USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=22 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 139:sc= 0.651 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.88 USER MOD Set 2.1: A 26 MET CE :methyl 171:sc= -1.8 (180deg=-2.34) USER MOD Set 2.2: A 44 MET CE :methyl 160:sc= -2.07! (180deg=-3.57!) USER MOD Set 3.1: A 16 SER OG : rot 100:sc= 1.26 USER MOD Set 3.2: A 36 MET CE :methyl -157:sc= -1.83 (180deg=-2.88) USER MOD Single : A 3 MET CE :methyl 145:sc= -2.45 (180deg=-4.55!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0208 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.222 F(o=-1.5!,f=-0.22) USER MOD Single : A 8 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.0741) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0.348 K(o=0.35,f=-5.4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= -0.149 (180deg=-0.576) USER MOD Single : A 28 MET CE :methyl 168:sc= -4.98! (180deg=-6.78!) USER MOD Single : A 30 ASN :FLIP amide:sc= -7.24! C(o=-8.6!,f=-7.2!) USER MOD Single : A 31 LYS NZ :NH3+ 147:sc= 1.17 (180deg=0.119) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 38:sc= 0.222 USER MOD Single : A 37 ASN :FLIP amide:sc= -0.774 F(o=-5!,f=-0.77) USER MOD Single : A 38 MET CE :methyl 153:sc= -6.19! (180deg=-6.9!) USER MOD Single : A 42 LYS NZ :NH3+ 159:sc= 1.14 (180deg=0.935) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -173:sc= -9.37! (180deg=-9.46!) USER MOD Single : A 55 LYS NZ :NH3+ -162:sc= 1.27 (180deg=0.788) USER MOD Single : A 57 ASN : amide:sc= -0.0183 X(o=-0.018,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.325 -3.766 8.270 1.00 1.46 N ATOM 20 CA ASP A 2 7.364 -4.257 9.643 1.00 1.49 C ATOM 21 C ASP A 2 6.116 -3.864 10.425 1.00 1.38 C ATOM 22 O ASP A 2 6.123 -3.864 11.655 1.00 2.02 O ATOM 23 CB ASP A 2 8.617 -3.732 10.344 1.00 1.67 C ATOM 24 CG ASP A 2 9.887 -4.179 9.650 1.00 2.47 C ATOM 25 OD1 ASP A 2 10.357 -3.464 8.746 1.00 2.86 O ATOM 26 OD2 ASP A 2 10.431 -5.240 10.029 1.00 3.19 O ATOM 0 HA ASP A 2 7.394 -5.346 9.608 1.00 1.49 H new ATOM 0 HB2 ASP A 2 8.585 -2.643 10.375 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.627 -4.080 11.377 1.00 1.67 H new ATOM 31 N MET A 3 5.041 -3.543 9.695 1.00 1.15 N ATOM 32 CA MET A 3 3.730 -3.270 10.283 1.00 1.05 C ATOM 33 C MET A 3 3.787 -2.136 11.296 1.00 1.07 C ATOM 34 O MET A 3 2.907 -2.000 12.146 1.00 1.14 O ATOM 35 CB MET A 3 3.215 -4.538 10.945 1.00 1.24 C ATOM 36 CG MET A 3 3.227 -5.750 10.019 1.00 1.36 C ATOM 37 SD MET A 3 1.874 -5.765 8.817 1.00 1.67 S ATOM 38 CE MET A 3 2.415 -4.541 7.625 1.00 2.13 C ATOM 0 H MET A 3 5.059 -3.466 8.678 1.00 1.15 H new ATOM 0 HA MET A 3 3.053 -2.957 9.488 1.00 1.05 H new ATOM 0 HB2 MET A 3 3.824 -4.754 11.823 1.00 1.24 H new ATOM 0 HB3 MET A 3 2.197 -4.368 11.297 1.00 1.24 H new ATOM 0 HG2 MET A 3 4.176 -5.777 9.484 1.00 1.36 H new ATOM 0 HG3 MET A 3 3.175 -6.657 10.622 1.00 1.36 H new ATOM 0 HE1 MET A 3 2.103 -4.844 6.625 1.00 2.13 H new ATOM 0 HE2 MET A 3 1.970 -3.576 7.867 1.00 2.13 H new ATOM 0 HE3 MET A 3 3.501 -4.458 7.657 1.00 2.13 H new ATOM 48 N SER A 4 4.797 -1.299 11.157 1.00 1.15 N ATOM 49 CA SER A 4 5.106 -0.278 12.137 1.00 1.28 C ATOM 50 C SER A 4 4.015 0.790 12.232 1.00 1.07 C ATOM 51 O SER A 4 3.952 1.528 13.212 1.00 1.18 O ATOM 52 CB SER A 4 6.434 0.354 11.760 1.00 1.60 C ATOM 53 OG SER A 4 7.294 -0.614 11.174 1.00 2.47 O ATOM 0 H SER A 4 5.429 -1.309 10.356 1.00 1.15 H new ATOM 0 HA SER A 4 5.165 -0.745 13.120 1.00 1.28 H new ATOM 0 HB2 SER A 4 6.269 1.174 11.061 1.00 1.60 H new ATOM 0 HB3 SER A 4 6.906 0.780 12.645 1.00 1.60 H new ATOM 0 HG SER A 4 8.146 -0.193 10.934 1.00 2.47 H new ATOM 59 N ASN A 5 3.153 0.874 11.223 1.00 0.92 N ATOM 60 CA ASN A 5 2.112 1.897 11.218 1.00 0.84 C ATOM 61 C ASN A 5 0.837 1.420 10.534 1.00 0.63 C ATOM 62 O ASN A 5 -0.025 2.225 10.199 1.00 0.61 O ATOM 63 CB ASN A 5 2.623 3.152 10.516 1.00 1.04 C ATOM 64 CG ASN A 5 2.444 4.397 11.359 1.00 1.37 C ATOM 65 OD1 ASN A 5 2.530 4.241 12.670 1.00 1.95 O flip ATOM 66 ND2 ASN A 5 2.246 5.493 10.834 1.00 1.83 N flip ATOM 0 H ASN A 5 3.153 0.257 10.411 1.00 0.92 H new ATOM 0 HA ASN A 5 1.870 2.117 12.258 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.679 3.027 10.277 1.00 1.04 H new ATOM 0 HB3 ASN A 5 2.095 3.277 9.571 1.00 1.04 H new ATOM 0 HD21 ASN A 5 2.187 5.569 9.819 1.00 1.83 H new ATOM 0 HD22 ASN A 5 2.141 6.325 11.415 1.00 1.83 H new ATOM 73 N VAL A 6 0.699 0.118 10.354 1.00 0.58 N ATOM 74 CA VAL A 6 -0.439 -0.424 9.620 1.00 0.45 C ATOM 75 C VAL A 6 -1.620 -0.669 10.563 1.00 0.46 C ATOM 76 O VAL A 6 -1.432 -1.003 11.733 1.00 0.57 O ATOM 77 CB VAL A 6 -0.056 -1.731 8.890 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.344 -2.794 9.887 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.189 -2.218 8.001 1.00 1.12 C ATOM 0 H VAL A 6 1.354 -0.582 10.702 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.736 0.310 8.871 1.00 0.45 H new ATOM 0 HB VAL A 6 0.799 -1.522 8.247 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.611 -3.708 9.357 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.200 -2.447 10.465 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.490 -2.995 10.559 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.889 -3.139 7.501 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.073 -2.407 8.609 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.418 -1.458 7.254 1.00 1.12 H new ATOM 89 N VAL A 7 -2.833 -0.479 10.055 1.00 0.41 N ATOM 90 CA VAL A 7 -4.031 -0.668 10.859 1.00 0.48 C ATOM 91 C VAL A 7 -4.952 -1.730 10.246 1.00 0.44 C ATOM 92 O VAL A 7 -5.686 -2.421 10.959 1.00 0.58 O ATOM 93 CB VAL A 7 -4.798 0.668 11.033 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.323 1.187 9.702 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.926 0.516 12.039 1.00 1.12 C ATOM 0 H VAL A 7 -3.011 -0.195 9.092 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.713 -1.018 11.841 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.094 1.405 11.418 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.855 2.125 9.862 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.488 1.355 9.022 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -6.002 0.453 9.268 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.450 1.466 12.145 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.623 -0.246 11.691 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.515 0.219 13.004 1.00 1.12 H new ATOM 105 N LYS A 8 -4.895 -1.872 8.926 1.00 0.35 N ATOM 106 CA LYS A 8 -5.738 -2.829 8.217 1.00 0.40 C ATOM 107 C LYS A 8 -5.021 -3.299 6.954 1.00 0.32 C ATOM 108 O LYS A 8 -4.177 -2.585 6.418 1.00 0.39 O ATOM 109 CB LYS A 8 -7.082 -2.176 7.859 1.00 0.57 C ATOM 110 CG LYS A 8 -8.113 -3.138 7.287 1.00 0.84 C ATOM 111 CD LYS A 8 -8.538 -4.186 8.303 1.00 0.84 C ATOM 112 CE LYS A 8 -9.521 -5.184 7.702 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.808 -4.549 7.311 1.00 1.76 N ATOM 0 H LYS A 8 -4.272 -1.335 8.323 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.930 -3.690 8.857 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.495 -1.709 8.753 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.905 -1.380 7.136 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.988 -2.578 6.956 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.700 -3.632 6.408 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -7.659 -4.716 8.669 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -8.996 -3.696 9.162 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -9.070 -5.652 6.827 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.715 -5.978 8.424 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.595 -5.190 7.540 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.926 -3.656 7.831 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -10.804 -4.357 6.289 1.00 1.76 H new ATOM 127 N THR A 9 -5.327 -4.502 6.487 1.00 0.33 N ATOM 128 CA THR A 9 -4.685 -5.030 5.291 1.00 0.29 C ATOM 129 C THR A 9 -5.637 -5.912 4.484 1.00 0.32 C ATOM 130 O THR A 9 -6.326 -6.766 5.039 1.00 0.47 O ATOM 131 CB THR A 9 -3.425 -5.840 5.662 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.470 -4.983 6.308 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.790 -6.477 4.433 1.00 0.36 C ATOM 0 H THR A 9 -6.011 -5.127 6.914 1.00 0.33 H new ATOM 0 HA THR A 9 -4.400 -4.177 4.676 1.00 0.29 H new ATOM 0 HB THR A 9 -3.726 -6.638 6.340 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.672 -5.501 6.543 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.905 -7.040 4.731 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.506 -7.150 3.961 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.504 -5.698 3.726 1.00 0.36 H new ATOM 141 N TYR A 10 -5.679 -5.689 3.175 1.00 0.26 N ATOM 142 CA TYR A 10 -6.473 -6.528 2.288 1.00 0.28 C ATOM 143 C TYR A 10 -5.552 -7.227 1.297 1.00 0.26 C ATOM 144 O TYR A 10 -4.546 -6.657 0.871 1.00 0.31 O ATOM 145 CB TYR A 10 -7.505 -5.713 1.497 1.00 0.32 C ATOM 146 CG TYR A 10 -8.004 -4.456 2.175 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.734 -4.509 3.352 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.746 -3.211 1.619 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.191 -3.355 3.954 1.00 0.42 C ATOM 150 CE2 TYR A 10 -8.202 -2.053 2.211 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.924 -2.129 3.380 1.00 0.34 C ATOM 152 OH TYR A 10 -9.389 -0.978 3.978 1.00 0.35 O ATOM 0 H TYR A 10 -5.174 -4.937 2.707 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.005 -7.250 2.908 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -7.066 -5.437 0.538 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -8.361 -6.353 1.283 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.948 -5.466 3.804 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -7.176 -3.148 0.704 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.756 -3.411 4.872 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.994 -1.093 1.761 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.114 -0.200 3.449 1.00 0.35 H new ATOM 162 N ASP A 11 -5.887 -8.455 0.938 1.00 0.29 N ATOM 163 CA ASP A 11 -5.161 -9.149 -0.115 1.00 0.31 C ATOM 164 C ASP A 11 -5.782 -8.787 -1.448 1.00 0.29 C ATOM 165 O ASP A 11 -7.005 -8.808 -1.597 1.00 0.33 O ATOM 166 CB ASP A 11 -5.207 -10.664 0.077 1.00 0.41 C ATOM 167 CG ASP A 11 -4.255 -11.397 -0.857 1.00 1.11 C ATOM 168 OD1 ASP A 11 -3.046 -11.473 -0.547 1.00 1.75 O ATOM 169 OD2 ASP A 11 -4.708 -11.910 -1.900 1.00 1.55 O ATOM 0 H ASP A 11 -6.650 -8.989 1.355 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.116 -8.842 -0.081 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -4.955 -10.904 1.110 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.224 -11.018 -0.094 1.00 0.41 H new ATOM 174 N LEU A 12 -4.952 -8.428 -2.403 1.00 0.27 N ATOM 175 CA LEU A 12 -5.437 -8.048 -3.714 1.00 0.28 C ATOM 176 C LEU A 12 -5.457 -9.239 -4.651 1.00 0.31 C ATOM 177 O LEU A 12 -4.493 -10.003 -4.724 1.00 0.35 O ATOM 178 CB LEU A 12 -4.575 -6.942 -4.332 1.00 0.30 C ATOM 179 CG LEU A 12 -4.796 -5.521 -3.798 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.279 -5.206 -3.700 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.118 -5.333 -2.454 1.00 0.67 C ATOM 0 H LEU A 12 -3.938 -8.391 -2.297 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.452 -7.673 -3.580 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.527 -7.203 -4.183 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.751 -6.933 -5.408 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.345 -4.824 -4.504 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.411 -4.193 -3.319 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.734 -5.285 -4.688 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.757 -5.914 -3.023 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.290 -4.317 -2.098 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.529 -6.043 -1.737 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.047 -5.503 -2.560 1.00 0.67 H new ATOM 193 N GLN A 13 -6.549 -9.368 -5.392 1.00 0.39 N ATOM 194 CA GLN A 13 -6.657 -10.371 -6.447 1.00 0.48 C ATOM 195 C GLN A 13 -5.682 -10.043 -7.565 1.00 0.51 C ATOM 196 O GLN A 13 -5.423 -10.840 -8.467 1.00 0.61 O ATOM 197 CB GLN A 13 -8.075 -10.401 -6.995 1.00 0.66 C ATOM 198 CG GLN A 13 -9.074 -11.032 -6.037 1.00 0.90 C ATOM 199 CD GLN A 13 -10.450 -11.192 -6.644 1.00 0.94 C ATOM 200 OE1 GLN A 13 -10.852 -10.422 -7.513 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.186 -12.188 -6.177 1.00 1.12 N ATOM 0 H GLN A 13 -7.380 -8.786 -5.282 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.417 -11.350 -6.033 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.392 -9.383 -7.222 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.083 -10.954 -7.934 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -8.704 -12.009 -5.725 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.147 -10.418 -5.140 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.812 -12.804 -5.455 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -12.127 -12.340 -6.539 1.00 1.12 H new ATOM 210 N ASP A 14 -5.168 -8.833 -7.477 1.00 0.54 N ATOM 211 CA ASP A 14 -4.147 -8.323 -8.368 1.00 0.71 C ATOM 212 C ASP A 14 -2.858 -9.124 -8.224 1.00 0.68 C ATOM 213 O ASP A 14 -2.060 -9.216 -9.155 1.00 0.90 O ATOM 214 CB ASP A 14 -3.937 -6.852 -8.018 1.00 0.87 C ATOM 215 CG ASP A 14 -2.677 -6.236 -8.599 1.00 1.26 C ATOM 216 OD1 ASP A 14 -1.594 -6.422 -8.001 1.00 1.58 O ATOM 217 OD2 ASP A 14 -2.774 -5.520 -9.612 1.00 1.84 O ATOM 0 H ASP A 14 -5.456 -8.161 -6.766 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.455 -8.418 -9.409 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.798 -6.283 -8.368 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.908 -6.751 -6.933 1.00 0.87 H new ATOM 222 N GLY A 15 -2.687 -9.736 -7.063 1.00 0.51 N ATOM 223 CA GLY A 15 -1.485 -10.496 -6.800 1.00 0.60 C ATOM 224 C GLY A 15 -0.628 -9.824 -5.755 1.00 0.50 C ATOM 225 O GLY A 15 0.353 -10.388 -5.268 1.00 0.68 O ATOM 0 H GLY A 15 -3.361 -9.720 -6.297 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.752 -11.498 -6.465 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.915 -10.610 -7.722 1.00 0.60 H new ATOM 229 N SER A 16 -1.011 -8.610 -5.405 1.00 0.37 N ATOM 230 CA SER A 16 -0.308 -7.847 -4.399 1.00 0.31 C ATOM 231 C SER A 16 -1.090 -7.844 -3.089 1.00 0.23 C ATOM 232 O SER A 16 -2.136 -8.482 -2.980 1.00 0.26 O ATOM 233 CB SER A 16 -0.120 -6.419 -4.895 1.00 0.41 C ATOM 234 OG SER A 16 0.409 -6.400 -6.212 1.00 0.91 O ATOM 0 H SER A 16 -1.815 -8.130 -5.810 1.00 0.37 H new ATOM 0 HA SER A 16 0.665 -8.304 -4.218 1.00 0.31 H new ATOM 0 HB2 SER A 16 -1.076 -5.896 -4.876 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.550 -5.883 -4.223 1.00 0.41 H new ATOM 0 HG SER A 16 -0.316 -6.249 -6.854 1.00 0.91 H new ATOM 240 N LYS A 17 -0.579 -7.140 -2.095 1.00 0.21 N ATOM 241 CA LYS A 17 -1.300 -6.962 -0.847 1.00 0.22 C ATOM 242 C LYS A 17 -1.161 -5.515 -0.390 1.00 0.28 C ATOM 243 O LYS A 17 -0.108 -4.899 -0.560 1.00 0.52 O ATOM 244 CB LYS A 17 -0.778 -7.924 0.225 1.00 0.28 C ATOM 245 CG LYS A 17 -1.639 -7.945 1.478 1.00 0.66 C ATOM 246 CD LYS A 17 -1.151 -8.965 2.494 1.00 0.84 C ATOM 247 CE LYS A 17 -1.262 -10.385 1.964 1.00 1.06 C ATOM 248 NZ LYS A 17 -0.904 -11.391 2.998 1.00 1.30 N ATOM 0 H LYS A 17 0.332 -6.682 -2.127 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.354 -7.188 -1.006 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.728 -8.930 -0.191 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.239 -7.640 0.495 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.640 -6.954 1.932 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.670 -8.172 1.205 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -0.113 -8.753 2.752 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -1.733 -8.872 3.411 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -2.280 -10.565 1.619 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -0.607 -10.503 1.101 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -0.992 -12.347 2.598 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 0.076 -11.235 3.309 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.545 -11.296 3.811 1.00 1.30 H new ATOM 262 N VAL A 18 -2.224 -4.958 0.156 1.00 0.20 N ATOM 263 CA VAL A 18 -2.202 -3.567 0.565 1.00 0.23 C ATOM 264 C VAL A 18 -2.212 -3.441 2.074 1.00 0.21 C ATOM 265 O VAL A 18 -3.105 -3.947 2.753 1.00 0.25 O ATOM 266 CB VAL A 18 -3.373 -2.762 -0.042 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.723 -3.355 0.324 1.00 0.31 C ATOM 268 CG2 VAL A 18 -3.288 -1.313 0.392 1.00 0.34 C ATOM 0 H VAL A 18 -3.106 -5.441 0.326 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.273 -3.144 0.182 1.00 0.23 H new ATOM 0 HB VAL A 18 -3.285 -2.815 -1.127 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.517 -2.757 -0.124 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.784 -4.377 -0.049 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.838 -3.357 1.408 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -4.118 -0.754 -0.041 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -3.340 -1.255 1.479 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -2.345 -0.886 0.051 1.00 0.34 H new ATOM 278 N HIS A 19 -1.202 -2.776 2.596 1.00 0.22 N ATOM 279 CA HIS A 19 -1.125 -2.532 4.019 1.00 0.22 C ATOM 280 C HIS A 19 -1.565 -1.105 4.272 1.00 0.23 C ATOM 281 O HIS A 19 -0.812 -0.166 4.031 1.00 0.31 O ATOM 282 CB HIS A 19 0.302 -2.745 4.544 1.00 0.29 C ATOM 283 CG HIS A 19 1.026 -3.891 3.902 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.514 -5.167 3.812 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.225 -3.927 3.285 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.367 -5.934 3.157 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.416 -5.208 2.830 1.00 0.39 N ATOM 0 H HIS A 19 -0.425 -2.396 2.056 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.773 -3.234 4.545 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.876 -1.832 4.385 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.260 -2.913 5.620 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.909 -3.099 3.170 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.228 -6.980 2.928 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.235 -5.542 2.322 1.00 0.39 H new ATOM 296 N VAL A 20 -2.798 -0.947 4.712 1.00 0.20 N ATOM 297 CA VAL A 20 -3.360 0.370 4.929 1.00 0.27 C ATOM 298 C VAL A 20 -2.963 0.858 6.303 1.00 0.29 C ATOM 299 O VAL A 20 -3.256 0.214 7.318 1.00 0.35 O ATOM 300 CB VAL A 20 -4.895 0.363 4.799 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.406 1.751 4.464 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.344 -0.645 3.751 1.00 0.73 C ATOM 0 H VAL A 20 -3.431 -1.718 4.927 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.968 1.040 4.164 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.318 0.064 5.758 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.492 1.727 4.376 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -5.121 2.444 5.255 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.972 2.080 3.520 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.431 -0.632 3.676 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.911 -0.383 2.785 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -5.012 -1.642 4.039 1.00 0.73 H new ATOM 312 N PHE A 21 -2.282 1.979 6.336 1.00 0.34 N ATOM 313 CA PHE A 21 -1.709 2.462 7.569 1.00 0.41 C ATOM 314 C PHE A 21 -2.667 3.412 8.280 1.00 0.50 C ATOM 315 O PHE A 21 -3.755 3.707 7.780 1.00 0.57 O ATOM 316 CB PHE A 21 -0.363 3.132 7.296 1.00 0.46 C ATOM 317 CG PHE A 21 0.583 2.267 6.501 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.178 1.161 7.085 1.00 0.46 C ATOM 319 CD2 PHE A 21 0.883 2.557 5.172 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.047 0.362 6.370 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.755 1.760 4.456 1.00 0.49 C ATOM 322 CZ PHE A 21 2.320 0.684 5.010 1.00 0.52 C ATOM 0 H PHE A 21 -2.112 2.573 5.524 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.540 1.613 8.231 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.532 4.064 6.757 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.105 3.393 8.245 1.00 0.46 H new ATOM 0 HD1 PHE A 21 0.959 0.920 8.115 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.429 3.414 4.696 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.513 -0.494 6.835 1.00 0.50 H new ATOM 0 HE2 PHE A 21 1.984 2.011 3.431 1.00 0.49 H new ATOM 0 HZ PHE A 21 2.982 0.060 4.428 1.00 0.52 H new ATOM 332 N LYS A 22 -2.242 3.895 9.437 1.00 0.56 N ATOM 333 CA LYS A 22 -3.095 4.670 10.338 1.00 0.69 C ATOM 334 C LYS A 22 -3.400 6.070 9.798 1.00 0.82 C ATOM 335 O LYS A 22 -4.107 6.849 10.439 1.00 1.03 O ATOM 336 CB LYS A 22 -2.419 4.753 11.705 1.00 0.78 C ATOM 337 CG LYS A 22 -2.126 3.385 12.294 1.00 0.90 C ATOM 338 CD LYS A 22 -1.314 3.465 13.575 1.00 1.14 C ATOM 339 CE LYS A 22 -0.959 2.073 14.071 1.00 1.17 C ATOM 340 NZ LYS A 22 -0.200 2.098 15.348 1.00 1.77 N ATOM 0 H LYS A 22 -1.292 3.762 9.783 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.055 4.160 10.423 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.488 5.312 11.613 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.059 5.310 12.390 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -3.066 2.871 12.495 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -1.585 2.786 11.562 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -0.403 4.038 13.400 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -1.882 3.996 14.339 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.873 1.496 14.207 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -0.369 1.560 13.312 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 0.017 1.124 15.642 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 0.687 2.625 15.215 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -0.771 2.562 16.082 1.00 1.77 H new ATOM 354 N ASP A 23 -2.867 6.383 8.628 1.00 0.84 N ATOM 355 CA ASP A 23 -3.146 7.657 7.965 1.00 1.06 C ATOM 356 C ASP A 23 -4.396 7.568 7.105 1.00 1.15 C ATOM 357 O ASP A 23 -4.891 8.580 6.605 1.00 1.40 O ATOM 358 CB ASP A 23 -1.970 8.069 7.078 1.00 1.14 C ATOM 359 CG ASP A 23 -0.958 8.920 7.807 1.00 1.26 C ATOM 360 OD1 ASP A 23 -0.224 8.372 8.654 1.00 1.41 O ATOM 361 OD2 ASP A 23 -0.895 10.137 7.544 1.00 1.83 O ATOM 0 H ASP A 23 -2.235 5.772 8.111 1.00 0.84 H new ATOM 0 HA ASP A 23 -3.301 8.401 8.746 1.00 1.06 H new ATOM 0 HB2 ASP A 23 -1.478 7.175 6.696 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -2.346 8.619 6.215 1.00 1.14 H new ATOM 366 N GLY A 24 -4.895 6.355 6.918 1.00 1.05 N ATOM 367 CA GLY A 24 -5.987 6.136 5.987 1.00 1.21 C ATOM 368 C GLY A 24 -5.458 5.960 4.579 1.00 1.09 C ATOM 369 O GLY A 24 -6.202 5.683 3.640 1.00 1.27 O ATOM 0 H GLY A 24 -4.564 5.516 7.394 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -6.552 5.252 6.282 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -6.675 6.980 6.020 1.00 1.21 H new ATOM 373 N LYS A 25 -4.153 6.133 4.449 1.00 0.85 N ATOM 374 CA LYS A 25 -3.467 5.965 3.186 1.00 0.76 C ATOM 375 C LYS A 25 -2.666 4.679 3.239 1.00 0.55 C ATOM 376 O LYS A 25 -2.278 4.232 4.319 1.00 0.49 O ATOM 377 CB LYS A 25 -2.589 7.180 2.911 1.00 0.92 C ATOM 378 CG LYS A 25 -3.405 8.455 2.814 1.00 1.38 C ATOM 379 CD LYS A 25 -2.541 9.699 2.819 1.00 1.95 C ATOM 380 CE LYS A 25 -3.397 10.959 2.839 1.00 2.74 C ATOM 381 NZ LYS A 25 -4.342 10.976 3.991 1.00 3.23 N ATOM 0 H LYS A 25 -3.541 6.395 5.222 1.00 0.85 H new ATOM 0 HA LYS A 25 -4.179 5.892 2.364 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -1.850 7.281 3.705 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -2.040 7.029 1.982 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -4.000 8.433 1.901 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -4.105 8.499 3.649 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -1.885 9.687 3.690 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -1.900 9.704 1.937 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -2.751 11.835 2.888 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -3.960 11.029 1.908 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -4.679 11.947 4.150 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -5.153 10.358 3.784 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -3.855 10.635 4.844 1.00 3.23 H new ATOM 395 N MET A 26 -2.421 4.075 2.093 1.00 0.53 N ATOM 396 CA MET A 26 -1.972 2.697 2.075 1.00 0.43 C ATOM 397 C MET A 26 -0.567 2.575 1.514 1.00 0.50 C ATOM 398 O MET A 26 0.001 3.542 1.007 1.00 0.90 O ATOM 399 CB MET A 26 -2.948 1.860 1.244 1.00 0.52 C ATOM 400 CG MET A 26 -4.353 2.439 1.220 1.00 0.54 C ATOM 401 SD MET A 26 -5.598 1.324 0.540 1.00 0.84 S ATOM 402 CE MET A 26 -5.072 1.220 -1.165 1.00 1.06 C ATOM 0 H MET A 26 -2.523 4.508 1.175 1.00 0.53 H new ATOM 0 HA MET A 26 -1.947 2.328 3.100 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.575 1.784 0.223 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.985 0.848 1.647 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.640 2.710 2.236 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.346 3.358 0.635 1.00 0.54 H new ATOM 0 HE1 MET A 26 -5.644 0.445 -1.676 1.00 1.06 H new ATOM 0 HE2 MET A 26 -5.239 2.178 -1.657 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.011 0.973 -1.204 1.00 1.06 H new ATOM 412 N GLY A 27 -0.011 1.387 1.653 1.00 0.39 N ATOM 413 CA GLY A 27 1.244 1.057 1.024 1.00 0.45 C ATOM 414 C GLY A 27 1.174 -0.315 0.412 1.00 0.37 C ATOM 415 O GLY A 27 0.632 -1.247 1.015 1.00 0.42 O ATOM 0 H GLY A 27 -0.417 0.630 2.203 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.479 1.794 0.256 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.048 1.095 1.759 1.00 0.45 H new ATOM 419 N MET A 28 1.720 -0.451 -0.776 1.00 0.45 N ATOM 420 CA MET A 28 1.482 -1.636 -1.569 1.00 0.48 C ATOM 421 C MET A 28 2.731 -2.481 -1.711 1.00 0.46 C ATOM 422 O MET A 28 3.773 -2.020 -2.172 1.00 0.57 O ATOM 423 CB MET A 28 0.940 -1.221 -2.930 1.00 0.62 C ATOM 424 CG MET A 28 -0.049 -0.082 -2.801 1.00 0.73 C ATOM 425 SD MET A 28 -1.741 -0.498 -3.246 1.00 0.76 S ATOM 426 CE MET A 28 -1.826 -2.230 -2.822 1.00 0.41 C ATOM 0 H MET A 28 2.329 0.241 -1.213 1.00 0.45 H new ATOM 0 HA MET A 28 0.746 -2.257 -1.059 1.00 0.48 H new ATOM 0 HB2 MET A 28 1.764 -0.919 -3.576 1.00 0.62 H new ATOM 0 HB3 MET A 28 0.457 -2.073 -3.407 1.00 0.62 H new ATOM 0 HG2 MET A 28 -0.037 0.276 -1.772 1.00 0.73 H new ATOM 0 HG3 MET A 28 0.285 0.743 -3.430 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.865 -2.559 -2.844 1.00 0.41 H new ATOM 0 HE2 MET A 28 -1.246 -2.809 -3.540 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.419 -2.380 -1.822 1.00 0.41 H new ATOM 436 N GLU A 29 2.597 -3.719 -1.284 1.00 0.41 N ATOM 437 CA GLU A 29 3.637 -4.722 -1.394 1.00 0.45 C ATOM 438 C GLU A 29 2.976 -6.043 -1.716 1.00 0.50 C ATOM 439 O GLU A 29 2.074 -6.475 -0.996 1.00 0.80 O ATOM 440 CB GLU A 29 4.415 -4.841 -0.071 1.00 0.52 C ATOM 441 CG GLU A 29 5.074 -6.187 0.161 1.00 0.90 C ATOM 442 CD GLU A 29 5.506 -6.359 1.599 1.00 1.66 C ATOM 443 OE1 GLU A 29 4.647 -6.631 2.460 1.00 2.22 O ATOM 444 OE2 GLU A 29 6.719 -6.238 1.872 1.00 2.06 O ATOM 0 H GLU A 29 1.745 -4.064 -0.842 1.00 0.41 H new ATOM 0 HA GLU A 29 4.341 -4.441 -2.177 1.00 0.45 H new ATOM 0 HB2 GLU A 29 5.183 -4.068 -0.046 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.733 -4.639 0.755 1.00 0.52 H new ATOM 0 HG2 GLU A 29 4.380 -6.983 -0.108 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.940 -6.285 -0.493 1.00 0.90 H new ATOM 451 N ASN A 30 3.373 -6.663 -2.806 1.00 0.49 N ATOM 452 CA ASN A 30 2.906 -8.000 -3.088 1.00 0.57 C ATOM 453 C ASN A 30 3.271 -8.886 -1.916 1.00 0.57 C ATOM 454 O ASN A 30 4.360 -8.767 -1.369 1.00 0.72 O ATOM 455 CB ASN A 30 3.486 -8.524 -4.401 1.00 0.74 C ATOM 456 CG ASN A 30 4.987 -8.332 -4.516 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.744 -9.375 -4.234 1.00 1.56 O flip ATOM 458 ND2 ASN A 30 5.460 -7.261 -4.884 1.00 1.08 N flip ATOM 0 H ASN A 30 4.008 -6.270 -3.501 1.00 0.49 H new ATOM 0 HA ASN A 30 1.823 -7.997 -3.214 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.255 -9.585 -4.494 1.00 0.74 H new ATOM 0 HB3 ASN A 30 2.998 -8.017 -5.233 1.00 0.74 H new ATOM 0 HD21 ASN A 30 4.843 -6.476 -5.093 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.470 -7.156 -4.981 1.00 1.08 H new ATOM 465 N LYS A 31 2.344 -9.750 -1.529 1.00 0.60 N ATOM 466 CA LYS A 31 2.440 -10.517 -0.268 1.00 0.67 C ATOM 467 C LYS A 31 3.720 -11.342 -0.164 1.00 0.81 C ATOM 468 O LYS A 31 4.033 -11.905 0.886 1.00 0.99 O ATOM 469 CB LYS A 31 1.225 -11.432 -0.084 1.00 0.82 C ATOM 470 CG LYS A 31 0.968 -12.395 -1.235 1.00 0.89 C ATOM 471 CD LYS A 31 0.291 -11.703 -2.404 1.00 1.58 C ATOM 472 CE LYS A 31 -0.644 -12.642 -3.153 1.00 2.00 C ATOM 473 NZ LYS A 31 -1.777 -13.102 -2.302 1.00 2.72 N ATOM 0 H LYS A 31 1.502 -9.948 -2.069 1.00 0.60 H new ATOM 0 HA LYS A 31 2.463 -9.774 0.529 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.358 -12.009 0.831 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.340 -10.812 0.057 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.912 -12.828 -1.565 1.00 0.89 H new ATOM 0 HG3 LYS A 31 0.344 -13.219 -0.888 1.00 0.89 H new ATOM 0 HD2 LYS A 31 -0.272 -10.843 -2.041 1.00 1.58 H new ATOM 0 HD3 LYS A 31 1.048 -11.322 -3.089 1.00 1.58 H new ATOM 0 HE2 LYS A 31 -1.036 -12.135 -4.035 1.00 2.00 H new ATOM 0 HE3 LYS A 31 -0.082 -13.507 -3.506 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -2.623 -13.236 -2.892 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -1.526 -14.003 -1.847 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -1.974 -12.389 -1.571 1.00 2.72 H new ATOM 487 N PHE A 32 4.441 -11.406 -1.260 1.00 0.88 N ATOM 488 CA PHE A 32 5.741 -12.046 -1.314 1.00 1.15 C ATOM 489 C PHE A 32 6.788 -11.202 -0.572 1.00 1.25 C ATOM 490 O PHE A 32 7.911 -11.649 -0.349 1.00 1.58 O ATOM 491 CB PHE A 32 6.128 -12.228 -2.780 1.00 1.33 C ATOM 492 CG PHE A 32 5.040 -12.892 -3.572 1.00 1.42 C ATOM 493 CD1 PHE A 32 4.760 -14.236 -3.408 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.271 -12.155 -4.459 1.00 1.55 C ATOM 495 CE1 PHE A 32 3.735 -14.834 -4.116 1.00 1.72 C ATOM 496 CE2 PHE A 32 3.243 -12.744 -5.165 1.00 1.79 C ATOM 497 CZ PHE A 32 2.976 -14.086 -4.994 1.00 1.84 C ATOM 0 H PHE A 32 4.140 -11.011 -2.151 1.00 0.88 H new ATOM 0 HA PHE A 32 5.698 -13.018 -0.824 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.354 -11.256 -3.218 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.038 -12.825 -2.843 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.348 -14.824 -2.720 1.00 1.57 H new ATOM 0 HD2 PHE A 32 4.480 -11.105 -4.599 1.00 1.55 H new ATOM 0 HE1 PHE A 32 3.528 -15.886 -3.983 1.00 1.72 H new ATOM 0 HE2 PHE A 32 2.649 -12.156 -5.849 1.00 1.79 H new ATOM 0 HZ PHE A 32 2.173 -14.552 -5.547 1.00 1.84 H new ATOM 507 N GLY A 33 6.401 -9.980 -0.201 1.00 1.02 N ATOM 508 CA GLY A 33 7.291 -9.080 0.510 1.00 1.13 C ATOM 509 C GLY A 33 8.411 -8.598 -0.376 1.00 1.18 C ATOM 510 O GLY A 33 9.583 -8.637 -0.001 1.00 1.33 O ATOM 0 H GLY A 33 5.474 -9.597 -0.385 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.726 -8.225 0.881 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.707 -9.589 1.380 1.00 1.13 H new ATOM 514 N LYS A 34 8.038 -8.155 -1.558 1.00 1.09 N ATOM 515 CA LYS A 34 8.994 -7.662 -2.528 1.00 1.16 C ATOM 516 C LYS A 34 8.754 -6.179 -2.767 1.00 1.09 C ATOM 517 O LYS A 34 7.634 -5.694 -2.608 1.00 1.06 O ATOM 518 CB LYS A 34 8.852 -8.452 -3.832 1.00 1.21 C ATOM 519 CG LYS A 34 9.938 -8.196 -4.865 1.00 1.70 C ATOM 520 CD LYS A 34 11.333 -8.415 -4.295 1.00 1.87 C ATOM 521 CE LYS A 34 11.541 -9.851 -3.843 1.00 1.99 C ATOM 522 NZ LYS A 34 12.896 -10.055 -3.263 1.00 2.39 N ATOM 0 H LYS A 34 7.068 -8.126 -1.873 1.00 1.09 H new ATOM 0 HA LYS A 34 10.008 -7.794 -2.150 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.842 -9.516 -3.594 1.00 1.21 H new ATOM 0 HB3 LYS A 34 7.886 -8.216 -4.278 1.00 1.21 H new ATOM 0 HG2 LYS A 34 9.788 -8.856 -5.719 1.00 1.70 H new ATOM 0 HG3 LYS A 34 9.854 -7.174 -5.233 1.00 1.70 H new ATOM 0 HD2 LYS A 34 12.078 -8.160 -5.049 1.00 1.87 H new ATOM 0 HD3 LYS A 34 11.490 -7.742 -3.452 1.00 1.87 H new ATOM 0 HE2 LYS A 34 10.785 -10.112 -3.102 1.00 1.99 H new ATOM 0 HE3 LYS A 34 11.403 -10.523 -4.690 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 13.001 -11.046 -2.966 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 13.617 -9.830 -3.978 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 13.018 -9.432 -2.439 1.00 2.39 H new ATOM 536 N SER A 35 9.804 -5.469 -3.138 1.00 1.24 N ATOM 537 CA SER A 35 9.706 -4.047 -3.422 1.00 1.24 C ATOM 538 C SER A 35 8.842 -3.835 -4.655 1.00 1.03 C ATOM 539 O SER A 35 9.251 -4.168 -5.769 1.00 1.11 O ATOM 540 CB SER A 35 11.103 -3.466 -3.627 1.00 1.52 C ATOM 541 OG SER A 35 11.861 -4.274 -4.517 1.00 2.05 O ATOM 0 H SER A 35 10.741 -5.856 -3.250 1.00 1.24 H new ATOM 0 HA SER A 35 9.241 -3.533 -2.581 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.026 -2.454 -4.024 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.616 -3.394 -2.668 1.00 1.52 H new ATOM 0 HG SER A 35 11.277 -4.617 -5.226 1.00 2.05 H new ATOM 547 N MET A 36 7.642 -3.310 -4.455 1.00 0.86 N ATOM 548 CA MET A 36 6.678 -3.233 -5.529 1.00 0.70 C ATOM 549 C MET A 36 6.131 -1.832 -5.707 1.00 0.69 C ATOM 550 O MET A 36 5.835 -1.125 -4.740 1.00 0.94 O ATOM 551 CB MET A 36 5.549 -4.234 -5.274 1.00 0.58 C ATOM 552 CG MET A 36 4.585 -4.382 -6.434 1.00 0.87 C ATOM 553 SD MET A 36 3.133 -3.321 -6.301 1.00 0.90 S ATOM 554 CE MET A 36 2.333 -4.050 -4.879 1.00 0.45 C ATOM 0 H MET A 36 7.319 -2.935 -3.563 1.00 0.86 H new ATOM 0 HA MET A 36 7.185 -3.489 -6.459 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.984 -5.208 -5.050 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.993 -3.922 -4.390 1.00 0.58 H new ATOM 0 HG2 MET A 36 5.108 -4.154 -7.363 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.262 -5.421 -6.497 1.00 0.87 H new ATOM 0 HE1 MET A 36 1.270 -3.811 -4.897 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.462 -5.132 -4.904 1.00 0.45 H new ATOM 0 HE3 MET A 36 2.779 -3.653 -3.967 1.00 0.45 H new ATOM 564 N ASN A 37 6.039 -1.437 -6.963 1.00 0.61 N ATOM 565 CA ASN A 37 5.537 -0.130 -7.338 1.00 0.63 C ATOM 566 C ASN A 37 4.243 -0.317 -8.111 1.00 0.51 C ATOM 567 O ASN A 37 4.078 -1.316 -8.814 1.00 0.64 O ATOM 568 CB ASN A 37 6.560 0.639 -8.197 1.00 0.87 C ATOM 569 CG ASN A 37 7.930 0.798 -7.536 1.00 1.13 C ATOM 570 OD1 ASN A 37 8.411 -0.254 -6.887 1.00 1.92 O flip ATOM 571 ND2 ASN A 37 8.566 1.848 -7.655 1.00 1.15 N flip ATOM 0 H ASN A 37 6.312 -2.018 -7.756 1.00 0.61 H new ATOM 0 HA ASN A 37 5.361 0.457 -6.437 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.684 0.120 -9.148 1.00 0.87 H new ATOM 0 HB3 ASN A 37 6.160 1.627 -8.423 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.161 2.635 -8.162 1.00 1.15 H new ATOM 0 HD22 ASN A 37 9.497 1.929 -7.246 1.00 1.15 H new ATOM 578 N MET A 38 3.325 0.624 -7.989 1.00 0.50 N ATOM 579 CA MET A 38 2.008 0.461 -8.574 1.00 0.52 C ATOM 580 C MET A 38 1.536 1.752 -9.232 1.00 0.58 C ATOM 581 O MET A 38 1.625 2.829 -8.643 1.00 0.63 O ATOM 582 CB MET A 38 1.018 0.026 -7.498 1.00 0.54 C ATOM 583 CG MET A 38 0.106 -1.096 -7.945 1.00 0.74 C ATOM 584 SD MET A 38 -0.794 -1.811 -6.570 1.00 0.73 S ATOM 585 CE MET A 38 -1.847 -2.983 -7.413 1.00 0.76 C ATOM 0 H MET A 38 3.466 1.504 -7.493 1.00 0.50 H new ATOM 0 HA MET A 38 2.066 -0.307 -9.345 1.00 0.52 H new ATOM 0 HB2 MET A 38 1.570 -0.293 -6.614 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.412 0.883 -7.203 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.600 -0.718 -8.684 1.00 0.74 H new ATOM 0 HG3 MET A 38 0.696 -1.870 -8.435 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.094 -3.802 -6.737 1.00 0.76 H new ATOM 0 HE2 MET A 38 -2.764 -2.486 -7.730 1.00 0.76 H new ATOM 0 HE3 MET A 38 -1.327 -3.377 -8.286 1.00 0.76 H new ATOM 595 N PRO A 39 1.036 1.656 -10.471 1.00 0.67 N ATOM 596 CA PRO A 39 0.554 2.816 -11.228 1.00 0.79 C ATOM 597 C PRO A 39 -0.530 3.592 -10.485 1.00 0.70 C ATOM 598 O PRO A 39 -1.550 3.027 -10.079 1.00 0.79 O ATOM 599 CB PRO A 39 -0.016 2.208 -12.518 1.00 0.99 C ATOM 600 CG PRO A 39 -0.157 0.748 -12.241 1.00 1.06 C ATOM 601 CD PRO A 39 0.907 0.412 -11.242 1.00 0.75 C ATOM 0 HA PRO A 39 1.353 3.536 -11.401 1.00 0.79 H new ATOM 0 HB2 PRO A 39 -0.978 2.654 -12.771 1.00 0.99 H new ATOM 0 HB3 PRO A 39 0.650 2.385 -13.363 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -1.148 0.520 -11.848 1.00 1.06 H new ATOM 0 HG3 PRO A 39 -0.034 0.164 -13.153 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.617 -0.427 -10.610 1.00 0.75 H new ATOM 0 HD3 PRO A 39 1.844 0.138 -11.726 1.00 0.75 H new ATOM 609 N GLU A 40 -0.291 4.884 -10.294 1.00 0.75 N ATOM 610 CA GLU A 40 -1.259 5.760 -9.652 1.00 0.81 C ATOM 611 C GLU A 40 -2.513 5.865 -10.512 1.00 0.68 C ATOM 612 O GLU A 40 -2.469 6.369 -11.636 1.00 0.79 O ATOM 613 CB GLU A 40 -0.654 7.151 -9.442 1.00 1.09 C ATOM 614 CG GLU A 40 -1.544 8.098 -8.655 1.00 1.50 C ATOM 615 CD GLU A 40 -1.027 9.524 -8.661 1.00 2.02 C ATOM 616 OE1 GLU A 40 0.052 9.772 -8.077 1.00 2.41 O ATOM 617 OE2 GLU A 40 -1.696 10.404 -9.235 1.00 2.58 O ATOM 0 H GLU A 40 0.571 5.349 -10.577 1.00 0.75 H new ATOM 0 HA GLU A 40 -1.525 5.341 -8.682 1.00 0.81 H new ATOM 0 HB2 GLU A 40 0.298 7.047 -8.922 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -0.440 7.594 -10.415 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -2.550 8.078 -9.074 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -1.621 7.748 -7.626 1.00 1.50 H new ATOM 624 N GLY A 41 -3.619 5.374 -9.983 1.00 0.68 N ATOM 625 CA GLY A 41 -4.870 5.412 -10.704 1.00 0.66 C ATOM 626 C GLY A 41 -5.214 4.080 -11.331 1.00 0.58 C ATOM 627 O GLY A 41 -5.869 4.030 -12.371 1.00 0.76 O ATOM 0 H GLY A 41 -3.673 4.946 -9.059 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -5.669 5.708 -10.024 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -4.815 6.173 -11.482 1.00 0.66 H new ATOM 631 N LYS A 42 -4.755 2.995 -10.720 1.00 0.50 N ATOM 632 CA LYS A 42 -5.108 1.670 -11.198 1.00 0.47 C ATOM 633 C LYS A 42 -6.097 1.030 -10.236 1.00 0.40 C ATOM 634 O LYS A 42 -6.229 1.468 -9.090 1.00 0.43 O ATOM 635 CB LYS A 42 -3.862 0.789 -11.372 1.00 0.58 C ATOM 636 CG LYS A 42 -3.278 0.241 -10.076 1.00 0.78 C ATOM 637 CD LYS A 42 -3.501 -1.260 -9.968 1.00 1.21 C ATOM 638 CE LYS A 42 -2.770 -2.019 -11.069 1.00 1.43 C ATOM 639 NZ LYS A 42 -3.198 -3.443 -11.141 1.00 2.29 N ATOM 0 H LYS A 42 -4.145 3.008 -9.903 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.575 1.765 -12.178 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -4.115 -0.048 -12.022 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.093 1.369 -11.883 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.211 0.457 -10.034 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -3.739 0.743 -9.225 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -3.157 -1.610 -8.995 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -4.568 -1.474 -10.025 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -2.956 -1.535 -12.028 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -1.696 -1.972 -10.891 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -2.971 -3.827 -12.081 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -2.699 -3.993 -10.413 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -4.223 -3.506 -10.980 1.00 2.29 H new ATOM 653 N VAL A 43 -6.784 0.004 -10.703 1.00 0.42 N ATOM 654 CA VAL A 43 -7.810 -0.653 -9.916 1.00 0.41 C ATOM 655 C VAL A 43 -7.227 -1.795 -9.098 1.00 0.39 C ATOM 656 O VAL A 43 -6.577 -2.696 -9.633 1.00 0.54 O ATOM 657 CB VAL A 43 -8.944 -1.194 -10.812 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.017 -1.877 -9.978 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.546 -0.071 -11.643 1.00 0.51 C ATOM 0 H VAL A 43 -6.648 -0.395 -11.632 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.221 0.096 -9.240 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.519 -1.936 -11.488 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.805 -2.249 -10.633 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.577 -2.710 -9.430 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.440 -1.162 -9.273 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.344 -0.469 -12.269 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.952 0.694 -10.981 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.774 0.368 -12.275 1.00 0.51 H new ATOM 669 N MET A 44 -7.436 -1.731 -7.795 1.00 0.31 N ATOM 670 CA MET A 44 -7.053 -2.810 -6.905 1.00 0.31 C ATOM 671 C MET A 44 -8.286 -3.449 -6.295 1.00 0.29 C ATOM 672 O MET A 44 -8.916 -2.866 -5.419 1.00 0.40 O ATOM 673 CB MET A 44 -6.141 -2.300 -5.789 1.00 0.39 C ATOM 674 CG MET A 44 -4.719 -2.014 -6.234 1.00 0.49 C ATOM 675 SD MET A 44 -4.232 -0.291 -6.029 1.00 0.59 S ATOM 676 CE MET A 44 -5.186 0.168 -4.582 1.00 0.69 C ATOM 0 H MET A 44 -7.872 -0.936 -7.328 1.00 0.31 H new ATOM 0 HA MET A 44 -6.510 -3.552 -7.491 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.570 -1.389 -5.372 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.118 -3.038 -4.987 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.036 -2.646 -5.667 1.00 0.49 H new ATOM 0 HG3 MET A 44 -4.613 -2.291 -7.283 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.747 1.054 -4.123 1.00 0.69 H new ATOM 0 HE2 MET A 44 -6.213 0.384 -4.877 1.00 0.69 H new ATOM 0 HE3 MET A 44 -5.179 -0.654 -3.866 1.00 0.69 H new ATOM 686 N GLU A 45 -8.644 -4.631 -6.773 1.00 0.32 N ATOM 687 CA GLU A 45 -9.784 -5.348 -6.227 1.00 0.29 C ATOM 688 C GLU A 45 -9.324 -6.299 -5.127 1.00 0.27 C ATOM 689 O GLU A 45 -8.492 -7.182 -5.360 1.00 0.35 O ATOM 690 CB GLU A 45 -10.517 -6.114 -7.328 1.00 0.39 C ATOM 691 CG GLU A 45 -11.917 -6.549 -6.927 1.00 0.39 C ATOM 692 CD GLU A 45 -12.666 -7.253 -8.040 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.421 -6.935 -9.222 1.00 0.75 O ATOM 694 OE2 GLU A 45 -13.513 -8.117 -7.736 1.00 0.73 O ATOM 0 H GLU A 45 -8.164 -5.111 -7.534 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.478 -4.625 -5.798 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.580 -5.487 -8.217 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.934 -6.994 -7.599 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.851 -7.214 -6.066 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.486 -5.674 -6.612 1.00 0.39 H new ATOM 701 N THR A 46 -9.846 -6.094 -3.927 1.00 0.22 N ATOM 702 CA THR A 46 -9.462 -6.897 -2.776 1.00 0.26 C ATOM 703 C THR A 46 -10.107 -8.280 -2.838 1.00 0.31 C ATOM 704 O THR A 46 -10.874 -8.576 -3.757 1.00 0.31 O ATOM 705 CB THR A 46 -9.861 -6.210 -1.455 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.285 -6.232 -1.294 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.370 -4.772 -1.425 1.00 0.33 C ATOM 0 H THR A 46 -10.540 -5.375 -3.725 1.00 0.22 H new ATOM 0 HA THR A 46 -8.378 -7.003 -2.805 1.00 0.26 H new ATOM 0 HB THR A 46 -9.396 -6.758 -0.636 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.506 -6.441 -0.362 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.663 -4.307 -0.484 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.284 -4.756 -1.515 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.811 -4.220 -2.255 1.00 0.33 H new ATOM 715 N ARG A 47 -9.805 -9.124 -1.852 1.00 0.46 N ATOM 716 CA ARG A 47 -10.426 -10.442 -1.755 1.00 0.55 C ATOM 717 C ARG A 47 -11.940 -10.316 -1.592 1.00 0.48 C ATOM 718 O ARG A 47 -12.687 -11.234 -1.922 1.00 0.53 O ATOM 719 CB ARG A 47 -9.843 -11.240 -0.580 1.00 0.82 C ATOM 720 CG ARG A 47 -8.398 -11.671 -0.767 1.00 1.00 C ATOM 721 CD ARG A 47 -8.186 -12.387 -2.090 1.00 0.98 C ATOM 722 NE ARG A 47 -9.177 -13.438 -2.326 1.00 1.56 N ATOM 723 CZ ARG A 47 -9.319 -14.081 -3.485 1.00 2.17 C ATOM 724 NH1 ARG A 47 -8.441 -13.897 -4.465 1.00 2.46 N ATOM 725 NH2 ARG A 47 -10.318 -14.936 -3.654 1.00 3.05 N ATOM 0 H ARG A 47 -9.135 -8.918 -1.111 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.212 -10.977 -2.681 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.915 -10.636 0.324 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.456 -12.127 -0.420 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -7.749 -10.796 -0.720 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -8.107 -12.328 0.052 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.230 -11.662 -2.903 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.187 -12.824 -2.107 1.00 0.98 H new ATOM 0 HE ARG A 47 -9.796 -13.694 -1.557 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -7.654 -13.262 -4.332 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -8.554 -14.391 -5.350 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -10.980 -15.103 -2.896 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -10.425 -15.427 -4.542 1.00 3.05 H new ATOM 739 N ASP A 48 -12.382 -9.162 -1.103 1.00 0.45 N ATOM 740 CA ASP A 48 -13.802 -8.910 -0.884 1.00 0.50 C ATOM 741 C ASP A 48 -14.463 -8.470 -2.181 1.00 0.41 C ATOM 742 O ASP A 48 -15.678 -8.275 -2.238 1.00 0.54 O ATOM 743 CB ASP A 48 -14.004 -7.809 0.163 1.00 0.63 C ATOM 744 CG ASP A 48 -13.003 -7.870 1.292 1.00 1.33 C ATOM 745 OD1 ASP A 48 -13.269 -8.593 2.278 1.00 1.66 O ATOM 746 OD2 ASP A 48 -11.950 -7.203 1.203 1.00 2.02 O ATOM 0 H ASP A 48 -11.774 -8.383 -0.850 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.254 -9.836 -0.529 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.934 -6.836 -0.324 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -15.011 -7.888 0.574 1.00 0.63 H new ATOM 751 N GLY A 49 -13.656 -8.303 -3.221 1.00 0.30 N ATOM 752 CA GLY A 49 -14.157 -7.766 -4.467 1.00 0.34 C ATOM 753 C GLY A 49 -14.272 -6.259 -4.405 1.00 0.33 C ATOM 754 O GLY A 49 -15.032 -5.648 -5.160 1.00 0.46 O ATOM 0 H GLY A 49 -12.662 -8.531 -3.222 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.491 -8.050 -5.282 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.133 -8.199 -4.687 1.00 0.34 H new ATOM 758 N THR A 50 -13.506 -5.664 -3.502 1.00 0.27 N ATOM 759 CA THR A 50 -13.539 -4.228 -3.284 1.00 0.30 C ATOM 760 C THR A 50 -12.547 -3.530 -4.193 1.00 0.27 C ATOM 761 O THR A 50 -11.346 -3.770 -4.104 1.00 0.27 O ATOM 762 CB THR A 50 -13.206 -3.895 -1.819 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.036 -4.672 -0.945 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.409 -2.416 -1.533 1.00 0.41 C ATOM 0 H THR A 50 -12.847 -6.162 -2.903 1.00 0.27 H new ATOM 0 HA THR A 50 -14.546 -3.877 -3.512 1.00 0.30 H new ATOM 0 HB THR A 50 -12.158 -4.137 -1.645 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.820 -4.459 -0.013 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.166 -2.210 -0.490 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.758 -1.828 -2.180 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.448 -2.148 -1.723 1.00 0.41 H new ATOM 772 N LYS A 51 -13.051 -2.675 -5.064 1.00 0.30 N ATOM 773 CA LYS A 51 -12.214 -1.956 -5.992 1.00 0.32 C ATOM 774 C LYS A 51 -11.716 -0.663 -5.372 1.00 0.32 C ATOM 775 O LYS A 51 -12.496 0.236 -5.055 1.00 0.41 O ATOM 776 CB LYS A 51 -12.976 -1.660 -7.272 1.00 0.41 C ATOM 777 CG LYS A 51 -13.235 -2.886 -8.129 1.00 0.58 C ATOM 778 CD LYS A 51 -13.687 -2.492 -9.524 1.00 0.63 C ATOM 779 CE LYS A 51 -14.067 -3.707 -10.357 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.439 -3.329 -11.746 1.00 1.29 N ATOM 0 H LYS A 51 -14.046 -2.464 -5.144 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.354 -2.581 -6.231 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -13.930 -1.198 -7.017 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.415 -0.931 -7.857 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.328 -3.487 -8.193 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.997 -3.508 -7.659 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.541 -1.818 -9.453 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.889 -1.943 -10.024 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.231 -4.406 -10.382 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.902 -4.225 -9.885 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.692 -4.183 -12.282 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.252 -2.681 -11.723 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -13.634 -2.858 -12.205 1.00 1.29 H new ATOM 794 N ILE A 52 -10.417 -0.584 -5.182 1.00 0.28 N ATOM 795 CA ILE A 52 -9.798 0.586 -4.596 1.00 0.30 C ATOM 796 C ILE A 52 -8.909 1.286 -5.620 1.00 0.28 C ATOM 797 O ILE A 52 -8.015 0.671 -6.204 1.00 0.34 O ATOM 798 CB ILE A 52 -8.974 0.193 -3.352 1.00 0.34 C ATOM 799 CG1 ILE A 52 -9.875 -0.536 -2.347 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.340 1.419 -2.711 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.141 -1.079 -1.144 1.00 0.44 C ATOM 0 H ILE A 52 -9.762 -1.326 -5.428 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.584 1.276 -4.288 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.170 -0.475 -3.660 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -10.651 0.149 -2.007 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.377 -1.359 -2.855 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -7.765 1.116 -1.836 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.680 1.905 -3.429 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.121 2.116 -2.408 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -9.848 -1.580 -0.482 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.383 -1.791 -1.471 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -8.662 -0.259 -0.609 1.00 0.44 H new ATOM 813 N ILE A 53 -9.182 2.565 -5.854 1.00 0.38 N ATOM 814 CA ILE A 53 -8.404 3.356 -6.796 1.00 0.40 C ATOM 815 C ILE A 53 -7.155 3.903 -6.118 1.00 0.43 C ATOM 816 O ILE A 53 -7.231 4.583 -5.090 1.00 0.56 O ATOM 817 CB ILE A 53 -9.227 4.527 -7.405 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.247 4.011 -8.434 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.306 5.558 -8.051 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.406 3.238 -7.837 1.00 0.85 C ATOM 0 H ILE A 53 -9.940 3.076 -5.401 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.120 2.693 -7.613 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.772 5.006 -6.592 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.642 4.860 -8.992 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.730 3.371 -9.150 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.903 6.368 -8.470 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.626 5.960 -7.300 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.729 5.084 -8.845 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.075 2.912 -8.634 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.026 2.367 -7.304 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.952 3.878 -7.144 1.00 0.85 H new ATOM 832 N MET A 54 -6.006 3.601 -6.696 1.00 0.45 N ATOM 833 CA MET A 54 -4.732 4.003 -6.121 1.00 0.56 C ATOM 834 C MET A 54 -4.323 5.392 -6.591 1.00 0.57 C ATOM 835 O MET A 54 -3.372 5.534 -7.352 1.00 0.87 O ATOM 836 CB MET A 54 -3.644 3.001 -6.506 1.00 0.68 C ATOM 837 CG MET A 54 -2.357 3.197 -5.733 1.00 0.74 C ATOM 838 SD MET A 54 -1.145 1.904 -6.032 1.00 0.72 S ATOM 839 CE MET A 54 0.097 2.399 -4.835 1.00 0.88 C ATOM 0 H MET A 54 -5.928 3.076 -7.567 1.00 0.45 H new ATOM 0 HA MET A 54 -4.850 4.025 -5.038 1.00 0.56 H new ATOM 0 HB2 MET A 54 -4.013 1.990 -6.336 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.438 3.090 -7.573 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.924 4.161 -6.001 1.00 0.74 H new ATOM 0 HG3 MET A 54 -2.583 3.234 -4.667 1.00 0.74 H new ATOM 0 HE1 MET A 54 0.988 1.783 -4.959 1.00 0.88 H new ATOM 0 HE2 MET A 54 0.355 3.446 -4.991 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.297 2.268 -3.827 1.00 0.88 H new ATOM 849 N LYS A 55 -5.043 6.417 -6.167 1.00 0.71 N ATOM 850 CA LYS A 55 -4.673 7.774 -6.538 1.00 0.78 C ATOM 851 C LYS A 55 -4.822 8.722 -5.353 1.00 1.43 C ATOM 852 O LYS A 55 -3.908 8.853 -4.543 1.00 2.27 O ATOM 853 CB LYS A 55 -5.503 8.258 -7.729 1.00 1.18 C ATOM 854 CG LYS A 55 -4.785 9.294 -8.576 1.00 1.66 C ATOM 855 CD LYS A 55 -5.621 9.732 -9.764 1.00 2.11 C ATOM 856 CE LYS A 55 -4.782 10.482 -10.789 1.00 2.40 C ATOM 857 NZ LYS A 55 -4.000 11.586 -10.172 1.00 2.84 N ATOM 0 H LYS A 55 -5.871 6.340 -5.577 1.00 0.71 H new ATOM 0 HA LYS A 55 -3.624 7.768 -6.836 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.763 7.404 -8.354 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.438 8.682 -7.364 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -4.545 10.162 -7.962 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -3.840 8.882 -8.929 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -6.075 8.859 -10.232 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -6.436 10.370 -9.422 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -4.101 9.786 -11.279 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -5.433 10.888 -11.563 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -3.692 12.249 -10.912 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -4.594 12.089 -9.482 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -3.166 11.194 -9.690 1.00 2.84 H new ATOM 871 N GLY A 56 -5.978 9.358 -5.235 1.00 1.46 N ATOM 872 CA GLY A 56 -6.207 10.276 -4.137 1.00 2.18 C ATOM 873 C GLY A 56 -6.425 9.554 -2.828 1.00 2.19 C ATOM 874 O GLY A 56 -6.166 10.096 -1.755 1.00 2.50 O ATOM 0 H GLY A 56 -6.762 9.255 -5.879 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -5.353 10.947 -4.042 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -7.076 10.895 -4.358 1.00 2.18 H new ATOM 878 N ASN A 57 -6.896 8.320 -2.923 1.00 2.02 N ATOM 879 CA ASN A 57 -7.146 7.497 -1.745 1.00 2.15 C ATOM 880 C ASN A 57 -5.831 7.025 -1.134 1.00 1.68 C ATOM 881 O ASN A 57 -5.760 6.715 0.055 1.00 1.87 O ATOM 882 CB ASN A 57 -8.028 6.295 -2.119 1.00 2.49 C ATOM 883 CG ASN A 57 -8.199 5.306 -0.980 1.00 2.39 C ATOM 884 OD1 ASN A 57 -9.063 5.473 -0.118 1.00 2.99 O ATOM 885 ND2 ASN A 57 -7.391 4.257 -0.979 1.00 2.01 N ATOM 0 H ASN A 57 -7.114 7.863 -3.808 1.00 2.02 H new ATOM 0 HA ASN A 57 -7.671 8.099 -1.003 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -9.009 6.654 -2.431 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -7.589 5.782 -2.975 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.472 3.552 -0.247 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.688 4.154 -1.711 1.00 2.01 H new ATOM 892 N GLU A 58 -4.782 6.997 -1.943 1.00 1.20 N ATOM 893 CA GLU A 58 -3.500 6.506 -1.487 1.00 0.96 C ATOM 894 C GLU A 58 -2.395 7.472 -1.871 1.00 1.36 C ATOM 895 O GLU A 58 -1.723 7.311 -2.888 1.00 2.18 O ATOM 896 CB GLU A 58 -3.211 5.120 -2.055 1.00 0.98 C ATOM 897 CG GLU A 58 -2.056 4.433 -1.355 1.00 1.73 C ATOM 898 CD GLU A 58 -1.653 3.136 -2.010 1.00 2.85 C ATOM 899 OE1 GLU A 58 -2.527 2.492 -2.626 1.00 3.54 O ATOM 900 OE2 GLU A 58 -0.469 2.756 -1.905 1.00 3.43 O ATOM 0 H GLU A 58 -4.798 7.308 -2.914 1.00 1.20 H new ATOM 0 HA GLU A 58 -3.536 6.428 -0.400 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -4.104 4.502 -1.967 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -2.987 5.206 -3.118 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -1.198 5.106 -1.337 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -2.331 4.239 -0.318 1.00 1.73 H new ATOM 907 N ILE A 59 -2.239 8.496 -1.059 1.00 1.30 N ATOM 908 CA ILE A 59 -1.220 9.508 -1.283 1.00 1.88 C ATOM 909 C ILE A 59 0.130 9.065 -0.706 1.00 2.09 C ATOM 910 O ILE A 59 1.187 9.470 -1.191 1.00 2.60 O ATOM 911 CB ILE A 59 -1.651 10.852 -0.651 1.00 2.49 C ATOM 912 CG1 ILE A 59 -2.942 11.362 -1.302 1.00 2.94 C ATOM 913 CG2 ILE A 59 -0.547 11.894 -0.767 1.00 3.01 C ATOM 914 CD1 ILE A 59 -2.815 11.645 -2.786 1.00 3.35 C ATOM 0 H ILE A 59 -2.810 8.653 -0.228 1.00 1.30 H new ATOM 0 HA ILE A 59 -1.106 9.641 -2.359 1.00 1.88 H new ATOM 0 HB ILE A 59 -1.839 10.680 0.409 1.00 2.49 H new ATOM 0 HG12 ILE A 59 -3.730 10.624 -1.150 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -3.257 12.274 -0.794 1.00 2.94 H new ATOM 0 HG21 ILE A 59 -0.879 12.828 -0.314 1.00 3.01 H new ATOM 0 HG22 ILE A 59 0.345 11.538 -0.252 1.00 3.01 H new ATOM 0 HG23 ILE A 59 -0.315 12.063 -1.819 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -3.770 12.002 -3.171 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -2.052 12.406 -2.947 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -2.532 10.731 -3.308 1.00 3.35 H new ATOM 926 N PHE A 60 0.090 8.207 0.310 1.00 2.28 N ATOM 927 CA PHE A 60 1.307 7.797 1.005 1.00 2.66 C ATOM 928 C PHE A 60 2.155 6.864 0.138 1.00 1.77 C ATOM 929 O PHE A 60 3.269 7.224 -0.251 1.00 2.14 O ATOM 930 CB PHE A 60 0.951 7.119 2.336 1.00 3.63 C ATOM 931 CG PHE A 60 2.143 6.750 3.176 1.00 3.96 C ATOM 932 CD1 PHE A 60 2.932 7.734 3.749 1.00 4.13 C ATOM 933 CD2 PHE A 60 2.469 5.423 3.397 1.00 4.39 C ATOM 934 CE1 PHE A 60 4.024 7.400 4.528 1.00 4.56 C ATOM 935 CE2 PHE A 60 3.560 5.082 4.174 1.00 4.85 C ATOM 936 CZ PHE A 60 4.340 6.073 4.738 1.00 4.87 C ATOM 0 H PHE A 60 -0.766 7.784 0.669 1.00 2.28 H new ATOM 0 HA PHE A 60 1.899 8.689 1.209 1.00 2.66 H new ATOM 0 HB2 PHE A 60 0.308 7.786 2.910 1.00 3.63 H new ATOM 0 HB3 PHE A 60 0.373 6.218 2.129 1.00 3.63 H new ATOM 0 HD1 PHE A 60 2.691 8.774 3.585 1.00 4.13 H new ATOM 0 HD2 PHE A 60 1.863 4.645 2.957 1.00 4.39 H new ATOM 0 HE1 PHE A 60 4.629 8.177 4.972 1.00 4.56 H new ATOM 0 HE2 PHE A 60 3.802 4.043 4.340 1.00 4.85 H new ATOM 0 HZ PHE A 60 5.196 5.810 5.342 1.00 4.87 H new ATOM 946 N ARG A 61 1.605 5.686 -0.178 1.00 1.34 N ATOM 947 CA ARG A 61 2.291 4.677 -0.996 1.00 1.41 C ATOM 948 C ARG A 61 3.539 4.136 -0.291 1.00 1.27 C ATOM 949 O ARG A 61 3.914 4.607 0.779 1.00 1.80 O ATOM 950 CB ARG A 61 2.630 5.238 -2.377 1.00 2.01 C ATOM 951 CG ARG A 61 1.394 5.493 -3.223 1.00 2.97 C ATOM 952 CD ARG A 61 1.745 6.111 -4.562 1.00 3.85 C ATOM 953 NE ARG A 61 2.208 7.491 -4.428 1.00 4.38 N ATOM 954 CZ ARG A 61 1.908 8.453 -5.295 1.00 5.08 C ATOM 955 NH1 ARG A 61 1.165 8.171 -6.355 1.00 5.37 N ATOM 956 NH2 ARG A 61 2.350 9.690 -5.102 1.00 5.75 N ATOM 0 H ARG A 61 0.673 5.405 0.125 1.00 1.34 H new ATOM 0 HA ARG A 61 1.609 3.838 -1.132 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.185 6.169 -2.261 1.00 2.01 H new ATOM 0 HB3 ARG A 61 3.285 4.540 -2.898 1.00 2.01 H new ATOM 0 HG2 ARG A 61 0.864 4.554 -3.384 1.00 2.97 H new ATOM 0 HG3 ARG A 61 0.715 6.154 -2.684 1.00 2.97 H new ATOM 0 HD2 ARG A 61 2.520 5.515 -5.044 1.00 3.85 H new ATOM 0 HD3 ARG A 61 0.871 6.084 -5.213 1.00 3.85 H new ATOM 0 HE ARG A 61 2.792 7.728 -3.626 1.00 4.38 H new ATOM 0 HH11 ARG A 61 0.827 7.220 -6.502 1.00 5.37 H new ATOM 0 HH12 ARG A 61 0.931 8.905 -7.024 1.00 5.37 H new ATOM 0 HH21 ARG A 61 2.922 9.906 -4.286 1.00 5.75 H new ATOM 0 HH22 ARG A 61 2.117 10.425 -5.770 1.00 5.75 H new ATOM 970 N LEU A 62 4.183 3.141 -0.891 1.00 1.17 N ATOM 971 CA LEU A 62 5.269 2.441 -0.214 1.00 1.24 C ATOM 972 C LEU A 62 6.617 2.610 -0.922 1.00 1.69 C ATOM 973 O LEU A 62 7.307 3.606 -0.723 1.00 2.20 O ATOM 974 CB LEU A 62 4.930 0.955 -0.075 1.00 1.13 C ATOM 975 CG LEU A 62 5.904 0.140 0.778 1.00 1.09 C ATOM 976 CD1 LEU A 62 5.889 0.627 2.219 1.00 1.43 C ATOM 977 CD2 LEU A 62 5.562 -1.339 0.709 1.00 1.34 C ATOM 0 H LEU A 62 3.976 2.804 -1.831 1.00 1.17 H new ATOM 0 HA LEU A 62 5.371 2.891 0.774 1.00 1.24 H new ATOM 0 HB2 LEU A 62 3.933 0.865 0.356 1.00 1.13 H new ATOM 0 HB3 LEU A 62 4.888 0.514 -1.071 1.00 1.13 H new ATOM 0 HG LEU A 62 6.909 0.279 0.381 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.588 0.035 2.810 1.00 1.43 H new ATOM 0 HD12 LEU A 62 6.183 1.676 2.252 1.00 1.43 H new ATOM 0 HD13 LEU A 62 4.885 0.519 2.629 1.00 1.43 H new ATOM 0 HD21 LEU A 62 6.265 -1.904 1.321 1.00 1.34 H new ATOM 0 HD22 LEU A 62 4.549 -1.496 1.080 1.00 1.34 H new ATOM 0 HD23 LEU A 62 5.626 -1.679 -0.324 1.00 1.34 H new