -3.119 -10.673 -6.107 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.509 -12.280 -5.489 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.531 -11.873 -6.885 1.00 0.60 H new ATOM 229 N SER A 16 -0.896 -9.253 -5.232 1.00 0.37 N ATOM 230 CA SER A 16 -0.303 -8.202 -4.444 1.00 0.31 C ATOM 231 C SER A 16 -1.100 -7.996 -3.165 1.00 0.23 C ATOM 232 O SER A 16 -2.155 -8.601 -2.983 1.00 0.26 O ATOM 233 CB SER A 16 -0.253 -6.915 -5.265 1.00 0.41 C ATOM 234 OG SER A 16 0.523 -7.094 -6.442 1.00 0.91 O ATOM 0 H SER A 16 -1.731 -8.970 -5.744 1.00 0.37 H new ATOM 0 HA SER A 16 0.714 -8.482 -4.170 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.265 -6.611 -5.534 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.172 -6.111 -4.663 1.00 0.41 H new ATOM 0 HG SER A 16 -0.039 -7.472 -7.150 1.00 0.91 H new ATOM 240 N LYS A 17 -0.588 -7.166 -2.274 1.00 0.21 N ATOM 241 CA LYS A 17 -1.290 -6.827 -1.048 1.00 0.22 C ATOM 242 C LYS A 17 -0.925 -5.429 -0.611 1.00 0.28 C ATOM 243 O LYS A 17 0.244 -5.049 -0.616 1.00 0.52 O ATOM 244 CB LYS A 17 -0.965 -7.788 0.089 1.00 0.28 C ATOM 245 CG LYS A 17 -1.677 -9.124 0.005 1.00 0.66 C ATOM 246 CD LYS A 17 -1.725 -9.823 1.354 1.00 0.84 C ATOM 247 CE LYS A 17 -0.342 -9.996 1.956 1.00 1.06 C ATOM 248 NZ LYS A 17 -0.375 -10.848 3.174 1.00 1.30 N ATOM 0 H LYS A 17 0.319 -6.711 -2.378 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.356 -6.898 -1.266 1.00 0.22 H new ATOM 0 HB2 LYS A 17 0.111 -7.964 0.103 1.00 0.28 H new ATOM 0 HB3 LYS A 17 -1.223 -7.312 1.035 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -2.692 -8.973 -0.362 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -1.168 -9.762 -0.717 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -2.349 -9.248 2.038 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -2.195 -10.800 1.239 1.00 0.84 H new ATOM 0 HE2 LYS A 17 0.323 -10.443 1.217 1.00 1.06 H new ATOM 0 HE3 LYS A 17 0.071 -9.019 2.207 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 0.587 -10.943 3.557 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -0.990 -10.409 3.888 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -0.745 -11.789 2.930 1.00 1.30 H new ATOM 262 N VAL A 18 -1.919 -4.662 -0.228 1.00 0.20 N ATOM 263 CA VAL A 18 -1.679 -3.325 0.257 1.00 0.23 C ATOM 264 C VAL A 18 -1.834 -3.293 1.771 1.00 0.21 C ATOM 265 O VAL A 18 -2.869 -3.689 2.310 1.00 0.25 O ATOM 266 CB VAL A 18 -2.619 -2.298 -0.419 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.080 -2.651 -0.212 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.323 -0.890 0.070 1.00 0.34 C ATOM 0 H VAL A 18 -2.900 -4.941 -0.243 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.658 -3.043 -0.001 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.426 -2.334 -1.491 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -4.707 -1.906 -0.702 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.281 -3.633 -0.640 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.303 -2.668 0.855 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -2.996 -0.186 -0.419 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.469 -0.841 1.149 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.291 -0.631 -0.169 1.00 0.34 H new ATOM 278 N HIS A 19 -0.792 -2.861 2.460 1.00 0.22 N ATOM 279 CA HIS A 19 -0.855 -2.736 3.904 1.00 0.22 C ATOM 280 C HIS A 19 -1.123 -1.277 4.222 1.00 0.23 C ATOM 281 O HIS A 19 -0.217 -0.450 4.191 1.00 0.31 O ATOM 282 CB HIS A 19 0.453 -3.189 4.590 1.00 0.29 C ATOM 283 CG HIS A 19 1.300 -4.150 3.801 1.00 0.28 C ATOM 284 ND1 HIS A 19 1.095 -5.516 3.772 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.372 -3.918 3.013 1.00 0.32 C ATOM 286 CE1 HIS A 19 2.007 -6.079 2.994 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.799 -5.130 2.523 1.00 0.39 N ATOM 0 H HIS A 19 0.101 -2.593 2.046 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.647 -3.382 4.283 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.050 -2.305 4.814 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.201 -3.653 5.544 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.814 -2.955 2.805 1.00 0.32 H new ATOM 0 HE1 HIS A 19 2.090 -7.134 2.780 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.594 -5.273 1.900 1.00 0.39 H new ATOM 296 N VAL A 20 -2.371 -0.967 4.504 1.00 0.20 N ATOM 297 CA VAL A 20 -2.796 0.411 4.663 1.00 0.27 C ATOM 298 C VAL A 20 -2.437 0.910 6.051 1.00 0.29 C ATOM 299 O VAL A 20 -2.657 0.220 7.052 1.00 0.35 O ATOM 300 CB VAL A 20 -4.313 0.542 4.430 1.00 0.35 C ATOM 301 CG1 VAL A 20 -4.693 1.992 4.234 1.00 0.57 C ATOM 302 CG2 VAL A 20 -4.740 -0.275 3.224 1.00 0.73 C ATOM 0 H VAL A 20 -3.114 -1.654 4.629 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.279 1.020 3.921 1.00 0.27 H new ATOM 0 HB VAL A 20 -4.828 0.159 5.311 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -5.768 2.068 4.071 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.420 2.563 5.121 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.165 2.393 3.368 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -5.815 -0.170 3.075 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.215 0.082 2.338 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.498 -1.325 3.391 1.00 0.73 H new ATOM 312 N PHE A 21 -1.869 2.103 6.107 1.00 0.34 N ATOM 313 CA PHE A 21 -1.370 2.640 7.356 1.00 0.41 C ATOM 314 C PHE A 21 -2.346 3.652 7.940 1.00 0.50 C ATOM 315 O PHE A 21 -3.047 4.355 7.213 1.00 0.57 O ATOM 316 CB PHE A 21 -0.014 3.314 7.149 1.00 0.46 C ATOM 317 CG PHE A 21 0.980 2.494 6.371 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.557 1.374 6.940 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.317 2.825 5.069 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.455 0.605 6.230 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.212 2.058 4.356 1.00 0.49 C ATOM 322 CZ PHE A 21 2.842 1.014 4.939 1.00 0.52 C ATOM 0 H PHE A 21 -1.743 2.716 5.301 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.259 1.808 8.051 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.169 4.261 6.632 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.413 3.550 8.124 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.302 1.098 7.952 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.873 3.695 4.607 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.857 -0.301 6.659 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.412 2.293 3.321 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.636 0.498 4.419 1.00 0.52 H new ATOM 332 N LYS A 22 -2.360 3.731 9.263 1.00 0.56 N ATOM 333 CA LYS A 22 -3.154 4.713 9.993 1.00 0.69 C ATOM 334 C LYS A 22 -2.574 6.116 9.815 1.00 0.82 C ATOM 335 O LYS A 22 -3.139 7.102 10.282 1.00 1.03 O ATOM 336 CB LYS A 22 -3.182 4.337 11.476 1.00 0.78 C ATOM 337 CG LYS A 22 -3.952 3.056 11.763 1.00 0.90 C ATOM 338 CD LYS A 22 -3.655 2.504 13.153 1.00 1.14 C ATOM 339 CE LYS A 22 -2.242 1.941 13.243 1.00 1.17 C ATOM 340 NZ LYS A 22 -1.980 1.273 14.548 1.00 1.77 N ATOM 0 H LYS A 22 -1.818 3.112 9.865 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.170 4.714 9.598 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -2.158 4.224 11.833 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.629 5.155 12.042 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -5.021 3.248 11.671 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -3.698 2.306 11.014 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -3.780 3.294 13.893 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -4.375 1.722 13.396 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -2.086 1.227 12.434 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -1.523 2.747 13.099 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -1.007 0.907 14.561 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -2.102 1.959 15.320 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -2.648 0.486 14.675 1.00 1.77 H new ATOM 354 N ASP A 23 -1.437 6.183 9.134 1.00 0.84 N ATOM 355 CA ASP A 23 -0.760 7.447 8.870 1.00 1.06 C ATOM 356 C ASP A 23 -1.480 8.228 7.777 1.00 1.15 C ATOM 357 O ASP A 23 -1.389 9.452 7.703 1.00 1.40 O ATOM 358 CB ASP A 23 0.688 7.182 8.454 1.00 1.14 C ATOM 359 CG ASP A 23 1.472 8.457 8.231 1.00 1.26 C ATOM 360 OD1 ASP A 23 1.678 9.213 9.203 1.00 1.41 O ATOM 361 OD2 ASP A 23 1.869 8.720 7.078 1.00 1.83 O ATOM 0 H ASP A 23 -0.960 5.367 8.751 1.00 0.84 H new ATOM 0 HA ASP A 23 -0.771 8.043 9.783 1.00 1.06 H new ATOM 0 HB2 ASP A 23 1.180 6.587 9.223 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.697 6.590 7.539 1.00 1.14 H new ATOM 366 N GLY A 24 -2.216 7.512 6.938 1.00 1.05 N ATOM 367 CA GLY A 24 -2.903 8.150 5.834 1.00 1.21 C ATOM 368 C GLY A 24 -2.335 7.731 4.495 1.00 1.09 C ATOM 369 O GLY A 24 -2.584 8.374 3.475 1.00 1.27 O ATOM 0 H GLY A 24 -2.349 6.503 7.002 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -3.963 7.899 5.873 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -2.828 9.233 5.937 1.00 1.21 H new ATOM 373 N LYS A 25 -1.555 6.659 4.505 1.00 0.85 N ATOM 374 CA LYS A 25 -0.997 6.096 3.283 1.00 0.76 C ATOM 375 C LYS A 25 -1.350 4.624 3.195 1.00 0.55 C ATOM 376 O LYS A 25 -1.871 4.051 4.151 1.00 0.49 O ATOM 377 CB LYS A 25 0.518 6.251 3.247 1.00 0.92 C ATOM 378 CG LYS A 25 0.995 7.692 3.304 1.00 1.38 C ATOM 379 CD LYS A 25 2.502 7.766 3.439 1.00 1.95 C ATOM 380 CE LYS A 25 2.992 9.200 3.558 1.00 2.74 C ATOM 381 NZ LYS A 25 2.361 9.917 4.696 1.00 3.23 N ATOM 0 H LYS A 25 -1.292 6.158 5.354 1.00 0.85 H new ATOM 0 HA LYS A 25 -1.421 6.636 2.436 1.00 0.76 H new ATOM 0 HB2 LYS A 25 0.949 5.703 4.085 1.00 0.92 H new ATOM 0 HB3 LYS A 25 0.898 5.789 2.336 1.00 0.92 H new ATOM 0 HG2 LYS A 25 0.682 8.217 2.402 1.00 1.38 H new ATOM 0 HG3 LYS A 25 0.526 8.200 4.147 1.00 1.38 H new ATOM 0 HD2 LYS A 25 2.816 7.201 4.317 1.00 1.95 H new ATOM 0 HD3 LYS A 25 2.967 7.294 2.574 1.00 1.95 H new ATOM 0 HE2 LYS A 25 4.075 9.203 3.685 1.00 2.74 H new ATOM 0 HE3 LYS A 25 2.778 9.733 2.632 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 3.038 10.599 5.095 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 1.516 10.423 4.362 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 2.087 9.232 5.429 1.00 3.23 H new ATOM 395 N MET A 26 -1.064 4.006 2.063 1.00 0.53 N ATOM 396 CA MET A 26 -1.346 2.592 1.894 1.00 0.43 C ATOM 397 C MET A 26 -0.148 1.904 1.276 1.00 0.50 C ATOM 398 O MET A 26 0.239 2.204 0.145 1.00 0.90 O ATOM 399 CB MET A 26 -2.580 2.393 1.017 1.00 0.52 C ATOM 400 CG MET A 26 -3.711 3.346 1.353 1.00 0.54 C ATOM 401 SD MET A 26 -5.259 2.962 0.502 1.00 0.84 S ATOM 402 CE MET A 26 -4.675 2.551 -1.139 1.00 1.06 C ATOM 0 H MET A 26 -0.640 4.457 1.252 1.00 0.53 H new ATOM 0 HA MET A 26 -1.546 2.153 2.871 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.300 2.525 -0.028 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.933 1.368 1.125 1.00 0.52 H new ATOM 0 HG2 MET A 26 -3.883 3.327 2.429 1.00 0.54 H new ATOM 0 HG3 MET A 26 -3.408 4.361 1.097 1.00 0.54 H new ATOM 0 HE1 MET A 26 -5.492 2.658 -1.853 1.00 1.06 H new ATOM 0 HE2 MET A 26 -3.862 3.223 -1.415 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.315 1.522 -1.150 1.00 1.06 H new ATOM 412 N GLY A 27 0.420 0.969 2.014 1.00 0.39 N ATOM 413 CA GLY A 27 1.626 0.310 1.580 1.00 0.45 C ATOM 414 C GLY A 27 1.370 -0.687 0.485 1.00 0.37 C ATOM 415 O GLY A 27 1.096 -1.857 0.753 1.00 0.42 O ATOM 0 H GLY A 27 0.062 0.653 2.915 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.339 1.056 1.229 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.086 -0.196 2.429 1.00 0.45 H new ATOM 419 N MET A 28 1.443 -0.219 -0.741 1.00 0.45 N ATOM 420 CA MET A 28 1.250 -1.073 -1.890 1.00 0.48 C ATOM 421 C MET A 28 2.483 -1.929 -2.108 1.00 0.46 C ATOM 422 O MET A 28 3.586 -1.414 -2.290 1.00 0.57 O ATOM 423 CB MET A 28 0.960 -0.230 -3.124 1.00 0.62 C ATOM 424 CG MET A 28 0.843 -1.021 -4.403 1.00 0.73 C ATOM 425 SD MET A 28 -0.798 -1.703 -4.735 1.00 0.76 S ATOM 426 CE MET A 28 -1.272 -2.533 -3.232 1.00 0.41 C ATOM 0 H MET A 28 1.636 0.756 -0.968 1.00 0.45 H new ATOM 0 HA MET A 28 0.397 -1.728 -1.711 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.032 0.320 -2.964 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.753 0.509 -3.239 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.128 -0.379 -5.236 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.561 -1.841 -4.372 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.202 -3.078 -3.395 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.488 -3.232 -2.940 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.416 -1.798 -2.440 1.00 0.41 H new ATOM 436 N GLU A 29 2.278 -3.227 -2.056 1.00 0.41 N ATOM 437 CA GLU A 29 3.346 -4.192 -2.174 1.00 0.45 C ATOM 438 C GLU A 29 2.753 -5.442 -2.804 1.00 0.50 C ATOM 439 O GLU A 29 1.536 -5.523 -2.955 1.00 0.80 O ATOM 440 CB GLU A 29 3.873 -4.494 -0.768 1.00 0.52 C ATOM 441 CG GLU A 29 5.345 -4.820 -0.695 1.00 0.90 C ATOM 442 CD GLU A 29 5.876 -4.692 0.717 1.00 1.66 C ATOM 443 OE1 GLU A 29 5.300 -5.321 1.631 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.882 -3.979 0.915 1.00 2.06 O ATOM 0 H GLU A 29 1.356 -3.645 -1.929 1.00 0.41 H new ATOM 0 HA GLU A 29 4.169 -3.824 -2.787 1.00 0.45 H new ATOM 0 HB2 GLU A 29 3.675 -3.633 -0.129 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.310 -5.332 -0.357 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.512 -5.835 -1.056 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.899 -4.152 -1.354 1.00 0.90 H new ATOM 451 N ASN A 30 3.563 -6.411 -3.193 1.00 0.49 N ATOM 452 CA ASN A 30 2.980 -7.683 -3.580 1.00 0.57 C ATOM 453 C ASN A 30 2.767 -8.504 -2.320 1.00 0.57 C ATOM 454 O ASN A 30 3.365 -8.203 -1.288 1.00 0.72 O ATOM 455 CB ASN A 30 3.792 -8.438 -4.656 1.00 0.74 C ATOM 456 CG ASN A 30 5.194 -8.883 -4.256 1.00 0.87 C ATOM 457 OD1 ASN A 30 6.078 -8.967 -5.103 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.420 -9.178 -2.986 1.00 1.08 N ATOM 0 H ASN A 30 4.580 -6.350 -3.249 1.00 0.49 H new ATOM 0 HA ASN A 30 2.022 -7.497 -4.066 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.226 -9.320 -4.956 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.874 -7.798 -5.534 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.347 -9.484 -2.691 1.00 1.08 H new ATOM 0 HD22 ASN A 30 4.667 -9.099 -2.302 1.00 1.08 H new ATOM 465 N LYS A 31 1.950 -9.543 -2.395 1.00 0.60 N ATOM 466 CA LYS A 31 1.472 -10.228 -1.194 1.00 0.67 C ATOM 467 C LYS A 31 2.616 -10.797 -0.347 1.00 0.81 C ATOM 468 O LYS A 31 2.451 -11.038 0.847 1.00 0.99 O ATOM 469 CB LYS A 31 0.482 -11.333 -1.580 1.00 0.82 C ATOM 470 CG LYS A 31 1.129 -12.658 -1.944 1.00 0.89 C ATOM 471 CD LYS A 31 1.143 -13.603 -0.756 1.00 1.58 C ATOM 472 CE LYS A 31 -0.040 -14.562 -0.784 1.00 2.00 C ATOM 473 NZ LYS A 31 -1.354 -13.857 -0.727 1.00 2.72 N ATOM 0 H LYS A 31 1.602 -9.933 -3.271 1.00 0.60 H new ATOM 0 HA LYS A 31 0.965 -9.487 -0.576 1.00 0.67 H new ATOM 0 HB2 LYS A 31 -0.205 -11.494 -0.749 1.00 0.82 H new ATOM 0 HB3 LYS A 31 -0.115 -10.990 -2.425 1.00 0.82 H new ATOM 0 HG2 LYS A 31 0.587 -13.116 -2.771 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.149 -12.486 -2.288 1.00 0.89 H new ATOM 0 HD2 LYS A 31 2.073 -14.172 -0.755 1.00 1.58 H new ATOM 0 HD3 LYS A 31 1.121 -13.026 0.168 1.00 1.58 H new ATOM 0 HE2 LYS A 31 0.006 -15.163 -1.692 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.035 -15.250 0.058 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -2.122 -14.557 -0.680 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -1.386 -13.251 0.117 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -1.471 -13.271 -1.578 1.00 2.72 H new ATOM 487 N PHE A 32 3.771 -10.998 -0.965 1.00 0.88 N ATOM 488 CA PHE A 32 4.913 -11.591 -0.284 1.00 1.15 C ATOM 489 C PHE A 32 5.668 -10.563 0.558 1.00 1.25 C ATOM 490 O PHE A 32 6.450 -10.927 1.433 1.00 1.58 O ATOM 491 CB PHE A 32 5.847 -12.228 -1.313 1.00 1.33 C ATOM 492 CG PHE A 32 5.135 -13.218 -2.186 1.00 1.42 C ATOM 493 CD1 PHE A 32 4.683 -14.414 -1.658 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.887 -12.936 -3.518 1.00 1.55 C ATOM 495 CE1 PHE A 32 3.999 -15.320 -2.442 1.00 1.72 C ATOM 496 CE2 PHE A 32 4.196 -13.837 -4.310 1.00 1.79 C ATOM 497 CZ PHE A 32 3.752 -15.032 -3.769 1.00 1.84 C ATOM 0 H PHE A 32 3.942 -10.758 -1.941 1.00 0.88 H new ATOM 0 HA PHE A 32 4.543 -12.357 0.397 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.287 -11.448 -1.935 1.00 1.33 H new ATOM 0 HB3 PHE A 32 6.668 -12.725 -0.797 1.00 1.33 H new ATOM 0 HD1 PHE A 32 4.868 -14.641 -0.619 1.00 1.57 H new ATOM 0 HD2 PHE A 32 5.235 -12.006 -3.943 1.00 1.55 H new ATOM 0 HE1 PHE A 32 3.657 -16.253 -2.018 1.00 1.72 H new ATOM 0 HE2 PHE A 32 4.004 -13.608 -5.348 1.00 1.79 H new ATOM 0 HZ PHE A 32 3.213 -15.737 -4.384 1.00 1.84 H new ATOM 507 N GLY A 33 5.432 -9.284 0.293 1.00 1.02 N ATOM 508 CA GLY A 33 6.137 -8.238 1.013 1.00 1.13 C ATOM 509 C GLY A 33 7.349 -7.775 0.245 1.00 1.18 C ATOM 510 O GLY A 33 8.337 -7.314 0.814 1.00 1.33 O ATOM 0 H GLY A 33 4.767 -8.952 -0.406 1.00 1.02 H new ATOM 0 HA2 GLY A 33 5.467 -7.395 1.185 1.00 1.13 H new ATOM 0 HA3 GLY A 33 6.442 -8.608 1.992 1.00 1.13 H new ATOM 514 N LYS A 34 7.265 -7.930 -1.063 1.00 1.09 N ATOM 515 CA LYS A 34 8.305 -7.487 -1.967 1.00 1.16 C ATOM 516 C LYS A 34 7.922 -6.137 -2.552 1.00 1.09 C ATOM 517 O LYS A 34 6.814 -5.977 -3.067 1.00 1.06 O ATOM 518 CB LYS A 34 8.489 -8.509 -3.083 1.00 1.21 C ATOM 519 CG LYS A 34 9.043 -9.844 -2.619 1.00 1.70 C ATOM 520 CD LYS A 34 10.441 -9.707 -2.041 1.00 1.87 C ATOM 521 CE LYS A 34 11.019 -11.061 -1.662 1.00 1.99 C ATOM 522 NZ LYS A 34 11.173 -11.959 -2.840 1.00 2.39 N ATOM 0 H LYS A 34 6.470 -8.368 -1.528 1.00 1.09 H new ATOM 0 HA LYS A 34 9.244 -7.389 -1.423 1.00 1.16 H new ATOM 0 HB2 LYS A 34 7.528 -8.676 -3.569 1.00 1.21 H new ATOM 0 HB3 LYS A 34 9.159 -8.092 -3.835 1.00 1.21 H new ATOM 0 HG2 LYS A 34 8.379 -10.271 -1.867 1.00 1.70 H new ATOM 0 HG3 LYS A 34 9.063 -10.540 -3.458 1.00 1.70 H new ATOM 0 HD2 LYS A 34 11.092 -9.223 -2.769 1.00 1.87 H new ATOM 0 HD3 LYS A 34 10.412 -9.063 -1.162 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.990 -10.919 -1.187 1.00 1.99 H new ATOM 0 HE3 LYS A 34 10.371 -11.538 -0.927 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 11.806 -12.747 -2.595 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 10.243 -12.334 -3.114 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 11.578 -11.423 -3.634 1.00 2.39 H new ATOM 536 N SER A 35 8.844 -5.186 -2.466 1.00 1.24 N ATOM 537 CA SER A 35 8.589 -3.801 -2.847 1.00 1.24 C ATOM 538 C SER A 35 8.017 -3.696 -4.261 1.00 1.03 C ATOM 539 O SER A 35 8.727 -3.894 -5.246 1.00 1.11 O ATOM 540 CB SER A 35 9.880 -2.988 -2.743 1.00 1.52 C ATOM 541 OG SER A 35 10.458 -3.108 -1.451 1.00 2.05 O ATOM 0 H SER A 35 9.792 -5.353 -2.129 1.00 1.24 H new ATOM 0 HA SER A 35 7.845 -3.398 -2.160 1.00 1.24 H new ATOM 0 HB2 SER A 35 10.590 -3.330 -3.496 1.00 1.52 H new ATOM 0 HB3 SER A 35 9.671 -1.939 -2.955 1.00 1.52 H new ATOM 0 HG SER A 35 11.283 -2.580 -1.411 1.00 2.05 H new ATOM 547 N MET A 36 6.727 -3.399 -4.347 1.00 0.86 N ATOM 548 CA MET A 36 6.055 -3.249 -5.626 1.00 0.70 C ATOM 549 C MET A 36 5.455 -1.851 -5.730 1.00 0.69 C ATOM 550 O MET A 36 5.042 -1.268 -4.728 1.00 0.94 O ATOM 551 CB MET A 36 4.982 -4.336 -5.787 1.00 0.58 C ATOM 552 CG MET A 36 4.256 -4.298 -7.121 1.00 0.87 C ATOM 553 SD MET A 36 2.785 -3.247 -7.096 1.00 0.90 S ATOM 554 CE MET A 36 1.775 -4.130 -5.914 1.00 0.45 C ATOM 0 H MET A 36 6.123 -3.257 -3.537 1.00 0.86 H new ATOM 0 HA MET A 36 6.775 -3.370 -6.435 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.449 -5.313 -5.668 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.251 -4.232 -4.985 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.940 -3.938 -7.890 1.00 0.87 H new ATOM 0 HG3 MET A 36 3.967 -5.311 -7.400 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.722 -3.980 -6.151 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.009 -5.194 -5.959 1.00 0.45 H new ATOM 0 HE3 MET A 36 1.978 -3.756 -4.911 1.00 0.45 H new ATOM 564 N ASN A 37 5.429 -1.313 -6.935 1.00 0.61 N ATOM 565 CA ASN A 37 5.025 0.071 -7.148 1.00 0.63 C ATOM 566 C ASN A 37 3.757 0.151 -7.993 1.00 0.51 C ATOM 567 O ASN A 37 3.626 -0.552 -8.994 1.00 0.64 O ATOM 568 CB ASN A 37 6.160 0.835 -7.836 1.00 0.87 C ATOM 569 CG ASN A 37 7.484 0.707 -7.097 1.00 1.13 C ATOM 570 OD1 ASN A 37 7.835 1.546 -6.264 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.228 -0.353 -7.387 1.00 1.15 N ATOM 0 H ASN A 37 5.683 -1.813 -7.787 1.00 0.61 H new ATOM 0 HA ASN A 37 4.813 0.522 -6.178 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.279 0.463 -8.854 1.00 0.87 H new ATOM 0 HB3 ASN A 37 5.891 1.888 -7.911 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.121 -0.494 -6.915 1.00 1.15 H new ATOM 0 HD22 ASN A 37 7.906 -1.027 -8.082 1.00 1.15 H new ATOM 578 N MET A 38 2.828 1.012 -7.587 1.00 0.50 N ATOM 579 CA MET A 38 1.590 1.225 -8.332 1.00 0.52 C ATOM 580 C MET A 38 1.286 2.712 -8.434 1.00 0.58 C ATOM 581 O MET A 38 1.162 3.394 -7.421 1.00 0.63 O ATOM 582 CB MET A 38 0.402 0.503 -7.678 1.00 0.54 C ATOM 583 CG MET A 38 -0.943 0.984 -8.209 1.00 0.74 C ATOM 584 SD MET A 38 -2.351 -0.008 -7.671 1.00 0.73 S ATOM 585 CE MET A 38 -1.956 -1.588 -8.420 1.00 0.76 C ATOM 0 H MET A 38 2.910 1.577 -6.741 1.00 0.50 H new ATOM 0 HA MET A 38 1.734 0.810 -9.329 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.494 -0.569 -7.851 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.438 0.656 -6.599 1.00 0.54 H new ATOM 0 HG2 MET A 38 -1.098 2.015 -7.892 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.910 0.987 -9.299 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.866 -2.179 -8.524 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.515 -1.424 -9.403 1.00 0.76 H new ATOM 0 HE3 MET A 38 -1.246 -2.123 -7.789 1.00 0.76 H new ATOM 595 N PRO A 39 1.174 3.228 -9.663 1.00 0.67 N ATOM 596 CA PRO A 39 0.837 4.629 -9.901 1.00 0.79 C ATOM 597 C PRO A 39 -0.651 4.917 -9.707 1.00 0.70 C ATOM 598 O PRO A 39 -1.457 4.003 -9.501 1.00 0.79 O ATOM 599 CB PRO A 39 1.238 4.838 -11.359 1.00 0.99 C ATOM 600 CG PRO A 39 1.069 3.502 -11.990 1.00 1.06 C ATOM 601 CD PRO A 39 1.382 2.487 -10.921 1.00 0.75 C ATOM 0 HA PRO A 39 1.342 5.295 -9.202 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.608 5.586 -11.840 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.267 5.188 -11.441 1.00 0.99 H new ATOM 0 HG2 PRO A 39 0.053 3.374 -12.362 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.738 3.387 -12.843 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.725 1.620 -10.988 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.405 2.120 -11.005 1.00 0.75 H new ATOM 609 N GLU A 40 -0.999 6.192 -9.781 1.00 0.75 N ATOM 610 CA GLU A 40 -2.374 6.647 -9.600 1.00 0.81 C ATOM 611 C GLU A 40 -3.275 6.186 -10.746 1.00 0.68 C ATOM 612 O GLU A 40 -2.966 6.403 -11.918 1.00 0.79 O ATOM 613 CB GLU A 40 -2.396 8.177 -9.492 1.00 1.09 C ATOM 614 CG GLU A 40 -3.791 8.777 -9.417 1.00 1.50 C ATOM 615 CD GLU A 40 -3.770 10.294 -9.434 1.00 2.02 C ATOM 616 OE1 GLU A 40 -2.938 10.870 -10.163 1.00 2.58 O ATOM 617 OE2 GLU A 40 -4.586 10.920 -8.722 1.00 2.41 O ATOM 0 H GLU A 40 -0.336 6.944 -9.969 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.761 6.207 -8.681 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -1.836 8.475 -8.606 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.877 8.598 -10.353 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -4.385 8.415 -10.256 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -4.283 8.433 -8.507 1.00 1.50 H new ATOM 624 N GLY A 41 -4.380 5.535 -10.401 1.00 0.68 N ATOM 625 CA GLY A 41 -5.384 5.198 -11.395 1.00 0.66 C ATOM 626 C GLY A 41 -5.471 3.714 -11.688 1.00 0.58 C ATOM 627 O GLY A 41 -5.859 3.315 -12.787 1.00 0.76 O ATOM 0 H GLY A 41 -4.599 5.234 -9.451 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.357 5.550 -11.051 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.161 5.730 -12.320 1.00 0.66 H new ATOM 631 N LYS A 42 -5.108 2.891 -10.716 1.00 0.50 N ATOM 632 CA LYS A 42 -5.177 1.443 -10.882 1.00 0.47 C ATOM 633 C LYS A 42 -6.328 0.860 -10.064 1.00 0.40 C ATOM 634 O LYS A 42 -6.579 1.292 -8.937 1.00 0.43 O ATOM 635 CB LYS A 42 -3.857 0.795 -10.467 1.00 0.58 C ATOM 636 CG LYS A 42 -2.650 1.305 -11.237 1.00 0.78 C ATOM 637 CD LYS A 42 -2.710 0.922 -12.705 1.00 1.21 C ATOM 638 CE LYS A 42 -1.497 1.442 -13.457 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.527 1.073 -14.894 1.00 2.29 N ATOM 0 H LYS A 42 -4.763 3.197 -9.806 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.358 1.229 -11.936 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.697 0.970 -9.403 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.934 -0.283 -10.605 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.594 2.390 -11.147 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.740 0.901 -10.794 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.762 -0.163 -12.799 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.619 1.325 -13.152 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.451 2.527 -13.363 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.591 1.044 -13.000 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.680 1.449 -15.367 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.544 0.037 -14.986 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.378 1.474 -15.338 1.00 2.29 H new ATOM 653 N VAL A 43 -7.012 -0.120 -10.640 1.00 0.42 N ATOM 654 CA VAL A 43 -8.144 -0.767 -9.988 1.00 0.41 C ATOM 655 C VAL A 43 -7.688 -2.005 -9.224 1.00 0.39 C ATOM 656 O VAL A 43 -7.309 -3.013 -9.822 1.00 0.54 O ATOM 657 CB VAL A 43 -9.224 -1.170 -11.013 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.413 -1.818 -10.318 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.674 0.039 -11.821 1.00 0.51 C ATOM 0 H VAL A 43 -6.800 -0.488 -11.567 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.573 -0.048 -9.290 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.788 -1.899 -11.696 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.162 -2.094 -11.060 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.082 -2.711 -9.787 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.848 -1.114 -9.608 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.436 -0.266 -12.538 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.088 0.792 -11.150 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.821 0.458 -12.354 1.00 0.51 H new ATOM 669 N MET A 44 -7.704 -1.906 -7.903 1.00 0.31 N ATOM 670 CA MET A 44 -7.332 -3.012 -7.033 1.00 0.31 C ATOM 671 C MET A 44 -8.576 -3.729 -6.535 1.00 0.29 C ATOM 672 O MET A 44 -9.369 -3.150 -5.803 1.00 0.40 O ATOM 673 CB MET A 44 -6.550 -2.490 -5.840 1.00 0.39 C ATOM 674 CG MET A 44 -5.258 -1.808 -6.217 1.00 0.49 C ATOM 675 SD MET A 44 -4.404 -1.176 -4.775 1.00 0.59 S ATOM 676 CE MET A 44 -5.550 0.070 -4.195 1.00 0.69 C ATOM 0 H MET A 44 -7.975 -1.058 -7.405 1.00 0.31 H new ATOM 0 HA MET A 44 -6.715 -3.708 -7.601 1.00 0.31 H new ATOM 0 HB2 MET A 44 -7.174 -1.788 -5.286 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.331 -3.320 -5.168 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.614 -2.512 -6.743 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.465 -0.989 -6.906 1.00 0.49 H new ATOM 0 HE1 MET A 44 -5.022 0.784 -3.562 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.982 0.592 -5.049 1.00 0.69 H new ATOM 0 HE3 MET A 44 -6.345 -0.406 -3.620 1.00 0.69 H new ATOM 686 N GLU A 45 -8.755 -4.977 -6.932 1.00 0.32 N ATOM 687 CA GLU A 45 -9.912 -5.742 -6.490 1.00 0.29 C ATOM 688 C GLU A 45 -9.499 -6.740 -5.419 1.00 0.27 C ATOM 689 O GLU A 45 -8.821 -7.736 -5.700 1.00 0.35 O ATOM 690 CB GLU A 45 -10.563 -6.470 -7.661 1.00 0.39 C ATOM 691 CG GLU A 45 -11.968 -6.979 -7.371 1.00 0.39 C ATOM 692 CD GLU A 45 -12.540 -7.796 -8.514 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.715 -7.236 -9.621 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.833 -8.992 -8.313 1.00 0.73 O ATOM 0 H GLU A 45 -8.122 -5.480 -7.554 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.641 -5.049 -6.071 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.601 -5.797 -8.518 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.934 -7.313 -7.946 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.950 -7.588 -6.467 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.624 -6.131 -7.172 1.00 0.39 H new ATOM 701 N THR A 46 -9.901 -6.461 -4.190 1.00 0.22 N ATOM 702 CA THR A 46 -9.565 -7.311 -3.058 1.00 0.26 C ATOM 703 C THR A 46 -10.258 -8.668 -3.176 1.00 0.31 C ATOM 704 O THR A 46 -11.133 -8.853 -4.020 1.00 0.31 O ATOM 705 CB THR A 46 -9.979 -6.654 -1.730 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.408 -6.628 -1.629 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.435 -5.235 -1.633 1.00 0.33 C ATOM 0 H THR A 46 -10.465 -5.646 -3.949 1.00 0.22 H new ATOM 0 HA THR A 46 -8.484 -7.451 -3.067 1.00 0.26 H new ATOM 0 HB THR A 46 -9.562 -7.241 -0.911 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.668 -6.240 -0.768 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.741 -4.792 -0.685 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.347 -5.258 -1.688 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.827 -4.638 -2.456 1.00 0.33 H new ATOM 715 N ARG A 47 -9.877 -9.613 -2.317 1.00 0.46 N ATOM 716 CA ARG A 47 -10.519 -10.928 -2.280 1.00 0.55 C ATOM 717 C ARG A 47 -11.990 -10.824 -1.871 1.00 0.48 C ATOM 718 O ARG A 47 -12.756 -11.774 -2.031 1.00 0.53 O ATOM 719 CB ARG A 47 -9.773 -11.857 -1.318 1.00 0.82 C ATOM 720 CG ARG A 47 -8.449 -12.371 -1.864 1.00 1.00 C ATOM 721 CD ARG A 47 -8.657 -13.236 -3.097 1.00 0.98 C ATOM 722 NE ARG A 47 -9.565 -14.351 -2.829 1.00 1.56 N ATOM 723 CZ ARG A 47 -10.471 -14.809 -3.695 1.00 2.17 C ATOM 724 NH1 ARG A 47 -10.517 -14.338 -4.935 1.00 2.46 N ATOM 725 NH2 ARG A 47 -11.316 -15.764 -3.326 1.00 3.05 N ATOM 0 H ARG A 47 -9.127 -9.493 -1.637 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.478 -11.344 -3.287 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.589 -11.326 -0.384 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.412 -12.707 -1.080 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -7.804 -11.528 -2.113 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.936 -12.948 -1.095 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -9.059 -12.626 -3.906 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.696 -13.623 -3.436 1.00 0.98 H new ATOM 0 HE ARG A 47 -9.501 -14.809 -1.920 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -9.856 -13.620 -5.233 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -11.213 -14.694 -5.590 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -11.272 -16.147 -2.382 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -12.009 -16.115 -3.987 1.00 3.05 H new ATOM 739 N ASP A 48 -12.379 -9.663 -1.360 1.00 0.45 N ATOM 740 CA ASP A 48 -13.759 -9.416 -0.962 1.00 0.50 C ATOM 741 C ASP A 48 -14.572 -8.949 -2.165 1.00 0.41 C ATOM 742 O ASP A 48 -15.801 -8.941 -2.142 1.00 0.54 O ATOM 743 CB ASP A 48 -13.785 -8.356 0.146 1.00 0.63 C ATOM 744 CG ASP A 48 -15.185 -7.999 0.613 1.00 1.33 C ATOM 745 OD1 ASP A 48 -15.704 -8.673 1.526 1.00 1.66 O ATOM 746 OD2 ASP A 48 -15.784 -7.063 0.049 1.00 2.02 O ATOM 0 H ASP A 48 -11.753 -8.872 -1.211 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.201 -10.338 -0.584 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.208 -8.718 0.997 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -13.290 -7.454 -0.214 1.00 0.63 H new ATOM 751 N GLY A 49 -13.870 -8.593 -3.231 1.00 0.30 N ATOM 752 CA GLY A 49 -14.515 -7.998 -4.382 1.00 0.34 C ATOM 753 C GLY A 49 -14.602 -6.498 -4.231 1.00 0.33 C ATOM 754 O GLY A 49 -15.536 -5.861 -4.711 1.00 0.46 O ATOM 0 H GLY A 49 -12.860 -8.707 -3.319 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.958 -8.246 -5.285 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.515 -8.415 -4.500 1.00 0.34 H new ATOM 758 N THR A 50 -13.613 -5.941 -3.551 1.00 0.27 N ATOM 759 CA THR A 50 -13.581 -4.516 -3.272 1.00 0.30 C ATOM 760 C THR A 50 -12.601 -3.834 -4.201 1.00 0.27 C ATOM 761 O THR A 50 -11.407 -4.122 -4.164 1.00 0.27 O ATOM 762 CB THR A 50 -13.148 -4.250 -1.818 1.00 0.34 C ATOM 763 OG1 THR A 50 -13.819 -5.154 -0.928 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.445 -2.812 -1.414 1.00 0.41 C ATOM 0 H THR A 50 -12.817 -6.459 -3.180 1.00 0.27 H new ATOM 0 HA THR A 50 -14.585 -4.120 -3.425 1.00 0.30 H new ATOM 0 HB THR A 50 -12.072 -4.411 -1.751 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.535 -4.977 -0.007 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.130 -2.651 -0.383 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.903 -2.131 -2.070 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.515 -2.624 -1.500 1.00 0.41 H new ATOM 772 N LYS A 51 -13.106 -2.954 -5.040 1.00 0.30 N ATOM 773 CA LYS A 51 -12.269 -2.243 -5.968 1.00 0.32 C ATOM 774 C LYS A 51 -11.829 -0.911 -5.396 1.00 0.32 C ATOM 775 O LYS A 51 -12.631 0.006 -5.221 1.00 0.41 O ATOM 776 CB LYS A 51 -13.008 -2.047 -7.276 1.00 0.41 C ATOM 777 CG LYS A 51 -13.199 -3.344 -8.034 1.00 0.58 C ATOM 778 CD LYS A 51 -13.787 -3.121 -9.413 1.00 0.63 C ATOM 779 CE LYS A 51 -14.081 -4.451 -10.082 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.657 -4.295 -11.445 1.00 1.29 N ATOM 0 H LYS A 51 -14.097 -2.717 -5.094 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.372 -2.835 -6.152 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -13.982 -1.600 -7.076 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.456 -1.343 -7.899 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.239 -3.852 -8.128 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.854 -4.003 -7.464 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.703 -2.535 -9.335 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.092 -2.545 -10.023 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.161 -5.032 -10.145 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.775 -5.019 -9.462 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.838 -5.234 -11.855 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.550 -3.765 -11.386 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -13.986 -3.777 -12.048 1.00 1.29 H new ATOM 794 N ILE A 52 -10.551 -0.822 -5.096 1.00 0.28 N ATOM 795 CA ILE A 52 -9.969 0.384 -4.558 1.00 0.30 C ATOM 796 C ILE A 52 -8.975 0.954 -5.561 1.00 0.28 C ATOM 797 O ILE A 52 -8.143 0.224 -6.103 1.00 0.34 O ATOM 798 CB ILE A 52 -9.261 0.105 -3.214 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.239 -0.537 -2.226 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.681 1.391 -2.634 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.588 -1.004 -0.942 1.00 0.44 C ATOM 0 H ILE A 52 -9.887 -1.586 -5.219 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.765 1.106 -4.377 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.439 -0.588 -3.392 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.022 0.182 -1.985 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.723 -1.387 -2.708 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.187 1.173 -1.687 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.958 1.811 -3.333 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.484 2.109 -2.467 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.342 -1.448 -0.292 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.824 -1.747 -1.171 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.128 -0.154 -0.437 1.00 0.44 H new ATOM 813 N ILE A 53 -9.081 2.241 -5.832 1.00 0.38 N ATOM 814 CA ILE A 53 -8.209 2.888 -6.798 1.00 0.40 C ATOM 815 C ILE A 53 -7.038 3.571 -6.093 1.00 0.43 C ATOM 816 O ILE A 53 -7.231 4.333 -5.143 1.00 0.56 O ATOM 817 CB ILE A 53 -8.975 3.924 -7.671 1.00 0.50 C ATOM 818 CG1 ILE A 53 -9.968 3.229 -8.622 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.003 4.784 -8.473 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.205 2.666 -7.945 1.00 0.85 C ATOM 0 H ILE A 53 -9.763 2.862 -5.397 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.828 2.108 -7.458 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.538 4.567 -6.995 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.280 3.943 -9.384 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.451 2.419 -9.137 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.562 5.500 -9.075 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.343 5.320 -7.791 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.408 4.147 -9.127 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -11.846 2.196 -8.691 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -10.908 1.925 -7.203 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.750 3.472 -7.455 1.00 0.85 H new ATOM 832 N MET A 54 -5.826 3.269 -6.545 1.00 0.45 N ATOM 833 CA MET A 54 -4.630 3.933 -6.035 1.00 0.56 C ATOM 834 C MET A 54 -4.648 5.382 -6.499 1.00 0.57 C ATOM 835 O MET A 54 -4.514 5.646 -7.689 1.00 0.87 O ATOM 836 CB MET A 54 -3.367 3.248 -6.567 1.00 0.68 C ATOM 837 CG MET A 54 -2.208 3.196 -5.574 1.00 0.74 C ATOM 838 SD MET A 54 -2.383 1.868 -4.360 1.00 0.72 S ATOM 839 CE MET A 54 -0.949 2.118 -3.333 1.00 0.88 C ATOM 0 H MET A 54 -5.645 2.568 -7.264 1.00 0.45 H new ATOM 0 HA MET A 54 -4.623 3.878 -4.946 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.619 2.230 -6.865 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.036 3.770 -7.465 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.274 3.062 -6.120 1.00 0.74 H new ATOM 0 HG3 MET A 54 -2.139 4.151 -5.053 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.903 1.336 -2.575 1.00 0.88 H new ATOM 0 HE2 MET A 54 -0.050 2.081 -3.948 1.00 0.88 H new ATOM 0 HE3 MET A 54 -1.015 3.091 -2.846 1.00 0.88 H new ATOM 849 N LYS A 55 -4.853 6.319 -5.582 1.00 0.71 N ATOM 850 CA LYS A 55 -4.962 7.721 -5.961 1.00 0.78 C ATOM 851 C LYS A 55 -4.375 8.625 -4.875 1.00 1.43 C ATOM 852 O LYS A 55 -3.453 8.226 -4.159 1.00 2.27 O ATOM 853 CB LYS A 55 -6.431 8.076 -6.219 1.00 1.18 C ATOM 854 CG LYS A 55 -6.614 9.061 -7.361 1.00 1.66 C ATOM 855 CD LYS A 55 -8.066 9.466 -7.550 1.00 2.11 C ATOM 856 CE LYS A 55 -8.224 10.388 -8.752 1.00 2.40 C ATOM 857 NZ LYS A 55 -7.294 11.549 -8.690 1.00 2.84 N ATOM 0 H LYS A 55 -4.946 6.137 -4.583 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.392 7.881 -6.876 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -6.985 7.164 -6.441 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.862 8.498 -5.311 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.014 9.950 -7.170 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -6.241 8.617 -8.284 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -8.681 8.576 -7.687 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -8.427 9.968 -6.652 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -8.041 9.825 -9.667 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -9.252 10.749 -8.800 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -7.597 12.274 -9.372 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -7.304 11.951 -7.731 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -6.331 11.235 -8.924 1.00 2.84 H new ATOM 871 N GLY A 56 -4.914 9.839 -4.748 1.00 1.46 N ATOM 872 CA GLY A 56 -4.409 10.797 -3.778 1.00 2.18 C ATOM 873 C GLY A 56 -4.742 10.429 -2.343 1.00 2.19 C ATOM 874 O GLY A 56 -4.443 11.178 -1.417 1.00 2.50 O ATOM 0 H GLY A 56 -5.698 10.176 -5.306 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -3.327 10.875 -3.884 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -4.823 11.781 -3.999 1.00 2.18 H new ATOM 878 N ASN A 57 -5.366 9.277 -2.160 1.00 2.02 N ATOM 879 CA ASN A 57 -5.637 8.755 -0.829 1.00 2.15 C ATOM 880 C ASN A 57 -4.435 7.965 -0.330 1.00 1.68 C ATOM 881 O ASN A 57 -4.369 7.564 0.831 1.00 1.87 O ATOM 882 CB ASN A 57 -6.870 7.850 -0.839 1.00 2.49 C ATOM 883 CG ASN A 57 -6.708 6.631 -1.740 1.00 2.39 C ATOM 884 OD1 ASN A 57 -6.085 6.698 -2.802 1.00 2.99 O ATOM 885 ND2 ASN A 57 -7.244 5.502 -1.306 1.00 2.01 N ATOM 0 H ASN A 57 -5.696 8.682 -2.920 1.00 2.02 H new ATOM 0 HA ASN A 57 -5.827 9.597 -0.164 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -7.078 7.518 0.178 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -7.734 8.426 -1.169 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.149 4.648 -1.855 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -7.753 5.486 -0.422 1.00 2.01 H new ATOM 892 N GLU A 58 -3.498 7.733 -1.237 1.00 1.20 N ATOM 893 CA GLU A 58 -2.295 6.981 -0.935 1.00 0.96 C ATOM 894 C GLU A 58 -1.092 7.915 -0.792 1.00 1.36 C ATOM 895 O GLU A 58 -0.302 7.791 0.150 1.00 2.18 O ATOM 896 CB GLU A 58 -2.072 5.937 -2.031 1.00 0.98 C ATOM 897 CG GLU A 58 -0.682 5.349 -2.049 1.00 1.73 C ATOM 898 CD GLU A 58 0.039 5.648 -3.346 1.00 2.85 C ATOM 899 OE1 GLU A 58 0.277 6.836 -3.631 1.00 3.54 O ATOM 900 OE2 GLU A 58 0.371 4.699 -4.080 1.00 3.43 O ATOM 0 H GLU A 58 -3.552 8.061 -2.201 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.413 6.468 0.019 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -2.794 5.131 -1.902 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -2.274 6.394 -3.000 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -0.108 5.749 -1.213 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -0.742 4.270 -1.907 1.00 1.73 H new ATOM 907 N ILE A 59 -0.954 8.829 -1.746 1.00 1.30 N ATOM 908 CA ILE A 59 0.026 9.913 -1.674 1.00 1.88 C ATOM 909 C ILE A 59 1.468 9.420 -1.872 1.00 2.09 C ATOM 910 O ILE A 59 1.984 9.446 -2.986 1.00 2.60 O ATOM 911 CB ILE A 59 -0.089 10.691 -0.341 1.00 2.49 C ATOM 912 CG1 ILE A 59 -1.506 11.248 -0.172 1.00 2.94 C ATOM 913 CG2 ILE A 59 0.928 11.818 -0.291 1.00 3.01 C ATOM 914 CD1 ILE A 59 -1.737 11.945 1.151 1.00 3.35 C ATOM 0 H ILE A 59 -1.519 8.841 -2.595 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.208 10.587 -2.498 1.00 1.88 H new ATOM 0 HB ILE A 59 0.118 10.003 0.479 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -1.709 11.949 -0.981 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -2.221 10.431 -0.271 1.00 2.94 H new ATOM 0 HG21 ILE A 59 0.832 12.353 0.654 1.00 3.01 H new ATOM 0 HG22 ILE A 59 1.933 11.405 -0.373 1.00 3.01 H new ATOM 0 HG23 ILE A 59 0.750 12.506 -1.118 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -2.763 12.312 1.195 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -1.567 11.242 1.967 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -1.048 12.784 1.246 1.00 3.35 H new ATOM 926 N PHE A 60 2.115 8.982 -0.792 1.00 2.28 N ATOM 927 CA PHE A 60 3.515 8.564 -0.863 1.00 2.66 C ATOM 928 C PHE A 60 3.609 7.038 -0.838 1.00 1.77 C ATOM 929 O PHE A 60 4.700 6.460 -0.888 1.00 2.14 O ATOM 930 CB PHE A 60 4.315 9.181 0.290 1.00 3.63 C ATOM 931 CG PHE A 60 5.794 9.263 0.029 1.00 3.96 C ATOM 932 CD1 PHE A 60 6.317 10.250 -0.788 1.00 4.13 C ATOM 933 CD2 PHE A 60 6.662 8.349 0.608 1.00 4.39 C ATOM 934 CE1 PHE A 60 7.678 10.324 -1.025 1.00 4.56 C ATOM 935 CE2 PHE A 60 8.023 8.418 0.374 1.00 4.85 C ATOM 936 CZ PHE A 60 8.526 9.425 -0.468 1.00 4.87 C ATOM 0 H PHE A 60 1.696 8.908 0.135 1.00 2.28 H new ATOM 0 HA PHE A 60 3.944 8.919 -1.800 1.00 2.66 H new ATOM 0 HB2 PHE A 60 3.935 10.183 0.488 1.00 3.63 H new ATOM 0 HB3 PHE A 60 4.147 8.592 1.192 1.00 3.63 H new ATOM 0 HD1 PHE A 60 5.655 10.971 -1.246 1.00 4.13 H new ATOM 0 HD2 PHE A 60 6.270 7.574 1.250 1.00 4.39 H new ATOM 0 HE1 PHE A 60 8.069 11.106 -1.660 1.00 4.56 H new ATOM 0 HE2 PHE A 60 8.692 7.706 0.833 1.00 4.85 H new ATOM 0 HZ PHE A 60 9.585 9.482 -0.671 1.00 4.87 H new ATOM 946 N ARG A 61 2.448 6.408 -0.731 1.00 1.34 N ATOM 947 CA ARG A 61 2.312 4.954 -0.778 1.00 1.41 C ATOM 948 C ARG A 61 2.821 4.283 0.496 1.00 1.27 C ATOM 949 O ARG A 61 2.057 4.050 1.427 1.00 1.80 O ATOM 950 CB ARG A 61 3.013 4.366 -2.013 1.00 2.01 C ATOM 951 CG ARG A 61 2.532 2.970 -2.367 1.00 2.97 C ATOM 952 CD ARG A 61 3.207 2.442 -3.623 1.00 3.85 C ATOM 953 NE ARG A 61 4.433 1.696 -3.329 1.00 4.38 N ATOM 954 CZ ARG A 61 5.601 1.915 -3.934 1.00 5.08 C ATOM 955 NH1 ARG A 61 5.720 2.885 -4.829 1.00 5.37 N ATOM 956 NH2 ARG A 61 6.650 1.152 -3.651 1.00 5.75 N ATOM 0 H ARG A 61 1.561 6.896 -0.607 1.00 1.34 H new ATOM 0 HA ARG A 61 1.245 4.745 -0.854 1.00 1.41 H new ATOM 0 HB2 ARG A 61 2.849 5.026 -2.864 1.00 2.01 H new ATOM 0 HB3 ARG A 61 4.088 4.338 -1.834 1.00 2.01 H new ATOM 0 HG2 ARG A 61 2.733 2.295 -1.535 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.452 2.984 -2.513 1.00 2.97 H new ATOM 0 HD2 ARG A 61 2.513 1.796 -4.161 1.00 3.85 H new ATOM 0 HD3 ARG A 61 3.443 3.277 -4.283 1.00 3.85 H new ATOM 0 HE ARG A 61 4.391 0.965 -2.619 1.00 4.38 H new ATOM 0 HH11 ARG A 61 4.916 3.469 -5.058 1.00 5.37 H new ATOM 0 HH12 ARG A 61 6.616 3.048 -5.289 1.00 5.37 H new ATOM 0 HH21 ARG A 61 6.563 0.397 -2.970 1.00 5.75 H new ATOM 0 HH22 ARG A 61 7.543 1.320 -4.114 1.00 5.75 H new ATOM 970 N LEU A 62 4.116 4.006 0.550 1.00 1.17 N ATOM 971 CA LEU A 62 4.655 3.136 1.588 1.00 1.24 C ATOM 972 C LEU A 62 5.705 3.862 2.420 1.00 1.69 C ATOM 973 O LEU A 62 5.448 4.244 3.558 1.00 2.20 O ATOM 974 CB LEU A 62 5.265 1.891 0.933 1.00 1.13 C ATOM 975 CG LEU A 62 5.149 0.576 1.717 1.00 1.09 C ATOM 976 CD1 LEU A 62 5.782 -0.549 0.920 1.00 1.43 C ATOM 977 CD2 LEU A 62 5.804 0.680 3.082 1.00 1.34 C ATOM 0 H LEU A 62 4.809 4.367 -0.106 1.00 1.17 H new ATOM 0 HA LEU A 62 3.846 2.841 2.257 1.00 1.24 H new ATOM 0 HB2 LEU A 62 4.792 1.751 -0.039 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.321 2.086 0.749 1.00 1.13 H new ATOM 0 HG LEU A 62 4.091 0.366 1.873 1.00 1.09 H new ATOM 0 HD11 LEU A 62 5.699 -1.482 1.478 1.00 1.43 H new ATOM 0 HD12 LEU A 62 5.269 -0.651 -0.036 1.00 1.43 H new ATOM 0 HD13 LEU A 62 6.834 -0.324 0.745 1.00 1.43 H new ATOM 0 HD21 LEU A 62 5.702 -0.269 3.608 1.00 1.34 H new ATOM 0 HD22 LEU A 62 6.861 0.916 2.961 1.00 1.34 H new ATOM 0 HD23 LEU A 62 5.320 1.468 3.659 1.00 1.34 H new