USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 488 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 15 TYR OH : rot 130:sc= 0 USER MOD Set 1.2: A 34 MET CE :methyl -135:sc= 0 (180deg=-1.13) USER MOD Set 1.3: A 38 MET CE :methyl 177:sc= -1.65 (180deg=-1.78) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0128 USER MOD Single : A 9 THR OG1 : rot 77:sc= 0.218 USER MOD Single : A 10 ASN : amide:sc= 0.49 K(o=0.49,f=-0.35) USER MOD Single : A 13 SER OG : rot 63:sc= 0.797 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0.404 (180deg=0.331) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -1.61! C(o=-1.6!,f=-1.3!) USER MOD Single : A 28 ASN : amide:sc= 0.53 K(o=0.53,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -170:sc=-0.00723 (180deg=-0.0998) USER MOD Single : A 45 THR OG1 : rot 72:sc= 0.507 USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= 0.0193 (180deg=-0.313) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.344 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -9.839 -0.390 4.306 1.00 31.31 N ATOM 64 CA LEU A 4 -8.826 0.642 4.121 1.00 24.31 C ATOM 65 C LEU A 4 -9.485 1.983 3.850 1.00 43.04 C ATOM 66 O LEU A 4 -10.585 2.036 3.285 1.00 63.35 O ATOM 67 CB LEU A 4 -7.897 0.270 2.963 1.00 23.41 C ATOM 68 CG LEU A 4 -7.123 -1.036 3.144 1.00 43.12 C ATOM 69 CD1 LEU A 4 -6.437 -1.436 1.853 1.00 15.34 C ATOM 70 CD2 LEU A 4 -6.105 -0.898 4.260 1.00 3.22 C ATOM 0 HA LEU A 4 -8.236 0.719 5.034 1.00 24.31 H new ATOM 0 HB2 LEU A 4 -8.490 0.199 2.051 1.00 23.41 H new ATOM 0 HB3 LEU A 4 -7.182 1.080 2.817 1.00 23.41 H new ATOM 0 HG LEU A 4 -7.832 -1.819 3.413 1.00 43.12 H new ATOM 0 HD11 LEU A 4 -5.892 -2.368 2.004 1.00 15.34 H new ATOM 0 HD12 LEU A 4 -7.184 -1.575 1.072 1.00 15.34 H new ATOM 0 HD13 LEU A 4 -5.741 -0.653 1.553 1.00 15.34 H new ATOM 0 HD21 LEU A 4 -5.563 -1.836 4.376 1.00 3.22 H new ATOM 0 HD22 LEU A 4 -5.403 -0.101 4.016 1.00 3.22 H new ATOM 0 HD23 LEU A 4 -6.617 -0.657 5.192 1.00 3.22 H new ATOM 82 N THR A 5 -8.815 3.060 4.247 1.00 73.41 N ATOM 83 CA THR A 5 -9.340 4.399 4.038 1.00 74.33 C ATOM 84 C THR A 5 -8.981 4.879 2.620 1.00 24.41 C ATOM 85 O THR A 5 -8.189 4.234 1.921 1.00 20.54 O ATOM 86 CB THR A 5 -8.841 5.389 5.147 1.00 10.41 C ATOM 87 OG1 THR A 5 -9.541 6.638 5.072 1.00 73.44 O ATOM 88 CG2 THR A 5 -7.344 5.658 5.063 1.00 5.43 C ATOM 0 H THR A 5 -7.909 3.029 4.714 1.00 73.41 H new ATOM 0 HA THR A 5 -10.426 4.373 4.121 1.00 74.33 H new ATOM 0 HB THR A 5 -9.047 4.902 6.100 1.00 10.41 H new ATOM 0 HG1 THR A 5 -9.214 7.239 5.774 1.00 73.44 H new ATOM 0 HG21 THR A 5 -7.054 6.349 5.854 1.00 5.43 H new ATOM 0 HG22 THR A 5 -6.799 4.722 5.181 1.00 5.43 H new ATOM 0 HG23 THR A 5 -7.107 6.096 4.093 1.00 5.43 H new ATOM 96 N ILE A 6 -9.569 6.007 2.217 1.00 31.11 N ATOM 97 CA ILE A 6 -9.435 6.555 0.862 1.00 62.34 C ATOM 98 C ILE A 6 -7.973 6.920 0.557 1.00 71.41 C ATOM 99 O ILE A 6 -7.513 6.755 -0.570 1.00 4.10 O ATOM 100 CB ILE A 6 -10.342 7.812 0.678 1.00 62.51 C ATOM 101 CG1 ILE A 6 -11.779 7.560 1.190 1.00 51.30 C ATOM 102 CG2 ILE A 6 -10.380 8.262 -0.784 1.00 2.22 C ATOM 103 CD1 ILE A 6 -12.525 6.437 0.488 1.00 22.43 C ATOM 0 H ILE A 6 -10.158 6.573 2.827 1.00 31.11 H new ATOM 0 HA ILE A 6 -9.756 5.783 0.162 1.00 62.34 H new ATOM 0 HB ILE A 6 -9.901 8.609 1.277 1.00 62.51 H new ATOM 0 HG12 ILE A 6 -11.734 7.335 2.256 1.00 51.30 H new ATOM 0 HG13 ILE A 6 -12.353 8.480 1.082 1.00 51.30 H new ATOM 0 HG21 ILE A 6 -11.020 9.139 -0.878 1.00 2.22 H new ATOM 0 HG22 ILE A 6 -9.372 8.511 -1.114 1.00 2.22 H new ATOM 0 HG23 ILE A 6 -10.775 7.456 -1.403 1.00 2.22 H new ATOM 0 HD11 ILE A 6 -13.522 6.338 0.918 1.00 22.43 H new ATOM 0 HD12 ILE A 6 -12.609 6.664 -0.575 1.00 22.43 H new ATOM 0 HD13 ILE A 6 -11.980 5.502 0.617 1.00 22.43 H new ATOM 115 N GLU A 7 -7.242 7.366 1.584 1.00 54.43 N ATOM 116 CA GLU A 7 -5.843 7.764 1.437 1.00 34.32 C ATOM 117 C GLU A 7 -4.909 6.555 1.258 1.00 64.14 C ATOM 118 O GLU A 7 -3.931 6.633 0.512 1.00 73.34 O ATOM 119 CB GLU A 7 -5.401 8.593 2.645 1.00 12.32 C ATOM 120 CG GLU A 7 -4.095 9.340 2.427 1.00 71.21 C ATOM 121 CD GLU A 7 -4.184 10.381 1.324 1.00 34.23 C ATOM 122 OE1 GLU A 7 -3.977 10.038 0.139 1.00 51.21 O ATOM 123 OE2 GLU A 7 -4.474 11.551 1.637 1.00 22.21 O ATOM 0 H GLU A 7 -7.603 7.460 2.533 1.00 54.43 H new ATOM 0 HA GLU A 7 -5.772 8.368 0.532 1.00 34.32 H new ATOM 0 HB2 GLU A 7 -6.184 9.311 2.888 1.00 12.32 H new ATOM 0 HB3 GLU A 7 -5.293 7.935 3.507 1.00 12.32 H new ATOM 0 HG2 GLU A 7 -3.802 9.828 3.357 1.00 71.21 H new ATOM 0 HG3 GLU A 7 -3.310 8.625 2.181 1.00 71.21 H new ATOM 130 N GLU A 8 -5.224 5.436 1.920 1.00 33.14 N ATOM 131 CA GLU A 8 -4.419 4.214 1.806 1.00 33.12 C ATOM 132 C GLU A 8 -4.565 3.579 0.432 1.00 33.13 C ATOM 133 O GLU A 8 -3.585 3.122 -0.136 1.00 2.45 O ATOM 134 CB GLU A 8 -4.799 3.200 2.874 1.00 23.04 C ATOM 135 CG GLU A 8 -4.428 3.635 4.270 1.00 33.21 C ATOM 136 CD GLU A 8 -4.809 2.603 5.300 1.00 40.23 C ATOM 137 OE1 GLU A 8 -6.021 2.449 5.578 1.00 32.34 O ATOM 138 OE2 GLU A 8 -3.900 1.943 5.835 1.00 62.31 O ATOM 0 H GLU A 8 -6.030 5.351 2.540 1.00 33.14 H new ATOM 0 HA GLU A 8 -3.379 4.507 1.950 1.00 33.12 H new ATOM 0 HB2 GLU A 8 -5.873 3.022 2.830 1.00 23.04 H new ATOM 0 HB3 GLU A 8 -4.310 2.251 2.655 1.00 23.04 H new ATOM 0 HG2 GLU A 8 -3.355 3.819 4.320 1.00 33.21 H new ATOM 0 HG3 GLU A 8 -4.924 4.578 4.500 1.00 33.21 H new ATOM 145 N THR A 9 -5.788 3.592 -0.102 1.00 60.11 N ATOM 146 CA THR A 9 -6.066 3.050 -1.427 1.00 71.24 C ATOM 147 C THR A 9 -5.528 3.986 -2.525 1.00 33.32 C ATOM 148 O THR A 9 -5.179 3.533 -3.609 1.00 72.24 O ATOM 149 CB THR A 9 -7.572 2.790 -1.625 1.00 13.14 C ATOM 150 OG1 THR A 9 -8.135 2.280 -0.410 1.00 34.54 O ATOM 151 CG2 THR A 9 -7.802 1.770 -2.730 1.00 62.15 C ATOM 0 H THR A 9 -6.606 3.976 0.371 1.00 60.11 H new ATOM 0 HA THR A 9 -5.550 2.093 -1.506 1.00 71.24 H new ATOM 0 HB THR A 9 -8.048 3.732 -1.900 1.00 13.14 H new ATOM 0 HG1 THR A 9 -8.255 3.014 0.228 1.00 34.54 H new ATOM 0 HG21 THR A 9 -8.872 1.602 -2.853 1.00 62.15 H new ATOM 0 HG22 THR A 9 -7.384 2.145 -3.664 1.00 62.15 H new ATOM 0 HG23 THR A 9 -7.315 0.831 -2.466 1.00 62.15 H new ATOM 159 N ASN A 10 -5.455 5.290 -2.218 1.00 43.30 N ATOM 160 CA ASN A 10 -4.850 6.291 -3.113 1.00 51.42 C ATOM 161 C ASN A 10 -3.348 6.029 -3.267 1.00 21.42 C ATOM 162 O ASN A 10 -2.807 6.091 -4.366 1.00 14.50 O ATOM 163 CB ASN A 10 -5.076 7.703 -2.542 1.00 14.52 C ATOM 164 CG ASN A 10 -4.640 8.824 -3.470 1.00 34.20 C ATOM 165 OD1 ASN A 10 -4.755 8.727 -4.687 1.00 74.33 O ATOM 166 ND2 ASN A 10 -4.120 9.895 -2.890 1.00 3.05 N ATOM 0 H ASN A 10 -5.812 5.680 -1.346 1.00 43.30 H new ATOM 0 HA ASN A 10 -5.322 6.217 -4.093 1.00 51.42 H new ATOM 0 HB2 ASN A 10 -6.135 7.826 -2.314 1.00 14.52 H new ATOM 0 HB3 ASN A 10 -4.534 7.794 -1.601 1.00 14.52 H new ATOM 0 HD21 ASN A 10 -3.798 10.678 -3.459 1.00 3.05 H new ATOM 0 HD22 ASN A 10 -4.042 9.937 -1.874 1.00 3.05 H new ATOM 173 N LEU A 11 -2.712 5.695 -2.146 1.00 70.34 N ATOM 174 CA LEU A 11 -1.294 5.346 -2.093 1.00 33.42 C ATOM 175 C LEU A 11 -1.021 4.009 -2.807 1.00 73.55 C ATOM 176 O LEU A 11 0.020 3.839 -3.448 1.00 31.12 O ATOM 177 CB LEU A 11 -0.868 5.273 -0.627 1.00 73.14 C ATOM 178 CG LEU A 11 0.604 4.971 -0.357 1.00 44.43 C ATOM 179 CD1 LEU A 11 1.502 6.100 -0.838 1.00 71.13 C ATOM 180 CD2 LEU A 11 0.801 4.732 1.119 1.00 73.01 C ATOM 0 H LEU A 11 -3.173 5.659 -1.237 1.00 70.34 H new ATOM 0 HA LEU A 11 -0.714 6.110 -2.611 1.00 33.42 H new ATOM 0 HB2 LEU A 11 -1.113 6.224 -0.153 1.00 73.14 H new ATOM 0 HB3 LEU A 11 -1.469 4.508 -0.135 1.00 73.14 H new ATOM 0 HG LEU A 11 0.882 4.076 -0.913 1.00 44.43 H new ATOM 0 HD11 LEU A 11 2.543 5.851 -0.630 1.00 71.13 H new ATOM 0 HD12 LEU A 11 1.370 6.238 -1.911 1.00 71.13 H new ATOM 0 HD13 LEU A 11 1.238 7.021 -0.318 1.00 71.13 H new ATOM 0 HD21 LEU A 11 1.851 4.516 1.316 1.00 73.01 H new ATOM 0 HD22 LEU A 11 0.503 5.621 1.675 1.00 73.01 H new ATOM 0 HD23 LEU A 11 0.191 3.886 1.435 1.00 73.01 H new ATOM 192 N LEU A 12 -1.990 3.088 -2.705 1.00 3.42 N ATOM 193 CA LEU A 12 -1.945 1.802 -3.405 1.00 1.02 C ATOM 194 C LEU A 12 -2.007 1.982 -4.915 1.00 14.33 C ATOM 195 O LEU A 12 -1.339 1.264 -5.627 1.00 25.10 O ATOM 196 CB LEU A 12 -3.096 0.886 -2.966 1.00 61.35 C ATOM 197 CG LEU A 12 -3.046 0.386 -1.523 1.00 70.11 C ATOM 198 CD1 LEU A 12 -4.278 -0.447 -1.211 1.00 70.01 C ATOM 199 CD2 LEU A 12 -1.784 -0.420 -1.278 1.00 52.03 C ATOM 0 H LEU A 12 -2.826 3.216 -2.134 1.00 3.42 H new ATOM 0 HA LEU A 12 -0.994 1.339 -3.141 1.00 1.02 H new ATOM 0 HB2 LEU A 12 -4.034 1.421 -3.111 1.00 61.35 H new ATOM 0 HB3 LEU A 12 -3.117 0.020 -3.628 1.00 61.35 H new ATOM 0 HG LEU A 12 -3.032 1.250 -0.859 1.00 70.11 H new ATOM 0 HD11 LEU A 12 -4.229 -0.797 -0.180 1.00 70.01 H new ATOM 0 HD12 LEU A 12 -5.172 0.161 -1.346 1.00 70.01 H new ATOM 0 HD13 LEU A 12 -4.318 -1.304 -1.883 1.00 70.01 H new ATOM 0 HD21 LEU A 12 -1.768 -0.766 -0.245 1.00 52.03 H new ATOM 0 HD22 LEU A 12 -1.765 -1.279 -1.949 1.00 52.03 H new ATOM 0 HD23 LEU A 12 -0.911 0.205 -1.464 1.00 52.03 H new ATOM 211 N SER A 13 -2.782 2.976 -5.374 1.00 75.31 N ATOM 212 CA SER A 13 -2.965 3.257 -6.807 1.00 42.31 C ATOM 213 C SER A 13 -1.666 3.725 -7.475 1.00 55.44 C ATOM 214 O SER A 13 -1.463 3.498 -8.667 1.00 22.14 O ATOM 215 CB SER A 13 -4.035 4.335 -7.005 1.00 70.33 C ATOM 216 OG SER A 13 -5.264 3.964 -6.427 1.00 2.01 O ATOM 0 H SER A 13 -3.300 3.608 -4.763 1.00 75.31 H new ATOM 0 HA SER A 13 -3.276 2.323 -7.274 1.00 42.31 H new ATOM 0 HB2 SER A 13 -3.694 5.271 -6.564 1.00 70.33 H new ATOM 0 HB3 SER A 13 -4.175 4.517 -8.071 1.00 70.33 H new ATOM 0 HG SER A 13 -5.154 3.866 -5.458 1.00 2.01 H new ATOM 222 N ILE A 14 -0.793 4.357 -6.686 1.00 52.04 N ATOM 223 CA ILE A 14 0.472 4.906 -7.176 1.00 1.22 C ATOM 224 C ILE A 14 1.468 3.777 -7.518 1.00 35.33 C ATOM 225 O ILE A 14 2.180 3.851 -8.518 1.00 61.11 O ATOM 226 CB ILE A 14 1.082 5.878 -6.112 1.00 51.31 C ATOM 227 CG1 ILE A 14 0.047 6.943 -5.717 1.00 15.22 C ATOM 228 CG2 ILE A 14 2.354 6.561 -6.617 1.00 72.41 C ATOM 229 CD1 ILE A 14 0.422 7.774 -4.503 1.00 14.34 C ATOM 0 H ILE A 14 -0.945 4.502 -5.688 1.00 52.04 H new ATOM 0 HA ILE A 14 0.275 5.466 -8.091 1.00 1.22 H new ATOM 0 HB ILE A 14 1.350 5.279 -5.242 1.00 51.31 H new ATOM 0 HG12 ILE A 14 -0.107 7.611 -6.564 1.00 15.22 H new ATOM 0 HG13 ILE A 14 -0.905 6.450 -5.522 1.00 15.22 H new ATOM 0 HG21 ILE A 14 2.741 7.226 -5.845 1.00 72.41 H new ATOM 0 HG22 ILE A 14 3.103 5.805 -6.854 1.00 72.41 H new ATOM 0 HG23 ILE A 14 2.126 7.139 -7.512 1.00 72.41 H new ATOM 0 HD11 ILE A 14 -0.367 8.498 -4.300 1.00 14.34 H new ATOM 0 HD12 ILE A 14 0.546 7.121 -3.639 1.00 14.34 H new ATOM 0 HD13 ILE A 14 1.356 8.301 -4.697 1.00 14.34 H new ATOM 241 N TYR A 15 1.477 2.712 -6.713 1.00 14.23 N ATOM 242 CA TYR A 15 2.464 1.635 -6.876 1.00 72.41 C ATOM 243 C TYR A 15 1.793 0.291 -7.176 1.00 13.11 C ATOM 244 O TYR A 15 2.370 -0.773 -6.910 1.00 43.00 O ATOM 245 CB TYR A 15 3.338 1.539 -5.613 1.00 70.40 C ATOM 246 CG TYR A 15 4.168 2.781 -5.374 1.00 51.10 C ATOM 247 CD1 TYR A 15 5.249 3.078 -6.195 1.00 33.44 C ATOM 248 CD2 TYR A 15 3.849 3.674 -4.359 1.00 32.33 C ATOM 249 CE1 TYR A 15 5.994 4.222 -6.005 1.00 32.50 C ATOM 250 CE2 TYR A 15 4.587 4.825 -4.168 1.00 3.44 C ATOM 251 CZ TYR A 15 5.657 5.095 -4.995 1.00 21.11 C ATOM 252 OH TYR A 15 6.390 6.245 -4.814 1.00 24.24 O ATOM 0 H TYR A 15 0.819 2.570 -5.947 1.00 14.23 H new ATOM 0 HA TYR A 15 3.094 1.876 -7.732 1.00 72.41 H new ATOM 0 HB2 TYR A 15 2.699 1.364 -4.748 1.00 70.40 H new ATOM 0 HB3 TYR A 15 4.000 0.677 -5.700 1.00 70.40 H new ATOM 0 HD1 TYR A 15 5.510 2.401 -6.995 1.00 33.44 H new ATOM 0 HD2 TYR A 15 3.012 3.465 -3.710 1.00 32.33 H new ATOM 0 HE1 TYR A 15 6.838 4.433 -6.645 1.00 32.50 H new ATOM 0 HE2 TYR A 15 4.328 5.511 -3.375 1.00 3.44 H new ATOM 0 HH TYR A 15 5.784 7.013 -4.757 1.00 24.24 H new ATOM 262 N ASN A 16 0.604 0.351 -7.788 1.00 32.52 N ATOM 263 CA ASN A 16 -0.235 -0.832 -8.006 1.00 53.21 C ATOM 264 C ASN A 16 0.278 -1.683 -9.164 1.00 11.53 C ATOM 265 O ASN A 16 0.073 -1.352 -10.335 1.00 31.13 O ATOM 266 CB ASN A 16 -1.695 -0.416 -8.249 1.00 13.30 C ATOM 267 CG ASN A 16 -2.675 -1.577 -8.181 1.00 53.24 C ATOM 268 OD1 ASN A 16 -3.111 -1.974 -7.102 1.00 21.45 O ATOM 269 ND2 ASN A 16 -3.061 -2.099 -9.335 1.00 3.11 N ATOM 0 H ASN A 16 0.199 1.217 -8.144 1.00 32.52 H new ATOM 0 HA ASN A 16 -0.186 -1.442 -7.104 1.00 53.21 H new ATOM 0 HB2 ASN A 16 -1.979 0.333 -7.510 1.00 13.30 H new ATOM 0 HB3 ASN A 16 -1.772 0.057 -9.228 1.00 13.30 H new ATOM 0 HD21 ASN A 16 -3.743 -2.857 -9.349 1.00 3.11 H new ATOM 0 HD22 ASN A 16 -2.676 -1.743 -10.210 1.00 3.11 H new ATOM 276 N GLU A 17 0.966 -2.766 -8.817 1.00 21.54 N ATOM 277 CA GLU A 17 1.513 -3.677 -9.806 1.00 14.34 C ATOM 278 C GLU A 17 0.931 -5.094 -9.677 1.00 60.14 C ATOM 279 O GLU A 17 -0.284 -5.277 -9.817 1.00 44.25 O ATOM 280 CB GLU A 17 3.047 -3.676 -9.731 1.00 75.11 C ATOM 281 CG GLU A 17 3.697 -2.558 -10.525 1.00 12.10 C ATOM 282 CD GLU A 17 3.483 -2.707 -12.018 1.00 74.43 C ATOM 283 OE1 GLU A 17 4.123 -3.580 -12.632 1.00 73.05 O ATOM 284 OE2 GLU A 17 2.664 -1.962 -12.584 1.00 2.11 O ATOM 0 H GLU A 17 1.157 -3.032 -7.851 1.00 21.54 H new ATOM 0 HA GLU A 17 1.218 -3.321 -10.793 1.00 14.34 H new ATOM 0 HB2 GLU A 17 3.351 -3.592 -8.687 1.00 75.11 H new ATOM 0 HB3 GLU A 17 3.420 -4.633 -10.096 1.00 75.11 H new ATOM 0 HG2 GLU A 17 3.292 -1.601 -10.197 1.00 12.10 H new ATOM 0 HG3 GLU A 17 4.766 -2.541 -10.314 1.00 12.10 H new ATOM 291 N GLY A 18 1.784 -6.088 -9.389 1.00 42.24 N ATOM 292 CA GLY A 18 1.376 -7.481 -9.469 1.00 21.11 C ATOM 293 C GLY A 18 0.959 -8.051 -8.134 1.00 1.43 C ATOM 294 O GLY A 18 1.780 -8.630 -7.414 1.00 43.22 O ATOM 0 H GLY A 18 2.752 -5.946 -9.101 1.00 42.24 H new ATOM 0 HA2 GLY A 18 0.547 -7.571 -10.171 1.00 21.11 H new ATOM 0 HA3 GLY A 18 2.199 -8.073 -9.869 1.00 21.11 H new ATOM 298 N GLY A 19 -0.323 -7.885 -7.812 1.00 1.04 N ATOM 299 CA GLY A 19 -0.862 -8.353 -6.547 1.00 41.34 C ATOM 300 C GLY A 19 -0.390 -7.503 -5.392 1.00 33.32 C ATOM 301 O GLY A 19 -0.102 -6.320 -5.569 1.00 51.21 O ATOM 0 H GLY A 19 -1.006 -7.427 -8.416 1.00 1.04 H new ATOM 0 HA2 GLY A 19 -1.951 -8.339 -6.588 1.00 41.34 H new ATOM 0 HA3 GLY A 19 -0.562 -9.388 -6.384 1.00 41.34 H new ATOM 305 N LYS A 20 -0.289 -8.102 -4.214 1.00 5.23 N ATOM 306 CA LYS A 20 0.258 -7.395 -3.063 1.00 41.31 C ATOM 307 C LYS A 20 1.778 -7.496 -3.050 1.00 62.15 C ATOM 308 O LYS A 20 2.449 -6.721 -2.379 1.00 2.23 O ATOM 309 CB LYS A 20 -0.322 -7.926 -1.746 1.00 1.54 C ATOM 310 CG LYS A 20 0.172 -9.294 -1.306 1.00 2.52 C ATOM 311 CD LYS A 20 0.506 -9.309 0.172 1.00 64.24 C ATOM 312 CE LYS A 20 0.867 -10.696 0.664 1.00 72.24 C ATOM 313 NZ LYS A 20 1.923 -11.351 -0.157 1.00 41.30 N ATOM 0 H LYS A 20 -0.574 -9.064 -4.030 1.00 5.23 H new ATOM 0 HA LYS A 20 -0.027 -6.347 -3.153 1.00 41.31 H new ATOM 0 HB2 LYS A 20 -0.096 -7.209 -0.957 1.00 1.54 H new ATOM 0 HB3 LYS A 20 -1.407 -7.966 -1.840 1.00 1.54 H new ATOM 0 HG2 LYS A 20 -0.591 -10.044 -1.516 1.00 2.52 H new ATOM 0 HG3 LYS A 20 1.055 -9.567 -1.883 1.00 2.52 H new ATOM 0 HD2 LYS A 20 1.338 -8.630 0.362 1.00 64.24 H new ATOM 0 HD3 LYS A 20 -0.346 -8.935 0.739 1.00 64.24 H new ATOM 0 HE2 LYS A 20 1.207 -10.631 1.698 1.00 72.24 H new ATOM 0 HE3 LYS A 20 -0.027 -11.320 0.661 1.00 72.24 H new ATOM 0 HZ1 LYS A 20 2.199 -12.251 0.286 1.00 41.30 H new ATOM 0 HZ2 LYS A 20 1.556 -11.534 -1.113 1.00 41.30 H new ATOM 0 HZ3 LYS A 20 2.752 -10.727 -0.218 1.00 41.30 H new ATOM 327 N ARG A 21 2.304 -8.455 -3.811 1.00 54.04 N ATOM 328 CA ARG A 21 3.734 -8.683 -3.913 1.00 25.01 C ATOM 329 C ARG A 21 4.399 -7.507 -4.620 1.00 51.55 C ATOM 330 O ARG A 21 5.373 -6.961 -4.122 1.00 15.33 O ATOM 331 CB ARG A 21 3.982 -9.979 -4.679 1.00 15.01 C ATOM 332 CG ARG A 21 5.300 -10.654 -4.346 1.00 53.02 C ATOM 333 CD ARG A 21 5.469 -11.955 -5.116 1.00 62.32 C ATOM 334 NE ARG A 21 4.287 -12.819 -5.012 1.00 55.03 N ATOM 335 CZ ARG A 21 4.310 -14.150 -5.058 1.00 63.22 C ATOM 336 NH1 ARG A 21 5.462 -14.809 -5.133 1.00 71.13 N ATOM 337 NH2 ARG A 21 3.168 -14.825 -5.021 1.00 53.43 N ATOM 0 H ARG A 21 1.743 -9.095 -4.374 1.00 54.04 H new ATOM 0 HA ARG A 21 4.164 -8.771 -2.915 1.00 25.01 H new ATOM 0 HB2 ARG A 21 3.168 -10.673 -4.470 1.00 15.01 H new ATOM 0 HB3 ARG A 21 3.954 -9.767 -5.748 1.00 15.01 H new ATOM 0 HG2 ARG A 21 6.125 -9.981 -4.581 1.00 53.02 H new ATOM 0 HG3 ARG A 21 5.347 -10.854 -3.276 1.00 53.02 H new ATOM 0 HD2 ARG A 21 5.662 -11.732 -6.165 1.00 62.32 H new ATOM 0 HD3 ARG A 21 6.341 -12.488 -4.738 1.00 62.32 H new ATOM 0 HE ARG A 21 3.380 -12.366 -4.896 1.00 55.03 H new ATOM 0 HH11 ARG A 21 6.343 -14.295 -5.156 1.00 71.13 H new ATOM 0 HH12 ARG A 21 5.465 -15.828 -5.168 1.00 71.13 H new ATOM 0 HH21 ARG A 21 2.282 -14.324 -4.958 1.00 53.43 H new ATOM 0 HH22 ARG A 21 3.177 -15.844 -5.056 1.00 53.43 H new ATOM 351 N GLY A 22 3.826 -7.113 -5.764 1.00 35.32 N ATOM 352 CA GLY A 22 4.292 -5.947 -6.501 1.00 53.14 C ATOM 353 C GLY A 22 4.138 -4.643 -5.728 1.00 14.32 C ATOM 354 O GLY A 22 4.967 -3.752 -5.865 1.00 72.35 O ATOM 0 H GLY A 22 3.035 -7.592 -6.195 1.00 35.32 H new ATOM 0 HA2 GLY A 22 5.342 -6.086 -6.760 1.00 53.14 H new ATOM 0 HA3 GLY A 22 3.739 -5.873 -7.438 1.00 53.14 H new ATOM 358 N LEU A 23 3.091 -4.549 -4.904 1.00 22.44 N ATOM 359 CA LEU A 23 2.867 -3.375 -4.048 1.00 42.02 C ATOM 360 C LEU A 23 3.963 -3.216 -3.005 1.00 73.51 C ATOM 361 O LEU A 23 4.566 -2.159 -2.913 1.00 70.11 O ATOM 362 CB LEU A 23 1.509 -3.460 -3.333 1.00 34.32 C ATOM 363 CG LEU A 23 0.382 -2.596 -3.912 1.00 54.54 C ATOM 364 CD1 LEU A 23 0.764 -1.122 -3.902 1.00 50.22 C ATOM 365 CD2 LEU A 23 0.015 -3.047 -5.315 1.00 5.20 C ATOM 0 H LEU A 23 2.380 -5.275 -4.810 1.00 22.44 H new ATOM 0 HA LEU A 23 2.879 -2.507 -4.707 1.00 42.02 H new ATOM 0 HB2 LEU A 23 1.182 -4.500 -3.342 1.00 34.32 H new ATOM 0 HB3 LEU A 23 1.653 -3.180 -2.290 1.00 34.32 H new ATOM 0 HG LEU A 23 -0.494 -2.723 -3.276 1.00 54.54 H new ATOM 0 HD11 LEU A 23 -0.053 -0.532 -4.318 1.00 50.22 H new ATOM 0 HD12 LEU A 23 0.957 -0.803 -2.878 1.00 50.22 H new ATOM 0 HD13 LEU A 23 1.661 -0.975 -4.503 1.00 50.22 H new ATOM 0 HD21 LEU A 23 -0.786 -2.417 -5.702 1.00 5.20 H new ATOM 0 HD22 LEU A 23 0.887 -2.964 -5.964 1.00 5.20 H new ATOM 0 HD23 LEU A 23 -0.319 -4.084 -5.288 1.00 5.20 H new ATOM 377 N MET A 24 4.236 -4.282 -2.261 1.00 71.20 N ATOM 378 CA MET A 24 5.166 -4.229 -1.130 1.00 64.23 C ATOM 379 C MET A 24 6.614 -4.066 -1.597 1.00 74.23 C ATOM 380 O MET A 24 7.390 -3.368 -0.947 1.00 62.05 O ATOM 381 CB MET A 24 4.993 -5.469 -0.234 1.00 34.11 C ATOM 382 CG MET A 24 3.596 -5.572 0.381 1.00 43.04 C ATOM 383 SD MET A 24 3.315 -7.071 1.352 1.00 24.00 S ATOM 384 CE MET A 24 4.161 -6.686 2.880 1.00 3.24 C ATOM 0 H MET A 24 3.825 -5.202 -2.420 1.00 71.20 H new ATOM 0 HA MET A 24 4.927 -3.347 -0.536 1.00 64.23 H new ATOM 0 HB2 MET A 24 5.192 -6.365 -0.821 1.00 34.11 H new ATOM 0 HB3 MET A 24 5.734 -5.440 0.565 1.00 34.11 H new ATOM 0 HG2 MET A 24 3.428 -4.704 1.019 1.00 43.04 H new ATOM 0 HG3 MET A 24 2.856 -5.528 -0.418 1.00 43.04 H new ATOM 0 HE1 MET A 24 4.067 -7.525 3.569 1.00 3.24 H new ATOM 0 HE2 MET A 24 5.215 -6.501 2.675 1.00 3.24 H new ATOM 0 HE3 MET A 24 3.717 -5.797 3.328 1.00 3.24 H new ATOM 394 N GLU A 25 6.963 -4.669 -2.741 1.00 4.02 N ATOM 395 CA GLU A 25 8.299 -4.500 -3.332 1.00 0.32 C ATOM 396 C GLU A 25 8.538 -3.065 -3.806 1.00 22.34 C ATOM 397 O GLU A 25 9.601 -2.504 -3.556 1.00 3.24 O ATOM 398 CB GLU A 25 8.504 -5.461 -4.507 1.00 73.23 C ATOM 399 CG GLU A 25 8.552 -6.931 -4.116 1.00 43.52 C ATOM 400 CD GLU A 25 9.692 -7.274 -3.180 1.00 74.13 C ATOM 401 OE1 GLU A 25 10.799 -7.561 -3.668 1.00 4.23 O ATOM 402 OE2 GLU A 25 9.484 -7.280 -1.954 1.00 21.12 O ATOM 0 H GLU A 25 6.342 -5.277 -3.275 1.00 4.02 H new ATOM 0 HA GLU A 25 9.019 -4.728 -2.546 1.00 0.32 H new ATOM 0 HB2 GLU A 25 7.697 -5.315 -5.225 1.00 73.23 H new ATOM 0 HB3 GLU A 25 9.433 -5.202 -5.014 1.00 73.23 H new ATOM 0 HG2 GLU A 25 7.609 -7.203 -3.641 1.00 43.52 H new ATOM 0 HG3 GLU A 25 8.640 -7.535 -5.019 1.00 43.52 H new ATOM 409 N ASN A 26 7.536 -2.471 -4.474 1.00 15.33 N ATOM 410 CA ASN A 26 7.651 -1.105 -5.006 1.00 1.44 C ATOM 411 C ASN A 26 7.687 -0.061 -3.916 1.00 12.11 C ATOM 412 O ASN A 26 8.453 0.890 -4.006 1.00 45.14 O ATOM 413 CB ASN A 26 6.503 -0.765 -5.951 1.00 34.43 C ATOM 414 CG ASN A 26 6.674 -1.348 -7.332 1.00 74.11 C ATOM 415 OD1 ASN A 26 7.788 -1.571 -7.802 1.00 42.33 O ATOM 416 ND2 ASN A 26 5.565 -1.587 -7.996 1.00 3.20 N ATOM 0 H ASN A 26 6.637 -2.916 -4.658 1.00 15.33 H new ATOM 0 HA ASN A 26 8.596 -1.088 -5.549 1.00 1.44 H new ATOM 0 HB2 ASN A 26 5.569 -1.130 -5.523 1.00 34.43 H new ATOM 0 HB3 ASN A 26 6.415 0.319 -6.030 1.00 34.43 H new ATOM 0 HD21 ASN A 26 5.608 -1.972 -8.939 1.00 3.20 H new ATOM 0 HD22 ASN A 26 4.661 -1.387 -7.568 1.00 3.20 H new ATOM 423 N ILE A 27 6.860 -0.237 -2.890 1.00 45.14 N ATOM 424 CA ILE A 27 6.764 0.726 -1.802 1.00 44.11 C ATOM 425 C ILE A 27 8.074 0.793 -0.992 1.00 12.14 C ATOM 426 O ILE A 27 8.569 1.888 -0.746 1.00 51.31 O ATOM 427 CB ILE A 27 5.532 0.432 -0.899 1.00 2.55 C ATOM 428 CG1 ILE A 27 4.243 0.797 -1.657 1.00 3.44 C ATOM 429 CG2 ILE A 27 5.608 1.192 0.414 1.00 32.34 C ATOM 430 CD1 ILE A 27 2.952 0.444 -0.934 1.00 5.12 C ATOM 0 H ILE A 27 6.244 -1.044 -2.791 1.00 45.14 H new ATOM 0 HA ILE A 27 6.613 1.712 -2.241 1.00 44.11 H new ATOM 0 HB ILE A 27 5.527 -0.631 -0.660 1.00 2.55 H new ATOM 0 HG12 ILE A 27 4.248 1.868 -1.858 1.00 3.44 H new ATOM 0 HG13 ILE A 27 4.251 0.291 -2.623 1.00 3.44 H new ATOM 0 HG21 ILE A 27 4.731 0.962 1.019 1.00 32.34 H new ATOM 0 HG22 ILE A 27 6.508 0.897 0.953 1.00 32.34 H new ATOM 0 HG23 ILE A 27 5.640 2.263 0.213 1.00 32.34 H new ATOM 0 HD11 ILE A 27 2.100 0.739 -1.546 1.00 5.12 H new ATOM 0 HD12 ILE A 27 2.916 -0.631 -0.757 1.00 5.12 H new ATOM 0 HD13 ILE A 27 2.913 0.970 0.020 1.00 5.12 H new ATOM 442 N ASN A 28 8.664 -0.369 -0.659 1.00 30.32 N ATOM 443 CA ASN A 28 9.920 -0.403 0.115 1.00 63.34 C ATOM 444 C ASN A 28 11.126 0.096 -0.696 1.00 3.13 C ATOM 445 O ASN A 28 12.091 0.605 -0.119 1.00 42.12 O ATOM 446 CB ASN A 28 10.223 -1.797 0.683 1.00 70.32 C ATOM 447 CG ASN A 28 9.416 -2.121 1.925 1.00 11.34 C ATOM 448 OD1 ASN A 28 9.745 -1.687 3.028 1.00 40.33 O ATOM 449 ND2 ASN A 28 8.384 -2.928 1.768 1.00 14.14 N ATOM 0 H ASN A 28 8.297 -1.287 -0.910 1.00 30.32 H new ATOM 0 HA ASN A 28 9.760 0.281 0.948 1.00 63.34 H new ATOM 0 HB2 ASN A 28 10.019 -2.547 -0.082 1.00 70.32 H new ATOM 0 HB3 ASN A 28 11.285 -1.864 0.919 1.00 70.32 H new ATOM 0 HD21 ASN A 28 7.830 -3.211 2.577 1.00 14.14 H new ATOM 0 HD22 ASN A 28 8.140 -3.269 0.838 1.00 14.14 H new ATOM 456 N ALA A 29 11.053 -0.018 -2.025 1.00 74.10 N ATOM 457 CA ALA A 29 12.122 0.460 -2.905 1.00 63.52 C ATOM 458 C ALA A 29 12.015 1.963 -3.157 1.00 4.44 C ATOM 459 O ALA A 29 13.021 2.633 -3.381 1.00 62.22 O ATOM 460 CB ALA A 29 12.102 -0.301 -4.222 1.00 4.13 C ATOM 0 H ALA A 29 10.263 -0.438 -2.515 1.00 74.10 H new ATOM 0 HA ALA A 29 13.072 0.276 -2.403 1.00 63.52 H new ATOM 0 HB1 ALA A 29 12.902 0.065 -4.866 1.00 4.13 H new ATOM 0 HB2 ALA A 29 12.248 -1.364 -4.030 1.00 4.13 H new ATOM 0 HB3 ALA A 29 11.142 -0.150 -4.715 1.00 4.13 H new ATOM 466 N ALA A 30 10.797 2.494 -3.090 1.00 33.44 N ATOM 467 CA ALA A 30 10.556 3.909 -3.337 1.00 23.12 C ATOM 468 C ALA A 30 10.455 4.707 -2.036 1.00 73.44 C ATOM 469 O ALA A 30 10.117 5.885 -2.069 1.00 73.12 O ATOM 470 CB ALA A 30 9.300 4.093 -4.174 1.00 72.35 C ATOM 0 H ALA A 30 9.958 1.960 -2.865 1.00 33.44 H new ATOM 0 HA ALA A 30 11.412 4.296 -3.890 1.00 23.12 H new ATOM 0 HB1 ALA A 30 9.133 5.156 -4.350 1.00 72.35 H new ATOM 0 HB2 ALA A 30 9.421 3.581 -5.129 1.00 72.35 H new ATOM 0 HB3 ALA A 30 8.445 3.674 -3.644 1.00 72.35 H new ATOM 476 N LEU A 31 10.751 4.061 -0.899 1.00 3.45 N ATOM 477 CA LEU A 31 10.834 4.746 0.402 1.00 42.31 C ATOM 478 C LEU A 31 11.883 5.885 0.419 1.00 53.11 C ATOM 479 O LEU A 31 11.567 6.957 0.916 1.00 61.54 O ATOM 480 CB LEU A 31 11.113 3.768 1.555 1.00 65.33 C ATOM 481 CG LEU A 31 10.002 2.775 1.904 1.00 71.13 C ATOM 482 CD1 LEU A 31 10.471 1.852 3.009 1.00 34.20 C ATOM 483 CD2 LEU A 31 8.724 3.491 2.323 1.00 55.14 C ATOM 0 H LEU A 31 10.938 3.059 -0.853 1.00 3.45 H new ATOM 0 HA LEU A 31 9.852 5.194 0.552 1.00 42.31 H new ATOM 0 HB2 LEU A 31 12.010 3.200 1.309 1.00 65.33 H new ATOM 0 HB3 LEU A 31 11.339 4.351 2.447 1.00 65.33 H new ATOM 0 HG LEU A 31 9.776 2.190 1.012 1.00 71.13 H new ATOM 0 HD11 LEU A 31 9.677 1.146 3.255 1.00 34.20 H new ATOM 0 HD12 LEU A 31 11.353 1.305 2.676 1.00 34.20 H new ATOM 0 HD13 LEU A 31 10.721 2.440 3.892 1.00 34.20 H new ATOM 0 HD21 LEU A 31 7.957 2.755 2.564 1.00 55.14 H new ATOM 0 HD22 LEU A 31 8.923 4.107 3.200 1.00 55.14 H new ATOM 0 HD23 LEU A 31 8.377 4.123 1.506 1.00 55.14 H new ATOM 495 N PRO A 32 13.153 5.713 -0.116 1.00 13.44 N ATOM 496 CA PRO A 32 14.129 6.832 -0.241 1.00 53.42 C ATOM 497 C PRO A 32 13.691 7.963 -1.196 1.00 33.55 C ATOM 498 O PRO A 32 14.362 8.988 -1.297 1.00 23.43 O ATOM 499 CB PRO A 32 15.389 6.156 -0.791 1.00 31.40 C ATOM 500 CG PRO A 32 15.241 4.719 -0.448 1.00 35.42 C ATOM 501 CD PRO A 32 13.781 4.439 -0.559 1.00 44.01 C ATOM 0 HA PRO A 32 14.254 7.327 0.722 1.00 53.42 H new ATOM 0 HB2 PRO A 32 15.473 6.297 -1.869 1.00 31.40 H new ATOM 0 HB3 PRO A 32 16.289 6.577 -0.343 1.00 31.40 H new ATOM 0 HG2 PRO A 32 15.815 4.091 -1.129 1.00 35.42 H new ATOM 0 HG3 PRO A 32 15.606 4.515 0.559 1.00 35.42 H new ATOM 0 HD2 PRO A 32 13.497 4.184 -1.580 1.00 44.01 H new ATOM 0 HD3 PRO A 32 13.483 3.603 0.073 1.00 44.01 H new ATOM 509 N PHE A 33 12.570 7.763 -1.881 1.00 33.12 N ATOM 510 CA PHE A 33 11.996 8.745 -2.783 1.00 32.01 C ATOM 511 C PHE A 33 10.726 9.316 -2.126 1.00 5.15 C ATOM 512 O PHE A 33 10.760 9.633 -0.926 1.00 41.44 O ATOM 513 CB PHE A 33 11.704 8.072 -4.140 1.00 40.43 C ATOM 514 CG PHE A 33 12.932 7.478 -4.795 1.00 63.13 C ATOM 515 CD1 PHE A 33 13.740 8.253 -5.612 1.00 43.50 C ATOM 516 CD2 PHE A 33 13.281 6.147 -4.591 1.00 10.02 C ATOM 517 CE1 PHE A 33 14.872 7.719 -6.201 1.00 62.12 C ATOM 518 CE2 PHE A 33 14.411 5.611 -5.179 1.00 15.21 C ATOM 519 CZ PHE A 33 15.203 6.397 -5.988 1.00 1.40 C ATOM 0 H PHE A 33 12.030 6.900 -1.822 1.00 33.12 H new ATOM 0 HA PHE A 33 12.684 9.570 -2.970 1.00 32.01 H new ATOM 0 HB2 PHE A 33 10.963 7.286 -3.995 1.00 40.43 H new ATOM 0 HB3 PHE A 33 11.262 8.806 -4.813 1.00 40.43 H new ATOM 0 HD1 PHE A 33 13.483 9.287 -5.791 1.00 43.50 H new ATOM 0 HD2 PHE A 33 12.660 5.524 -3.964 1.00 10.02 H new ATOM 0 HE1 PHE A 33 15.497 8.338 -6.828 1.00 62.12 H new ATOM 0 HE2 PHE A 33 14.673 4.578 -5.005 1.00 15.21 H new ATOM 0 HZ PHE A 33 16.082 5.978 -6.455 1.00 1.40 H new ATOM 529 N MET A 34 9.626 9.427 -2.909 1.00 31.52 N ATOM 530 CA MET A 34 8.312 9.937 -2.453 1.00 54.21 C ATOM 531 C MET A 34 8.428 11.391 -1.964 1.00 62.44 C ATOM 532 O MET A 34 8.560 12.306 -2.777 1.00 24.34 O ATOM 533 CB MET A 34 7.682 9.037 -1.370 1.00 52.20 C ATOM 534 CG MET A 34 7.425 7.595 -1.790 1.00 31.13 C ATOM 535 SD MET A 34 6.884 6.571 -0.407 1.00 21.43 S ATOM 536 CE MET A 34 6.758 4.964 -1.178 1.00 10.01 C ATOM 0 H MET A 34 9.628 9.159 -3.893 1.00 31.52 H new ATOM 0 HA MET A 34 7.643 9.916 -3.313 1.00 54.21 H new ATOM 0 HB2 MET A 34 8.337 9.033 -0.498 1.00 52.20 H new ATOM 0 HB3 MET A 34 6.737 9.481 -1.057 1.00 52.20 H new ATOM 0 HG2 MET A 34 6.667 7.576 -2.573 1.00 31.13 H new ATOM 0 HG3 MET A 34 8.335 7.175 -2.217 1.00 31.13 H new ATOM 0 HE1 MET A 34 5.827 4.486 -0.873 1.00 10.01 H new ATOM 0 HE2 MET A 34 6.768 5.079 -2.262 1.00 10.01 H new ATOM 0 HE3 MET A 34 7.601 4.346 -0.871 1.00 10.01 H new ATOM 546 N ASP A 35 8.385 11.578 -0.637 1.00 64.24 N ATOM 547 CA ASP A 35 8.641 12.859 0.014 1.00 41.32 C ATOM 548 C ASP A 35 9.017 12.618 1.477 1.00 51.03 C ATOM 549 O ASP A 35 10.182 12.781 1.846 1.00 13.43 O ATOM 550 CB ASP A 35 7.458 13.869 -0.106 1.00 24.44 C ATOM 551 CG ASP A 35 6.056 13.258 -0.158 1.00 3.51 C ATOM 552 OD1 ASP A 35 5.670 12.518 0.761 1.00 71.41 O ATOM 553 OD2 ASP A 35 5.339 13.523 -1.132 1.00 4.41 O ATOM 0 H ASP A 35 8.167 10.828 0.019 1.00 64.24 H new ATOM 0 HA ASP A 35 9.473 13.328 -0.511 1.00 41.32 H new ATOM 0 HB2 ASP A 35 7.503 14.553 0.741 1.00 24.44 H new ATOM 0 HB3 ASP A 35 7.606 14.466 -1.006 1.00 24.44 H new ATOM 558 N GLU A 36 8.026 12.170 2.265 1.00 54.52 N ATOM 559 CA GLU A 36 8.145 11.873 3.704 1.00 52.41 C ATOM 560 C GLU A 36 6.763 11.485 4.236 1.00 71.31 C ATOM 561 O GLU A 36 6.624 10.538 5.010 1.00 71.25 O ATOM 562 CB GLU A 36 8.671 13.076 4.495 1.00 70.53 C ATOM 563 CG GLU A 36 8.983 12.778 5.951 1.00 4.31 C ATOM 564 CD GLU A 36 9.481 13.994 6.690 1.00 33.31 C ATOM 565 OE1 GLU A 36 8.700 14.938 6.889 1.00 24.32 O ATOM 566 OE2 GLU A 36 10.666 14.027 7.049 1.00 1.14 O ATOM 0 H GLU A 36 7.087 11.998 1.906 1.00 54.52 H new ATOM 0 HA GLU A 36 8.857 11.058 3.829 1.00 52.41 H new ATOM 0 HB2 GLU A 36 9.574 13.448 4.011 1.00 70.53 H new ATOM 0 HB3 GLU A 36 7.933 13.877 4.450 1.00 70.53 H new ATOM 0 HG2 GLU A 36 8.087 12.399 6.442 1.00 4.31 H new ATOM 0 HG3 GLU A 36 9.734 11.990 6.005 1.00 4.31 H new ATOM 573 N ASP A 37 5.748 12.224 3.762 1.00 42.12 N ATOM 574 CA ASP A 37 4.341 11.974 4.089 1.00 54.52 C ATOM 575 C ASP A 37 3.895 10.646 3.506 1.00 25.14 C ATOM 576 O ASP A 37 3.355 9.806 4.215 1.00 23.22 O ATOM 577 CB ASP A 37 3.450 13.092 3.531 1.00 45.24 C ATOM 578 CG ASP A 37 1.980 12.895 3.862 1.00 14.24 C ATOM 579 OD1 ASP A 37 1.608 13.031 5.040 1.00 21.43 O ATOM 580 OD2 ASP A 37 1.194 12.611 2.938 1.00 45.21 O ATOM 0 H ASP A 37 5.885 13.018 3.136 1.00 42.12 H new ATOM 0 HA ASP A 37 4.246 11.947 5.174 1.00 54.52 H new ATOM 0 HB2 ASP A 37 3.783 14.049 3.932 1.00 45.24 H new ATOM 0 HB3 ASP A 37 3.571 13.140 2.449 1.00 45.24 H new ATOM 585 N MET A 38 4.169 10.462 2.214 1.00 73.52 N ATOM 586 CA MET A 38 3.895 9.213 1.513 1.00 52.22 C ATOM 587 C MET A 38 4.721 8.054 2.057 1.00 1.25 C ATOM 588 O MET A 38 4.285 6.929 1.984 1.00 73.22 O ATOM 589 CB MET A 38 4.170 9.365 0.026 1.00 42.54 C ATOM 590 CG MET A 38 2.979 9.844 -0.783 1.00 55.24 C ATOM 591 SD MET A 38 3.353 10.007 -2.538 1.00 13.43 S ATOM 592 CE MET A 38 3.859 8.338 -2.927 1.00 35.11 C ATOM 0 H MET A 38 4.589 11.180 1.624 1.00 73.52 H new ATOM 0 HA MET A 38 2.841 8.986 1.676 1.00 52.22 H new ATOM 0 HB2 MET A 38 4.993 10.067 -0.110 1.00 42.54 H new ATOM 0 HB3 MET A 38 4.501 8.405 -0.370 1.00 42.54 H new ATOM 0 HG2 MET A 38 2.153 9.145 -0.655 1.00 55.24 H new ATOM 0 HG3 MET A 38 2.645 10.807 -0.396 1.00 55.24 H new ATOM 0 HE1 MET A 38 4.073 8.262 -3.993 1.00 35.11 H new ATOM 0 HE2 MET A 38 4.755 8.087 -2.358 1.00 35.11 H new ATOM 0 HE3 MET A 38 3.059 7.645 -2.667 1.00 35.11 H new ATOM 602 N ARG A 39 5.904 8.353 2.610 1.00 11.13 N ATOM 603 CA ARG A 39 6.829 7.330 3.106 1.00 33.35 C ATOM 604 C ARG A 39 6.339 6.712 4.419 1.00 4.24 C ATOM 605 O ARG A 39 6.293 5.489 4.552 1.00 44.33 O ATOM 606 CB ARG A 39 8.225 7.931 3.299 1.00 24.13 C ATOM 607 CG ARG A 39 9.302 6.894 3.573 1.00 52.31 C ATOM 608 CD ARG A 39 10.642 7.531 3.874 1.00 5.43 C ATOM 609 NE ARG A 39 10.759 7.947 5.267 1.00 73.11 N ATOM 610 CZ ARG A 39 11.848 8.504 5.795 1.00 24.01 C ATOM 611 NH1 ARG A 39 12.882 8.840 5.035 1.00 35.30 N ATOM 612 NH2 ARG A 39 11.892 8.748 7.094 1.00 54.13 N ATOM 0 H ARG A 39 6.244 9.308 2.725 1.00 11.13 H new ATOM 0 HA ARG A 39 6.875 6.536 2.361 1.00 33.35 H new ATOM 0 HB2 ARG A 39 8.495 8.496 2.406 1.00 24.13 H new ATOM 0 HB3 ARG A 39 8.195 8.639 4.127 1.00 24.13 H new ATOM 0 HG2 ARG A 39 9.000 6.272 4.415 1.00 52.31 H new ATOM 0 HG3 ARG A 39 9.400 6.236 2.709 1.00 52.31 H new ATOM 0 HD2 ARG A 39 11.438 6.824 3.641 1.00 5.43 H new ATOM 0 HD3 ARG A 39 10.784 8.396 3.226 1.00 5.43 H new ATOM 0 HE ARG A 39 9.954 7.802 5.877 1.00 73.11 H new ATOM 0 HH11 ARG A 39 12.851 8.673 4.029 1.00 35.30 H new ATOM 0 HH12 ARG A 39 13.708 9.266 5.456 1.00 35.30 H new ATOM 0 HH21 ARG A 39 11.095 8.510 7.685 1.00 54.13 H new ATOM 0 HH22 ARG A 39 12.723 9.174 7.505 1.00 54.13 H new ATOM 626 N GLU A 40 5.978 7.562 5.384 1.00 24.44 N ATOM 627 CA GLU A 40 5.511 7.101 6.702 1.00 33.12 C ATOM 628 C GLU A 40 4.103 6.494 6.629 1.00 30.23 C ATOM 629 O GLU A 40 3.778 5.570 7.373 1.00 73.42 O ATOM 630 CB GLU A 40 5.546 8.245 7.722 1.00 54.40 C ATOM 631 CG GLU A 40 6.910 8.916 7.875 1.00 3.20 C ATOM 632 CD GLU A 40 8.020 7.951 8.247 1.00 12.42 C ATOM 633 OE1 GLU A 40 8.137 7.598 9.435 1.00 60.44 O ATOM 634 OE2 GLU A 40 8.787 7.547 7.354 1.00 1.25 O ATOM 0 H GLU A 40 5.999 8.577 5.280 1.00 24.44 H new ATOM 0 HA GLU A 40 6.193 6.317 7.030 1.00 33.12 H new ATOM 0 HB2 GLU A 40 4.815 8.999 7.429 1.00 54.40 H new ATOM 0 HB3 GLU A 40 5.234 7.859 8.693 1.00 54.40 H new ATOM 0 HG2 GLU A 40 7.169 9.412 6.940 1.00 3.20 H new ATOM 0 HG3 GLU A 40 6.842 9.691 8.639 1.00 3.20 H new ATOM 641 N LEU A 41 3.284 7.017 5.710 1.00 43.35 N ATOM 642 CA LEU A 41 1.949 6.477 5.437 1.00 24.23 C ATOM 643 C LEU A 41 2.047 5.108 4.768 1.00 43.02 C ATOM 644 O LEU A 41 1.226 4.234 5.019 1.00 4.14 O ATOM 645 CB LEU A 41 1.173 7.439 4.529 1.00 45.43 C ATOM 646 CG LEU A 41 -0.260 7.031 4.176 1.00 22.51 C ATOM 647 CD1 LEU A 41 -1.180 7.116 5.387 1.00 51.12 C ATOM 648 CD2 LEU A 41 -0.783 7.885 3.032 1.00 13.03 C ATOM 0 H LEU A 41 3.528 7.824 5.136 1.00 43.35 H new ATOM 0 HA LEU A 41 1.422 6.366 6.385 1.00 24.23 H new ATOM 0 HB2 LEU A 41 1.142 8.415 5.012 1.00 45.43 H new ATOM 0 HB3 LEU A 41 1.733 7.560 3.601 1.00 45.43 H new ATOM 0 HG LEU A 41 -0.246 5.990 3.854 1.00 22.51 H new ATOM 0 HD11 LEU A 41 -2.189 6.819 5.099 1.00 51.12 H new ATOM 0 HD12 LEU A 41 -0.815 6.450 6.169 1.00 51.12 H new ATOM 0 HD13 LEU A 41 -1.196 8.140 5.761 1.00 51.12 H new ATOM 0 HD21 LEU A 41 -1.803 7.585 2.791 1.00 13.03 H new ATOM 0 HD22 LEU A 41 -0.774 8.934 3.327 1.00 13.03 H new ATOM 0 HD23 LEU A 41 -0.148 7.749 2.157 1.00 13.03 H new ATOM 660 N ALA A 42 3.086 4.930 3.948 1.00 55.41 N ATOM 661 CA ALA A 42 3.333 3.677 3.240 1.00 63.20 C ATOM 662 C ALA A 42 3.678 2.545 4.188 1.00 10.32 C ATOM 663 O ALA A 42 3.346 1.408 3.923 1.00 62.24 O ATOM 664 CB ALA A 42 4.443 3.855 2.233 1.00 32.52 C ATOM 0 H ALA A 42 3.779 5.654 3.758 1.00 55.41 H new ATOM 0 HA ALA A 42 2.410 3.410 2.725 1.00 63.20 H new ATOM 0 HB1 ALA A 42 4.617 2.913 1.713 1.00 32.52 H new ATOM 0 HB2 ALA A 42 4.160 4.622 1.512 1.00 32.52 H new ATOM 0 HB3 ALA A 42 5.355 4.159 2.747 1.00 32.52 H new ATOM 670 N LYS A 43 4.326 2.882 5.296 1.00 75.02 N ATOM 671 CA LYS A 43 4.675 1.912 6.333 1.00 3.13 C ATOM 672 C LYS A 43 3.430 1.427 7.087 1.00 3.12 C ATOM 673 O LYS A 43 3.375 0.277 7.517 1.00 50.21 O ATOM 674 CB LYS A 43 5.677 2.541 7.295 1.00 23.25 C ATOM 675 CG LYS A 43 6.976 2.941 6.621 1.00 52.12 C ATOM 676 CD LYS A 43 7.843 3.794 7.526 1.00 53.54 C ATOM 677 CE LYS A 43 9.120 4.226 6.824 1.00 23.53 C ATOM 678 NZ LYS A 43 10.007 3.074 6.521 1.00 44.03 N ATOM 0 H LYS A 43 4.626 3.835 5.504 1.00 75.02 H new ATOM 0 HA LYS A 43 5.126 1.040 5.859 1.00 3.13 H new ATOM 0 HB2 LYS A 43 5.227 3.421 7.755 1.00 23.25 H new ATOM 0 HB3 LYS A 43 5.893 1.836 8.098 1.00 23.25 H new ATOM 0 HG2 LYS A 43 7.525 2.045 6.331 1.00 52.12 H new ATOM 0 HG3 LYS A 43 6.756 3.490 5.706 1.00 52.12 H new ATOM 0 HD2 LYS A 43 7.284 4.675 7.843 1.00 53.54 H new ATOM 0 HD3 LYS A 43 8.093 3.234 8.427 1.00 53.54 H new ATOM 0 HE2 LYS A 43 8.867 4.742 5.898 1.00 23.53 H new ATOM 0 HE3 LYS A 43 9.654 4.940 7.451 1.00 23.53 H new ATOM 0 HZ1 LYS A 43 10.932 3.423 6.200 1.00 44.03 H new ATOM 0 HZ2 LYS A 43 10.133 2.498 7.378 1.00 44.03 H new ATOM 0 HZ3 LYS A 43 9.578 2.493 5.773 1.00 44.03 H new ATOM 692 N ARG A 44 2.425 2.309 7.211 1.00 61.12 N ATOM 693 CA ARG A 44 1.124 1.945 7.785 1.00 12.14 C ATOM 694 C ARG A 44 0.332 1.040 6.848 1.00 74.11 C ATOM 695 O ARG A 44 -0.325 0.104 7.300 1.00 44.23 O ATOM 696 CB ARG A 44 0.285 3.184 8.096 1.00 75.41 C ATOM 697 CG ARG A 44 0.784 3.994 9.274 1.00 12.44 C ATOM 698 CD ARG A 44 -0.252 5.020 9.690 1.00 72.03 C ATOM 699 NE ARG A 44 0.106 5.695 10.939 1.00 3.54 N ATOM 700 CZ ARG A 44 -0.674 5.732 12.029 1.00 53.32 C ATOM 701 NH1 ARG A 44 -1.834 5.086 12.056 1.00 42.41 N ATOM 702 NH2 ARG A 44 -0.282 6.410 13.100 1.00 25.23 N ATOM 0 H ARG A 44 2.492 3.284 6.919 1.00 61.12 H new ATOM 0 HA ARG A 44 1.334 1.409 8.710 1.00 12.14 H new ATOM 0 HB2 ARG A 44 0.262 3.824 7.214 1.00 75.41 H new ATOM 0 HB3 ARG A 44 -0.741 2.874 8.292 1.00 75.41 H new ATOM 0 HG2 ARG A 44 1.005 3.332 10.111 1.00 12.44 H new ATOM 0 HG3 ARG A 44 1.715 4.495 9.010 1.00 12.44 H new ATOM 0 HD2 ARG A 44 -0.365 5.761 8.898 1.00 72.03 H new ATOM 0 HD3 ARG A 44 -1.218 4.530 9.808 1.00 72.03 H new ATOM 0 HE ARG A 44 1.008 6.168 10.983 1.00 3.54 H new ATOM 0 HH11 ARG A 44 -2.141 4.554 11.242 1.00 42.41 H new ATOM 0 HH12 ARG A 44 -2.418 5.122 12.891 1.00 42.41 H new ATOM 0 HH21 ARG A 44 0.611 6.902 13.093 1.00 25.23 H new ATOM 0 HH22 ARG A 44 -0.874 6.439 13.930 1.00 25.23 H new ATOM 716 N THR A 45 0.415 1.322 5.545 1.00 25.42 N ATOM 717 CA THR A 45 -0.292 0.556 4.523 1.00 70.45 C ATOM 718 C THR A 45 0.361 -0.820 4.307 1.00 50.05 C ATOM 719 O THR A 45 -0.333 -1.793 4.064 1.00 62.13 O ATOM 720 CB THR A 45 -0.349 1.345 3.193 1.00 40.41 C ATOM 721 OG1 THR A 45 -0.775 2.687 3.454 1.00 50.25 O ATOM 722 CG2 THR A 45 -1.324 0.712 2.210 1.00 31.42 C ATOM 0 H THR A 45 0.975 2.088 5.172 1.00 25.42 H new ATOM 0 HA THR A 45 -1.311 0.392 4.873 1.00 70.45 H new ATOM 0 HB THR A 45 0.649 1.332 2.754 1.00 40.41 H new ATOM 0 HG1 THR A 45 -0.054 3.178 3.901 1.00 50.25 H new ATOM 0 HG21 THR A 45 -1.338 1.292 1.287 1.00 31.42 H new ATOM 0 HG22 THR A 45 -1.010 -0.309 1.992 1.00 31.42 H new ATOM 0 HG23 THR A 45 -2.323 0.699 2.646 1.00 31.42 H new ATOM 730 N LEU A 46 1.692 -0.898 4.441 1.00 54.41 N ATOM 731 CA LEU A 46 2.422 -2.177 4.376 1.00 71.32 C ATOM 732 C LEU A 46 2.087 -3.075 5.558 1.00 61.32 C ATOM 733 O LEU A 46 2.078 -4.290 5.421 1.00 25.02 O ATOM 734 CB LEU A 46 3.931 -1.953 4.342 1.00 11.52 C ATOM 735 CG LEU A 46 4.476 -1.320 3.071 1.00 53.45 C ATOM 736 CD1 LEU A 46 5.949 -1.046 3.237 1.00 42.04 C ATOM 737 CD2 LEU A 46 4.237 -2.214 1.868 1.00 21.23 C ATOM 0 H LEU A 46 2.290 -0.087 4.596 1.00 54.41 H new ATOM 0 HA LEU A 46 2.106 -2.667 3.455 1.00 71.32 H new ATOM 0 HB2 LEU A 46 4.205 -1.321 5.187 1.00 11.52 H new ATOM 0 HB3 LEU A 46 4.426 -2.913 4.489 1.00 11.52 H new ATOM 0 HG LEU A 46 3.950 -0.381 2.896 1.00 53.45 H new ATOM 0 HD11 LEU A 46 6.340 -0.592 2.326 1.00 42.04 H new ATOM 0 HD12 LEU A 46 6.100 -0.366 4.075 1.00 42.04 H new ATOM 0 HD13 LEU A 46 6.474 -1.982 3.430 1.00 42.04 H new ATOM 0 HD21 LEU A 46 4.637 -1.736 0.974 1.00 21.23 H new ATOM 0 HD22 LEU A 46 4.735 -3.171 2.021 1.00 21.23 H new ATOM 0 HD23 LEU A 46 3.167 -2.378 1.744 1.00 21.23 H new ATOM 749 N ALA A 47 1.803 -2.459 6.709 1.00 14.24 N ATOM 750 CA ALA A 47 1.355 -3.179 7.900 1.00 5.43 C ATOM 751 C ALA A 47 -0.066 -3.722 7.730 1.00 25.12 C ATOM 752 O ALA A 47 -0.469 -4.643 8.436 1.00 71.35 O ATOM 753 CB ALA A 47 1.432 -2.271 9.116 1.00 12.12 C ATOM 0 H ALA A 47 1.877 -1.450 6.839 1.00 14.24 H new ATOM 0 HA ALA A 47 2.018 -4.032 8.046 1.00 5.43 H new ATOM 0 HB1 ALA A 47 1.096 -2.816 9.999 1.00 12.12 H new ATOM 0 HB2 ALA A 47 2.462 -1.944 9.261 1.00 12.12 H new ATOM 0 HB3 ALA A 47 0.793 -1.401 8.962 1.00 12.12 H new ATOM 759 N LYS A 48 -0.818 -3.146 6.789 1.00 41.20 N ATOM 760 CA LYS A 48 -2.163 -3.614 6.476 1.00 53.41 C ATOM 761 C LYS A 48 -2.121 -4.827 5.546 1.00 62.43 C ATOM 762 O LYS A 48 -2.880 -5.768 5.738 1.00 1.24 O ATOM 763 CB LYS A 48 -2.992 -2.507 5.811 1.00 70.42 C ATOM 764 CG LYS A 48 -3.181 -1.236 6.631 1.00 23.25 C ATOM 765 CD LYS A 48 -4.110 -1.420 7.829 1.00 24.33 C ATOM 766 CE LYS A 48 -3.350 -1.694 9.123 1.00 12.11 C ATOM 767 NZ LYS A 48 -2.429 -0.583 9.488 1.00 53.42 N ATOM 0 H LYS A 48 -0.512 -2.350 6.229 1.00 41.20 H new ATOM 0 HA LYS A 48 -2.630 -3.898 7.419 1.00 53.41 H new ATOM 0 HB2 LYS A 48 -2.517 -2.240 4.867 1.00 70.42 H new ATOM 0 HB3 LYS A 48 -3.975 -2.911 5.570 1.00 70.42 H new ATOM 0 HG2 LYS A 48 -2.209 -0.892 6.984 1.00 23.25 H new ATOM 0 HG3 LYS A 48 -3.581 -0.453 5.987 1.00 23.25 H new ATOM 0 HD2 LYS A 48 -4.720 -0.525 7.952 1.00 24.33 H new ATOM 0 HD3 LYS A 48 -4.793 -2.246 7.631 1.00 24.33 H new ATOM 0 HE2 LYS A 48 -4.062 -1.852 9.933 1.00 12.11 H new ATOM 0 HE3 LYS A 48 -2.778 -2.616 9.017 1.00 12.11 H new ATOM 0 HZ1 LYS A 48 -2.172 -0.661 10.493 1.00 53.42 H new ATOM 0 HZ2 LYS A 48 -1.569 -0.639 8.905 1.00 53.42 H new ATOM 0 HZ3 LYS A 48 -2.901 0.328 9.321 1.00 53.42 H new ATOM 781 N ILE A 49 -1.220 -4.807 4.551 1.00 32.31 N ATOM 782 CA ILE A 49 -1.201 -5.850 3.512 1.00 71.43 C ATOM 783 C ILE A 49 -0.303 -7.042 3.899 1.00 60.51 C ATOM 784 O ILE A 49 -0.390 -8.108 3.285 1.00 43.52 O ATOM 785 CB ILE A 49 -0.748 -5.320 2.119 1.00 4.20 C ATOM 786 CG1 ILE A 49 -1.170 -3.872 1.878 1.00 4.33 C ATOM 787 CG2 ILE A 49 -1.352 -6.178 1.025 1.00 14.54 C ATOM 788 CD1 ILE A 49 -0.434 -3.227 0.721 1.00 13.22 C ATOM 0 H ILE A 49 -0.503 -4.089 4.444 1.00 32.31 H new ATOM 0 HA ILE A 49 -2.237 -6.182 3.437 1.00 71.43 H new ATOM 0 HB ILE A 49 0.341 -5.367 2.102 1.00 4.20 H new ATOM 0 HG12 ILE A 49 -2.242 -3.839 1.683 1.00 4.33 H new ATOM 0 HG13 ILE A 49 -0.992 -3.292 2.783 1.00 4.33 H new ATOM 0 HG21 ILE A 49 -1.033 -5.805 0.052 1.00 14.54 H new ATOM 0 HG22 ILE A 49 -1.019 -7.209 1.145 1.00 14.54 H new ATOM 0 HG23 ILE A 49 -2.439 -6.139 1.090 1.00 14.54 H new ATOM 0 HD11 ILE A 49 -0.777 -2.200 0.599 1.00 13.22 H new ATOM 0 HD12 ILE A 49 0.637 -3.231 0.924 1.00 13.22 H new ATOM 0 HD13 ILE A 49 -0.632 -3.786 -0.193 1.00 13.22 H new ATOM 800 N ALA A 50 0.567 -6.858 4.903 1.00 71.14 N ATOM 801 CA ALA A 50 1.397 -7.954 5.436 1.00 52.53 C ATOM 802 C ALA A 50 0.585 -9.190 5.918 1.00 10.31 C ATOM 803 O ALA A 50 0.956 -10.306 5.552 1.00 24.41 O ATOM 804 CB ALA A 50 2.324 -7.446 6.535 1.00 11.45 C ATOM 0 H ALA A 50 0.716 -5.960 5.364 1.00 71.14 H new ATOM 0 HA ALA A 50 1.996 -8.308 4.596 1.00 52.53 H new ATOM 0 HB1 ALA A 50 2.927 -8.272 6.913 1.00 11.45 H new ATOM 0 HB2 ALA A 50 2.979 -6.674 6.131 1.00 11.45 H new ATOM 0 HB3 ALA A 50 1.730 -7.028 7.348 1.00 11.45 H new ATOM 810 N PRO A 51 -0.521 -9.062 6.730 1.00 14.45 N ATOM 811 CA PRO A 51 -1.351 -10.221 7.073 1.00 1.55 C ATOM 812 C PRO A 51 -2.400 -10.571 6.004 1.00 14.14 C ATOM 813 O PRO A 51 -3.177 -11.514 6.184 1.00 3.13 O ATOM 814 CB PRO A 51 -2.054 -9.819 8.377 1.00 42.50 C ATOM 815 CG PRO A 51 -1.664 -8.404 8.660 1.00 31.23 C ATOM 816 CD PRO A 51 -1.014 -7.859 7.427 1.00 22.21 C ATOM 0 HA PRO A 51 -0.730 -11.113 7.159 1.00 1.55 H new ATOM 0 HB2 PRO A 51 -3.136 -9.909 8.277 1.00 42.50 H new ATOM 0 HB3 PRO A 51 -1.754 -10.474 9.195 1.00 42.50 H new ATOM 0 HG2 PRO A 51 -2.539 -7.811 8.925 1.00 31.23 H new ATOM 0 HG3 PRO A 51 -0.979 -8.358 9.507 1.00 31.23 H new ATOM 0 HD2 PRO A 51 -1.723 -7.303 6.813 1.00 22.21 H new ATOM 0 HD3 PRO A 51 -0.200 -7.176 7.672 1.00 22.21 H new ATOM 824 N LEU A 52 -2.427 -9.816 4.902 1.00 23.10 N ATOM 825 CA LEU A 52 -3.336 -10.099 3.796 1.00 45.40 C ATOM 826 C LEU A 52 -2.704 -11.092 2.832 1.00 24.15 C ATOM 827 O LEU A 52 -1.484 -11.253 2.796 1.00 20.24 O ATOM 828 CB LEU A 52 -3.692 -8.838 3.000 1.00 13.00 C ATOM 829 CG LEU A 52 -4.450 -7.738 3.738 1.00 21.53 C ATOM 830 CD1 LEU A 52 -4.715 -6.580 2.791 1.00 42.51 C ATOM 831 CD2 LEU A 52 -5.755 -8.259 4.314 1.00 30.24 C ATOM 0 H LEU A 52 -1.828 -9.004 4.755 1.00 23.10 H new ATOM 0 HA LEU A 52 -4.243 -10.508 4.240 1.00 45.40 H new ATOM 0 HB2 LEU A 52 -2.767 -8.410 2.614 1.00 13.00 H new ATOM 0 HB3 LEU A 52 -4.288 -9.139 2.139 1.00 13.00 H new ATOM 0 HG LEU A 52 -3.836 -7.393 4.570 1.00 21.53 H new ATOM 0 HD11 LEU A 52 -5.256 -5.795 3.319 1.00 42.51 H new ATOM 0 HD12 LEU A 52 -3.767 -6.185 2.426 1.00 42.51 H new ATOM 0 HD13 LEU A 52 -5.312 -6.929 1.948 1.00 42.51 H new ATOM 0 HD21 LEU A 52 -6.271 -7.452 4.833 1.00 30.24 H new ATOM 0 HD22 LEU A 52 -6.385 -8.633 3.507 1.00 30.24 H new ATOM 0 HD23 LEU A 52 -5.546 -9.067 5.015 1.00 30.24 H new ATOM 843 N THR A 53 -3.547 -11.759 2.071 1.00 12.04 N ATOM 844 CA THR A 53 -3.100 -12.573 0.958 1.00 73.01 C ATOM 845 C THR A 53 -3.343 -11.801 -0.347 1.00 72.41 C ATOM 846 O THR A 53 -4.166 -10.883 -0.379 1.00 33.12 O ATOM 847 CB THR A 53 -3.815 -13.962 0.964 1.00 14.20 C ATOM 848 OG1 THR A 53 -3.400 -14.764 -0.145 1.00 53.31 O ATOM 849 CG2 THR A 53 -5.333 -13.843 0.951 1.00 14.14 C ATOM 0 H THR A 53 -4.558 -11.753 2.205 1.00 12.04 H new ATOM 0 HA THR A 53 -2.033 -12.775 1.048 1.00 73.01 H new ATOM 0 HB THR A 53 -3.520 -14.443 1.897 1.00 14.20 H new ATOM 0 HG1 THR A 53 -3.862 -15.628 -0.115 1.00 53.31 H new ATOM 0 HG21 THR A 53 -5.776 -14.839 0.956 1.00 14.14 H new ATOM 0 HG22 THR A 53 -5.663 -13.295 1.834 1.00 14.14 H new ATOM 0 HG23 THR A 53 -5.649 -13.310 0.054 1.00 14.14 H new ATOM 857 N GLU A 54 -2.628 -12.155 -1.417 1.00 74.32 N ATOM 858 CA GLU A 54 -2.801 -11.472 -2.703 1.00 63.43 C ATOM 859 C GLU A 54 -3.919 -12.112 -3.517 1.00 30.24 C ATOM 860 O GLU A 54 -4.276 -11.623 -4.586 1.00 64.44 O ATOM 861 CB GLU A 54 -1.494 -11.397 -3.500 1.00 21.31 C ATOM 862 CG GLU A 54 -0.670 -12.664 -3.513 1.00 4.40 C ATOM 863 CD GLU A 54 0.750 -12.399 -3.954 1.00 12.43 C ATOM 864 OE1 GLU A 54 1.567 -11.988 -3.102 1.00 73.41 O ATOM 865 OE2 GLU A 54 1.055 -12.585 -5.143 1.00 4.34 O ATOM 0 H GLU A 54 -1.932 -12.901 -1.421 1.00 74.32 H new ATOM 0 HA GLU A 54 -3.092 -10.444 -2.485 1.00 63.43 H new ATOM 0 HB2 GLU A 54 -1.731 -11.127 -4.529 1.00 21.31 H new ATOM 0 HB3 GLU A 54 -0.884 -10.591 -3.091 1.00 21.31 H new ATOM 0 HG2 GLU A 54 -0.666 -13.106 -2.517 1.00 4.40 H new ATOM 0 HG3 GLU A 54 -1.130 -13.391 -4.182 1.00 4.40 H new ATOM 872 N ASN A 55 -4.467 -13.203 -2.983 1.00 33.42 N ATOM 873 CA ASN A 55 -5.717 -13.772 -3.469 1.00 44.50 C ATOM 874 C ASN A 55 -6.880 -12.825 -3.127 1.00 5.13 C ATOM 875 O ASN A 55 -7.717 -12.523 -3.978 1.00 55.12 O ATOM 876 CB ASN A 55 -5.928 -15.158 -2.832 1.00 33.31 C ATOM 877 CG ASN A 55 -7.170 -15.880 -3.328 1.00 32.43 C ATOM 878 OD1 ASN A 55 -8.239 -15.791 -2.724 1.00 31.01 O ATOM 879 ND2 ASN A 55 -7.037 -16.600 -4.428 1.00 4.42 N ATOM 0 H ASN A 55 -4.055 -13.714 -2.202 1.00 33.42 H new ATOM 0 HA ASN A 55 -5.678 -13.891 -4.552 1.00 44.50 H new ATOM 0 HB2 ASN A 55 -5.054 -15.777 -3.035 1.00 33.31 H new ATOM 0 HB3 ASN A 55 -5.994 -15.044 -1.750 1.00 33.31 H new ATOM 0 HD21 ASN A 55 -7.837 -17.107 -4.805 1.00 4.42 H new ATOM 0 HD22 ASN A 55 -6.134 -16.648 -4.900 1.00 4.42 H new ATOM 886 N GLU A 56 -6.887 -12.334 -1.882 1.00 63.33 N ATOM 887 CA GLU A 56 -7.895 -11.389 -1.424 1.00 54.22 C ATOM 888 C GLU A 56 -7.607 -9.985 -1.957 1.00 41.21 C ATOM 889 O GLU A 56 -8.534 -9.256 -2.282 1.00 74.12 O ATOM 890 CB GLU A 56 -7.961 -11.375 0.106 1.00 11.54 C ATOM 891 CG GLU A 56 -9.184 -10.654 0.642 1.00 32.20 C ATOM 892 CD GLU A 56 -9.194 -10.528 2.147 1.00 12.34 C ATOM 893 OE1 GLU A 56 -9.658 -11.461 2.828 1.00 74.15 O ATOM 894 OE2 GLU A 56 -8.755 -9.487 2.662 1.00 23.21 O ATOM 0 H GLU A 56 -6.197 -12.582 -1.173 1.00 63.33 H new ATOM 0 HA GLU A 56 -8.862 -11.710 -1.812 1.00 54.22 H new ATOM 0 HB2 GLU A 56 -7.962 -12.401 0.473 1.00 11.54 H new ATOM 0 HB3 GLU A 56 -7.064 -10.897 0.498 1.00 11.54 H new ATOM 0 HG2 GLU A 56 -9.232 -9.658 0.201 1.00 32.20 H new ATOM 0 HG3 GLU A 56 -10.080 -11.187 0.323 1.00 32.20 H new ATOM 901 N TYR A 57 -6.313 -9.636 -2.085 1.00 55.52 N ATOM 902 CA TYR A 57 -5.902 -8.320 -2.587 1.00 43.13 C ATOM 903 C TYR A 57 -6.272 -8.156 -4.071 1.00 71.25 C ATOM 904 O TYR A 57 -6.463 -7.047 -4.528 1.00 72.14 O ATOM 905 CB TYR A 57 -4.388 -8.072 -2.362 1.00 55.15 C ATOM 906 CG TYR A 57 -3.951 -6.643 -2.656 1.00 72.33 C ATOM 907 CD1 TYR A 57 -4.064 -5.645 -1.696 1.00 32.05 C ATOM 908 CD2 TYR A 57 -3.475 -6.286 -3.914 1.00 14.31 C ATOM 909 CE1 TYR A 57 -3.720 -4.336 -1.985 1.00 41.22 C ATOM 910 CE2 TYR A 57 -3.119 -4.989 -4.205 1.00 4.21 C ATOM 911 CZ TYR A 57 -3.249 -4.017 -3.244 1.00 41.24 C ATOM 912 OH TYR A 57 -2.916 -2.720 -3.541 1.00 24.35 O ATOM 0 H TYR A 57 -5.536 -10.252 -1.846 1.00 55.52 H new ATOM 0 HA TYR A 57 -6.446 -7.567 -2.017 1.00 43.13 H new ATOM 0 HB2 TYR A 57 -4.139 -8.313 -1.329 1.00 55.15 H new ATOM 0 HB3 TYR A 57 -3.819 -8.754 -2.994 1.00 55.15 H new ATOM 0 HD1 TYR A 57 -4.426 -5.894 -0.709 1.00 32.05 H new ATOM 0 HD2 TYR A 57 -3.383 -7.043 -4.678 1.00 14.31 H new ATOM 0 HE1 TYR A 57 -3.819 -3.569 -1.231 1.00 41.22 H new ATOM 0 HE2 TYR A 57 -2.739 -4.737 -5.184 1.00 4.21 H new ATOM 0 HH TYR A 57 -2.601 -2.667 -4.468 1.00 24.35 H new ATOM 922 N ALA A 58 -6.398 -9.259 -4.811 1.00 55.44 N ATOM 923 CA ALA A 58 -6.867 -9.197 -6.197 1.00 41.54 C ATOM 924 C ALA A 58 -8.346 -8.778 -6.267 1.00 33.44 C ATOM 925 O ALA A 58 -8.737 -8.009 -7.142 1.00 64.24 O ATOM 926 CB ALA A 58 -6.659 -10.535 -6.882 1.00 33.10 C ATOM 0 H ALA A 58 -6.184 -10.199 -4.478 1.00 55.44 H new ATOM 0 HA ALA A 58 -6.282 -8.440 -6.719 1.00 41.54 H new ATOM 0 HB1 ALA A 58 -7.012 -10.475 -7.912 1.00 33.10 H new ATOM 0 HB2 ALA A 58 -5.598 -10.786 -6.876 1.00 33.10 H new ATOM 0 HB3 ALA A 58 -7.217 -11.306 -6.351 1.00 33.10 H new ATOM 932 N GLU A 59 -9.146 -9.268 -5.315 1.00 11.33 N ATOM 933 CA GLU A 59 -10.570 -8.936 -5.230 1.00 64.24 C ATOM 934 C GLU A 59 -10.814 -7.562 -4.579 1.00 2.31 C ATOM 935 O GLU A 59 -11.882 -6.978 -4.746 1.00 62.40 O ATOM 936 CB GLU A 59 -11.307 -10.030 -4.463 1.00 52.43 C ATOM 937 CG GLU A 59 -11.356 -11.354 -5.204 1.00 35.43 C ATOM 938 CD GLU A 59 -11.947 -12.460 -4.366 1.00 54.21 C ATOM 939 OE1 GLU A 59 -13.176 -12.478 -4.179 1.00 71.21 O ATOM 940 OE2 GLU A 59 -11.181 -13.292 -3.853 1.00 0.01 O ATOM 0 H GLU A 59 -8.825 -9.904 -4.584 1.00 11.33 H new ATOM 0 HA GLU A 59 -10.958 -8.876 -6.247 1.00 64.24 H new ATOM 0 HB2 GLU A 59 -10.821 -10.179 -3.499 1.00 52.43 H new ATOM 0 HB3 GLU A 59 -12.325 -9.698 -4.259 1.00 52.43 H new ATOM 0 HG2 GLU A 59 -11.945 -11.237 -6.114 1.00 35.43 H new ATOM 0 HG3 GLU A 59 -10.348 -11.633 -5.511 1.00 35.43 H new ATOM 947 N LEU A 60 -9.825 -7.065 -3.835 1.00 63.33 N ATOM 948 CA LEU A 60 -9.872 -5.718 -3.270 1.00 73.53 C ATOM 949 C LEU A 60 -9.397 -4.705 -4.306 1.00 65.15 C ATOM 950 O LEU A 60 -10.196 -3.917 -4.819 1.00 64.10 O ATOM 951 CB LEU A 60 -8.991 -5.627 -2.011 1.00 72.42 C ATOM 952 CG LEU A 60 -9.381 -6.547 -0.852 1.00 21.31 C ATOM 953 CD1 LEU A 60 -8.324 -6.504 0.238 1.00 0.12 C ATOM 954 CD2 LEU A 60 -10.733 -6.153 -0.289 1.00 21.40 C ATOM 0 H LEU A 60 -8.975 -7.581 -3.609 1.00 63.33 H new ATOM 0 HA LEU A 60 -10.902 -5.495 -2.991 1.00 73.53 H new ATOM 0 HB2 LEU A 60 -7.962 -5.849 -2.295 1.00 72.42 H new ATOM 0 HB3 LEU A 60 -9.008 -4.598 -1.653 1.00 72.42 H new ATOM 0 HG LEU A 60 -9.449 -7.566 -1.232 1.00 21.31 H new ATOM 0 HD11 LEU A 60 -8.617 -7.164 1.055 1.00 0.12 H new ATOM 0 HD12 LEU A 60 -7.368 -6.833 -0.169 1.00 0.12 H new ATOM 0 HD13 LEU A 60 -8.228 -5.485 0.612 1.00 0.12 H new ATOM 0 HD21 LEU A 60 -10.993 -6.819 0.534 1.00 21.40 H new ATOM 0 HD22 LEU A 60 -10.691 -5.126 0.075 1.00 21.40 H new ATOM 0 HD23 LEU A 60 -11.489 -6.230 -1.070 1.00 21.40 H new ATOM 966 N ALA A 61 -8.088 -4.788 -4.612 1.00 13.14 N ATOM 967 CA ALA A 61 -7.383 -3.939 -5.579 1.00 32.30 C ATOM 968 C ALA A 61 -7.587 -2.451 -5.272 1.00 23.32 C ATOM 969 O ALA A 61 -7.360 -2.007 -4.140 1.00 64.23 O ATOM 970 CB ALA A 61 -7.781 -4.315 -7.013 1.00 31.25 C ATOM 0 H ALA A 61 -7.474 -5.475 -4.174 1.00 13.14 H new ATOM 0 HA ALA A 61 -6.312 -4.119 -5.487 1.00 32.30 H new ATOM 0 HB1 ALA A 61 -7.249 -3.676 -7.718 1.00 31.25 H new ATOM 0 HB2 ALA A 61 -7.522 -5.357 -7.201 1.00 31.25 H new ATOM 0 HB3 ALA A 61 -8.855 -4.180 -7.140 1.00 31.25 H new ATOM 976 N ILE A 62 -8.015 -1.688 -6.267 1.00 62.42 N ATOM 977 CA ILE A 62 -8.342 -0.296 -6.066 1.00 40.13 C ATOM 978 C ILE A 62 -9.857 -0.184 -5.924 1.00 62.10 C ATOM 979 O ILE A 62 -10.592 -0.186 -6.911 1.00 14.02 O ATOM 980 CB ILE A 62 -7.797 0.591 -7.227 1.00 44.11 C ATOM 981 CG1 ILE A 62 -6.277 0.368 -7.418 1.00 11.13 C ATOM 982 CG2 ILE A 62 -8.084 2.069 -6.991 1.00 63.14 C ATOM 983 CD1 ILE A 62 -5.434 0.570 -6.166 1.00 62.41 C ATOM 0 H ILE A 62 -8.142 -2.017 -7.224 1.00 62.42 H new ATOM 0 HA ILE A 62 -7.864 0.073 -5.159 1.00 40.13 H new ATOM 0 HB ILE A 62 -8.317 0.290 -8.136 1.00 44.11 H new ATOM 0 HG12 ILE A 62 -6.117 -0.646 -7.786 1.00 11.13 H new ATOM 0 HG13 ILE A 62 -5.920 1.048 -8.192 1.00 11.13 H new ATOM 0 HG21 ILE A 62 -7.689 2.654 -7.822 1.00 63.14 H new ATOM 0 HG22 ILE A 62 -9.161 2.224 -6.918 1.00 63.14 H new ATOM 0 HG23 ILE A 62 -7.608 2.388 -6.064 1.00 63.14 H new ATOM 0 HD11 ILE A 62 -4.385 0.391 -6.401 1.00 62.41 H new ATOM 0 HD12 ILE A 62 -5.556 1.592 -5.806 1.00 62.41 H new ATOM 0 HD13 ILE A 62 -5.757 -0.128 -5.394 1.00 62.41 H new ATOM 995 N PHE A 63 -10.310 -0.179 -4.678 1.00 64.52 N ATOM 996 CA PHE A 63 -11.739 -0.158 -4.370 1.00 1.44 C ATOM 997 C PHE A 63 -12.178 1.218 -3.858 1.00 25.05 C ATOM 998 O PHE A 63 -13.368 1.476 -3.673 1.00 65.44 O ATOM 999 CB PHE A 63 -12.093 -1.278 -3.362 1.00 75.23 C ATOM 1000 CG PHE A 63 -11.353 -1.233 -2.039 1.00 32.25 C ATOM 1001 CD1 PHE A 63 -10.118 -1.853 -1.894 1.00 71.02 C ATOM 1002 CD2 PHE A 63 -11.907 -0.594 -0.937 1.00 45.43 C ATOM 1003 CE1 PHE A 63 -9.452 -1.825 -0.686 1.00 74.22 C ATOM 1004 CE2 PHE A 63 -11.243 -0.566 0.272 1.00 55.34 C ATOM 1005 CZ PHE A 63 -10.017 -1.186 0.399 1.00 75.30 C ATOM 0 H PHE A 63 -9.706 -0.189 -3.856 1.00 64.52 H new ATOM 0 HA PHE A 63 -12.289 -0.348 -5.292 1.00 1.44 H new ATOM 0 HB2 PHE A 63 -13.163 -1.234 -3.160 1.00 75.23 H new ATOM 0 HB3 PHE A 63 -11.897 -2.241 -3.834 1.00 75.23 H new ATOM 0 HD1 PHE A 63 -9.674 -2.363 -2.737 1.00 71.02 H new ATOM 0 HD2 PHE A 63 -12.870 -0.113 -1.028 1.00 45.43 H new ATOM 0 HE1 PHE A 63 -8.488 -2.303 -0.589 1.00 74.22 H new ATOM 0 HE2 PHE A 63 -11.683 -0.059 1.118 1.00 55.34 H new ATOM 0 HZ PHE A 63 -9.500 -1.171 1.347 1.00 75.30 H new ATOM 1015 N ALA A 64 -11.201 2.085 -3.635 1.00 4.33 N ATOM 1016 CA ALA A 64 -11.435 3.444 -3.181 1.00 71.35 C ATOM 1017 C ALA A 64 -10.526 4.384 -3.965 1.00 72.45 C ATOM 1018 O ALA A 64 -9.888 3.942 -4.922 1.00 3.24 O ATOM 1019 CB ALA A 64 -11.197 3.553 -1.673 1.00 50.33 C ATOM 0 H ALA A 64 -10.215 1.861 -3.766 1.00 4.33 H new ATOM 0 HA ALA A 64 -12.472 3.726 -3.361 1.00 71.35 H new ATOM 0 HB1 ALA A 64 -11.377 4.578 -1.349 1.00 50.33 H new ATOM 0 HB2 ALA A 64 -11.877 2.882 -1.148 1.00 50.33 H new ATOM 0 HB3 ALA A 64 -10.167 3.276 -1.446 1.00 50.33 H new ATOM 1025 N ALA A 65 -10.505 5.675 -3.566 1.00 51.00 N ATOM 1026 CA ALA A 65 -9.764 6.764 -4.253 1.00 41.54 C ATOM 1027 C ALA A 65 -10.357 7.073 -5.638 1.00 24.01 C ATOM 1028 O ALA A 65 -9.725 7.719 -6.476 1.00 32.31 O ATOM 1029 CB ALA A 65 -8.260 6.477 -4.338 1.00 4.21 C ATOM 0 H ALA A 65 -11.011 5.999 -2.742 1.00 51.00 H new ATOM 0 HA ALA A 65 -9.884 7.657 -3.640 1.00 41.54 H new ATOM 0 HB1 ALA A 65 -7.761 7.301 -4.848 1.00 4.21 H new ATOM 0 HB2 ALA A 65 -7.852 6.372 -3.333 1.00 4.21 H new ATOM 0 HB3 ALA A 65 -8.097 5.554 -4.894 1.00 4.21 H new