USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=17 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 129:sc= 0.794 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.248 USER MOD Set 2.1: A 26 MET CE :methyl -160:sc= -0.195 (180deg=-0.901) USER MOD Set 2.2: A 44 MET CE :methyl -155:sc= -0.195 (180deg=-1.1) USER MOD Set 3.1: A 16 SER OG : rot 180:sc= -0.0019 USER MOD Set 3.2: A 36 MET CE :methyl -136:sc= -1.42 (180deg=-5.17!) USER MOD Set 4.1: A 3 MET CE :methyl 180:sc= -5.24! (180deg=-5.24!) USER MOD Set 4.2: A 9 THR OG1 : rot 180:sc= -0.248 USER MOD Set 4.3: A 19 HIS : no HD1:sc= 0.904 K(o=-4.6,f=-11!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.403 X(o=-0.4,f=-0.0012) 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= -0.443! X(o=-0.44!,f=-0.39) USER MOD Single : A 17 LYS NZ :NH3+ -135:sc= 1.19 (180deg=0.39) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -138:sc= 1.15 (180deg=0.138) USER MOD Single : A 28 MET CE :methyl 153:sc= -3.39 (180deg=-5.3!) USER MOD Single : A 30 ASN : amide:sc= -2.51! C(o=-2.5!,f=-12!) USER MOD Single : A 31 LYS NZ :NH3+ 156:sc= 0.453 (180deg=-0.055) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= -0.0504 (180deg=-0.304) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 38 MET CE :methyl -142:sc= -0.34 (180deg=-1.41) 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 166:sc= -7.64! (180deg=-8.24!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 ASN : amide:sc= -1.08 K(o=-1.1,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 6.967 -1.061 10.093 1.00 1.46 N ATOM 20 CA ASP A 2 7.145 -1.989 11.204 1.00 1.49 C ATOM 21 C ASP A 2 5.986 -2.962 11.313 1.00 1.38 C ATOM 22 O ASP A 2 5.950 -3.802 12.211 1.00 2.02 O ATOM 23 CB ASP A 2 7.266 -1.202 12.506 1.00 1.67 C ATOM 24 CG ASP A 2 6.257 -0.070 12.590 1.00 2.47 C ATOM 25 OD1 ASP A 2 5.092 -0.287 12.208 1.00 3.19 O ATOM 26 OD2 ASP A 2 6.614 1.033 13.073 1.00 2.86 O ATOM 0 HA ASP A 2 8.053 -2.564 11.020 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.123 -1.876 13.350 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.274 -0.795 12.590 1.00 1.67 H new ATOM 31 N MET A 3 5.047 -2.836 10.387 1.00 1.15 N ATOM 32 CA MET A 3 3.802 -3.606 10.403 1.00 1.05 C ATOM 33 C MET A 3 3.020 -3.408 11.709 1.00 1.07 C ATOM 34 O MET A 3 2.097 -4.165 12.014 1.00 1.14 O ATOM 35 CB MET A 3 4.094 -5.085 10.167 1.00 1.24 C ATOM 36 CG MET A 3 4.678 -5.377 8.793 1.00 1.36 C ATOM 37 SD MET A 3 3.421 -5.688 7.531 1.00 1.67 S ATOM 38 CE MET A 3 2.724 -4.056 7.305 1.00 2.13 C ATOM 0 H MET A 3 5.123 -2.195 9.597 1.00 1.15 H new ATOM 0 HA MET A 3 3.173 -3.235 9.594 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.788 -5.436 10.930 1.00 1.24 H new ATOM 0 HB3 MET A 3 3.172 -5.653 10.289 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.294 -4.534 8.481 1.00 1.36 H new ATOM 0 HG3 MET A 3 5.335 -6.244 8.862 1.00 1.36 H new ATOM 0 HE1 MET A 3 1.936 -4.098 6.554 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.307 -3.704 8.249 1.00 2.13 H new ATOM 0 HE3 MET A 3 3.504 -3.370 6.975 1.00 2.13 H new ATOM 48 N SER A 4 3.389 -2.389 12.472 1.00 1.15 N ATOM 49 CA SER A 4 2.649 -2.011 13.663 1.00 1.28 C ATOM 50 C SER A 4 1.741 -0.837 13.326 1.00 1.07 C ATOM 51 O SER A 4 0.626 -0.716 13.836 1.00 1.18 O ATOM 52 CB SER A 4 3.615 -1.639 14.793 1.00 1.60 C ATOM 53 OG SER A 4 2.930 -1.377 16.006 1.00 2.47 O ATOM 0 H SER A 4 4.204 -1.806 12.283 1.00 1.15 H new ATOM 0 HA SER A 4 2.043 -2.851 14.002 1.00 1.28 H new ATOM 0 HB2 SER A 4 4.326 -2.451 14.945 1.00 1.60 H new ATOM 0 HB3 SER A 4 4.191 -0.760 14.504 1.00 1.60 H new ATOM 0 HG SER A 4 3.578 -1.145 16.704 1.00 2.47 H new ATOM 59 N ASN A 5 2.234 0.016 12.437 1.00 0.92 N ATOM 60 CA ASN A 5 1.493 1.193 11.994 1.00 0.84 C ATOM 61 C ASN A 5 0.361 0.833 11.045 1.00 0.63 C ATOM 62 O ASN A 5 -0.495 1.664 10.762 1.00 0.61 O ATOM 63 CB ASN A 5 2.423 2.184 11.303 1.00 1.04 C ATOM 64 CG ASN A 5 3.179 3.060 12.273 1.00 1.37 C ATOM 65 OD1 ASN A 5 2.711 4.143 12.635 1.00 1.95 O ATOM 66 ND2 ASN A 5 4.341 2.604 12.709 1.00 1.83 N ATOM 0 H ASN A 5 3.152 -0.086 12.005 1.00 0.92 H new ATOM 0 HA ASN A 5 1.063 1.647 12.887 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.135 1.636 10.686 1.00 1.04 H new ATOM 0 HB3 ASN A 5 1.839 2.814 10.632 1.00 1.04 H new ATOM 0 HD21 ASN A 5 4.888 3.154 13.371 1.00 1.83 H new ATOM 0 HD22 ASN A 5 4.690 1.703 12.383 1.00 1.83 H new ATOM 73 N VAL A 6 0.359 -0.389 10.541 1.00 0.58 N ATOM 74 CA VAL A 6 -0.694 -0.818 9.631 1.00 0.45 C ATOM 75 C VAL A 6 -1.955 -1.168 10.417 1.00 0.46 C ATOM 76 O VAL A 6 -1.909 -1.932 11.383 1.00 0.57 O ATOM 77 CB VAL A 6 -0.245 -2.012 8.753 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.212 -3.180 9.604 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.358 -2.440 7.810 1.00 1.12 C ATOM 0 H VAL A 6 1.066 -1.097 10.742 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.914 0.011 8.958 1.00 0.45 H new ATOM 0 HB VAL A 6 0.604 -1.681 8.154 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.521 -4.002 8.958 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.053 -2.871 10.225 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.609 -3.508 10.242 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -1.018 -3.280 7.204 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.231 -2.740 8.390 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.624 -1.607 7.159 1.00 1.12 H new ATOM 89 N VAL A 7 -3.074 -0.584 10.015 1.00 0.41 N ATOM 90 CA VAL A 7 -4.335 -0.778 10.717 1.00 0.48 C ATOM 91 C VAL A 7 -5.177 -1.852 10.030 1.00 0.44 C ATOM 92 O VAL A 7 -5.962 -2.550 10.675 1.00 0.58 O ATOM 93 CB VAL A 7 -5.126 0.551 10.817 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.433 1.112 9.437 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.403 0.365 11.624 1.00 1.12 C ATOM 0 H VAL A 7 -3.135 0.031 9.203 1.00 0.41 H new ATOM 0 HA VAL A 7 -4.107 -1.114 11.729 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.499 1.273 11.339 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.989 2.044 9.539 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.500 1.301 8.905 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -6.030 0.393 8.877 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.940 1.312 11.679 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -7.033 -0.382 11.141 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -6.152 0.031 12.631 1.00 1.12 H new ATOM 105 N LYS A 8 -5.001 -1.992 8.725 1.00 0.35 N ATOM 106 CA LYS A 8 -5.715 -3.002 7.963 1.00 0.40 C ATOM 107 C LYS A 8 -4.975 -3.289 6.670 1.00 0.32 C ATOM 108 O LYS A 8 -4.327 -2.406 6.108 1.00 0.39 O ATOM 109 CB LYS A 8 -7.146 -2.549 7.659 1.00 0.57 C ATOM 110 CG LYS A 8 -8.059 -3.680 7.210 1.00 0.84 C ATOM 111 CD LYS A 8 -9.483 -3.194 7.031 1.00 0.84 C ATOM 112 CE LYS A 8 -10.440 -4.339 6.745 1.00 1.38 C ATOM 113 NZ LYS A 8 -11.852 -3.878 6.704 1.00 1.76 N ATOM 0 H LYS A 8 -4.367 -1.416 8.171 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.766 -3.912 8.560 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.568 -2.084 8.550 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -7.119 -1.784 6.883 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -7.693 -4.096 6.271 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -8.036 -4.484 7.946 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -9.803 -2.669 7.931 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.521 -2.476 6.212 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -10.180 -4.801 5.793 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -10.330 -5.106 7.512 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -12.476 -4.687 6.507 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -12.107 -3.460 7.621 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.963 -3.165 5.955 1.00 1.76 H new ATOM 127 N THR A 9 -5.074 -4.513 6.197 1.00 0.33 N ATOM 128 CA THR A 9 -4.382 -4.912 4.986 1.00 0.29 C ATOM 129 C THR A 9 -5.318 -5.670 4.054 1.00 0.32 C ATOM 130 O THR A 9 -5.849 -6.723 4.410 1.00 0.47 O ATOM 131 CB THR A 9 -3.153 -5.788 5.309 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.223 -5.053 6.112 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.465 -6.251 4.038 1.00 0.36 C ATOM 0 H THR A 9 -5.627 -5.251 6.632 1.00 0.33 H new ATOM 0 HA THR A 9 -4.042 -4.003 4.489 1.00 0.29 H new ATOM 0 HB THR A 9 -3.499 -6.664 5.858 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.447 -5.617 6.313 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.603 -6.866 4.295 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.163 -6.836 3.439 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.135 -5.384 3.466 1.00 0.36 H new ATOM 141 N TYR A 10 -5.527 -5.128 2.866 1.00 0.26 N ATOM 142 CA TYR A 10 -6.345 -5.798 1.874 1.00 0.28 C ATOM 143 C TYR A 10 -5.451 -6.665 1.006 1.00 0.26 C ATOM 144 O TYR A 10 -4.425 -6.200 0.508 1.00 0.31 O ATOM 145 CB TYR A 10 -7.090 -4.795 0.984 1.00 0.32 C ATOM 146 CG TYR A 10 -7.734 -3.644 1.726 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.696 -3.888 2.697 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.376 -2.326 1.472 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.286 -2.858 3.394 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.963 -1.283 2.170 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.915 -1.498 3.043 1.00 0.34 C ATOM 152 OH TYR A 10 -9.502 -0.529 3.841 1.00 0.35 O ATOM 0 H TYR A 10 -5.143 -4.231 2.568 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.087 -6.404 2.394 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.391 -4.391 0.252 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.862 -5.327 0.428 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.987 -4.906 2.910 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.630 -2.112 0.721 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.003 -3.055 4.178 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.629 -0.272 1.990 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.207 0.359 3.548 1.00 0.35 H new ATOM 162 N ASP A 11 -5.818 -7.921 0.840 1.00 0.29 N ATOM 163 CA ASP A 11 -5.060 -8.812 -0.022 1.00 0.31 C ATOM 164 C ASP A 11 -5.560 -8.675 -1.448 1.00 0.29 C ATOM 165 O ASP A 11 -6.760 -8.805 -1.707 1.00 0.33 O ATOM 166 CB ASP A 11 -5.188 -10.259 0.448 1.00 0.41 C ATOM 167 CG ASP A 11 -4.095 -11.154 -0.107 1.00 1.11 C ATOM 168 OD1 ASP A 11 -2.902 -10.821 0.055 1.00 1.75 O ATOM 169 OD2 ASP A 11 -4.427 -12.175 -0.746 1.00 1.55 O ATOM 0 H ASP A 11 -6.630 -8.347 1.286 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.006 -8.537 0.022 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -5.157 -10.287 1.537 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.160 -10.650 0.147 1.00 0.41 H new ATOM 174 N LEU A 12 -4.653 -8.392 -2.361 1.00 0.27 N ATOM 175 CA LEU A 12 -5.018 -8.144 -3.744 1.00 0.28 C ATOM 176 C LEU A 12 -5.098 -9.446 -4.529 1.00 0.31 C ATOM 177 O LEU A 12 -4.206 -10.290 -4.451 1.00 0.35 O ATOM 178 CB LEU A 12 -4.024 -7.188 -4.408 1.00 0.30 C ATOM 179 CG LEU A 12 -4.259 -5.687 -4.164 1.00 0.38 C ATOM 180 CD1 LEU A 12 -5.724 -5.334 -4.369 1.00 0.84 C ATOM 181 CD2 LEU A 12 -3.786 -5.251 -2.785 1.00 0.67 C ATOM 0 H LEU A 12 -3.653 -8.328 -2.170 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.003 -7.678 -3.748 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.022 -7.439 -4.060 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.042 -7.367 -5.483 1.00 0.30 H new ATOM 0 HG LEU A 12 -3.663 -5.142 -4.895 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -5.870 -4.268 -4.192 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.017 -5.575 -5.391 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.337 -5.905 -3.671 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -3.972 -4.185 -2.657 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.329 -5.808 -2.021 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -2.718 -5.448 -2.688 1.00 0.67 H new ATOM 193 N GLN A 13 -6.171 -9.588 -5.297 1.00 0.39 N ATOM 194 CA GLN A 13 -6.427 -10.800 -6.072 1.00 0.48 C ATOM 195 C GLN A 13 -5.405 -10.994 -7.189 1.00 0.51 C ATOM 196 O GLN A 13 -5.322 -12.065 -7.789 1.00 0.61 O ATOM 197 CB GLN A 13 -7.830 -10.745 -6.664 1.00 0.66 C ATOM 198 CG GLN A 13 -8.930 -10.848 -5.621 1.00 0.90 C ATOM 199 CD GLN A 13 -10.309 -10.581 -6.194 1.00 0.94 C ATOM 200 OE1 GLN A 13 -11.308 -11.117 -5.717 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.369 -9.742 -7.216 1.00 1.12 N ATOM 0 H GLN A 13 -6.888 -8.870 -5.401 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.340 -11.649 -5.394 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -7.948 -9.811 -7.214 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -7.945 -11.556 -7.383 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -8.912 -11.844 -5.178 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -8.731 -10.138 -4.818 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -9.515 -9.320 -7.580 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.269 -9.518 -7.639 1.00 1.12 H new ATOM 210 N ASP A 14 -4.639 -9.955 -7.471 1.00 0.54 N ATOM 211 CA ASP A 14 -3.602 -10.026 -8.496 1.00 0.71 C ATOM 212 C ASP A 14 -2.338 -10.668 -7.930 1.00 0.68 C ATOM 213 O ASP A 14 -1.457 -11.101 -8.676 1.00 0.90 O ATOM 214 CB ASP A 14 -3.274 -8.632 -9.041 1.00 0.87 C ATOM 215 CG ASP A 14 -2.228 -7.909 -8.215 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.513 -7.585 -7.042 1.00 1.58 O ATOM 217 OD2 ASP A 14 -1.125 -7.649 -8.733 1.00 1.84 O ATOM 0 H ASP A 14 -4.712 -9.050 -7.007 1.00 0.54 H new ATOM 0 HA ASP A 14 -3.980 -10.639 -9.314 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -2.920 -8.722 -10.068 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -4.185 -8.034 -9.069 1.00 0.87 H new ATOM 222 N GLY A 15 -2.256 -10.733 -6.610 1.00 0.51 N ATOM 223 CA GLY A 15 -1.091 -11.306 -5.974 1.00 0.60 C ATOM 224 C GLY A 15 -0.326 -10.297 -5.142 1.00 0.50 C ATOM 225 O GLY A 15 0.790 -10.568 -4.699 1.00 0.68 O ATOM 0 H GLY A 15 -2.976 -10.399 -5.969 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.400 -12.136 -5.338 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.430 -11.718 -6.737 1.00 0.60 H new ATOM 229 N SER A 16 -0.913 -9.128 -4.934 1.00 0.37 N ATOM 230 CA SER A 16 -0.293 -8.102 -4.114 1.00 0.31 C ATOM 231 C SER A 16 -0.959 -8.023 -2.746 1.00 0.23 C ATOM 232 O SER A 16 -1.790 -8.865 -2.399 1.00 0.26 O ATOM 233 CB SER A 16 -0.389 -6.755 -4.808 1.00 0.41 C ATOM 234 OG SER A 16 0.031 -6.846 -6.159 1.00 0.91 O ATOM 0 H SER A 16 -1.819 -8.867 -5.323 1.00 0.37 H new ATOM 0 HA SER A 16 0.755 -8.365 -3.974 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.417 -6.394 -4.767 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.227 -6.026 -4.281 1.00 0.41 H new ATOM 0 HG SER A 16 -0.042 -5.966 -6.584 1.00 0.91 H new ATOM 240 N LYS A 17 -0.583 -7.018 -1.967 1.00 0.21 N ATOM 241 CA LYS A 17 -1.184 -6.797 -0.667 1.00 0.22 C ATOM 242 C LYS A 17 -0.986 -5.341 -0.255 1.00 0.28 C ATOM 243 O LYS A 17 0.137 -4.846 -0.220 1.00 0.52 O ATOM 244 CB LYS A 17 -0.523 -7.716 0.361 1.00 0.28 C ATOM 245 CG LYS A 17 -1.465 -8.230 1.436 1.00 0.66 C ATOM 246 CD LYS A 17 -0.717 -9.050 2.477 1.00 0.84 C ATOM 247 CE LYS A 17 -1.675 -9.775 3.411 1.00 1.06 C ATOM 248 NZ LYS A 17 -2.351 -10.917 2.740 1.00 1.30 N ATOM 0 H LYS A 17 0.139 -6.342 -2.218 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.251 -7.016 -0.716 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.084 -8.568 -0.159 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.296 -7.178 0.839 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.962 -7.389 1.920 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.244 -8.841 0.979 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -0.076 -9.776 1.977 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -0.066 -8.396 3.058 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -1.128 -10.138 4.281 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -2.425 -9.074 3.776 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -3.365 -10.903 2.969 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -2.228 -10.837 1.710 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.933 -11.810 3.070 1.00 1.30 H new ATOM 262 N VAL A 18 -2.058 -4.663 0.092 1.00 0.20 N ATOM 263 CA VAL A 18 -1.954 -3.257 0.441 1.00 0.23 C ATOM 264 C VAL A 18 -2.037 -3.077 1.946 1.00 0.21 C ATOM 265 O VAL A 18 -3.014 -3.466 2.585 1.00 0.25 O ATOM 266 CB VAL A 18 -3.024 -2.394 -0.278 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.426 -2.914 -0.024 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.914 -0.937 0.138 1.00 0.34 C ATOM 0 H VAL A 18 -3.000 -5.052 0.141 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.980 -2.907 0.098 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.832 -2.465 -1.349 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.148 -2.284 -0.544 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.507 -3.937 -0.391 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.633 -2.895 1.046 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.675 -0.352 -0.380 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -3.063 -0.854 1.215 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.926 -0.558 -0.122 1.00 0.34 H new ATOM 278 N HIS A 19 -0.993 -2.494 2.510 1.00 0.22 N ATOM 279 CA HIS A 19 -0.916 -2.315 3.949 1.00 0.22 C ATOM 280 C HIS A 19 -1.322 -0.892 4.278 1.00 0.23 C ATOM 281 O HIS A 19 -0.548 0.039 4.086 1.00 0.31 O ATOM 282 CB HIS A 19 0.507 -2.573 4.475 1.00 0.29 C ATOM 283 CG HIS A 19 1.237 -3.695 3.792 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.762 -4.985 3.721 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.415 -3.693 3.122 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.612 -5.727 3.032 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.624 -4.969 2.660 1.00 0.39 N ATOM 0 H HIS A 19 -0.189 -2.137 1.994 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.584 -3.032 4.427 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.091 -1.659 4.366 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.451 -2.791 5.542 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.068 -2.845 2.978 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.497 -6.778 2.811 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.430 -5.279 2.118 1.00 0.39 H new ATOM 296 N VAL A 20 -2.547 -0.726 4.738 1.00 0.20 N ATOM 297 CA VAL A 20 -3.073 0.594 5.023 1.00 0.27 C ATOM 298 C VAL A 20 -2.696 0.993 6.436 1.00 0.29 C ATOM 299 O VAL A 20 -3.051 0.314 7.400 1.00 0.35 O ATOM 300 CB VAL A 20 -4.602 0.636 4.863 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.072 2.065 4.697 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.040 -0.212 3.681 1.00 0.73 C ATOM 0 H VAL A 20 -3.197 -1.490 4.922 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.641 1.295 4.309 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.056 0.224 5.764 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.156 2.081 4.585 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.790 2.645 5.575 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.609 2.500 3.811 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.125 -0.169 3.585 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.579 0.169 2.769 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.730 -1.245 3.840 1.00 0.73 H new ATOM 312 N PHE A 21 -1.963 2.080 6.558 1.00 0.34 N ATOM 313 CA PHE A 21 -1.410 2.467 7.839 1.00 0.41 C ATOM 314 C PHE A 21 -2.266 3.526 8.521 1.00 0.50 C ATOM 315 O PHE A 21 -3.141 4.137 7.902 1.00 0.57 O ATOM 316 CB PHE A 21 0.016 2.983 7.674 1.00 0.46 C ATOM 317 CG PHE A 21 0.895 2.093 6.839 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.387 0.899 7.350 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.235 2.453 5.546 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.198 0.087 6.583 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.048 1.646 4.777 1.00 0.49 C ATOM 322 CZ PHE A 21 2.530 0.462 5.297 1.00 0.52 C ATOM 0 H PHE A 21 -1.737 2.710 5.788 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.399 1.579 8.471 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.017 3.973 7.220 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.466 3.099 8.660 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.133 0.603 8.357 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.859 3.378 5.134 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.572 -0.841 6.989 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.307 1.940 3.771 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.167 -0.171 4.697 1.00 0.52 H new ATOM 332 N LYS A 22 -1.978 3.744 9.795 1.00 0.56 N ATOM 333 CA LYS A 22 -2.714 4.690 10.628 1.00 0.69 C ATOM 334 C LYS A 22 -2.441 6.135 10.219 1.00 0.82 C ATOM 335 O LYS A 22 -3.097 7.058 10.699 1.00 1.03 O ATOM 336 CB LYS A 22 -2.319 4.473 12.083 1.00 0.78 C ATOM 337 CG LYS A 22 -2.591 3.059 12.560 1.00 0.90 C ATOM 338 CD LYS A 22 -1.957 2.783 13.909 1.00 1.14 C ATOM 339 CE LYS A 22 -2.031 1.308 14.250 1.00 1.17 C ATOM 340 NZ LYS A 22 -3.426 0.852 14.489 1.00 1.77 N ATOM 0 H LYS A 22 -1.222 3.267 10.286 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.781 4.513 10.496 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.259 4.695 12.204 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -2.866 5.176 12.712 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -3.667 2.899 12.626 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -2.208 2.349 11.827 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -0.916 3.106 13.899 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -2.464 3.364 14.679 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.596 0.727 13.437 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -1.430 1.112 15.138 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -3.425 -0.162 14.718 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -3.835 1.386 15.282 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -3.995 1.013 13.634 1.00 1.77 H new ATOM 354 N ASP A 23 -1.464 6.325 9.341 1.00 0.84 N ATOM 355 CA ASP A 23 -1.156 7.653 8.820 1.00 1.06 C ATOM 356 C ASP A 23 -2.299 8.149 7.944 1.00 1.15 C ATOM 357 O ASP A 23 -2.520 9.351 7.804 1.00 1.40 O ATOM 358 CB ASP A 23 0.145 7.618 8.010 1.00 1.14 C ATOM 359 CG ASP A 23 0.560 8.988 7.502 1.00 1.26 C ATOM 360 OD1 ASP A 23 1.142 9.772 8.281 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.294 9.287 6.318 1.00 1.83 O ATOM 0 H ASP A 23 -0.872 5.579 8.975 1.00 0.84 H new ATOM 0 HA ASP A 23 -1.029 8.336 9.660 1.00 1.06 H new ATOM 0 HB2 ASP A 23 0.943 7.209 8.630 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.022 6.943 7.163 1.00 1.14 H new ATOM 366 N GLY A 24 -3.045 7.203 7.389 1.00 1.05 N ATOM 367 CA GLY A 24 -4.116 7.535 6.474 1.00 1.21 C ATOM 368 C GLY A 24 -3.777 7.122 5.061 1.00 1.09 C ATOM 369 O GLY A 24 -4.595 7.243 4.150 1.00 1.27 O ATOM 0 H GLY A 24 -2.925 6.204 7.559 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.034 7.039 6.790 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -4.306 8.608 6.506 1.00 1.21 H new ATOM 373 N LYS A 25 -2.560 6.629 4.884 1.00 0.85 N ATOM 374 CA LYS A 25 -2.085 6.205 3.577 1.00 0.76 C ATOM 375 C LYS A 25 -1.911 4.695 3.525 1.00 0.55 C ATOM 376 O LYS A 25 -1.847 4.026 4.559 1.00 0.49 O ATOM 377 CB LYS A 25 -0.779 6.914 3.226 1.00 0.92 C ATOM 378 CG LYS A 25 -0.946 8.420 3.129 1.00 1.38 C ATOM 379 CD LYS A 25 -2.043 8.784 2.143 1.00 1.95 C ATOM 380 CE LYS A 25 -2.498 10.221 2.303 1.00 2.74 C ATOM 381 NZ LYS A 25 -3.639 10.528 1.403 1.00 3.23 N ATOM 0 H LYS A 25 -1.880 6.513 5.635 1.00 0.85 H new ATOM 0 HA LYS A 25 -2.835 6.481 2.836 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.028 6.682 3.982 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.404 6.531 2.277 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -1.186 8.827 4.111 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -0.006 8.874 2.816 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -1.682 8.629 1.126 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -2.893 8.117 2.284 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -2.790 10.399 3.338 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -1.669 10.894 2.085 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -3.503 11.467 0.978 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -3.690 9.812 0.651 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -4.524 10.520 1.949 1.00 3.23 H new ATOM 395 N MET A 26 -1.853 4.170 2.314 1.00 0.53 N ATOM 396 CA MET A 26 -1.805 2.737 2.090 1.00 0.43 C ATOM 397 C MET A 26 -0.541 2.363 1.334 1.00 0.50 C ATOM 398 O MET A 26 -0.261 2.903 0.261 1.00 0.90 O ATOM 399 CB MET A 26 -3.025 2.294 1.285 1.00 0.52 C ATOM 400 CG MET A 26 -4.301 3.027 1.656 1.00 0.54 C ATOM 401 SD MET A 26 -5.747 2.394 0.787 1.00 0.84 S ATOM 402 CE MET A 26 -5.185 2.528 -0.905 1.00 1.06 C ATOM 0 H MET A 26 -1.838 4.725 1.459 1.00 0.53 H new ATOM 0 HA MET A 26 -1.805 2.235 3.058 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.824 2.447 0.225 1.00 0.52 H new ATOM 0 HB3 MET A 26 -3.176 1.224 1.430 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.463 2.944 2.731 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.184 4.087 1.433 1.00 0.54 H new ATOM 0 HE1 MET A 26 -6.044 2.523 -1.575 1.00 1.06 H new ATOM 0 HE2 MET A 26 -4.631 3.458 -1.032 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.536 1.685 -1.141 1.00 1.06 H new ATOM 412 N GLY A 27 0.204 1.418 1.875 1.00 0.39 N ATOM 413 CA GLY A 27 1.455 1.030 1.272 1.00 0.45 C ATOM 414 C GLY A 27 1.294 -0.054 0.238 1.00 0.37 C ATOM 415 O GLY A 27 0.504 -0.985 0.415 1.00 0.42 O ATOM 0 H GLY A 27 -0.037 0.910 2.726 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.915 1.902 0.808 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.136 0.685 2.050 1.00 0.45 H new ATOM 419 N MET A 28 2.054 0.062 -0.836 1.00 0.45 N ATOM 420 CA MET A 28 1.977 -0.882 -1.932 1.00 0.48 C ATOM 421 C MET A 28 3.142 -1.848 -1.919 1.00 0.46 C ATOM 422 O MET A 28 4.306 -1.456 -1.991 1.00 0.57 O ATOM 423 CB MET A 28 1.903 -0.146 -3.264 1.00 0.62 C ATOM 424 CG MET A 28 0.528 0.385 -3.574 1.00 0.73 C ATOM 425 SD MET A 28 -0.562 -0.793 -4.371 1.00 0.76 S ATOM 426 CE MET A 28 -1.125 -1.769 -2.974 1.00 0.41 C ATOM 0 H MET A 28 2.737 0.808 -0.971 1.00 0.45 H new ATOM 0 HA MET A 28 1.066 -1.466 -1.804 1.00 0.48 H new ATOM 0 HB2 MET A 28 2.611 0.682 -3.254 1.00 0.62 H new ATOM 0 HB3 MET A 28 2.213 -0.821 -4.062 1.00 0.62 H new ATOM 0 HG2 MET A 28 0.064 0.720 -2.646 1.00 0.73 H new ATOM 0 HG3 MET A 28 0.627 1.261 -4.215 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.107 -2.187 -3.194 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.420 -2.579 -2.788 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.190 -1.135 -2.090 1.00 0.41 H new ATOM 436 N GLU A 29 2.795 -3.109 -1.800 1.00 0.41 N ATOM 437 CA GLU A 29 3.734 -4.207 -1.814 1.00 0.45 C ATOM 438 C GLU A 29 2.934 -5.440 -2.187 1.00 0.50 C ATOM 439 O GLU A 29 1.706 -5.382 -2.241 1.00 0.80 O ATOM 440 CB GLU A 29 4.377 -4.359 -0.417 1.00 0.52 C ATOM 441 CG GLU A 29 5.260 -5.568 -0.219 1.00 0.90 C ATOM 442 CD GLU A 29 5.710 -5.698 1.220 1.00 1.66 C ATOM 443 OE1 GLU A 29 4.911 -6.179 2.055 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.858 -5.317 1.528 1.00 2.06 O ATOM 0 H GLU A 29 1.826 -3.407 -1.688 1.00 0.41 H new ATOM 0 HA GLU A 29 4.544 -4.046 -2.525 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.967 -3.466 -0.212 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.580 -4.391 0.326 1.00 0.52 H new ATOM 0 HG2 GLU A 29 4.719 -6.467 -0.515 1.00 0.90 H new ATOM 0 HG3 GLU A 29 6.132 -5.493 -0.868 1.00 0.90 H new ATOM 451 N ASN A 30 3.581 -6.527 -2.497 1.00 0.49 N ATOM 452 CA ASN A 30 2.863 -7.769 -2.604 1.00 0.57 C ATOM 453 C ASN A 30 3.049 -8.532 -1.309 1.00 0.57 C ATOM 454 O ASN A 30 3.945 -8.214 -0.539 1.00 0.72 O ATOM 455 CB ASN A 30 3.299 -8.579 -3.827 1.00 0.74 C ATOM 456 CG ASN A 30 4.778 -8.918 -3.861 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.453 -8.981 -2.838 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.282 -9.170 -5.052 1.00 1.08 N ATOM 0 H ASN A 30 4.583 -6.582 -2.677 1.00 0.49 H new ATOM 0 HA ASN A 30 1.802 -7.570 -2.756 1.00 0.57 H new ATOM 0 HB2 ASN A 30 2.726 -9.506 -3.857 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.046 -8.019 -4.727 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.264 -9.428 -5.146 1.00 1.08 H new ATOM 0 HD22 ASN A 30 4.690 -9.107 -5.880 1.00 1.08 H new ATOM 465 N LYS A 31 2.210 -9.513 -1.050 1.00 0.60 N ATOM 466 CA LYS A 31 2.276 -10.237 0.228 1.00 0.67 C ATOM 467 C LYS A 31 3.612 -10.959 0.387 1.00 0.81 C ATOM 468 O LYS A 31 3.952 -11.436 1.471 1.00 0.99 O ATOM 469 CB LYS A 31 1.135 -11.245 0.370 1.00 0.82 C ATOM 470 CG LYS A 31 1.218 -12.416 -0.591 1.00 0.89 C ATOM 471 CD LYS A 31 0.776 -12.014 -1.976 1.00 1.58 C ATOM 472 CE LYS A 31 -0.471 -12.777 -2.400 1.00 2.00 C ATOM 473 NZ LYS A 31 -1.568 -12.687 -1.391 1.00 2.72 N ATOM 0 H LYS A 31 1.481 -9.833 -1.688 1.00 0.60 H new ATOM 0 HA LYS A 31 2.178 -9.489 1.014 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.127 -11.627 1.391 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.187 -10.729 0.215 1.00 0.82 H new ATOM 0 HG2 LYS A 31 2.241 -12.789 -0.627 1.00 0.89 H new ATOM 0 HG3 LYS A 31 0.593 -13.232 -0.229 1.00 0.89 H new ATOM 0 HD2 LYS A 31 0.576 -10.943 -2.000 1.00 1.58 H new ATOM 0 HD3 LYS A 31 1.581 -12.204 -2.687 1.00 1.58 H new ATOM 0 HE2 LYS A 31 -0.826 -12.385 -3.353 1.00 2.00 H new ATOM 0 HE3 LYS A 31 -0.215 -13.824 -2.561 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -2.483 -12.847 -1.858 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -1.424 -13.408 -0.656 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -1.562 -11.743 -0.955 1.00 2.72 H new ATOM 487 N PHE A 32 4.354 -11.039 -0.706 1.00 0.88 N ATOM 488 CA PHE A 32 5.668 -11.647 -0.701 1.00 1.15 C ATOM 489 C PHE A 32 6.701 -10.683 -0.110 1.00 1.25 C ATOM 490 O PHE A 32 7.752 -11.105 0.370 1.00 1.58 O ATOM 491 CB PHE A 32 6.061 -12.040 -2.125 1.00 1.33 C ATOM 492 CG PHE A 32 5.014 -12.849 -2.825 1.00 1.42 C ATOM 493 CD1 PHE A 32 4.735 -14.141 -2.418 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.307 -12.315 -3.887 1.00 1.55 C ATOM 495 CE1 PHE A 32 3.768 -14.888 -3.058 1.00 1.72 C ATOM 496 CE2 PHE A 32 3.337 -13.056 -4.532 1.00 1.79 C ATOM 497 CZ PHE A 32 3.070 -14.345 -4.116 1.00 1.84 C ATOM 0 H PHE A 32 4.061 -10.685 -1.616 1.00 0.88 H new ATOM 0 HA PHE A 32 5.641 -12.543 -0.080 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.259 -11.137 -2.702 1.00 1.33 H new ATOM 0 HB3 PHE A 32 6.990 -12.609 -2.094 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.280 -14.570 -1.590 1.00 1.57 H new ATOM 0 HD2 PHE A 32 4.516 -11.308 -4.215 1.00 1.55 H new ATOM 0 HE1 PHE A 32 3.558 -15.896 -2.731 1.00 1.72 H new ATOM 0 HE2 PHE A 32 2.789 -12.629 -5.359 1.00 1.79 H new ATOM 0 HZ PHE A 32 2.314 -14.929 -4.620 1.00 1.84 H new ATOM 507 N GLY A 33 6.394 -9.384 -0.154 1.00 1.02 N ATOM 508 CA GLY A 33 7.280 -8.384 0.410 1.00 1.13 C ATOM 509 C GLY A 33 8.270 -7.875 -0.606 1.00 1.18 C ATOM 510 O GLY A 33 9.351 -7.396 -0.259 1.00 1.33 O ATOM 0 H GLY A 33 5.543 -9.010 -0.573 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.691 -7.551 0.792 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.816 -8.810 1.258 1.00 1.13 H new ATOM 514 N LYS A 34 7.897 -7.989 -1.869 1.00 1.09 N ATOM 515 CA LYS A 34 8.696 -7.458 -2.956 1.00 1.16 C ATOM 516 C LYS A 34 8.325 -6.007 -3.212 1.00 1.09 C ATOM 517 O LYS A 34 7.183 -5.605 -2.974 1.00 1.06 O ATOM 518 CB LYS A 34 8.487 -8.285 -4.225 1.00 1.21 C ATOM 519 CG LYS A 34 9.566 -9.327 -4.464 1.00 1.70 C ATOM 520 CD LYS A 34 9.603 -10.370 -3.363 1.00 1.87 C ATOM 521 CE LYS A 34 10.715 -11.376 -3.599 1.00 1.99 C ATOM 522 NZ LYS A 34 10.574 -12.063 -4.910 1.00 2.39 N ATOM 0 H LYS A 34 7.037 -8.449 -2.167 1.00 1.09 H new ATOM 0 HA LYS A 34 9.748 -7.512 -2.675 1.00 1.16 H new ATOM 0 HB2 LYS A 34 7.520 -8.784 -4.167 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.448 -7.613 -5.083 1.00 1.21 H new ATOM 0 HG2 LYS A 34 9.391 -9.817 -5.422 1.00 1.70 H new ATOM 0 HG3 LYS A 34 10.537 -8.835 -4.530 1.00 1.70 H new ATOM 0 HD2 LYS A 34 9.749 -9.881 -2.400 1.00 1.87 H new ATOM 0 HD3 LYS A 34 8.645 -10.887 -3.316 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.679 -10.868 -3.557 1.00 1.99 H new ATOM 0 HE3 LYS A 34 10.710 -12.116 -2.799 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 11.198 -12.895 -4.935 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 9.587 -12.366 -5.039 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 10.838 -11.409 -5.675 1.00 2.39 H new ATOM 536 N SER A 35 9.282 -5.233 -3.697 1.00 1.24 N ATOM 537 CA SER A 35 9.051 -3.829 -3.982 1.00 1.24 C ATOM 538 C SER A 35 8.135 -3.684 -5.193 1.00 1.03 C ATOM 539 O SER A 35 8.580 -3.726 -6.343 1.00 1.11 O ATOM 540 CB SER A 35 10.386 -3.120 -4.208 1.00 1.52 C ATOM 541 OG SER A 35 11.239 -3.286 -3.084 1.00 2.05 O ATOM 0 H SER A 35 10.228 -5.555 -3.901 1.00 1.24 H new ATOM 0 HA SER A 35 8.557 -3.362 -3.130 1.00 1.24 H new ATOM 0 HB2 SER A 35 10.869 -3.519 -5.100 1.00 1.52 H new ATOM 0 HB3 SER A 35 10.214 -2.059 -4.387 1.00 1.52 H new ATOM 0 HG SER A 35 12.089 -2.827 -3.248 1.00 2.05 H new ATOM 547 N MET A 36 6.846 -3.549 -4.923 1.00 0.86 N ATOM 548 CA MET A 36 5.841 -3.508 -5.968 1.00 0.70 C ATOM 549 C MET A 36 5.281 -2.099 -6.109 1.00 0.69 C ATOM 550 O MET A 36 4.869 -1.478 -5.130 1.00 0.94 O ATOM 551 CB MET A 36 4.736 -4.526 -5.656 1.00 0.58 C ATOM 552 CG MET A 36 3.735 -4.726 -6.779 1.00 0.87 C ATOM 553 SD MET A 36 2.345 -3.581 -6.708 1.00 0.90 S ATOM 554 CE MET A 36 1.636 -4.041 -5.131 1.00 0.45 C ATOM 0 H MET A 36 6.471 -3.465 -3.978 1.00 0.86 H new ATOM 0 HA MET A 36 6.294 -3.776 -6.922 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.198 -5.485 -5.422 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.202 -4.202 -4.763 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.244 -4.609 -7.735 1.00 0.87 H new ATOM 0 HG3 MET A 36 3.357 -5.748 -6.742 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.552 -4.105 -5.224 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.031 -5.009 -4.823 1.00 0.45 H new ATOM 0 HE3 MET A 36 1.892 -3.290 -4.384 1.00 0.45 H new ATOM 564 N ASN A 37 5.278 -1.604 -7.332 1.00 0.61 N ATOM 565 CA ASN A 37 4.954 -0.211 -7.595 1.00 0.63 C ATOM 566 C ASN A 37 3.655 -0.096 -8.373 1.00 0.51 C ATOM 567 O ASN A 37 3.404 -0.869 -9.299 1.00 0.64 O ATOM 568 CB ASN A 37 6.094 0.443 -8.377 1.00 0.87 C ATOM 569 CG ASN A 37 7.438 0.247 -7.704 1.00 1.13 C ATOM 570 OD1 ASN A 37 7.900 1.098 -6.942 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.069 -0.888 -7.971 1.00 1.15 N ATOM 0 H ASN A 37 5.498 -2.149 -8.166 1.00 0.61 H new ATOM 0 HA ASN A 37 4.826 0.303 -6.642 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.129 0.024 -9.383 1.00 0.87 H new ATOM 0 HB3 ASN A 37 5.895 1.509 -8.482 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.972 -1.083 -7.539 1.00 1.15 H new ATOM 0 HD22 ASN A 37 7.651 -1.566 -8.608 1.00 1.15 H new ATOM 578 N MET A 38 2.830 0.864 -7.993 1.00 0.50 N ATOM 579 CA MET A 38 1.561 1.090 -8.660 1.00 0.52 C ATOM 580 C MET A 38 1.351 2.570 -8.961 1.00 0.58 C ATOM 581 O MET A 38 1.433 3.417 -8.069 1.00 0.63 O ATOM 582 CB MET A 38 0.406 0.554 -7.814 1.00 0.54 C ATOM 583 CG MET A 38 -0.954 0.989 -8.318 1.00 0.74 C ATOM 584 SD MET A 38 -2.318 0.079 -7.574 1.00 0.73 S ATOM 585 CE MET A 38 -1.899 -1.604 -8.027 1.00 0.76 C ATOM 0 H MET A 38 3.019 1.503 -7.221 1.00 0.50 H new ATOM 0 HA MET A 38 1.583 0.551 -9.607 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.450 -0.535 -7.799 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.530 0.892 -6.785 1.00 0.54 H new ATOM 0 HG2 MET A 38 -1.084 2.052 -8.117 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.990 0.862 -9.400 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.809 -2.152 -8.273 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.237 -1.594 -8.893 1.00 0.76 H new ATOM 0 HE3 MET A 38 -1.396 -2.091 -7.192 1.00 0.76 H new ATOM 595 N PRO A 39 1.088 2.887 -10.236 1.00 0.67 N ATOM 596 CA PRO A 39 0.787 4.243 -10.687 1.00 0.79 C ATOM 597 C PRO A 39 -0.675 4.615 -10.440 1.00 0.70 C ATOM 598 O PRO A 39 -1.428 3.849 -9.829 1.00 0.79 O ATOM 599 CB PRO A 39 1.073 4.194 -12.198 1.00 0.99 C ATOM 600 CG PRO A 39 1.547 2.802 -12.492 1.00 1.06 C ATOM 601 CD PRO A 39 1.081 1.948 -11.356 1.00 0.75 C ATOM 0 HA PRO A 39 1.375 4.990 -10.154 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.176 4.428 -12.771 1.00 0.99 H new ATOM 0 HB3 PRO A 39 1.829 4.929 -12.475 1.00 0.99 H new ATOM 0 HG2 PRO A 39 1.140 2.445 -13.438 1.00 1.06 H new ATOM 0 HG3 PRO A 39 2.633 2.772 -12.580 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.087 1.538 -11.537 1.00 0.75 H new ATOM 0 HD3 PRO A 39 1.748 1.103 -11.182 1.00 0.75 H new ATOM 609 N GLU A 40 -1.077 5.777 -10.935 1.00 0.75 N ATOM 610 CA GLU A 40 -2.433 6.260 -10.731 1.00 0.81 C ATOM 611 C GLU A 40 -3.394 5.651 -11.745 1.00 0.68 C ATOM 612 O GLU A 40 -3.150 5.687 -12.951 1.00 0.79 O ATOM 613 CB GLU A 40 -2.489 7.787 -10.824 1.00 1.09 C ATOM 614 CG GLU A 40 -3.891 8.349 -10.640 1.00 1.50 C ATOM 615 CD GLU A 40 -3.931 9.860 -10.661 1.00 2.02 C ATOM 616 OE1 GLU A 40 -3.620 10.480 -9.625 1.00 2.41 O ATOM 617 OE2 GLU A 40 -4.282 10.437 -11.709 1.00 2.58 O ATOM 0 H GLU A 40 -0.483 6.402 -11.480 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.740 5.953 -9.731 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -1.831 8.215 -10.067 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -2.104 8.100 -11.795 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -4.537 7.963 -11.429 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -4.297 7.994 -9.693 1.00 1.50 H new ATOM 624 N GLY A 41 -4.483 5.084 -11.244 1.00 0.68 N ATOM 625 CA GLY A 41 -5.538 4.605 -12.115 1.00 0.66 C ATOM 626 C GLY A 41 -5.696 3.106 -12.067 1.00 0.58 C ATOM 627 O GLY A 41 -6.571 2.545 -12.727 1.00 0.76 O ATOM 0 H GLY A 41 -4.655 4.947 -10.248 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.480 5.075 -11.831 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.325 4.911 -13.139 1.00 0.66 H new ATOM 631 N LYS A 42 -4.856 2.454 -11.281 1.00 0.50 N ATOM 632 CA LYS A 42 -4.906 1.009 -11.155 1.00 0.47 C ATOM 633 C LYS A 42 -6.039 0.586 -10.231 1.00 0.40 C ATOM 634 O LYS A 42 -6.211 1.141 -9.139 1.00 0.43 O ATOM 635 CB LYS A 42 -3.570 0.476 -10.642 1.00 0.58 C ATOM 636 CG LYS A 42 -2.418 0.706 -11.606 1.00 0.78 C ATOM 637 CD LYS A 42 -2.591 -0.110 -12.874 1.00 1.21 C ATOM 638 CE LYS A 42 -1.469 0.147 -13.867 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.578 -0.736 -15.055 1.00 2.29 N ATOM 0 H LYS A 42 -4.132 2.903 -10.721 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.096 0.585 -12.141 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.338 0.954 -9.690 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.664 -0.592 -10.448 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.357 1.765 -11.858 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.478 0.438 -11.124 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.619 -1.170 -12.623 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.548 0.134 -13.335 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.495 1.190 -14.184 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.507 -0.014 -13.380 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.797 -0.533 -15.711 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.529 -1.730 -14.754 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.485 -0.564 -15.533 1.00 2.29 H new ATOM 653 N VAL A 43 -6.811 -0.391 -10.680 1.00 0.42 N ATOM 654 CA VAL A 43 -7.959 -0.879 -9.934 1.00 0.41 C ATOM 655 C VAL A 43 -7.553 -2.028 -9.015 1.00 0.39 C ATOM 656 O VAL A 43 -7.320 -3.153 -9.469 1.00 0.54 O ATOM 657 CB VAL A 43 -9.085 -1.350 -10.882 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.296 -1.819 -10.095 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.471 -0.239 -11.846 1.00 0.51 C ATOM 0 H VAL A 43 -6.660 -0.867 -11.570 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.334 -0.051 -9.332 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.710 -2.194 -11.460 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.074 -2.145 -10.785 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.011 -2.650 -9.450 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.673 -0.999 -9.484 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.265 -0.589 -12.506 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.822 0.626 -11.283 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.603 0.044 -12.442 1.00 0.51 H new ATOM 669 N MET A 44 -7.445 -1.733 -7.730 1.00 0.31 N ATOM 670 CA MET A 44 -7.111 -2.740 -6.736 1.00 0.31 C ATOM 671 C MET A 44 -8.371 -3.430 -6.257 1.00 0.29 C ATOM 672 O MET A 44 -9.145 -2.853 -5.500 1.00 0.40 O ATOM 673 CB MET A 44 -6.399 -2.103 -5.546 1.00 0.39 C ATOM 674 CG MET A 44 -5.086 -1.465 -5.920 1.00 0.49 C ATOM 675 SD MET A 44 -4.240 -0.728 -4.517 1.00 0.59 S ATOM 676 CE MET A 44 -5.444 0.475 -3.984 1.00 0.69 C ATOM 0 H MET A 44 -7.585 -0.797 -7.349 1.00 0.31 H new ATOM 0 HA MET A 44 -6.446 -3.471 -7.197 1.00 0.31 H new ATOM 0 HB2 MET A 44 -7.049 -1.350 -5.101 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.224 -2.863 -4.785 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.439 -2.216 -6.374 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.262 -0.699 -6.675 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.941 1.282 -3.452 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.962 0.881 -4.853 1.00 0.69 H new ATOM 0 HE3 MET A 44 -6.166 -0.002 -3.321 1.00 0.69 H new ATOM 686 N GLU A 45 -8.591 -4.648 -6.715 1.00 0.32 N ATOM 687 CA GLU A 45 -9.760 -5.396 -6.299 1.00 0.29 C ATOM 688 C GLU A 45 -9.385 -6.356 -5.179 1.00 0.27 C ATOM 689 O GLU A 45 -8.594 -7.285 -5.376 1.00 0.35 O ATOM 690 CB GLU A 45 -10.369 -6.142 -7.484 1.00 0.39 C ATOM 691 CG GLU A 45 -11.757 -6.697 -7.213 1.00 0.39 C ATOM 692 CD GLU A 45 -12.404 -7.272 -8.457 1.00 0.52 C ATOM 693 OE1 GLU A 45 -13.063 -6.514 -9.198 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.260 -8.489 -8.695 1.00 0.73 O ATOM 0 H GLU A 45 -7.980 -5.137 -7.370 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.512 -4.703 -5.923 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.418 -5.468 -8.339 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.708 -6.963 -7.763 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.692 -7.472 -6.449 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.389 -5.905 -6.811 1.00 0.39 H new ATOM 701 N THR A 46 -9.927 -6.100 -3.996 1.00 0.22 N ATOM 702 CA THR A 46 -9.651 -6.926 -2.835 1.00 0.26 C ATOM 703 C THR A 46 -10.315 -8.285 -3.000 1.00 0.31 C ATOM 704 O THR A 46 -11.176 -8.458 -3.864 1.00 0.31 O ATOM 705 CB THR A 46 -10.153 -6.265 -1.532 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.582 -6.337 -1.455 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.714 -4.808 -1.464 1.00 0.33 C ATOM 0 H THR A 46 -10.563 -5.323 -3.818 1.00 0.22 H new ATOM 0 HA THR A 46 -8.570 -7.044 -2.761 1.00 0.26 H new ATOM 0 HB THR A 46 -9.719 -6.805 -0.691 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.844 -6.714 -0.590 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.078 -4.361 -0.539 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.626 -4.754 -1.489 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.124 -4.264 -2.315 1.00 0.33 H new ATOM 715 N ARG A 47 -9.933 -9.244 -2.167 1.00 0.46 N ATOM 716 CA ARG A 47 -10.508 -10.586 -2.233 1.00 0.55 C ATOM 717 C ARG A 47 -11.989 -10.584 -1.857 1.00 0.48 C ATOM 718 O ARG A 47 -12.669 -11.603 -1.973 1.00 0.53 O ATOM 719 CB ARG A 47 -9.719 -11.535 -1.334 1.00 0.82 C ATOM 720 CG ARG A 47 -8.316 -11.796 -1.851 1.00 1.00 C ATOM 721 CD ARG A 47 -7.433 -12.443 -0.804 1.00 0.98 C ATOM 722 NE ARG A 47 -7.863 -13.788 -0.449 1.00 1.56 N ATOM 723 CZ ARG A 47 -7.026 -14.782 -0.175 1.00 2.17 C ATOM 724 NH1 ARG A 47 -5.711 -14.590 -0.258 1.00 2.46 N ATOM 725 NH2 ARG A 47 -7.507 -15.967 0.174 1.00 3.05 N ATOM 0 H ARG A 47 -9.230 -9.121 -1.439 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.439 -10.935 -3.263 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.660 -11.114 -0.330 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.254 -12.481 -1.252 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.368 -12.440 -2.729 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.868 -10.856 -2.172 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -6.408 -12.481 -1.174 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.426 -11.822 0.092 1.00 0.98 H new ATOM 0 HE ARG A 47 -8.864 -13.978 -0.408 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -5.345 -13.678 -0.532 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -5.070 -15.355 -0.047 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -8.515 -16.112 0.231 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -6.869 -16.734 0.386 1.00 3.05 H new ATOM 739 N ASP A 48 -12.487 -9.434 -1.411 1.00 0.45 N ATOM 740 CA ASP A 48 -13.909 -9.275 -1.123 1.00 0.50 C ATOM 741 C ASP A 48 -14.655 -8.924 -2.403 1.00 0.41 C ATOM 742 O ASP A 48 -15.877 -9.041 -2.479 1.00 0.54 O ATOM 743 CB ASP A 48 -14.147 -8.149 -0.111 1.00 0.63 C ATOM 744 CG ASP A 48 -13.187 -8.181 1.055 1.00 1.33 C ATOM 745 OD1 ASP A 48 -13.498 -8.867 2.054 1.00 1.66 O ATOM 746 OD2 ASP A 48 -12.119 -7.539 0.977 1.00 2.02 O ATOM 0 H ASP A 48 -11.927 -8.599 -1.241 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.270 -10.216 -0.708 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -14.059 -7.189 -0.619 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -15.168 -8.218 0.266 1.00 0.63 H new ATOM 751 N GLY A 49 -13.905 -8.495 -3.408 1.00 0.30 N ATOM 752 CA GLY A 49 -14.501 -7.973 -4.618 1.00 0.34 C ATOM 753 C GLY A 49 -14.704 -6.476 -4.518 1.00 0.33 C ATOM 754 O GLY A 49 -15.737 -5.952 -4.925 1.00 0.46 O ATOM 0 H GLY A 49 -12.885 -8.500 -3.405 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.862 -8.201 -5.471 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.458 -8.463 -4.797 1.00 0.34 H new ATOM 758 N THR A 50 -13.717 -5.793 -3.958 1.00 0.27 N ATOM 759 CA THR A 50 -13.813 -4.364 -3.706 1.00 0.30 C ATOM 760 C THR A 50 -12.799 -3.599 -4.539 1.00 0.27 C ATOM 761 O THR A 50 -11.604 -3.882 -4.481 1.00 0.27 O ATOM 762 CB THR A 50 -13.566 -4.072 -2.217 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.379 -4.943 -1.417 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.880 -2.623 -1.882 1.00 0.41 C ATOM 0 H THR A 50 -12.833 -6.211 -3.667 1.00 0.27 H new ATOM 0 HA THR A 50 -14.816 -4.040 -3.983 1.00 0.30 H new ATOM 0 HB THR A 50 -12.512 -4.249 -2.002 1.00 0.34 H new ATOM 0 HG1 THR A 50 -14.220 -4.758 -0.468 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.696 -2.446 -0.822 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.244 -1.966 -2.475 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.926 -2.416 -2.108 1.00 0.41 H new ATOM 772 N LYS A 51 -13.283 -2.635 -5.307 1.00 0.30 N ATOM 773 CA LYS A 51 -12.437 -1.847 -6.176 1.00 0.32 C ATOM 774 C LYS A 51 -11.919 -0.600 -5.472 1.00 0.32 C ATOM 775 O LYS A 51 -12.691 0.293 -5.118 1.00 0.41 O ATOM 776 CB LYS A 51 -13.212 -1.435 -7.421 1.00 0.41 C ATOM 777 CG LYS A 51 -13.410 -2.548 -8.436 1.00 0.58 C ATOM 778 CD LYS A 51 -13.956 -1.991 -9.741 1.00 0.63 C ATOM 779 CE LYS A 51 -14.115 -3.071 -10.801 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.619 -2.516 -12.085 1.00 1.29 N ATOM 0 H LYS A 51 -14.270 -2.381 -5.342 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.583 -2.464 -6.455 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.189 -1.059 -7.118 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.688 -0.610 -7.903 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.462 -3.054 -8.619 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -14.097 -3.294 -8.037 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.921 -1.518 -9.558 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.286 -1.215 -10.112 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.155 -3.560 -10.968 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.803 -3.835 -10.440 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.714 -3.283 -12.781 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.547 -2.072 -11.931 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -13.950 -1.805 -12.442 1.00 1.29 H new ATOM 794 N ILE A 52 -10.614 -0.547 -5.267 1.00 0.28 N ATOM 795 CA ILE A 52 -9.964 0.628 -4.709 1.00 0.30 C ATOM 796 C ILE A 52 -8.953 1.166 -5.715 1.00 0.28 C ATOM 797 O ILE A 52 -8.058 0.443 -6.150 1.00 0.34 O ATOM 798 CB ILE A 52 -9.259 0.295 -3.376 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.262 -0.327 -2.401 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.622 1.541 -2.776 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.636 -0.835 -1.121 1.00 0.44 C ATOM 0 H ILE A 52 -9.977 -1.314 -5.482 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.722 1.384 -4.506 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.464 -0.425 -3.568 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -11.021 0.415 -2.153 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.772 -1.152 -2.897 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -8.131 1.283 -1.838 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.886 1.944 -3.472 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.392 2.289 -2.589 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.409 -1.261 -0.482 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.897 -1.601 -1.356 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -9.150 -0.009 -0.601 1.00 0.44 H new ATOM 813 N ILE A 53 -9.101 2.421 -6.102 1.00 0.38 N ATOM 814 CA ILE A 53 -8.287 2.974 -7.173 1.00 0.40 C ATOM 815 C ILE A 53 -7.121 3.786 -6.613 1.00 0.43 C ATOM 816 O ILE A 53 -7.298 4.633 -5.737 1.00 0.56 O ATOM 817 CB ILE A 53 -9.116 3.858 -8.146 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.284 3.076 -8.765 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.229 4.415 -9.252 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.485 2.919 -7.855 1.00 0.85 C ATOM 0 H ILE A 53 -9.772 3.073 -5.695 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.898 2.125 -7.735 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.527 4.683 -7.564 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.599 3.580 -9.678 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.930 2.086 -9.053 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.828 5.031 -9.923 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.437 5.021 -8.813 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.787 3.592 -9.813 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.262 2.355 -8.372 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.190 2.386 -6.951 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.869 3.903 -7.586 1.00 0.85 H new ATOM 832 N MET A 54 -5.926 3.505 -7.117 1.00 0.45 N ATOM 833 CA MET A 54 -4.729 4.240 -6.725 1.00 0.56 C ATOM 834 C MET A 54 -4.687 5.569 -7.465 1.00 0.57 C ATOM 835 O MET A 54 -4.396 5.594 -8.652 1.00 0.87 O ATOM 836 CB MET A 54 -3.473 3.441 -7.086 1.00 0.68 C ATOM 837 CG MET A 54 -2.304 3.620 -6.121 1.00 0.74 C ATOM 838 SD MET A 54 -2.405 2.546 -4.671 1.00 0.72 S ATOM 839 CE MET A 54 -0.918 3.020 -3.780 1.00 0.88 C ATOM 0 H MET A 54 -5.759 2.768 -7.803 1.00 0.45 H new ATOM 0 HA MET A 54 -4.758 4.406 -5.648 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.732 2.383 -7.129 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.149 3.731 -8.085 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.372 3.420 -6.649 1.00 0.74 H new ATOM 0 HG3 MET A 54 -2.268 4.659 -5.793 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.966 2.635 -2.761 1.00 0.88 H new ATOM 0 HE2 MET A 54 -0.044 2.606 -4.284 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.840 4.107 -3.754 1.00 0.88 H new ATOM 849 N LYS A 55 -5.008 6.657 -6.790 1.00 0.71 N ATOM 850 CA LYS A 55 -4.955 7.974 -7.418 1.00 0.78 C ATOM 851 C LYS A 55 -4.241 8.973 -6.520 1.00 1.43 C ATOM 852 O LYS A 55 -3.427 8.591 -5.681 1.00 2.27 O ATOM 853 CB LYS A 55 -6.364 8.482 -7.747 1.00 1.18 C ATOM 854 CG LYS A 55 -7.049 7.718 -8.870 1.00 1.66 C ATOM 855 CD LYS A 55 -8.293 8.439 -9.362 1.00 2.11 C ATOM 856 CE LYS A 55 -7.951 9.794 -9.961 1.00 2.40 C ATOM 857 NZ LYS A 55 -9.152 10.489 -10.489 1.00 2.84 N ATOM 0 H LYS A 55 -5.306 6.661 -5.815 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.395 7.875 -8.348 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -6.980 8.420 -6.850 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.305 9.535 -8.021 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.353 7.587 -9.698 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -7.320 6.722 -8.520 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -8.798 7.827 -10.109 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -8.990 8.571 -8.534 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -7.477 10.416 -9.202 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -7.226 9.663 -10.764 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -8.874 11.408 -10.888 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -9.591 9.908 -11.231 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -9.834 10.638 -9.718 1.00 2.84 H new ATOM 871 N GLY A 56 -4.552 10.255 -6.706 1.00 1.46 N ATOM 872 CA GLY A 56 -3.963 11.310 -5.897 1.00 2.18 C ATOM 873 C GLY A 56 -4.312 11.182 -4.426 1.00 2.19 C ATOM 874 O GLY A 56 -3.762 11.889 -3.583 1.00 2.50 O ATOM 0 H GLY A 56 -5.210 10.584 -7.412 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -2.879 11.289 -6.013 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -4.304 12.278 -6.265 1.00 2.18 H new ATOM 878 N ASN A 57 -5.234 10.282 -4.122 1.00 2.02 N ATOM 879 CA ASN A 57 -5.607 9.986 -2.750 1.00 2.15 C ATOM 880 C ASN A 57 -4.511 9.175 -2.072 1.00 1.68 C ATOM 881 O ASN A 57 -4.428 9.130 -0.848 1.00 1.87 O ATOM 882 CB ASN A 57 -6.938 9.227 -2.704 1.00 2.49 C ATOM 883 CG ASN A 57 -6.905 7.918 -3.472 1.00 2.39 C ATOM 884 OD1 ASN A 57 -7.121 7.893 -4.685 1.00 2.99 O ATOM 885 ND2 ASN A 57 -6.662 6.818 -2.776 1.00 2.01 N ATOM 0 H ASN A 57 -5.743 9.738 -4.819 1.00 2.02 H new ATOM 0 HA ASN A 57 -5.731 10.927 -2.214 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -7.198 9.025 -1.665 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -7.725 9.861 -3.112 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.649 5.911 -3.243 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.487 6.877 -1.773 1.00 2.01 H new ATOM 892 N GLU A 58 -3.660 8.550 -2.875 1.00 1.20 N ATOM 893 CA GLU A 58 -2.571 7.760 -2.344 1.00 0.96 C ATOM 894 C GLU A 58 -1.268 8.115 -3.039 1.00 1.36 C ATOM 895 O GLU A 58 -0.875 7.494 -4.030 1.00 2.18 O ATOM 896 CB GLU A 58 -2.863 6.265 -2.460 1.00 0.98 C ATOM 897 CG GLU A 58 -1.888 5.437 -1.654 1.00 1.73 C ATOM 898 CD GLU A 58 -1.685 6.016 -0.275 1.00 2.85 C ATOM 899 OE1 GLU A 58 -2.607 5.908 0.561 1.00 3.54 O ATOM 900 OE2 GLU A 58 -0.589 6.548 -0.016 1.00 3.43 O ATOM 0 H GLU A 58 -3.707 8.578 -3.894 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.470 7.994 -1.284 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -3.878 6.066 -2.118 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -2.815 5.966 -3.507 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -2.258 4.415 -1.571 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -0.932 5.389 -2.175 1.00 1.73 H new ATOM 907 N ILE A 59 -0.632 9.153 -2.528 1.00 1.30 N ATOM 908 CA ILE A 59 0.628 9.631 -3.073 1.00 1.88 C ATOM 909 C ILE A 59 1.826 9.077 -2.295 1.00 2.09 C ATOM 910 O ILE A 59 2.895 8.848 -2.865 1.00 2.60 O ATOM 911 CB ILE A 59 0.675 11.178 -3.070 1.00 2.49 C ATOM 912 CG1 ILE A 59 -0.461 11.752 -3.922 1.00 2.94 C ATOM 913 CG2 ILE A 59 2.016 11.685 -3.575 1.00 3.01 C ATOM 914 CD1 ILE A 59 -0.404 11.342 -5.379 1.00 3.35 C ATOM 0 H ILE A 59 -0.971 9.687 -1.728 1.00 1.30 H new ATOM 0 HA ILE A 59 0.691 9.272 -4.100 1.00 1.88 H new ATOM 0 HB ILE A 59 0.548 11.514 -2.041 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -1.414 11.432 -3.502 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -0.435 12.840 -3.860 1.00 2.94 H new ATOM 0 HG21 ILE A 59 2.021 12.775 -3.562 1.00 3.01 H new ATOM 0 HG22 ILE A 59 2.812 11.311 -2.931 1.00 3.01 H new ATOM 0 HG23 ILE A 59 2.178 11.333 -4.594 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -1.241 11.788 -5.916 1.00 3.35 H new ATOM 0 HD12 ILE A 59 0.533 11.686 -5.817 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -0.462 10.256 -5.454 1.00 3.35 H new ATOM 926 N PHE A 60 1.647 8.841 -0.999 1.00 2.28 N ATOM 927 CA PHE A 60 2.759 8.407 -0.159 1.00 2.66 C ATOM 928 C PHE A 60 3.105 6.950 -0.427 1.00 1.77 C ATOM 929 O PHE A 60 4.276 6.602 -0.581 1.00 2.14 O ATOM 930 CB PHE A 60 2.458 8.605 1.327 1.00 3.63 C ATOM 931 CG PHE A 60 3.609 8.190 2.198 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.754 8.968 2.265 1.00 4.13 C ATOM 933 CD2 PHE A 60 3.560 7.011 2.922 1.00 4.39 C ATOM 934 CE1 PHE A 60 5.829 8.577 3.036 1.00 4.56 C ATOM 935 CE2 PHE A 60 4.629 6.619 3.702 1.00 4.85 C ATOM 936 CZ PHE A 60 5.768 7.404 3.754 1.00 4.87 C ATOM 0 H PHE A 60 0.756 8.941 -0.513 1.00 2.28 H new ATOM 0 HA PHE A 60 3.616 9.029 -0.417 1.00 2.66 H new ATOM 0 HB2 PHE A 60 2.224 9.653 1.512 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.573 8.028 1.597 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.805 9.891 1.707 1.00 4.13 H new ATOM 0 HD2 PHE A 60 2.676 6.392 2.876 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.717 9.190 3.076 1.00 4.56 H new ATOM 0 HE2 PHE A 60 4.577 5.702 4.270 1.00 4.85 H new ATOM 0 HZ PHE A 60 6.609 7.096 4.358 1.00 4.87 H new ATOM 946 N ARG A 61 2.085 6.103 -0.462 1.00 1.34 N ATOM 947 CA ARG A 61 2.248 4.703 -0.828 1.00 1.41 C ATOM 948 C ARG A 61 3.123 3.944 0.179 1.00 1.27 C ATOM 949 O ARG A 61 2.707 3.706 1.309 1.00 1.80 O ATOM 950 CB ARG A 61 2.812 4.594 -2.248 1.00 2.01 C ATOM 951 CG ARG A 61 1.982 5.354 -3.272 1.00 2.97 C ATOM 952 CD ARG A 61 2.760 5.607 -4.551 1.00 3.85 C ATOM 953 NE ARG A 61 2.022 6.463 -5.480 1.00 4.38 N ATOM 954 CZ ARG A 61 2.591 7.390 -6.250 1.00 5.08 C ATOM 955 NH1 ARG A 61 3.899 7.611 -6.180 1.00 5.37 N ATOM 956 NH2 ARG A 61 1.849 8.113 -7.076 1.00 5.75 N ATOM 0 H ARG A 61 1.125 6.366 -0.238 1.00 1.34 H new ATOM 0 HA ARG A 61 1.265 4.232 -0.805 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.833 4.976 -2.259 1.00 2.01 H new ATOM 0 HB3 ARG A 61 2.862 3.544 -2.535 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.080 4.787 -3.501 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.662 6.305 -2.847 1.00 2.97 H new ATOM 0 HD2 ARG A 61 3.715 6.073 -4.308 1.00 3.85 H new ATOM 0 HD3 ARG A 61 2.983 4.656 -5.034 1.00 3.85 H new ATOM 0 HE ARG A 61 1.011 6.343 -5.542 1.00 4.38 H new ATOM 0 HH11 ARG A 61 4.474 7.070 -5.534 1.00 5.37 H new ATOM 0 HH12 ARG A 61 4.329 8.322 -6.772 1.00 5.37 H new ATOM 0 HH21 ARG A 61 0.842 7.960 -7.123 1.00 5.75 H new ATOM 0 HH22 ARG A 61 2.285 8.822 -7.665 1.00 5.75 H new ATOM 970 N LEU A 62 4.347 3.595 -0.208 1.00 1.17 N ATOM 971 CA LEU A 62 5.156 2.683 0.596 1.00 1.24 C ATOM 972 C LEU A 62 6.558 3.247 0.837 1.00 1.69 C ATOM 973 O LEU A 62 7.480 2.519 1.204 1.00 2.20 O ATOM 974 CB LEU A 62 5.220 1.318 -0.114 1.00 1.13 C ATOM 975 CG LEU A 62 5.324 0.073 0.786 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.756 -0.419 0.886 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.764 0.355 2.173 1.00 1.34 C ATOM 0 H LEU A 62 4.796 3.925 -1.062 1.00 1.17 H new ATOM 0 HA LEU A 62 4.693 2.561 1.575 1.00 1.24 H new ATOM 0 HB2 LEU A 62 4.330 1.215 -0.735 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.078 1.324 -0.786 1.00 1.13 H new ATOM 0 HG LEU A 62 4.727 -0.714 0.325 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.794 -1.299 1.528 1.00 1.43 H new ATOM 0 HD12 LEU A 62 7.122 -0.679 -0.107 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.382 0.367 1.309 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.849 -0.540 2.789 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.326 1.167 2.634 1.00 1.34 H new ATOM 0 HD23 LEU A 62 3.715 0.640 2.091 1.00 1.34 H new