USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=11 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 160:sc= 0.399 USER MOD Set 1.2: A 34 MET CE :methyl -161:sc= -0.58 (180deg=-0.701) USER MOD Single : A 5 THR OG1 : rot -98:sc= 0.185 USER MOD Single : A 9 THR OG1 : rot -74:sc= -0.171 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0.0914 (180deg=0.0156) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.606 X(o=-0.61,f=-0.25) USER MOD Single : A 28 ASN : amide:sc= 0.962 K(o=0.96,f=0) USER MOD Single : A 38 MET CE :methyl -117:sc= 0 (180deg=-1.2) USER MOD Single : A 43 LYS NZ :NH3+ 150:sc= 0.62 (180deg=0.218) USER MOD Single : A 45 THR OG1 : rot 73:sc= 0.735 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.015 USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot -86:sc= -0.309 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -9.884 -0.199 4.491 1.00 13.14 N ATOM 64 CA LEU A 4 -8.865 0.838 4.423 1.00 12.24 C ATOM 65 C LEU A 4 -9.503 2.210 4.308 1.00 5.15 C ATOM 66 O LEU A 4 -10.646 2.333 3.860 1.00 32.41 O ATOM 67 CB LEU A 4 -7.936 0.596 3.229 1.00 52.30 C ATOM 68 CG LEU A 4 -7.040 -0.635 3.348 1.00 73.43 C ATOM 69 CD1 LEU A 4 -6.284 -0.884 2.058 1.00 0.41 C ATOM 70 CD2 LEU A 4 -6.066 -0.459 4.491 1.00 52.32 C ATOM 0 HA LEU A 4 -8.280 0.800 5.342 1.00 12.24 H new ATOM 0 HB2 LEU A 4 -8.543 0.499 2.329 1.00 52.30 H new ATOM 0 HB3 LEU A 4 -7.305 1.475 3.095 1.00 52.30 H new ATOM 0 HG LEU A 4 -7.674 -1.499 3.545 1.00 73.43 H new ATOM 0 HD11 LEU A 4 -5.654 -1.766 2.170 1.00 0.41 H new ATOM 0 HD12 LEU A 4 -6.993 -1.046 1.246 1.00 0.41 H new ATOM 0 HD13 LEU A 4 -5.661 -0.020 1.829 1.00 0.41 H new ATOM 0 HD21 LEU A 4 -5.432 -1.342 4.568 1.00 52.32 H new ATOM 0 HD22 LEU A 4 -5.446 0.419 4.309 1.00 52.32 H new ATOM 0 HD23 LEU A 4 -6.617 -0.327 5.422 1.00 52.32 H new ATOM 82 N THR A 5 -8.770 3.235 4.729 1.00 24.13 N ATOM 83 CA THR A 5 -9.203 4.607 4.538 1.00 40.04 C ATOM 84 C THR A 5 -8.699 5.106 3.174 1.00 3.03 C ATOM 85 O THR A 5 -7.903 4.418 2.519 1.00 44.31 O ATOM 86 CB THR A 5 -8.746 5.526 5.714 1.00 0.23 C ATOM 87 OG1 THR A 5 -9.388 6.805 5.632 1.00 62.03 O ATOM 88 CG2 THR A 5 -7.235 5.727 5.751 1.00 70.23 C ATOM 0 H THR A 5 -7.873 3.138 5.205 1.00 24.13 H new ATOM 0 HA THR A 5 -10.292 4.645 4.541 1.00 40.04 H new ATOM 0 HB THR A 5 -9.038 5.017 6.633 1.00 0.23 H new ATOM 0 HG1 THR A 5 -8.783 7.448 5.206 1.00 62.03 H new ATOM 0 HG21 THR A 5 -6.974 6.374 6.589 1.00 70.23 H new ATOM 0 HG22 THR A 5 -6.742 4.762 5.871 1.00 70.23 H new ATOM 0 HG23 THR A 5 -6.906 6.189 4.820 1.00 70.23 H new ATOM 96 N ILE A 6 -9.167 6.285 2.749 1.00 72.33 N ATOM 97 CA ILE A 6 -8.907 6.812 1.401 1.00 51.22 C ATOM 98 C ILE A 6 -7.418 7.141 1.211 1.00 22.14 C ATOM 99 O ILE A 6 -6.890 6.999 0.116 1.00 10.14 O ATOM 100 CB ILE A 6 -9.778 8.078 1.116 1.00 43.10 C ATOM 101 CG1 ILE A 6 -11.259 7.851 1.508 1.00 23.24 C ATOM 102 CG2 ILE A 6 -9.683 8.506 -0.351 1.00 22.52 C ATOM 103 CD1 ILE A 6 -11.939 6.684 0.810 1.00 1.11 C ATOM 0 H ILE A 6 -9.737 6.902 3.328 1.00 72.33 H new ATOM 0 HA ILE A 6 -9.181 6.035 0.688 1.00 51.22 H new ATOM 0 HB ILE A 6 -9.379 8.881 1.736 1.00 43.10 H new ATOM 0 HG12 ILE A 6 -11.313 7.692 2.585 1.00 23.24 H new ATOM 0 HG13 ILE A 6 -11.820 8.760 1.292 1.00 23.24 H new ATOM 0 HG21 ILE A 6 -10.301 9.389 -0.513 1.00 22.52 H new ATOM 0 HG22 ILE A 6 -8.647 8.738 -0.596 1.00 22.52 H new ATOM 0 HG23 ILE A 6 -10.034 7.695 -0.990 1.00 22.52 H new ATOM 0 HD11 ILE A 6 -12.971 6.608 1.151 1.00 1.11 H new ATOM 0 HD12 ILE A 6 -11.924 6.846 -0.268 1.00 1.11 H new ATOM 0 HD13 ILE A 6 -11.410 5.761 1.046 1.00 1.11 H new ATOM 115 N GLU A 7 -6.755 7.531 2.304 1.00 13.41 N ATOM 116 CA GLU A 7 -5.323 7.837 2.308 1.00 1.43 C ATOM 117 C GLU A 7 -4.480 6.609 1.948 1.00 64.44 C ATOM 118 O GLU A 7 -3.637 6.679 1.054 1.00 11.12 O ATOM 119 CB GLU A 7 -4.868 8.363 3.680 1.00 13.25 C ATOM 120 CG GLU A 7 -5.561 9.640 4.149 1.00 42.23 C ATOM 121 CD GLU A 7 -6.829 9.400 4.952 1.00 33.41 C ATOM 122 OE1 GLU A 7 -7.906 9.247 4.348 1.00 51.04 O ATOM 123 OE2 GLU A 7 -6.750 9.373 6.192 1.00 65.23 O ATOM 0 H GLU A 7 -7.200 7.644 3.215 1.00 13.41 H new ATOM 0 HA GLU A 7 -5.171 8.608 1.553 1.00 1.43 H new ATOM 0 HB2 GLU A 7 -5.035 7.584 4.424 1.00 13.25 H new ATOM 0 HB3 GLU A 7 -3.794 8.544 3.644 1.00 13.25 H new ATOM 0 HG2 GLU A 7 -4.863 10.217 4.756 1.00 42.23 H new ATOM 0 HG3 GLU A 7 -5.805 10.249 3.278 1.00 42.23 H new ATOM 130 N GLU A 8 -4.757 5.481 2.626 1.00 60.11 N ATOM 131 CA GLU A 8 -3.988 4.231 2.473 1.00 70.24 C ATOM 132 C GLU A 8 -4.150 3.630 1.076 1.00 60.41 C ATOM 133 O GLU A 8 -3.187 3.146 0.481 1.00 75.11 O ATOM 134 CB GLU A 8 -4.429 3.214 3.530 1.00 74.13 C ATOM 135 CG GLU A 8 -4.217 3.707 4.945 1.00 74.52 C ATOM 136 CD GLU A 8 -4.746 2.748 5.988 1.00 61.22 C ATOM 137 OE1 GLU A 8 -5.984 2.574 6.070 1.00 40.11 O ATOM 138 OE2 GLU A 8 -3.931 2.196 6.750 1.00 11.40 O ATOM 0 H GLU A 8 -5.522 5.409 3.297 1.00 60.11 H new ATOM 0 HA GLU A 8 -2.934 4.473 2.611 1.00 70.24 H new ATOM 0 HB2 GLU A 8 -5.484 2.982 3.386 1.00 74.13 H new ATOM 0 HB3 GLU A 8 -3.876 2.286 3.387 1.00 74.13 H new ATOM 0 HG2 GLU A 8 -3.152 3.867 5.113 1.00 74.52 H new ATOM 0 HG3 GLU A 8 -4.707 4.673 5.065 1.00 74.52 H new ATOM 145 N THR A 9 -5.370 3.705 0.552 1.00 12.52 N ATOM 146 CA THR A 9 -5.688 3.202 -0.781 1.00 13.23 C ATOM 147 C THR A 9 -5.160 4.104 -1.898 1.00 25.23 C ATOM 148 O THR A 9 -4.943 3.637 -3.012 1.00 2.25 O ATOM 149 CB THR A 9 -7.195 2.955 -0.948 1.00 71.12 C ATOM 150 OG1 THR A 9 -7.956 4.004 -0.337 1.00 42.40 O ATOM 151 CG2 THR A 9 -7.567 1.627 -0.337 1.00 54.22 C ATOM 0 H THR A 9 -6.166 4.116 1.039 1.00 12.52 H new ATOM 0 HA THR A 9 -5.172 2.246 -0.873 1.00 13.23 H new ATOM 0 HB THR A 9 -7.425 2.941 -2.013 1.00 71.12 H new ATOM 0 HG1 THR A 9 -7.931 3.902 0.637 1.00 42.40 H new ATOM 0 HG21 THR A 9 -8.637 1.457 -0.459 1.00 54.22 H new ATOM 0 HG22 THR A 9 -7.014 0.830 -0.835 1.00 54.22 H new ATOM 0 HG23 THR A 9 -7.319 1.633 0.724 1.00 54.22 H new ATOM 159 N ASN A 10 -4.996 5.404 -1.603 1.00 64.31 N ATOM 160 CA ASN A 10 -4.448 6.382 -2.559 1.00 60.30 C ATOM 161 C ASN A 10 -2.963 6.098 -2.845 1.00 14.00 C ATOM 162 O ASN A 10 -2.484 6.316 -3.956 1.00 54.34 O ATOM 163 CB ASN A 10 -4.627 7.807 -2.006 1.00 42.51 C ATOM 164 CG ASN A 10 -4.268 8.909 -2.988 1.00 25.40 C ATOM 165 OD1 ASN A 10 -4.437 8.770 -4.198 1.00 32.35 O ATOM 166 ND2 ASN A 10 -3.757 10.013 -2.466 1.00 44.54 N ATOM 0 H ASN A 10 -5.239 5.806 -0.698 1.00 64.31 H new ATOM 0 HA ASN A 10 -4.993 6.293 -3.499 1.00 60.30 H new ATOM 0 HB2 ASN A 10 -5.664 7.936 -1.696 1.00 42.51 H new ATOM 0 HB3 ASN A 10 -4.012 7.918 -1.113 1.00 42.51 H new ATOM 0 HD21 ASN A 10 -3.488 10.787 -3.073 1.00 44.54 H new ATOM 0 HD22 ASN A 10 -3.633 10.090 -1.457 1.00 44.54 H new ATOM 173 N LEU A 11 -2.261 5.584 -1.834 1.00 52.51 N ATOM 174 CA LEU A 11 -0.880 5.109 -1.969 1.00 45.40 C ATOM 175 C LEU A 11 -0.802 3.901 -2.915 1.00 1.02 C ATOM 176 O LEU A 11 0.119 3.787 -3.730 1.00 5.32 O ATOM 177 CB LEU A 11 -0.358 4.718 -0.586 1.00 52.43 C ATOM 178 CG LEU A 11 1.006 4.036 -0.558 1.00 21.13 C ATOM 179 CD1 LEU A 11 2.126 5.038 -0.745 1.00 43.41 C ATOM 180 CD2 LEU A 11 1.169 3.274 0.728 1.00 14.51 C ATOM 0 H LEU A 11 -2.636 5.484 -0.891 1.00 52.51 H new ATOM 0 HA LEU A 11 -0.270 5.907 -2.392 1.00 45.40 H new ATOM 0 HB2 LEU A 11 -0.306 5.616 0.029 1.00 52.43 H new ATOM 0 HB3 LEU A 11 -1.085 4.053 -0.119 1.00 52.43 H new ATOM 0 HG LEU A 11 1.060 3.334 -1.390 1.00 21.13 H new ATOM 0 HD11 LEU A 11 3.085 4.521 -0.720 1.00 43.41 H new ATOM 0 HD12 LEU A 11 2.009 5.539 -1.706 1.00 43.41 H new ATOM 0 HD13 LEU A 11 2.091 5.776 0.056 1.00 43.41 H new ATOM 0 HD21 LEU A 11 2.145 2.789 0.742 1.00 14.51 H new ATOM 0 HD22 LEU A 11 1.093 3.961 1.570 1.00 14.51 H new ATOM 0 HD23 LEU A 11 0.387 2.518 0.805 1.00 14.51 H new ATOM 192 N LEU A 12 -1.796 3.020 -2.800 1.00 4.14 N ATOM 193 CA LEU A 12 -1.911 1.829 -3.642 1.00 53.33 C ATOM 194 C LEU A 12 -2.255 2.207 -5.084 1.00 13.45 C ATOM 195 O LEU A 12 -1.832 1.535 -6.024 1.00 4.24 O ATOM 196 CB LEU A 12 -2.996 0.905 -3.078 1.00 74.40 C ATOM 197 CG LEU A 12 -2.815 0.506 -1.612 1.00 42.32 C ATOM 198 CD1 LEU A 12 -4.032 -0.252 -1.118 1.00 71.31 C ATOM 199 CD2 LEU A 12 -1.560 -0.331 -1.432 1.00 0.24 C ATOM 0 H LEU A 12 -2.548 3.113 -2.117 1.00 4.14 H new ATOM 0 HA LEU A 12 -0.950 1.314 -3.643 1.00 53.33 H new ATOM 0 HB2 LEU A 12 -3.962 1.397 -3.187 1.00 74.40 H new ATOM 0 HB3 LEU A 12 -3.029 -0.001 -3.683 1.00 74.40 H new ATOM 0 HG LEU A 12 -2.706 1.415 -1.021 1.00 42.32 H new ATOM 0 HD11 LEU A 12 -3.889 -0.529 -0.074 1.00 71.31 H new ATOM 0 HD12 LEU A 12 -4.915 0.380 -1.208 1.00 71.31 H new ATOM 0 HD13 LEU A 12 -4.168 -1.152 -1.717 1.00 71.31 H new ATOM 0 HD21 LEU A 12 -1.452 -0.603 -0.382 1.00 0.24 H new ATOM 0 HD22 LEU A 12 -1.636 -1.236 -2.035 1.00 0.24 H new ATOM 0 HD23 LEU A 12 -0.690 0.244 -1.749 1.00 0.24 H new ATOM 211 N SER A 13 -3.014 3.302 -5.228 1.00 5.40 N ATOM 212 CA SER A 13 -3.423 3.847 -6.521 1.00 11.14 C ATOM 213 C SER A 13 -2.237 4.449 -7.289 1.00 22.40 C ATOM 214 O SER A 13 -2.271 4.519 -8.517 1.00 30.44 O ATOM 215 CB SER A 13 -4.525 4.895 -6.308 1.00 2.43 C ATOM 216 OG SER A 13 -5.062 5.349 -7.539 1.00 51.42 O ATOM 0 H SER A 13 -3.364 3.839 -4.435 1.00 5.40 H new ATOM 0 HA SER A 13 -3.812 3.031 -7.130 1.00 11.14 H new ATOM 0 HB2 SER A 13 -5.321 4.467 -5.699 1.00 2.43 H new ATOM 0 HB3 SER A 13 -4.120 5.741 -5.753 1.00 2.43 H new ATOM 0 HG SER A 13 -5.761 6.013 -7.366 1.00 51.42 H new ATOM 222 N ILE A 14 -1.191 4.868 -6.565 1.00 63.11 N ATOM 223 CA ILE A 14 0.050 5.361 -7.176 1.00 34.32 C ATOM 224 C ILE A 14 0.778 4.219 -7.903 1.00 64.43 C ATOM 225 O ILE A 14 1.221 4.377 -9.044 1.00 72.15 O ATOM 226 CB ILE A 14 0.983 6.006 -6.103 1.00 51.05 C ATOM 227 CG1 ILE A 14 0.282 7.210 -5.457 1.00 41.23 C ATOM 228 CG2 ILE A 14 2.333 6.431 -6.698 1.00 10.11 C ATOM 229 CD1 ILE A 14 1.023 7.808 -4.279 1.00 20.32 C ATOM 0 H ILE A 14 -1.181 4.875 -5.545 1.00 63.11 H new ATOM 0 HA ILE A 14 -0.211 6.129 -7.904 1.00 34.32 H new ATOM 0 HB ILE A 14 1.186 5.252 -5.342 1.00 51.05 H new ATOM 0 HG12 ILE A 14 0.143 7.983 -6.213 1.00 41.23 H new ATOM 0 HG13 ILE A 14 -0.711 6.903 -5.128 1.00 41.23 H new ATOM 0 HG21 ILE A 14 2.951 6.875 -5.918 1.00 10.11 H new ATOM 0 HG22 ILE A 14 2.840 5.558 -7.110 1.00 10.11 H new ATOM 0 HG23 ILE A 14 2.168 7.162 -7.490 1.00 10.11 H new ATOM 0 HD11 ILE A 14 0.458 8.652 -3.884 1.00 20.32 H new ATOM 0 HD12 ILE A 14 1.139 7.053 -3.501 1.00 20.32 H new ATOM 0 HD13 ILE A 14 2.006 8.149 -4.603 1.00 20.32 H new ATOM 241 N TYR A 15 0.852 3.060 -7.252 1.00 31.22 N ATOM 242 CA TYR A 15 1.598 1.931 -7.794 1.00 23.24 C ATOM 243 C TYR A 15 0.699 0.952 -8.557 1.00 31.41 C ATOM 244 O TYR A 15 0.527 1.102 -9.768 1.00 41.45 O ATOM 245 CB TYR A 15 2.368 1.213 -6.678 1.00 61.32 C ATOM 246 CG TYR A 15 3.485 2.030 -6.078 1.00 30.13 C ATOM 247 CD1 TYR A 15 4.721 2.102 -6.701 1.00 4.42 C ATOM 248 CD2 TYR A 15 3.314 2.713 -4.882 1.00 51.43 C ATOM 249 CE1 TYR A 15 5.753 2.834 -6.155 1.00 75.30 C ATOM 250 CE2 TYR A 15 4.342 3.446 -4.327 1.00 22.30 C ATOM 251 CZ TYR A 15 5.561 3.499 -4.967 1.00 14.34 C ATOM 252 OH TYR A 15 6.588 4.215 -4.415 1.00 43.22 O ATOM 0 H TYR A 15 0.406 2.880 -6.352 1.00 31.22 H new ATOM 0 HA TYR A 15 2.313 2.329 -8.514 1.00 23.24 H new ATOM 0 HB2 TYR A 15 1.669 0.937 -5.888 1.00 61.32 H new ATOM 0 HB3 TYR A 15 2.783 0.286 -7.075 1.00 61.32 H new ATOM 0 HD1 TYR A 15 4.878 1.575 -7.631 1.00 4.42 H new ATOM 0 HD2 TYR A 15 2.360 2.670 -4.378 1.00 51.43 H new ATOM 0 HE1 TYR A 15 6.708 2.885 -6.658 1.00 75.30 H new ATOM 0 HE2 TYR A 15 4.193 3.975 -3.397 1.00 22.30 H new ATOM 0 HH TYR A 15 6.227 4.865 -3.777 1.00 43.22 H new ATOM 262 N ASN A 16 0.105 -0.006 -7.818 1.00 64.05 N ATOM 263 CA ASN A 16 -0.656 -1.147 -8.367 1.00 12.41 C ATOM 264 C ASN A 16 0.166 -1.948 -9.403 1.00 21.10 C ATOM 265 O ASN A 16 0.096 -1.701 -10.610 1.00 33.31 O ATOM 266 CB ASN A 16 -2.010 -0.697 -8.946 1.00 20.54 C ATOM 267 CG ASN A 16 -2.957 -1.855 -9.211 1.00 54.03 C ATOM 268 OD1 ASN A 16 -2.980 -2.424 -10.295 1.00 30.11 O ATOM 269 ND2 ASN A 16 -3.755 -2.212 -8.216 1.00 11.23 N ATOM 0 H ASN A 16 0.142 -0.008 -6.799 1.00 64.05 H new ATOM 0 HA ASN A 16 -0.862 -1.821 -7.535 1.00 12.41 H new ATOM 0 HB2 ASN A 16 -2.482 -0.000 -8.253 1.00 20.54 H new ATOM 0 HB3 ASN A 16 -1.839 -0.155 -9.876 1.00 20.54 H new ATOM 0 HD21 ASN A 16 -4.413 -2.981 -8.341 1.00 11.23 H new ATOM 0 HD22 ASN A 16 -3.711 -1.718 -7.325 1.00 11.23 H new ATOM 276 N GLU A 17 0.972 -2.890 -8.913 1.00 44.44 N ATOM 277 CA GLU A 17 1.838 -3.691 -9.781 1.00 41.22 C ATOM 278 C GLU A 17 1.111 -4.948 -10.279 1.00 30.05 C ATOM 279 O GLU A 17 0.575 -4.963 -11.388 1.00 43.42 O ATOM 280 CB GLU A 17 3.143 -4.032 -9.028 1.00 71.44 C ATOM 281 CG GLU A 17 4.321 -4.494 -9.901 1.00 64.13 C ATOM 282 CD GLU A 17 4.326 -5.982 -10.218 1.00 70.42 C ATOM 283 OE1 GLU A 17 4.727 -6.779 -9.351 1.00 74.41 O ATOM 284 OE2 GLU A 17 3.934 -6.357 -11.334 1.00 43.01 O ATOM 0 H GLU A 17 1.044 -3.118 -7.921 1.00 44.44 H new ATOM 0 HA GLU A 17 2.096 -3.113 -10.668 1.00 41.22 H new ATOM 0 HB2 GLU A 17 3.456 -3.152 -8.466 1.00 71.44 H new ATOM 0 HB3 GLU A 17 2.926 -4.814 -8.301 1.00 71.44 H new ATOM 0 HG2 GLU A 17 4.304 -3.936 -10.837 1.00 64.13 H new ATOM 0 HG3 GLU A 17 5.253 -4.240 -9.396 1.00 64.13 H new ATOM 291 N GLY A 18 1.082 -5.980 -9.450 1.00 33.40 N ATOM 292 CA GLY A 18 0.518 -7.251 -9.847 1.00 40.33 C ATOM 293 C GLY A 18 0.243 -8.102 -8.644 1.00 73.10 C ATOM 294 O GLY A 18 0.713 -9.236 -8.546 1.00 43.23 O ATOM 0 H GLY A 18 1.445 -5.957 -8.497 1.00 33.40 H new ATOM 0 HA2 GLY A 18 -0.405 -7.088 -10.403 1.00 40.33 H new ATOM 0 HA3 GLY A 18 1.206 -7.768 -10.516 1.00 40.33 H new ATOM 298 N GLY A 19 -0.499 -7.525 -7.715 1.00 65.52 N ATOM 299 CA GLY A 19 -0.778 -8.173 -6.453 1.00 3.25 C ATOM 300 C GLY A 19 -0.134 -7.425 -5.316 1.00 40.31 C ATOM 301 O GLY A 19 0.483 -6.378 -5.529 1.00 5.30 O ATOM 0 H GLY A 19 -0.920 -6.602 -7.816 1.00 65.52 H new ATOM 0 HA2 GLY A 19 -1.855 -8.226 -6.296 1.00 3.25 H new ATOM 0 HA3 GLY A 19 -0.409 -9.198 -6.476 1.00 3.25 H new ATOM 305 N LYS A 20 -0.233 -7.969 -4.116 1.00 31.22 N ATOM 306 CA LYS A 20 0.252 -7.286 -2.926 1.00 14.01 C ATOM 307 C LYS A 20 1.748 -7.510 -2.721 1.00 52.24 C ATOM 308 O LYS A 20 2.388 -6.769 -1.981 1.00 33.13 O ATOM 309 CB LYS A 20 -0.560 -7.717 -1.700 1.00 0.02 C ATOM 310 CG LYS A 20 -0.313 -9.122 -1.168 1.00 71.13 C ATOM 311 CD LYS A 20 0.476 -9.071 0.128 1.00 25.10 C ATOM 312 CE LYS A 20 0.694 -10.445 0.702 1.00 14.20 C ATOM 313 NZ LYS A 20 1.513 -11.302 -0.187 1.00 1.35 N ATOM 0 H LYS A 20 -0.646 -8.885 -3.938 1.00 31.22 H new ATOM 0 HA LYS A 20 0.112 -6.214 -3.065 1.00 14.01 H new ATOM 0 HB2 LYS A 20 -0.360 -7.010 -0.895 1.00 0.02 H new ATOM 0 HB3 LYS A 20 -1.618 -7.629 -1.946 1.00 0.02 H new ATOM 0 HG2 LYS A 20 -1.265 -9.626 -1.001 1.00 71.13 H new ATOM 0 HG3 LYS A 20 0.232 -9.707 -1.909 1.00 71.13 H new ATOM 0 HD2 LYS A 20 1.440 -8.595 -0.051 1.00 25.10 H new ATOM 0 HD3 LYS A 20 -0.055 -8.454 0.853 1.00 25.10 H new ATOM 0 HE2 LYS A 20 1.184 -10.358 1.672 1.00 14.20 H new ATOM 0 HE3 LYS A 20 -0.271 -10.922 0.875 1.00 14.20 H new ATOM 0 HZ1 LYS A 20 1.764 -12.179 0.312 1.00 1.35 H new ATOM 0 HZ2 LYS A 20 0.969 -11.534 -1.043 1.00 1.35 H new ATOM 0 HZ3 LYS A 20 2.381 -10.795 -0.455 1.00 1.35 H new ATOM 327 N ARG A 21 2.279 -8.548 -3.375 1.00 72.40 N ATOM 328 CA ARG A 21 3.710 -8.805 -3.411 1.00 54.53 C ATOM 329 C ARG A 21 4.401 -7.684 -4.154 1.00 63.34 C ATOM 330 O ARG A 21 5.328 -7.085 -3.638 1.00 73.32 O ATOM 331 CB ARG A 21 3.982 -10.120 -4.129 1.00 52.03 C ATOM 332 CG ARG A 21 5.350 -10.729 -3.868 1.00 62.21 C ATOM 333 CD ARG A 21 5.509 -12.043 -4.624 1.00 34.43 C ATOM 334 NE ARG A 21 4.334 -12.908 -4.458 1.00 13.14 N ATOM 335 CZ ARG A 21 4.081 -14.010 -5.166 1.00 63.03 C ATOM 336 NH1 ARG A 21 4.952 -14.466 -6.056 1.00 35.12 N ATOM 337 NH2 ARG A 21 2.945 -14.661 -4.967 1.00 73.45 N ATOM 0 H ARG A 21 1.724 -9.230 -3.892 1.00 72.40 H new ATOM 0 HA ARG A 21 4.089 -8.864 -2.391 1.00 54.53 H new ATOM 0 HB2 ARG A 21 3.219 -10.841 -3.835 1.00 52.03 H new ATOM 0 HB3 ARG A 21 3.872 -9.959 -5.201 1.00 52.03 H new ATOM 0 HG2 ARG A 21 6.129 -10.031 -4.175 1.00 62.21 H new ATOM 0 HG3 ARG A 21 5.479 -10.901 -2.799 1.00 62.21 H new ATOM 0 HD2 ARG A 21 5.663 -11.838 -5.683 1.00 34.43 H new ATOM 0 HD3 ARG A 21 6.398 -12.563 -4.267 1.00 34.43 H new ATOM 0 HE ARG A 21 3.656 -12.645 -3.743 1.00 13.14 H new ATOM 0 HH11 ARG A 21 5.832 -13.973 -6.208 1.00 35.12 H new ATOM 0 HH12 ARG A 21 4.742 -15.310 -6.589 1.00 35.12 H new ATOM 0 HH21 ARG A 21 2.275 -14.319 -4.279 1.00 73.45 H new ATOM 0 HH22 ARG A 21 2.740 -15.505 -5.502 1.00 73.45 H new ATOM 351 N GLY A 22 3.901 -7.409 -5.360 1.00 41.35 N ATOM 352 CA GLY A 22 4.420 -6.343 -6.193 1.00 43.33 C ATOM 353 C GLY A 22 4.198 -4.964 -5.611 1.00 54.54 C ATOM 354 O GLY A 22 4.983 -4.060 -5.869 1.00 31.10 O ATOM 0 H GLY A 22 3.126 -7.923 -5.779 1.00 41.35 H new ATOM 0 HA2 GLY A 22 5.488 -6.498 -6.345 1.00 43.33 H new ATOM 0 HA3 GLY A 22 3.948 -6.396 -7.174 1.00 43.33 H new ATOM 358 N LEU A 23 3.122 -4.801 -4.836 1.00 4.13 N ATOM 359 CA LEU A 23 2.892 -3.566 -4.091 1.00 23.33 C ATOM 360 C LEU A 23 3.977 -3.351 -3.048 1.00 34.25 C ATOM 361 O LEU A 23 4.473 -2.255 -2.920 1.00 13.23 O ATOM 362 CB LEU A 23 1.510 -3.558 -3.419 1.00 53.24 C ATOM 363 CG LEU A 23 0.451 -2.641 -4.058 1.00 32.53 C ATOM 364 CD1 LEU A 23 0.909 -1.190 -4.072 1.00 14.22 C ATOM 365 CD2 LEU A 23 0.115 -3.088 -5.464 1.00 21.44 C ATOM 0 H LEU A 23 2.399 -5.509 -4.710 1.00 4.13 H new ATOM 0 HA LEU A 23 2.925 -2.747 -4.810 1.00 23.33 H new ATOM 0 HB2 LEU A 23 1.124 -4.577 -3.416 1.00 53.24 H new ATOM 0 HB3 LEU A 23 1.637 -3.262 -2.378 1.00 53.24 H new ATOM 0 HG LEU A 23 -0.447 -2.714 -3.445 1.00 32.53 H new ATOM 0 HD11 LEU A 23 0.138 -0.570 -4.530 1.00 14.22 H new ATOM 0 HD12 LEU A 23 1.086 -0.854 -3.050 1.00 14.22 H new ATOM 0 HD13 LEU A 23 1.832 -1.105 -4.646 1.00 14.22 H new ATOM 0 HD21 LEU A 23 -0.635 -2.421 -5.888 1.00 21.44 H new ATOM 0 HD22 LEU A 23 1.014 -3.061 -6.079 1.00 21.44 H new ATOM 0 HD23 LEU A 23 -0.276 -4.105 -5.439 1.00 21.44 H new ATOM 377 N MET A 24 4.367 -4.411 -2.343 1.00 23.13 N ATOM 378 CA MET A 24 5.423 -4.332 -1.333 1.00 2.52 C ATOM 379 C MET A 24 6.799 -4.088 -1.964 1.00 1.04 C ATOM 380 O MET A 24 7.560 -3.273 -1.460 1.00 74.23 O ATOM 381 CB MET A 24 5.449 -5.594 -0.462 1.00 73.54 C ATOM 382 CG MET A 24 4.271 -5.695 0.493 1.00 4.34 C ATOM 383 SD MET A 24 4.313 -7.175 1.520 1.00 1.22 S ATOM 384 CE MET A 24 2.860 -6.912 2.537 1.00 21.32 C ATOM 0 H MET A 24 3.965 -5.342 -2.453 1.00 23.13 H new ATOM 0 HA MET A 24 5.193 -3.477 -0.697 1.00 2.52 H new ATOM 0 HB2 MET A 24 5.459 -6.472 -1.108 1.00 73.54 H new ATOM 0 HB3 MET A 24 6.375 -5.610 0.113 1.00 73.54 H new ATOM 0 HG2 MET A 24 4.257 -4.815 1.136 1.00 4.34 H new ATOM 0 HG3 MET A 24 3.345 -5.685 -0.081 1.00 4.34 H new ATOM 0 HE1 MET A 24 2.745 -7.745 3.230 1.00 21.32 H new ATOM 0 HE2 MET A 24 2.972 -5.985 3.099 1.00 21.32 H new ATOM 0 HE3 MET A 24 1.978 -6.845 1.901 1.00 21.32 H new ATOM 394 N GLU A 25 7.095 -4.757 -3.089 1.00 13.42 N ATOM 395 CA GLU A 25 8.386 -4.589 -3.784 1.00 51.33 C ATOM 396 C GLU A 25 8.547 -3.164 -4.335 1.00 55.11 C ATOM 397 O GLU A 25 9.642 -2.605 -4.315 1.00 3.41 O ATOM 398 CB GLU A 25 8.529 -5.598 -4.944 1.00 22.41 C ATOM 399 CG GLU A 25 8.296 -7.059 -4.573 1.00 42.22 C ATOM 400 CD GLU A 25 9.231 -7.587 -3.509 1.00 41.40 C ATOM 401 OE1 GLU A 25 8.911 -7.452 -2.313 1.00 74.30 O ATOM 402 OE2 GLU A 25 10.280 -8.159 -3.865 1.00 13.25 O ATOM 0 H GLU A 25 6.461 -5.418 -3.538 1.00 13.42 H new ATOM 0 HA GLU A 25 9.167 -4.774 -3.047 1.00 51.33 H new ATOM 0 HB2 GLU A 25 7.826 -5.324 -5.730 1.00 22.41 H new ATOM 0 HB3 GLU A 25 9.530 -5.503 -5.365 1.00 22.41 H new ATOM 0 HG2 GLU A 25 7.269 -7.175 -4.227 1.00 42.22 H new ATOM 0 HG3 GLU A 25 8.402 -7.671 -5.469 1.00 42.22 H new ATOM 409 N ASN A 26 7.443 -2.585 -4.801 1.00 4.14 N ATOM 410 CA ASN A 26 7.446 -1.235 -5.360 1.00 43.43 C ATOM 411 C ASN A 26 7.458 -0.157 -4.284 1.00 31.04 C ATOM 412 O ASN A 26 8.214 0.796 -4.405 1.00 12.33 O ATOM 413 CB ASN A 26 6.253 -1.043 -6.287 1.00 72.35 C ATOM 414 CG ASN A 26 6.580 -1.395 -7.722 1.00 1.23 C ATOM 415 OD1 ASN A 26 6.951 -0.535 -8.511 1.00 14.43 O ATOM 416 ND2 ASN A 26 6.483 -2.667 -8.061 1.00 65.45 N ATOM 0 H ASN A 26 6.527 -3.034 -4.802 1.00 4.14 H new ATOM 0 HA ASN A 26 8.369 -1.128 -5.930 1.00 43.43 H new ATOM 0 HB2 ASN A 26 5.425 -1.662 -5.943 1.00 72.35 H new ATOM 0 HB3 ASN A 26 5.919 -0.007 -6.236 1.00 72.35 H new ATOM 0 HD21 ASN A 26 6.721 -2.962 -9.008 1.00 65.45 H new ATOM 0 HD22 ASN A 26 6.170 -3.355 -7.376 1.00 65.45 H new ATOM 423 N ILE A 27 6.637 -0.317 -3.237 1.00 51.22 N ATOM 424 CA ILE A 27 6.543 0.672 -2.155 1.00 42.51 C ATOM 425 C ILE A 27 7.863 0.793 -1.374 1.00 4.45 C ATOM 426 O ILE A 27 8.387 1.895 -1.253 1.00 71.21 O ATOM 427 CB ILE A 27 5.343 0.359 -1.193 1.00 25.32 C ATOM 428 CG1 ILE A 27 4.017 0.722 -1.882 1.00 62.24 C ATOM 429 CG2 ILE A 27 5.459 1.093 0.141 1.00 51.11 C ATOM 430 CD1 ILE A 27 2.770 0.325 -1.109 1.00 43.33 C ATOM 0 H ILE A 27 6.026 -1.125 -3.117 1.00 51.22 H new ATOM 0 HA ILE A 27 6.352 1.638 -2.622 1.00 42.51 H new ATOM 0 HB ILE A 27 5.368 -0.709 -0.975 1.00 25.32 H new ATOM 0 HG12 ILE A 27 3.995 1.798 -2.053 1.00 62.24 H new ATOM 0 HG13 ILE A 27 3.989 0.243 -2.861 1.00 62.24 H new ATOM 0 HG21 ILE A 27 4.605 0.842 0.770 1.00 51.11 H new ATOM 0 HG22 ILE A 27 6.379 0.793 0.643 1.00 51.11 H new ATOM 0 HG23 ILE A 27 5.476 2.168 -0.036 1.00 51.11 H new ATOM 0 HD11 ILE A 27 1.884 0.620 -1.671 1.00 43.33 H new ATOM 0 HD12 ILE A 27 2.762 -0.755 -0.961 1.00 43.33 H new ATOM 0 HD13 ILE A 27 2.768 0.824 -0.140 1.00 43.33 H new ATOM 442 N ASN A 28 8.416 -0.345 -0.915 1.00 23.41 N ATOM 443 CA ASN A 28 9.632 -0.355 -0.071 1.00 62.00 C ATOM 444 C ASN A 28 10.858 0.223 -0.777 1.00 4.13 C ATOM 445 O ASN A 28 11.649 0.930 -0.155 1.00 62.41 O ATOM 446 CB ASN A 28 9.963 -1.772 0.416 1.00 11.51 C ATOM 447 CG ASN A 28 9.124 -2.221 1.595 1.00 21.53 C ATOM 448 OD1 ASN A 28 9.442 -1.934 2.740 1.00 52.05 O ATOM 449 ND2 ASN A 28 8.067 -2.963 1.330 1.00 12.22 N ATOM 0 H ASN A 28 8.041 -1.273 -1.113 1.00 23.41 H new ATOM 0 HA ASN A 28 9.398 0.286 0.779 1.00 62.00 H new ATOM 0 HB2 ASN A 28 9.821 -2.472 -0.407 1.00 11.51 H new ATOM 0 HB3 ASN A 28 11.016 -1.815 0.693 1.00 11.51 H new ATOM 0 HD21 ASN A 28 7.487 -3.316 2.092 1.00 12.22 H new ATOM 0 HD22 ASN A 28 7.829 -3.184 0.363 1.00 12.22 H new ATOM 456 N ALA A 29 10.989 -0.049 -2.075 1.00 51.13 N ATOM 457 CA ALA A 29 12.163 0.382 -2.835 1.00 42.42 C ATOM 458 C ALA A 29 12.043 1.825 -3.329 1.00 14.02 C ATOM 459 O ALA A 29 13.050 2.519 -3.458 1.00 45.04 O ATOM 460 CB ALA A 29 12.391 -0.554 -4.006 1.00 72.43 C ATOM 0 H ALA A 29 10.299 -0.564 -2.621 1.00 51.13 H new ATOM 0 HA ALA A 29 13.018 0.345 -2.161 1.00 42.42 H new ATOM 0 HB1 ALA A 29 13.266 -0.228 -4.568 1.00 72.43 H new ATOM 0 HB2 ALA A 29 12.554 -1.566 -3.636 1.00 72.43 H new ATOM 0 HB3 ALA A 29 11.517 -0.542 -4.657 1.00 72.43 H new ATOM 466 N ALA A 30 10.820 2.279 -3.588 1.00 51.05 N ATOM 467 CA ALA A 30 10.597 3.605 -4.157 1.00 70.14 C ATOM 468 C ALA A 30 10.086 4.609 -3.110 1.00 71.44 C ATOM 469 O ALA A 30 9.515 5.640 -3.461 1.00 61.00 O ATOM 470 CB ALA A 30 9.669 3.515 -5.364 1.00 2.32 C ATOM 0 H ALA A 30 9.967 1.748 -3.413 1.00 51.05 H new ATOM 0 HA ALA A 30 11.559 3.989 -4.498 1.00 70.14 H new ATOM 0 HB1 ALA A 30 9.512 4.511 -5.777 1.00 2.32 H new ATOM 0 HB2 ALA A 30 10.119 2.874 -6.122 1.00 2.32 H new ATOM 0 HB3 ALA A 30 8.711 3.095 -5.056 1.00 2.32 H new ATOM 476 N LEU A 31 10.301 4.289 -1.821 1.00 62.41 N ATOM 477 CA LEU A 31 10.097 5.237 -0.709 1.00 12.55 C ATOM 478 C LEU A 31 10.892 6.568 -0.869 1.00 11.24 C ATOM 479 O LEU A 31 10.309 7.627 -0.627 1.00 51.10 O ATOM 480 CB LEU A 31 10.461 4.604 0.641 1.00 32.10 C ATOM 481 CG LEU A 31 9.555 3.490 1.156 1.00 62.31 C ATOM 482 CD1 LEU A 31 10.133 2.907 2.426 1.00 40.12 C ATOM 483 CD2 LEU A 31 8.155 4.002 1.417 1.00 25.33 C ATOM 0 H LEU A 31 10.620 3.368 -1.521 1.00 62.41 H new ATOM 0 HA LEU A 31 9.034 5.478 -0.737 1.00 12.55 H new ATOM 0 HB2 LEU A 31 11.474 4.208 0.566 1.00 32.10 H new ATOM 0 HB3 LEU A 31 10.483 5.395 1.390 1.00 32.10 H new ATOM 0 HG LEU A 31 9.497 2.716 0.391 1.00 62.31 H new ATOM 0 HD11 LEU A 31 9.483 2.112 2.790 1.00 40.12 H new ATOM 0 HD12 LEU A 31 11.124 2.501 2.222 1.00 40.12 H new ATOM 0 HD13 LEU A 31 10.210 3.688 3.183 1.00 40.12 H new ATOM 0 HD21 LEU A 31 7.532 3.186 1.783 1.00 25.33 H new ATOM 0 HD22 LEU A 31 8.191 4.795 2.164 1.00 25.33 H new ATOM 0 HD23 LEU A 31 7.733 4.394 0.492 1.00 25.33 H new ATOM 495 N PRO A 32 12.231 6.571 -1.257 1.00 70.23 N ATOM 496 CA PRO A 32 12.973 7.832 -1.523 1.00 74.23 C ATOM 497 C PRO A 32 12.491 8.593 -2.769 1.00 1.12 C ATOM 498 O PRO A 32 12.838 9.756 -2.961 1.00 60.34 O ATOM 499 CB PRO A 32 14.426 7.375 -1.734 1.00 44.54 C ATOM 500 CG PRO A 32 14.496 6.008 -1.162 1.00 13.25 C ATOM 501 CD PRO A 32 13.150 5.406 -1.394 1.00 63.32 C ATOM 0 HA PRO A 32 12.831 8.530 -0.698 1.00 74.23 H new ATOM 0 HB2 PRO A 32 14.687 7.372 -2.792 1.00 44.54 H new ATOM 0 HB3 PRO A 32 15.125 8.046 -1.235 1.00 44.54 H new ATOM 0 HG2 PRO A 32 15.277 5.420 -1.645 1.00 13.25 H new ATOM 0 HG3 PRO A 32 14.733 6.040 -0.099 1.00 13.25 H new ATOM 0 HD2 PRO A 32 13.077 4.949 -2.381 1.00 63.32 H new ATOM 0 HD3 PRO A 32 12.925 4.627 -0.665 1.00 63.32 H new ATOM 509 N PHE A 33 11.690 7.930 -3.606 1.00 75.34 N ATOM 510 CA PHE A 33 11.130 8.554 -4.804 1.00 61.44 C ATOM 511 C PHE A 33 9.757 9.171 -4.516 1.00 42.41 C ATOM 512 O PHE A 33 9.211 9.896 -5.347 1.00 40.52 O ATOM 513 CB PHE A 33 11.019 7.534 -5.942 1.00 5.03 C ATOM 514 CG PHE A 33 12.340 7.022 -6.442 1.00 24.35 C ATOM 515 CD1 PHE A 33 13.071 7.750 -7.366 1.00 53.41 C ATOM 516 CD2 PHE A 33 12.851 5.814 -5.995 1.00 31.24 C ATOM 517 CE1 PHE A 33 14.284 7.283 -7.831 1.00 3.14 C ATOM 518 CE2 PHE A 33 14.063 5.345 -6.458 1.00 25.23 C ATOM 519 CZ PHE A 33 14.780 6.079 -7.376 1.00 51.32 C ATOM 0 H PHE A 33 11.414 6.957 -3.474 1.00 75.34 H new ATOM 0 HA PHE A 33 11.807 9.352 -5.110 1.00 61.44 H new ATOM 0 HB2 PHE A 33 10.421 6.689 -5.601 1.00 5.03 H new ATOM 0 HB3 PHE A 33 10.481 7.991 -6.773 1.00 5.03 H new ATOM 0 HD1 PHE A 33 12.688 8.693 -7.727 1.00 53.41 H new ATOM 0 HD2 PHE A 33 12.294 5.233 -5.275 1.00 31.24 H new ATOM 0 HE1 PHE A 33 14.845 7.860 -8.551 1.00 3.14 H new ATOM 0 HE2 PHE A 33 14.449 4.402 -6.100 1.00 25.23 H new ATOM 0 HZ PHE A 33 15.729 5.713 -7.739 1.00 51.32 H new ATOM 529 N MET A 34 9.206 8.868 -3.340 1.00 63.25 N ATOM 530 CA MET A 34 7.922 9.423 -2.921 1.00 61.22 C ATOM 531 C MET A 34 8.095 10.595 -1.961 1.00 1.52 C ATOM 532 O MET A 34 9.215 11.001 -1.639 1.00 1.10 O ATOM 533 CB MET A 34 7.052 8.361 -2.242 1.00 34.05 C ATOM 534 CG MET A 34 6.369 7.404 -3.197 1.00 2.32 C ATOM 535 SD MET A 34 5.084 6.440 -2.380 1.00 71.33 S ATOM 536 CE MET A 34 6.052 5.470 -1.227 1.00 45.54 C ATOM 0 H MET A 34 9.632 8.239 -2.660 1.00 63.25 H new ATOM 0 HA MET A 34 7.432 9.775 -3.829 1.00 61.22 H new ATOM 0 HB2 MET A 34 7.673 7.787 -1.554 1.00 34.05 H new ATOM 0 HB3 MET A 34 6.291 8.861 -1.643 1.00 34.05 H new ATOM 0 HG2 MET A 34 5.932 7.966 -4.022 1.00 2.32 H new ATOM 0 HG3 MET A 34 7.110 6.730 -3.627 1.00 2.32 H new ATOM 0 HE1 MET A 34 5.471 4.608 -0.899 1.00 45.54 H new ATOM 0 HE2 MET A 34 6.964 5.128 -1.716 1.00 45.54 H new ATOM 0 HE3 MET A 34 6.311 6.083 -0.363 1.00 45.54 H new ATOM 546 N ASP A 35 6.959 11.123 -1.505 1.00 3.32 N ATOM 547 CA ASP A 35 6.924 12.212 -0.532 1.00 52.23 C ATOM 548 C ASP A 35 7.187 11.670 0.882 1.00 50.43 C ATOM 549 O ASP A 35 7.024 10.474 1.127 1.00 74.43 O ATOM 550 CB ASP A 35 5.551 12.907 -0.605 1.00 42.14 C ATOM 551 CG ASP A 35 5.465 14.181 0.215 1.00 2.04 C ATOM 552 OD1 ASP A 35 6.093 15.184 -0.167 1.00 44.41 O ATOM 553 OD2 ASP A 35 4.780 14.172 1.252 1.00 51.11 O ATOM 0 H ASP A 35 6.036 10.806 -1.801 1.00 3.32 H new ATOM 0 HA ASP A 35 7.704 12.937 -0.763 1.00 52.23 H new ATOM 0 HB2 ASP A 35 5.327 13.140 -1.646 1.00 42.14 H new ATOM 0 HB3 ASP A 35 4.784 12.213 -0.262 1.00 42.14 H new ATOM 558 N GLU A 36 7.594 12.555 1.798 1.00 23.43 N ATOM 559 CA GLU A 36 7.904 12.192 3.179 1.00 3.12 C ATOM 560 C GLU A 36 6.645 11.731 3.941 1.00 12.14 C ATOM 561 O GLU A 36 6.711 10.801 4.746 1.00 52.40 O ATOM 562 CB GLU A 36 8.537 13.401 3.871 1.00 10.22 C ATOM 563 CG GLU A 36 9.278 13.063 5.150 1.00 32.40 C ATOM 564 CD GLU A 36 10.487 12.181 4.905 1.00 5.30 C ATOM 565 OE1 GLU A 36 11.514 12.698 4.426 1.00 22.42 O ATOM 566 OE2 GLU A 36 10.410 10.972 5.189 1.00 12.23 O ATOM 0 H GLU A 36 7.717 13.548 1.598 1.00 23.43 H new ATOM 0 HA GLU A 36 8.601 11.354 3.178 1.00 3.12 H new ATOM 0 HB2 GLU A 36 9.229 13.882 3.179 1.00 10.22 H new ATOM 0 HB3 GLU A 36 7.756 14.127 4.097 1.00 10.22 H new ATOM 0 HG2 GLU A 36 9.597 13.985 5.636 1.00 32.40 H new ATOM 0 HG3 GLU A 36 8.598 12.560 5.838 1.00 32.40 H new ATOM 573 N ASP A 37 5.500 12.371 3.650 1.00 12.11 N ATOM 574 CA ASP A 37 4.207 12.008 4.256 1.00 42.42 C ATOM 575 C ASP A 37 3.726 10.653 3.712 1.00 35.03 C ATOM 576 O ASP A 37 3.162 9.840 4.442 1.00 45.24 O ATOM 577 CB ASP A 37 3.166 13.106 3.967 1.00 21.02 C ATOM 578 CG ASP A 37 1.828 12.879 4.646 1.00 65.21 C ATOM 579 OD1 ASP A 37 0.959 12.211 4.050 1.00 15.40 O ATOM 580 OD2 ASP A 37 1.624 13.383 5.767 1.00 51.34 O ATOM 0 H ASP A 37 5.444 13.149 2.993 1.00 12.11 H new ATOM 0 HA ASP A 37 4.333 11.920 5.335 1.00 42.42 H new ATOM 0 HB2 ASP A 37 3.567 14.067 4.289 1.00 21.02 H new ATOM 0 HB3 ASP A 37 3.010 13.170 2.890 1.00 21.02 H new ATOM 585 N MET A 38 4.008 10.417 2.427 1.00 31.22 N ATOM 586 CA MET A 38 3.632 9.178 1.743 1.00 3.11 C ATOM 587 C MET A 38 4.497 7.990 2.195 1.00 14.44 C ATOM 588 O MET A 38 4.063 6.849 2.106 1.00 35.12 O ATOM 589 CB MET A 38 3.727 9.359 0.229 1.00 53.32 C ATOM 590 CG MET A 38 2.471 8.910 -0.503 1.00 2.40 C ATOM 591 SD MET A 38 1.012 9.858 -0.016 1.00 4.02 S ATOM 592 CE MET A 38 -0.263 9.086 -1.014 1.00 4.34 C ATOM 0 H MET A 38 4.504 11.081 1.832 1.00 31.22 H new ATOM 0 HA MET A 38 2.600 8.953 2.012 1.00 3.11 H new ATOM 0 HB2 MET A 38 3.916 10.409 0.005 1.00 53.32 H new ATOM 0 HB3 MET A 38 4.581 8.795 -0.146 1.00 53.32 H new ATOM 0 HG2 MET A 38 2.624 9.011 -1.577 1.00 2.40 H new ATOM 0 HG3 MET A 38 2.297 7.853 -0.304 1.00 2.40 H new ATOM 0 HE1 MET A 38 -0.675 9.818 -1.709 1.00 4.34 H new ATOM 0 HE2 MET A 38 0.167 8.256 -1.574 1.00 4.34 H new ATOM 0 HE3 MET A 38 -1.057 8.714 -0.366 1.00 4.34 H new ATOM 602 N ARG A 39 5.724 8.275 2.661 1.00 32.31 N ATOM 603 CA ARG A 39 6.642 7.252 3.187 1.00 20.23 C ATOM 604 C ARG A 39 6.121 6.681 4.516 1.00 12.34 C ATOM 605 O ARG A 39 6.199 5.476 4.754 1.00 41.40 O ATOM 606 CB ARG A 39 8.045 7.847 3.402 1.00 55.11 C ATOM 607 CG ARG A 39 9.130 6.799 3.624 1.00 44.42 C ATOM 608 CD ARG A 39 10.407 7.395 4.192 1.00 2.25 C ATOM 609 NE ARG A 39 10.278 7.714 5.616 1.00 12.53 N ATOM 610 CZ ARG A 39 11.295 8.020 6.427 1.00 41.53 C ATOM 611 NH1 ARG A 39 12.533 8.115 5.965 1.00 4.00 N ATOM 612 NH2 ARG A 39 11.061 8.256 7.708 1.00 2.21 N ATOM 0 H ARG A 39 6.107 9.220 2.684 1.00 32.31 H new ATOM 0 HA ARG A 39 6.700 6.447 2.454 1.00 20.23 H new ATOM 0 HB2 ARG A 39 8.310 8.452 2.535 1.00 55.11 H new ATOM 0 HB3 ARG A 39 8.018 8.516 4.262 1.00 55.11 H new ATOM 0 HG2 ARG A 39 8.757 6.033 4.304 1.00 44.42 H new ATOM 0 HG3 ARG A 39 9.353 6.305 2.678 1.00 44.42 H new ATOM 0 HD2 ARG A 39 11.229 6.693 4.051 1.00 2.25 H new ATOM 0 HD3 ARG A 39 10.662 8.299 3.640 1.00 2.25 H new ATOM 0 HE ARG A 39 9.341 7.702 6.019 1.00 12.53 H new ATOM 0 HH11 ARG A 39 12.722 7.954 4.976 1.00 4.00 H new ATOM 0 HH12 ARG A 39 13.297 8.350 6.599 1.00 4.00 H new ATOM 0 HH21 ARG A 39 10.109 8.204 8.071 1.00 2.21 H new ATOM 0 HH22 ARG A 39 11.833 8.490 8.333 1.00 2.21 H new ATOM 626 N GLU A 40 5.610 7.562 5.379 1.00 35.34 N ATOM 627 CA GLU A 40 5.044 7.160 6.673 1.00 74.24 C ATOM 628 C GLU A 40 3.689 6.466 6.506 1.00 13.33 C ATOM 629 O GLU A 40 3.340 5.571 7.281 1.00 0.44 O ATOM 630 CB GLU A 40 4.911 8.381 7.593 1.00 4.43 C ATOM 631 CG GLU A 40 6.199 9.188 7.748 1.00 3.33 C ATOM 632 CD GLU A 40 7.352 8.381 8.309 1.00 22.23 C ATOM 633 OE1 GLU A 40 8.055 7.712 7.530 1.00 71.21 O ATOM 634 OE2 GLU A 40 7.567 8.417 9.534 1.00 63.33 O ATOM 0 H GLU A 40 5.576 8.566 5.205 1.00 35.34 H new ATOM 0 HA GLU A 40 5.726 6.442 7.128 1.00 74.24 H new ATOM 0 HB2 GLU A 40 4.131 9.034 7.202 1.00 4.43 H new ATOM 0 HB3 GLU A 40 4.583 8.047 8.577 1.00 4.43 H new ATOM 0 HG2 GLU A 40 6.486 9.590 6.776 1.00 3.33 H new ATOM 0 HG3 GLU A 40 6.009 10.039 8.402 1.00 3.33 H new ATOM 641 N LEU A 41 2.944 6.875 5.477 1.00 34.21 N ATOM 642 CA LEU A 41 1.678 6.238 5.109 1.00 14.40 C ATOM 643 C LEU A 41 1.909 4.829 4.572 1.00 44.31 C ATOM 644 O LEU A 41 1.097 3.937 4.799 1.00 74.54 O ATOM 645 CB LEU A 41 0.965 7.078 4.046 1.00 11.21 C ATOM 646 CG LEU A 41 -0.319 6.482 3.468 1.00 12.13 C ATOM 647 CD1 LEU A 41 -1.437 6.465 4.498 1.00 41.33 C ATOM 648 CD2 LEU A 41 -0.724 7.249 2.236 1.00 31.42 C ATOM 0 H LEU A 41 3.201 7.657 4.875 1.00 34.21 H new ATOM 0 HA LEU A 41 1.059 6.170 6.003 1.00 14.40 H new ATOM 0 HB2 LEU A 41 0.728 8.050 4.479 1.00 11.21 H new ATOM 0 HB3 LEU A 41 1.660 7.256 3.226 1.00 11.21 H new ATOM 0 HG LEU A 41 -0.127 5.446 3.190 1.00 12.13 H new ATOM 0 HD11 LEU A 41 -2.335 6.035 4.054 1.00 41.33 H new ATOM 0 HD12 LEU A 41 -1.133 5.864 5.355 1.00 41.33 H new ATOM 0 HD13 LEU A 41 -1.646 7.484 4.825 1.00 41.33 H new ATOM 0 HD21 LEU A 41 -1.639 6.822 1.826 1.00 31.42 H new ATOM 0 HD22 LEU A 41 -0.896 8.293 2.498 1.00 31.42 H new ATOM 0 HD23 LEU A 41 0.070 7.187 1.492 1.00 31.42 H new ATOM 660 N ALA A 42 3.029 4.655 3.867 1.00 22.34 N ATOM 661 CA ALA A 42 3.424 3.382 3.283 1.00 50.53 C ATOM 662 C ALA A 42 3.576 2.287 4.322 1.00 13.41 C ATOM 663 O ALA A 42 3.125 1.176 4.108 1.00 12.54 O ATOM 664 CB ALA A 42 4.715 3.563 2.519 1.00 61.11 C ATOM 0 H ALA A 42 3.693 5.408 3.686 1.00 22.34 H new ATOM 0 HA ALA A 42 2.629 3.065 2.608 1.00 50.53 H new ATOM 0 HB1 ALA A 42 5.014 2.611 2.080 1.00 61.11 H new ATOM 0 HB2 ALA A 42 4.569 4.298 1.727 1.00 61.11 H new ATOM 0 HB3 ALA A 42 5.494 3.910 3.198 1.00 61.11 H new ATOM 670 N LYS A 43 4.168 2.639 5.459 1.00 53.24 N ATOM 671 CA LYS A 43 4.383 1.710 6.570 1.00 14.02 C ATOM 672 C LYS A 43 3.055 1.269 7.199 1.00 74.32 C ATOM 673 O LYS A 43 2.912 0.117 7.615 1.00 61.35 O ATOM 674 CB LYS A 43 5.256 2.381 7.625 1.00 23.33 C ATOM 675 CG LYS A 43 6.571 2.898 7.080 1.00 74.43 C ATOM 676 CD LYS A 43 7.260 3.810 8.072 1.00 64.44 C ATOM 677 CE LYS A 43 8.588 4.303 7.534 1.00 34.33 C ATOM 678 NZ LYS A 43 9.274 5.194 8.501 1.00 23.42 N ATOM 0 H LYS A 43 4.515 3.581 5.639 1.00 53.24 H new ATOM 0 HA LYS A 43 4.880 0.821 6.182 1.00 14.02 H new ATOM 0 HB2 LYS A 43 4.704 3.210 8.068 1.00 23.33 H new ATOM 0 HB3 LYS A 43 5.458 1.669 8.425 1.00 23.33 H new ATOM 0 HG2 LYS A 43 7.223 2.058 6.842 1.00 74.43 H new ATOM 0 HG3 LYS A 43 6.394 3.438 6.150 1.00 74.43 H new ATOM 0 HD2 LYS A 43 6.617 4.661 8.295 1.00 64.44 H new ATOM 0 HD3 LYS A 43 7.420 3.277 9.009 1.00 64.44 H new ATOM 0 HE2 LYS A 43 9.228 3.450 7.307 1.00 34.33 H new ATOM 0 HE3 LYS A 43 8.426 4.838 6.598 1.00 34.33 H new ATOM 0 HZ1 LYS A 43 10.304 5.109 8.381 1.00 23.42 H new ATOM 0 HZ2 LYS A 43 8.986 6.179 8.331 1.00 23.42 H new ATOM 0 HZ3 LYS A 43 9.014 4.920 9.470 1.00 23.42 H new ATOM 692 N ARG A 44 2.091 2.193 7.238 1.00 25.14 N ATOM 693 CA ARG A 44 0.754 1.924 7.779 1.00 70.50 C ATOM 694 C ARG A 44 -0.035 0.982 6.874 1.00 1.12 C ATOM 695 O ARG A 44 -0.669 0.048 7.355 1.00 72.32 O ATOM 696 CB ARG A 44 -0.035 3.231 7.950 1.00 20.51 C ATOM 697 CG ARG A 44 0.595 4.238 8.905 1.00 61.12 C ATOM 698 CD ARG A 44 0.770 3.666 10.305 1.00 44.23 C ATOM 699 NE ARG A 44 -0.500 3.300 10.934 1.00 51.35 N ATOM 700 CZ ARG A 44 -0.646 2.313 11.823 1.00 72.21 C ATOM 701 NH1 ARG A 44 0.375 1.543 12.158 1.00 14.44 N ATOM 702 NH2 ARG A 44 -1.826 2.077 12.352 1.00 53.35 N ATOM 0 H ARG A 44 2.214 3.146 6.897 1.00 25.14 H new ATOM 0 HA ARG A 44 0.890 1.448 8.750 1.00 70.50 H new ATOM 0 HB2 ARG A 44 -0.149 3.700 6.973 1.00 20.51 H new ATOM 0 HB3 ARG A 44 -1.036 2.990 8.307 1.00 20.51 H new ATOM 0 HG2 ARG A 44 1.565 4.548 8.516 1.00 61.12 H new ATOM 0 HG3 ARG A 44 -0.029 5.131 8.954 1.00 61.12 H new ATOM 0 HD2 ARG A 44 1.412 2.786 10.255 1.00 44.23 H new ATOM 0 HD3 ARG A 44 1.281 4.398 10.930 1.00 44.23 H new ATOM 0 HE ARG A 44 -1.330 3.834 10.676 1.00 51.35 H new ATOM 0 HH11 ARG A 44 1.291 1.698 11.736 1.00 14.44 H new ATOM 0 HH12 ARG A 44 0.247 0.794 12.838 1.00 14.44 H new ATOM 0 HH21 ARG A 44 -2.628 2.647 12.084 1.00 53.35 H new ATOM 0 HH22 ARG A 44 -1.939 1.324 13.031 1.00 53.35 H new ATOM 716 N THR A 45 0.051 1.222 5.561 1.00 73.22 N ATOM 717 CA THR A 45 -0.689 0.455 4.564 1.00 1.44 C ATOM 718 C THR A 45 -0.105 -0.958 4.404 1.00 64.54 C ATOM 719 O THR A 45 -0.849 -1.917 4.238 1.00 2.25 O ATOM 720 CB THR A 45 -0.686 1.187 3.202 1.00 24.11 C ATOM 721 OG1 THR A 45 -1.031 2.569 3.385 1.00 2.05 O ATOM 722 CG2 THR A 45 -1.674 0.562 2.228 1.00 33.30 C ATOM 0 H THR A 45 0.638 1.956 5.163 1.00 73.22 H new ATOM 0 HA THR A 45 -1.717 0.363 4.913 1.00 1.44 H new ATOM 0 HB THR A 45 0.318 1.099 2.787 1.00 24.11 H new ATOM 0 HG1 THR A 45 -0.283 3.040 3.808 1.00 2.05 H new ATOM 0 HG21 THR A 45 -1.644 1.103 1.282 1.00 33.30 H new ATOM 0 HG22 THR A 45 -1.407 -0.481 2.058 1.00 33.30 H new ATOM 0 HG23 THR A 45 -2.680 0.616 2.645 1.00 33.30 H new ATOM 730 N LEU A 46 1.226 -1.086 4.492 1.00 4.53 N ATOM 731 CA LEU A 46 1.896 -2.395 4.411 1.00 4.23 C ATOM 732 C LEU A 46 1.578 -3.280 5.611 1.00 41.20 C ATOM 733 O LEU A 46 1.587 -4.495 5.493 1.00 64.41 O ATOM 734 CB LEU A 46 3.413 -2.244 4.287 1.00 10.11 C ATOM 735 CG LEU A 46 3.921 -1.585 3.004 1.00 3.33 C ATOM 736 CD1 LEU A 46 5.431 -1.515 3.032 1.00 40.22 C ATOM 737 CD2 LEU A 46 3.441 -2.331 1.766 1.00 61.01 C ATOM 0 H LEU A 46 1.862 -0.299 4.619 1.00 4.53 H new ATOM 0 HA LEU A 46 1.508 -2.876 3.513 1.00 4.23 H new ATOM 0 HB2 LEU A 46 3.770 -1.662 5.136 1.00 10.11 H new ATOM 0 HB3 LEU A 46 3.864 -3.233 4.366 1.00 10.11 H new ATOM 0 HG LEU A 46 3.515 -0.575 2.952 1.00 3.33 H new ATOM 0 HD11 LEU A 46 5.790 -1.045 2.117 1.00 40.22 H new ATOM 0 HD12 LEU A 46 5.752 -0.927 3.892 1.00 40.22 H new ATOM 0 HD13 LEU A 46 5.841 -2.522 3.108 1.00 40.22 H new ATOM 0 HD21 LEU A 46 3.821 -1.835 0.873 1.00 61.01 H new ATOM 0 HD22 LEU A 46 3.807 -3.357 1.795 1.00 61.01 H new ATOM 0 HD23 LEU A 46 2.351 -2.335 1.743 1.00 61.01 H new ATOM 749 N ALA A 47 1.293 -2.656 6.764 1.00 3.35 N ATOM 750 CA ALA A 47 0.876 -3.381 7.969 1.00 73.03 C ATOM 751 C ALA A 47 -0.554 -3.930 7.831 1.00 15.40 C ATOM 752 O ALA A 47 -0.925 -4.893 8.499 1.00 22.54 O ATOM 753 CB ALA A 47 0.974 -2.472 9.182 1.00 25.44 C ATOM 0 H ALA A 47 1.345 -1.645 6.885 1.00 3.35 H new ATOM 0 HA ALA A 47 1.547 -4.230 8.099 1.00 73.03 H new ATOM 0 HB1 ALA A 47 0.662 -3.018 10.072 1.00 25.44 H new ATOM 0 HB2 ALA A 47 2.004 -2.137 9.304 1.00 25.44 H new ATOM 0 HB3 ALA A 47 0.326 -1.607 9.042 1.00 25.44 H new ATOM 759 N LYS A 48 -1.337 -3.313 6.944 1.00 33.32 N ATOM 760 CA LYS A 48 -2.720 -3.713 6.690 1.00 33.33 C ATOM 761 C LYS A 48 -2.790 -4.870 5.689 1.00 52.13 C ATOM 762 O LYS A 48 -3.680 -5.713 5.778 1.00 23.21 O ATOM 763 CB LYS A 48 -3.513 -2.530 6.135 1.00 52.22 C ATOM 764 CG LYS A 48 -3.549 -1.315 7.043 1.00 20.03 C ATOM 765 CD LYS A 48 -4.613 -1.414 8.123 1.00 11.12 C ATOM 766 CE LYS A 48 -4.510 -0.239 9.082 1.00 13.04 C ATOM 767 NZ LYS A 48 -5.716 -0.096 9.935 1.00 71.22 N ATOM 0 H LYS A 48 -1.028 -2.520 6.381 1.00 33.32 H new ATOM 0 HA LYS A 48 -3.149 -4.041 7.637 1.00 33.33 H new ATOM 0 HB2 LYS A 48 -3.084 -2.239 5.176 1.00 52.22 H new ATOM 0 HB3 LYS A 48 -4.536 -2.853 5.941 1.00 52.22 H new ATOM 0 HG2 LYS A 48 -2.573 -1.190 7.512 1.00 20.03 H new ATOM 0 HG3 LYS A 48 -3.731 -0.424 6.442 1.00 20.03 H new ATOM 0 HD2 LYS A 48 -5.602 -1.432 7.666 1.00 11.12 H new ATOM 0 HD3 LYS A 48 -4.497 -2.349 8.671 1.00 11.12 H new ATOM 0 HE2 LYS A 48 -3.633 -0.367 9.716 1.00 13.04 H new ATOM 0 HE3 LYS A 48 -4.360 0.679 8.513 1.00 13.04 H new ATOM 0 HZ1 LYS A 48 -5.597 0.718 10.571 1.00 71.22 H new ATOM 0 HZ2 LYS A 48 -6.551 0.054 9.333 1.00 71.22 H new ATOM 0 HZ3 LYS A 48 -5.846 -0.960 10.499 1.00 71.22 H new ATOM 781 N ILE A 49 -1.849 -4.900 4.737 1.00 72.31 N ATOM 782 CA ILE A 49 -1.839 -5.926 3.686 1.00 71.24 C ATOM 783 C ILE A 49 -0.922 -7.112 4.083 1.00 51.31 C ATOM 784 O ILE A 49 -0.916 -8.160 3.435 1.00 73.14 O ATOM 785 CB ILE A 49 -1.399 -5.328 2.309 1.00 30.11 C ATOM 786 CG1 ILE A 49 -2.008 -3.941 2.084 1.00 73.13 C ATOM 787 CG2 ILE A 49 -1.841 -6.235 1.174 1.00 24.45 C ATOM 788 CD1 ILE A 49 -1.386 -3.187 0.928 1.00 22.45 C ATOM 0 H ILE A 49 -1.086 -4.227 4.673 1.00 72.31 H new ATOM 0 HA ILE A 49 -2.858 -6.298 3.579 1.00 71.24 H new ATOM 0 HB ILE A 49 -0.312 -5.245 2.325 1.00 30.11 H new ATOM 0 HG12 ILE A 49 -3.078 -4.048 1.904 1.00 73.13 H new ATOM 0 HG13 ILE A 49 -1.895 -3.352 2.994 1.00 73.13 H new ATOM 0 HG21 ILE A 49 -1.528 -5.806 0.222 1.00 24.45 H new ATOM 0 HG22 ILE A 49 -1.386 -7.218 1.296 1.00 24.45 H new ATOM 0 HG23 ILE A 49 -2.927 -6.333 1.188 1.00 24.45 H new ATOM 0 HD11 ILE A 49 -1.867 -2.214 0.828 1.00 22.45 H new ATOM 0 HD12 ILE A 49 -0.321 -3.048 1.115 1.00 22.45 H new ATOM 0 HD13 ILE A 49 -1.522 -3.755 0.008 1.00 22.45 H new ATOM 800 N ALA A 50 -0.137 -6.923 5.157 1.00 22.21 N ATOM 801 CA ALA A 50 0.655 -8.004 5.780 1.00 33.30 C ATOM 802 C ALA A 50 -0.180 -9.237 6.234 1.00 61.40 C ATOM 803 O ALA A 50 0.239 -10.360 5.947 1.00 31.22 O ATOM 804 CB ALA A 50 1.480 -7.451 6.944 1.00 0.54 C ATOM 0 H ALA A 50 -0.032 -6.020 5.619 1.00 22.21 H new ATOM 0 HA ALA A 50 1.316 -8.377 4.998 1.00 33.30 H new ATOM 0 HB1 ALA A 50 2.059 -8.257 7.395 1.00 0.54 H new ATOM 0 HB2 ALA A 50 2.157 -6.680 6.576 1.00 0.54 H new ATOM 0 HB3 ALA A 50 0.813 -7.022 7.691 1.00 0.54 H new ATOM 810 N PRO A 51 -1.370 -9.098 6.934 1.00 2.34 N ATOM 811 CA PRO A 51 -2.215 -10.263 7.262 1.00 3.33 C ATOM 812 C PRO A 51 -3.047 -10.771 6.078 1.00 72.10 C ATOM 813 O PRO A 51 -3.772 -11.766 6.206 1.00 72.13 O ATOM 814 CB PRO A 51 -3.156 -9.763 8.368 1.00 25.12 C ATOM 815 CG PRO A 51 -2.733 -8.372 8.684 1.00 13.23 C ATOM 816 CD PRO A 51 -1.958 -7.875 7.509 1.00 31.03 C ATOM 0 HA PRO A 51 -1.589 -11.105 7.557 1.00 3.33 H new ATOM 0 HB2 PRO A 51 -4.194 -9.787 8.035 1.00 25.12 H new ATOM 0 HB3 PRO A 51 -3.090 -10.399 9.251 1.00 25.12 H new ATOM 0 HG2 PRO A 51 -3.600 -7.738 8.870 1.00 13.23 H new ATOM 0 HG3 PRO A 51 -2.122 -8.350 9.586 1.00 13.23 H new ATOM 0 HD2 PRO A 51 -2.601 -7.365 6.792 1.00 31.03 H new ATOM 0 HD3 PRO A 51 -1.188 -7.164 7.809 1.00 31.03 H new ATOM 824 N LEU A 52 -2.944 -10.097 4.933 1.00 31.42 N ATOM 825 CA LEU A 52 -3.599 -10.560 3.731 1.00 22.33 C ATOM 826 C LEU A 52 -2.692 -11.544 3.021 1.00 41.53 C ATOM 827 O LEU A 52 -1.470 -11.376 2.990 1.00 55.22 O ATOM 828 CB LEU A 52 -3.938 -9.419 2.754 1.00 4.33 C ATOM 829 CG LEU A 52 -4.891 -8.331 3.257 1.00 35.40 C ATOM 830 CD1 LEU A 52 -5.222 -7.380 2.122 1.00 55.43 C ATOM 831 CD2 LEU A 52 -6.168 -8.920 3.830 1.00 61.31 C ATOM 0 H LEU A 52 -2.413 -9.233 4.822 1.00 31.42 H new ATOM 0 HA LEU A 52 -4.537 -11.024 4.037 1.00 22.33 H new ATOM 0 HB2 LEU A 52 -3.005 -8.940 2.456 1.00 4.33 H new ATOM 0 HB3 LEU A 52 -4.371 -9.860 1.856 1.00 4.33 H new ATOM 0 HG LEU A 52 -4.390 -7.790 4.059 1.00 35.40 H new ATOM 0 HD11 LEU A 52 -5.900 -6.606 2.482 1.00 55.43 H new ATOM 0 HD12 LEU A 52 -4.305 -6.917 1.756 1.00 55.43 H new ATOM 0 HD13 LEU A 52 -5.698 -7.932 1.312 1.00 55.43 H new ATOM 0 HD21 LEU A 52 -6.817 -8.115 4.176 1.00 61.31 H new ATOM 0 HD22 LEU A 52 -6.682 -9.494 3.059 1.00 61.31 H new ATOM 0 HD23 LEU A 52 -5.923 -9.574 4.667 1.00 61.31 H new ATOM 843 N THR A 53 -3.299 -12.581 2.482 1.00 22.14 N ATOM 844 CA THR A 53 -2.617 -13.471 1.569 1.00 65.01 C ATOM 845 C THR A 53 -2.683 -12.861 0.145 1.00 62.24 C ATOM 846 O THR A 53 -3.386 -11.862 -0.066 1.00 3.00 O ATOM 847 CB THR A 53 -3.180 -14.935 1.685 1.00 13.14 C ATOM 848 OG1 THR A 53 -2.655 -15.803 0.675 1.00 21.15 O ATOM 849 CG2 THR A 53 -4.697 -14.974 1.652 1.00 33.33 C ATOM 0 H THR A 53 -4.272 -12.829 2.663 1.00 22.14 H new ATOM 0 HA THR A 53 -1.562 -13.565 1.827 1.00 65.01 H new ATOM 0 HB THR A 53 -2.847 -15.298 2.657 1.00 13.14 H new ATOM 0 HG1 THR A 53 -3.031 -16.701 0.788 1.00 21.15 H new ATOM 0 HG21 THR A 53 -5.036 -16.006 1.735 1.00 33.33 H new ATOM 0 HG22 THR A 53 -5.094 -14.393 2.485 1.00 33.33 H new ATOM 0 HG23 THR A 53 -5.052 -14.550 0.712 1.00 33.33 H new ATOM 857 N GLU A 54 -1.941 -13.437 -0.801 1.00 42.03 N ATOM 858 CA GLU A 54 -1.673 -12.827 -2.111 1.00 20.34 C ATOM 859 C GLU A 54 -2.947 -12.592 -2.931 1.00 11.14 C ATOM 860 O GLU A 54 -3.120 -11.542 -3.556 1.00 64.13 O ATOM 861 CB GLU A 54 -0.722 -13.740 -2.892 1.00 34.01 C ATOM 862 CG GLU A 54 -0.117 -13.099 -4.131 1.00 24.31 C ATOM 863 CD GLU A 54 0.763 -11.923 -3.780 1.00 63.51 C ATOM 864 OE1 GLU A 54 1.754 -12.132 -3.051 1.00 52.13 O ATOM 865 OE2 GLU A 54 0.463 -10.799 -4.205 1.00 50.32 O ATOM 0 H GLU A 54 -1.503 -14.350 -0.682 1.00 42.03 H new ATOM 0 HA GLU A 54 -1.225 -11.849 -1.936 1.00 20.34 H new ATOM 0 HB2 GLU A 54 0.084 -14.057 -2.230 1.00 34.01 H new ATOM 0 HB3 GLU A 54 -1.262 -14.639 -3.189 1.00 34.01 H new ATOM 0 HG2 GLU A 54 0.467 -13.841 -4.676 1.00 24.31 H new ATOM 0 HG3 GLU A 54 -0.915 -12.770 -4.797 1.00 24.31 H new ATOM 872 N ASN A 55 -3.839 -13.574 -2.884 1.00 1.43 N ATOM 873 CA ASN A 55 -5.049 -13.591 -3.697 1.00 0.42 C ATOM 874 C ASN A 55 -6.123 -12.617 -3.176 1.00 52.13 C ATOM 875 O ASN A 55 -6.944 -12.135 -3.967 1.00 62.12 O ATOM 876 CB ASN A 55 -5.588 -15.015 -3.772 1.00 33.42 C ATOM 877 CG ASN A 55 -6.304 -15.284 -5.076 1.00 71.32 C ATOM 878 OD1 ASN A 55 -5.681 -15.655 -6.069 1.00 75.54 O ATOM 879 ND2 ASN A 55 -7.612 -15.105 -5.090 1.00 22.02 N ATOM 0 H ASN A 55 -3.742 -14.387 -2.276 1.00 1.43 H new ATOM 0 HA ASN A 55 -4.788 -13.248 -4.698 1.00 0.42 H new ATOM 0 HB2 ASN A 55 -4.765 -15.720 -3.659 1.00 33.42 H new ATOM 0 HB3 ASN A 55 -6.272 -15.188 -2.941 1.00 33.42 H new ATOM 0 HD21 ASN A 55 -8.141 -15.275 -5.945 1.00 22.02 H new ATOM 0 HD22 ASN A 55 -8.094 -14.796 -4.246 1.00 22.02 H new ATOM 886 N GLU A 56 -6.117 -12.352 -1.854 1.00 43.44 N ATOM 887 CA GLU A 56 -7.092 -11.439 -1.218 1.00 71.34 C ATOM 888 C GLU A 56 -7.025 -10.031 -1.794 1.00 53.12 C ATOM 889 O GLU A 56 -8.044 -9.505 -2.233 1.00 64.42 O ATOM 890 CB GLU A 56 -6.867 -11.355 0.296 1.00 44.22 C ATOM 891 CG GLU A 56 -7.301 -12.586 1.062 1.00 52.14 C ATOM 892 CD GLU A 56 -8.801 -12.787 1.088 1.00 32.32 C ATOM 893 OE1 GLU A 56 -9.489 -12.078 1.851 1.00 13.15 O ATOM 894 OE2 GLU A 56 -9.296 -13.666 0.362 1.00 65.14 O ATOM 0 H GLU A 56 -5.445 -12.759 -1.203 1.00 43.44 H new ATOM 0 HA GLU A 56 -8.076 -11.859 -1.426 1.00 71.34 H new ATOM 0 HB2 GLU A 56 -5.808 -11.179 0.484 1.00 44.22 H new ATOM 0 HB3 GLU A 56 -7.407 -10.491 0.684 1.00 44.22 H new ATOM 0 HG2 GLU A 56 -6.833 -13.464 0.617 1.00 52.14 H new ATOM 0 HG3 GLU A 56 -6.935 -12.514 2.086 1.00 52.14 H new ATOM 901 N TYR A 57 -5.814 -9.449 -1.826 1.00 32.04 N ATOM 902 CA TYR A 57 -5.605 -8.078 -2.323 1.00 35.21 C ATOM 903 C TYR A 57 -5.826 -7.980 -3.844 1.00 43.23 C ATOM 904 O TYR A 57 -6.174 -6.911 -4.349 1.00 62.12 O ATOM 905 CB TYR A 57 -4.196 -7.579 -1.943 1.00 45.51 C ATOM 906 CG TYR A 57 -3.881 -6.174 -2.438 1.00 64.34 C ATOM 907 CD1 TYR A 57 -4.323 -5.052 -1.750 1.00 71.13 C ATOM 908 CD2 TYR A 57 -3.170 -5.979 -3.621 1.00 22.24 C ATOM 909 CE1 TYR A 57 -4.070 -3.784 -2.231 1.00 63.11 C ATOM 910 CE2 TYR A 57 -2.911 -4.717 -4.098 1.00 24.25 C ATOM 911 CZ TYR A 57 -3.363 -3.625 -3.404 1.00 63.41 C ATOM 912 OH TYR A 57 -3.124 -2.368 -3.899 1.00 60.44 O ATOM 0 H TYR A 57 -4.960 -9.910 -1.512 1.00 32.04 H new ATOM 0 HA TYR A 57 -6.346 -7.437 -1.846 1.00 35.21 H new ATOM 0 HB2 TYR A 57 -4.094 -7.602 -0.858 1.00 45.51 H new ATOM 0 HB3 TYR A 57 -3.456 -8.270 -2.347 1.00 45.51 H new ATOM 0 HD1 TYR A 57 -4.871 -5.173 -0.827 1.00 71.13 H new ATOM 0 HD2 TYR A 57 -2.816 -6.837 -4.173 1.00 22.24 H new ATOM 0 HE1 TYR A 57 -4.425 -2.919 -1.691 1.00 63.11 H new ATOM 0 HE2 TYR A 57 -2.355 -4.586 -5.014 1.00 24.25 H new ATOM 0 HH TYR A 57 -3.888 -2.079 -4.441 1.00 60.44 H new ATOM 922 N ALA A 58 -5.659 -9.097 -4.555 1.00 41.13 N ATOM 923 CA ALA A 58 -5.864 -9.141 -6.008 1.00 1.23 C ATOM 924 C ALA A 58 -7.332 -8.860 -6.388 1.00 71.04 C ATOM 925 O ALA A 58 -7.606 -8.329 -7.466 1.00 11.42 O ATOM 926 CB ALA A 58 -5.414 -10.491 -6.548 1.00 41.44 C ATOM 0 H ALA A 58 -5.381 -9.989 -4.147 1.00 41.13 H new ATOM 0 HA ALA A 58 -5.261 -8.354 -6.461 1.00 1.23 H new ATOM 0 HB1 ALA A 58 -5.567 -10.521 -7.627 1.00 41.44 H new ATOM 0 HB2 ALA A 58 -4.357 -10.637 -6.328 1.00 41.44 H new ATOM 0 HB3 ALA A 58 -5.995 -11.283 -6.077 1.00 41.44 H new ATOM 932 N GLU A 59 -8.261 -9.219 -5.488 1.00 13.44 N ATOM 933 CA GLU A 59 -9.686 -8.932 -5.664 1.00 74.15 C ATOM 934 C GLU A 59 -10.058 -7.491 -5.244 1.00 11.02 C ATOM 935 O GLU A 59 -11.139 -7.009 -5.581 1.00 25.32 O ATOM 936 CB GLU A 59 -10.529 -9.967 -4.915 1.00 64.34 C ATOM 937 CG GLU A 59 -10.355 -11.375 -5.469 1.00 50.41 C ATOM 938 CD GLU A 59 -11.275 -12.388 -4.829 1.00 74.31 C ATOM 939 OE1 GLU A 59 -12.490 -12.341 -5.091 1.00 63.22 O ATOM 940 OE2 GLU A 59 -10.789 -13.253 -4.078 1.00 42.31 O ATOM 0 H GLU A 59 -8.043 -9.714 -4.623 1.00 13.44 H new ATOM 0 HA GLU A 59 -9.906 -9.004 -6.729 1.00 74.15 H new ATOM 0 HB2 GLU A 59 -10.255 -9.959 -3.860 1.00 64.34 H new ATOM 0 HB3 GLU A 59 -11.580 -9.685 -4.973 1.00 64.34 H new ATOM 0 HG2 GLU A 59 -10.535 -11.360 -6.544 1.00 50.41 H new ATOM 0 HG3 GLU A 59 -9.322 -11.690 -5.323 1.00 50.41 H new ATOM 947 N LEU A 60 -9.166 -6.810 -4.509 1.00 61.15 N ATOM 948 CA LEU A 60 -9.374 -5.399 -4.147 1.00 14.13 C ATOM 949 C LEU A 60 -8.904 -4.482 -5.267 1.00 23.33 C ATOM 950 O LEU A 60 -9.666 -3.617 -5.709 1.00 60.24 O ATOM 951 CB LEU A 60 -8.636 -5.000 -2.852 1.00 35.45 C ATOM 952 CG LEU A 60 -9.335 -5.321 -1.526 1.00 4.13 C ATOM 953 CD1 LEU A 60 -8.999 -6.722 -1.048 1.00 73.42 C ATOM 954 CD2 LEU A 60 -8.950 -4.301 -0.465 1.00 25.15 C ATOM 0 H LEU A 60 -8.297 -7.211 -4.155 1.00 61.15 H new ATOM 0 HA LEU A 60 -10.446 -5.286 -3.982 1.00 14.13 H new ATOM 0 HB2 LEU A 60 -7.664 -5.493 -2.850 1.00 35.45 H new ATOM 0 HB3 LEU A 60 -8.449 -3.927 -2.885 1.00 35.45 H new ATOM 0 HG LEU A 60 -10.410 -5.271 -1.696 1.00 4.13 H new ATOM 0 HD11 LEU A 60 -9.511 -6.917 -0.106 1.00 73.42 H new ATOM 0 HD12 LEU A 60 -9.322 -7.448 -1.794 1.00 73.42 H new ATOM 0 HD13 LEU A 60 -7.922 -6.808 -0.901 1.00 73.42 H new ATOM 0 HD21 LEU A 60 -9.454 -4.542 0.471 1.00 25.15 H new ATOM 0 HD22 LEU A 60 -7.871 -4.324 -0.313 1.00 25.15 H new ATOM 0 HD23 LEU A 60 -9.249 -3.305 -0.792 1.00 25.15 H new ATOM 966 N ALA A 61 -7.641 -4.705 -5.702 1.00 62.24 N ATOM 967 CA ALA A 61 -6.928 -3.877 -6.690 1.00 61.30 C ATOM 968 C ALA A 61 -6.838 -2.407 -6.234 1.00 41.22 C ATOM 969 O ALA A 61 -5.995 -2.079 -5.399 1.00 43.10 O ATOM 970 CB ALA A 61 -7.518 -4.026 -8.094 1.00 20.44 C ATOM 0 H ALA A 61 -7.080 -5.487 -5.364 1.00 62.24 H new ATOM 0 HA ALA A 61 -5.905 -4.248 -6.752 1.00 61.30 H new ATOM 0 HB1 ALA A 61 -6.962 -3.398 -8.791 1.00 20.44 H new ATOM 0 HB2 ALA A 61 -7.449 -5.067 -8.409 1.00 20.44 H new ATOM 0 HB3 ALA A 61 -8.564 -3.719 -8.084 1.00 20.44 H new ATOM 976 N ILE A 62 -7.697 -1.534 -6.777 1.00 12.10 N ATOM 977 CA ILE A 62 -7.853 -0.172 -6.265 1.00 32.24 C ATOM 978 C ILE A 62 -9.259 -0.054 -5.687 1.00 51.32 C ATOM 979 O ILE A 62 -10.228 0.219 -6.404 1.00 61.30 O ATOM 980 CB ILE A 62 -7.619 0.934 -7.347 1.00 63.13 C ATOM 981 CG1 ILE A 62 -6.273 0.746 -8.076 1.00 13.54 C ATOM 982 CG2 ILE A 62 -7.675 2.332 -6.728 1.00 62.43 C ATOM 983 CD1 ILE A 62 -5.049 0.802 -7.180 1.00 52.35 C ATOM 0 H ILE A 62 -8.295 -1.751 -7.574 1.00 12.10 H new ATOM 0 HA ILE A 62 -7.089 -0.004 -5.506 1.00 32.24 H new ATOM 0 HB ILE A 62 -8.423 0.834 -8.077 1.00 63.13 H new ATOM 0 HG12 ILE A 62 -6.286 -0.215 -8.590 1.00 13.54 H new ATOM 0 HG13 ILE A 62 -6.180 1.516 -8.842 1.00 13.54 H new ATOM 0 HG21 ILE A 62 -7.509 3.080 -7.503 1.00 62.43 H new ATOM 0 HG22 ILE A 62 -8.654 2.490 -6.275 1.00 62.43 H new ATOM 0 HG23 ILE A 62 -6.902 2.423 -5.965 1.00 62.43 H new ATOM 0 HD11 ILE A 62 -4.151 0.660 -7.781 1.00 52.35 H new ATOM 0 HD12 ILE A 62 -5.004 1.772 -6.685 1.00 52.35 H new ATOM 0 HD13 ILE A 62 -5.111 0.014 -6.429 1.00 52.35 H new ATOM 995 N PHE A 63 -9.374 -0.344 -4.404 1.00 72.25 N ATOM 996 CA PHE A 63 -10.656 -0.343 -3.726 1.00 52.05 C ATOM 997 C PHE A 63 -10.847 1.002 -3.031 1.00 15.14 C ATOM 998 O PHE A 63 -10.206 1.253 -2.015 1.00 45.13 O ATOM 999 CB PHE A 63 -10.696 -1.502 -2.724 1.00 62.21 C ATOM 1000 CG PHE A 63 -12.048 -2.146 -2.570 1.00 5.22 C ATOM 1001 CD1 PHE A 63 -12.478 -3.103 -3.477 1.00 41.43 C ATOM 1002 CD2 PHE A 63 -12.878 -1.812 -1.512 1.00 70.44 C ATOM 1003 CE1 PHE A 63 -13.711 -3.708 -3.337 1.00 11.04 C ATOM 1004 CE2 PHE A 63 -14.116 -2.414 -1.370 1.00 34.44 C ATOM 1005 CZ PHE A 63 -14.529 -3.365 -2.281 1.00 44.23 C ATOM 0 H PHE A 63 -8.585 -0.586 -3.805 1.00 72.25 H new ATOM 0 HA PHE A 63 -11.469 -0.481 -4.438 1.00 52.05 H new ATOM 0 HB2 PHE A 63 -9.979 -2.261 -3.037 1.00 62.21 H new ATOM 0 HB3 PHE A 63 -10.369 -1.136 -1.751 1.00 62.21 H new ATOM 0 HD1 PHE A 63 -11.840 -3.379 -4.304 1.00 41.43 H new ATOM 0 HD2 PHE A 63 -12.556 -1.075 -0.791 1.00 70.44 H new ATOM 0 HE1 PHE A 63 -14.034 -4.449 -4.053 1.00 11.04 H new ATOM 0 HE2 PHE A 63 -14.759 -2.140 -0.547 1.00 34.44 H new ATOM 0 HZ PHE A 63 -15.492 -3.840 -2.167 1.00 44.23 H new ATOM 1015 N ALA A 64 -11.720 1.850 -3.626 1.00 21.45 N ATOM 1016 CA ALA A 64 -11.864 3.297 -3.314 1.00 40.25 C ATOM 1017 C ALA A 64 -10.637 4.068 -3.821 1.00 45.34 C ATOM 1018 O ALA A 64 -9.916 3.554 -4.680 1.00 23.22 O ATOM 1019 CB ALA A 64 -12.148 3.572 -1.828 1.00 72.34 C ATOM 0 H ALA A 64 -12.362 1.541 -4.356 1.00 21.45 H new ATOM 0 HA ALA A 64 -12.746 3.659 -3.843 1.00 40.25 H new ATOM 0 HB1 ALA A 64 -12.242 4.646 -1.668 1.00 72.34 H new ATOM 0 HB2 ALA A 64 -13.076 3.079 -1.538 1.00 72.34 H new ATOM 0 HB3 ALA A 64 -11.328 3.186 -1.223 1.00 72.34 H new ATOM 1025 N ALA A 65 -10.482 5.336 -3.362 1.00 41.31 N ATOM 1026 CA ALA A 65 -9.303 6.220 -3.600 1.00 51.34 C ATOM 1027 C ALA A 65 -9.260 6.874 -4.975 1.00 55.34 C ATOM 1028 O ALA A 65 -8.615 7.907 -5.128 1.00 23.21 O ATOM 1029 CB ALA A 65 -7.987 5.529 -3.336 1.00 15.24 C ATOM 0 H ALA A 65 -11.198 5.791 -2.795 1.00 41.31 H new ATOM 0 HA ALA A 65 -9.444 7.017 -2.870 1.00 51.34 H new ATOM 0 HB1 ALA A 65 -7.168 6.222 -3.526 1.00 15.24 H new ATOM 0 HB2 ALA A 65 -7.951 5.200 -2.297 1.00 15.24 H new ATOM 0 HB3 ALA A 65 -7.891 4.665 -3.994 1.00 15.24 H new