USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 513 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 80 ASN : amide:sc= -3.06 K(o=-6.4,f=-10!) USER MOD Set 1.2: A 84 LYS NZ :NH3+ 177:sc= -3.35 (180deg=-0.36) USER MOD Set 2.1: A 45 GLN : amide:sc= -1.08 K(o=-1.3,f=-13!) USER MOD Set 2.2: A 61 LYS NZ :NH3+ -111:sc= -0.2 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.0145) USER MOD Single : A 34 TYR OH : rot 151:sc= 0.171 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.13) USER MOD Single : A 42 ASN : amide:sc= -0.965 K(o=-0.97,f=-0.15) USER MOD Single : A 43 ASN : amide:sc=-0.00364 K(o=-0.0036,f=-1.3) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 57 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.15) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -32:sc= 0.342 USER MOD Single : A 64 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 66 TYR OH : rot -48:sc= -2.44! USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 57:sc= 0.532 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 76 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.155) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 70.237 -8.163 4.166 1.00 0.19 N ATOM 89 CA ARG A 30 71.138 -7.661 5.201 1.00 0.19 C ATOM 90 C ARG A 30 70.775 -6.224 5.566 1.00 0.15 C ATOM 91 O ARG A 30 70.308 -5.469 4.717 1.00 0.13 O ATOM 92 CB ARG A 30 72.586 -7.720 4.711 1.00 0.21 C ATOM 93 CG ARG A 30 72.976 -9.175 4.445 1.00 0.59 C ATOM 94 CD ARG A 30 74.433 -9.238 3.985 1.00 0.95 C ATOM 95 NE ARG A 30 75.330 -8.894 5.093 1.00 1.70 N ATOM 96 CZ ARG A 30 75.599 -9.723 6.113 1.00 2.16 C ATOM 97 NH1 ARG A 30 75.077 -10.923 6.195 1.00 2.37 N ATOM 98 NH2 ARG A 30 76.409 -9.322 7.054 1.00 2.74 N ATOM 0 HA ARG A 30 71.035 -8.288 6.086 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.697 -7.130 3.801 1.00 0.21 H new ATOM 0 HB3 ARG A 30 73.251 -7.285 5.456 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.843 -9.769 5.349 1.00 0.59 H new ATOM 0 HG3 ARG A 30 72.324 -9.604 3.683 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.663 -10.238 3.619 1.00 0.95 H new ATOM 0 HD3 ARG A 30 74.590 -8.550 3.154 1.00 0.95 H new ATOM 0 HE ARG A 30 75.773 -7.975 5.088 1.00 1.70 H new ATOM 0 HH11 ARG A 30 74.443 -11.254 5.468 1.00 2.37 H new ATOM 0 HH12 ARG A 30 75.305 -11.525 6.986 1.00 2.37 H new ATOM 0 HH21 ARG A 30 76.826 -8.392 7.006 1.00 2.74 H new ATOM 0 HH22 ARG A 30 76.625 -9.938 7.837 1.00 2.74 H new ATOM 112 N LYS A 31 70.952 -5.858 6.834 1.00 0.15 N ATOM 113 CA LYS A 31 70.705 -4.479 7.254 1.00 0.13 C ATOM 114 C LYS A 31 71.910 -3.609 6.910 1.00 0.11 C ATOM 115 O LYS A 31 73.053 -4.013 7.122 1.00 0.13 O ATOM 116 CB LYS A 31 70.433 -4.415 8.759 1.00 0.16 C ATOM 117 CG LYS A 31 69.271 -5.344 9.127 1.00 0.92 C ATOM 118 CD LYS A 31 67.984 -4.863 8.452 1.00 0.91 C ATOM 119 CE LYS A 31 66.800 -5.683 8.969 1.00 1.87 C ATOM 120 NZ LYS A 31 66.368 -5.151 10.291 1.00 2.29 N ATOM 0 H LYS A 31 71.260 -6.484 7.578 1.00 0.15 H new ATOM 0 HA LYS A 31 69.827 -4.107 6.725 1.00 0.13 H new ATOM 0 HB2 LYS A 31 71.328 -4.704 9.310 1.00 0.16 H new ATOM 0 HB3 LYS A 31 70.196 -3.392 9.050 1.00 0.16 H new ATOM 0 HG2 LYS A 31 69.496 -6.364 8.814 1.00 0.92 H new ATOM 0 HG3 LYS A 31 69.139 -5.364 10.209 1.00 0.92 H new ATOM 0 HD2 LYS A 31 67.825 -3.805 8.659 1.00 0.91 H new ATOM 0 HD3 LYS A 31 68.067 -4.967 7.370 1.00 0.91 H new ATOM 0 HE2 LYS A 31 65.974 -5.637 8.259 1.00 1.87 H new ATOM 0 HE3 LYS A 31 67.083 -6.732 9.062 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 66.062 -5.938 10.899 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 67.163 -4.654 10.742 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 65.577 -4.489 10.157 1.00 2.29 H new ATOM 134 N VAL A 32 71.657 -2.414 6.379 1.00 0.09 N ATOM 135 CA VAL A 32 72.746 -1.511 6.006 1.00 0.09 C ATOM 136 C VAL A 32 72.448 -0.070 6.428 1.00 0.08 C ATOM 137 O VAL A 32 71.352 0.445 6.207 1.00 0.08 O ATOM 138 CB VAL A 32 72.982 -1.581 4.491 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.171 -0.701 4.095 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.285 -3.026 4.085 1.00 0.11 C ATOM 0 H VAL A 32 70.721 -2.051 6.199 1.00 0.09 H new ATOM 0 HA VAL A 32 73.647 -1.831 6.530 1.00 0.09 H new ATOM 0 HB VAL A 32 72.084 -1.227 3.984 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.326 -0.761 3.018 1.00 0.12 H new ATOM 0 HG12 VAL A 32 73.968 0.333 4.375 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.067 -1.047 4.610 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.452 -3.074 3.009 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.178 -3.371 4.607 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.441 -3.663 4.350 1.00 0.11 H new ATOM 150 N ASP A 33 73.447 0.563 7.037 1.00 0.09 N ATOM 151 CA ASP A 33 73.368 1.976 7.402 1.00 0.08 C ATOM 152 C ASP A 33 73.538 2.861 6.167 1.00 0.08 C ATOM 153 O ASP A 33 74.248 2.499 5.229 1.00 0.10 O ATOM 154 CB ASP A 33 74.464 2.294 8.426 1.00 0.11 C ATOM 155 CG ASP A 33 74.235 1.507 9.714 1.00 0.74 C ATOM 156 OD1 ASP A 33 73.088 1.242 10.037 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.215 1.178 10.362 1.00 0.47 O ATOM 0 H ASP A 33 74.328 0.116 7.290 1.00 0.09 H new ATOM 0 HA ASP A 33 72.388 2.177 7.836 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.441 2.047 8.011 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.470 3.362 8.642 1.00 0.11 H new ATOM 162 N TYR A 34 72.892 4.028 6.163 1.00 0.08 N ATOM 163 CA TYR A 34 72.991 4.942 5.026 1.00 0.09 C ATOM 164 C TYR A 34 74.452 5.252 4.691 1.00 0.11 C ATOM 165 O TYR A 34 74.820 5.328 3.518 1.00 0.13 O ATOM 166 CB TYR A 34 72.237 6.242 5.343 1.00 0.10 C ATOM 167 CG TYR A 34 72.348 7.307 4.271 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.270 6.952 2.919 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.544 8.647 4.631 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.389 7.936 1.930 1.00 0.24 C ATOM 171 CE2 TYR A 34 72.658 9.631 3.640 1.00 0.24 C ATOM 172 CZ TYR A 34 72.581 9.274 2.288 1.00 0.27 C ATOM 173 OH TYR A 34 72.705 10.235 1.303 1.00 0.32 O ATOM 0 H TYR A 34 72.301 4.359 6.926 1.00 0.08 H new ATOM 0 HA TYR A 34 72.542 4.461 4.157 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.184 6.008 5.498 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.615 6.647 6.281 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.118 5.920 2.639 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.607 8.922 5.674 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.332 7.661 0.887 1.00 0.24 H new ATOM 0 HE2 TYR A 34 72.805 10.664 3.919 1.00 0.24 H new ATOM 0 HH TYR A 34 72.370 11.093 1.639 1.00 0.32 H new ATOM 183 N SER A 35 75.289 5.396 5.715 1.00 0.13 N ATOM 184 CA SER A 35 76.698 5.702 5.492 1.00 0.16 C ATOM 185 C SER A 35 77.352 4.615 4.644 1.00 0.16 C ATOM 186 O SER A 35 78.068 4.901 3.681 1.00 0.17 O ATOM 187 CB SER A 35 77.426 5.811 6.833 1.00 0.18 C ATOM 188 OG SER A 35 78.743 6.298 6.610 1.00 1.24 O ATOM 0 H SER A 35 75.020 5.307 6.695 1.00 0.13 H new ATOM 0 HA SER A 35 76.766 6.652 4.963 1.00 0.16 H new ATOM 0 HB2 SER A 35 76.885 6.482 7.501 1.00 0.18 H new ATOM 0 HB3 SER A 35 77.463 4.837 7.321 1.00 0.18 H new ATOM 0 HG SER A 35 79.214 6.371 7.466 1.00 1.24 H new ATOM 194 N THR A 36 77.066 3.363 4.980 1.00 0.15 N ATOM 195 CA THR A 36 77.664 2.241 4.265 1.00 0.16 C ATOM 196 C THR A 36 77.219 2.238 2.805 1.00 0.15 C ATOM 197 O THR A 36 78.019 1.988 1.904 1.00 0.17 O ATOM 198 CB THR A 36 77.281 0.919 4.933 1.00 0.16 C ATOM 199 OG1 THR A 36 77.623 0.971 6.310 1.00 0.18 O ATOM 200 CG2 THR A 36 78.032 -0.233 4.262 1.00 0.18 C ATOM 0 H THR A 36 76.431 3.100 5.734 1.00 0.15 H new ATOM 0 HA THR A 36 78.748 2.351 4.299 1.00 0.16 H new ATOM 0 HB THR A 36 76.208 0.757 4.830 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.377 0.126 6.740 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.757 -1.173 4.740 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.769 -0.272 3.205 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.106 -0.075 4.363 1.00 0.18 H new ATOM 208 N PHE A 37 75.944 2.543 2.572 1.00 0.13 N ATOM 209 CA PHE A 37 75.423 2.580 1.210 1.00 0.14 C ATOM 210 C PHE A 37 76.197 3.583 0.358 1.00 0.16 C ATOM 211 O PHE A 37 76.561 3.280 -0.776 1.00 0.17 O ATOM 212 CB PHE A 37 73.935 2.957 1.237 1.00 0.14 C ATOM 213 CG PHE A 37 73.312 3.119 -0.133 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.738 2.023 -0.786 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.326 4.374 -0.755 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.177 2.183 -2.059 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.765 4.533 -2.027 1.00 0.18 C ATOM 218 CZ PHE A 37 72.191 3.438 -2.680 1.00 0.25 C ATOM 0 H PHE A 37 75.262 2.765 3.298 1.00 0.13 H new ATOM 0 HA PHE A 37 75.541 1.591 0.767 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.387 2.190 1.785 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.818 3.889 1.790 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.728 1.054 -0.309 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.770 5.220 -0.252 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.733 1.337 -2.563 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.775 5.502 -2.504 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.759 3.560 -3.662 1.00 0.25 H new ATOM 228 N LEU A 38 76.463 4.762 0.909 1.00 0.17 N ATOM 229 CA LEU A 38 77.139 5.805 0.146 1.00 0.21 C ATOM 230 C LEU A 38 78.520 5.344 -0.301 1.00 0.23 C ATOM 231 O LEU A 38 78.914 5.571 -1.446 1.00 0.25 O ATOM 232 CB LEU A 38 77.261 7.070 0.995 1.00 0.22 C ATOM 233 CG LEU A 38 75.859 7.563 1.357 1.00 0.21 C ATOM 234 CD1 LEU A 38 75.952 8.673 2.406 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.171 8.102 0.100 1.00 0.23 C ATOM 0 H LEU A 38 76.225 5.018 1.867 1.00 0.17 H new ATOM 0 HA LEU A 38 76.547 6.020 -0.743 1.00 0.21 H new ATOM 0 HB2 LEU A 38 77.833 6.863 1.900 1.00 0.22 H new ATOM 0 HB3 LEU A 38 77.801 7.841 0.446 1.00 0.22 H new ATOM 0 HG LEU A 38 75.280 6.735 1.765 1.00 0.21 H new ATOM 0 HD11 LEU A 38 74.950 9.019 2.659 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.440 8.287 3.301 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.533 9.504 2.006 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.171 8.454 0.355 1.00 0.23 H new ATOM 0 HD22 LEU A 38 75.754 8.928 -0.308 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.097 7.308 -0.643 1.00 0.23 H new ATOM 247 N GLN A 39 79.238 4.670 0.591 1.00 0.23 N ATOM 248 CA GLN A 39 80.568 4.176 0.247 1.00 0.26 C ATOM 249 C GLN A 39 80.488 3.180 -0.906 1.00 0.24 C ATOM 250 O GLN A 39 81.265 3.249 -1.859 1.00 0.28 O ATOM 251 CB GLN A 39 81.216 3.504 1.460 1.00 0.27 C ATOM 252 CG GLN A 39 82.674 3.168 1.140 1.00 0.31 C ATOM 253 CD GLN A 39 83.517 4.438 1.159 1.00 0.67 C ATOM 254 OE1 GLN A 39 83.655 5.077 2.202 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.091 4.845 0.060 1.00 1.10 N ATOM 0 H GLN A 39 78.930 4.456 1.540 1.00 0.23 H new ATOM 0 HA GLN A 39 81.177 5.026 -0.060 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.166 4.165 2.325 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.671 2.596 1.720 1.00 0.27 H new ATOM 0 HG2 GLN A 39 83.060 2.454 1.868 1.00 0.31 H new ATOM 0 HG3 GLN A 39 82.740 2.692 0.162 1.00 0.31 H new ATOM 0 HE21 GLN A 39 83.975 4.314 -0.803 1.00 1.10 H new ATOM 0 HE22 GLN A 39 84.656 5.694 0.064 1.00 1.10 H new ATOM 264 N GLU A 40 79.515 2.278 -0.837 1.00 0.21 N ATOM 265 CA GLU A 40 79.370 1.253 -1.864 1.00 0.21 C ATOM 266 C GLU A 40 79.070 1.874 -3.227 1.00 0.21 C ATOM 267 O GLU A 40 79.536 1.386 -4.258 1.00 0.23 O ATOM 268 CB GLU A 40 78.255 0.283 -1.476 1.00 0.18 C ATOM 269 CG GLU A 40 78.266 -0.906 -2.442 1.00 0.97 C ATOM 270 CD GLU A 40 77.131 -1.893 -2.156 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.349 -1.658 -1.246 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.060 -2.883 -2.864 1.00 2.35 O ATOM 0 H GLU A 40 78.822 2.235 -0.090 1.00 0.21 H new ATOM 0 HA GLU A 40 80.313 0.712 -1.939 1.00 0.21 H new ATOM 0 HB2 GLU A 40 78.397 -0.063 -0.452 1.00 0.18 H new ATOM 0 HB3 GLU A 40 77.289 0.787 -1.511 1.00 0.18 H new ATOM 0 HG2 GLU A 40 78.179 -0.541 -3.466 1.00 0.97 H new ATOM 0 HG3 GLU A 40 79.223 -1.423 -2.368 1.00 0.97 H new ATOM 279 N VAL A 41 78.256 2.926 -3.227 1.00 0.20 N ATOM 280 CA VAL A 41 77.954 3.648 -4.459 1.00 0.24 C ATOM 281 C VAL A 41 79.246 4.191 -5.068 1.00 0.28 C ATOM 282 O VAL A 41 79.492 4.034 -6.263 1.00 0.31 O ATOM 283 CB VAL A 41 76.973 4.792 -4.154 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.665 5.594 -5.423 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.663 4.214 -3.609 1.00 0.22 C ATOM 0 H VAL A 41 77.797 3.295 -2.394 1.00 0.20 H new ATOM 0 HA VAL A 41 77.491 2.972 -5.178 1.00 0.24 H new ATOM 0 HB VAL A 41 77.433 5.450 -3.416 1.00 0.25 H new ATOM 0 HG11 VAL A 41 75.969 6.398 -5.185 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.588 6.018 -5.819 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.218 4.937 -6.169 1.00 0.30 H new ATOM 0 HG21 VAL A 41 74.969 5.026 -3.393 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.223 3.548 -4.351 1.00 0.22 H new ATOM 0 HG23 VAL A 41 75.864 3.656 -2.694 1.00 0.22 H new ATOM 295 N ASN A 42 80.083 4.801 -4.237 1.00 0.30 N ATOM 296 CA ASN A 42 81.369 5.314 -4.701 1.00 0.35 C ATOM 297 C ASN A 42 82.226 4.204 -5.316 1.00 0.36 C ATOM 298 O ASN A 42 82.987 4.447 -6.252 1.00 0.41 O ATOM 299 CB ASN A 42 82.115 5.965 -3.535 1.00 0.36 C ATOM 300 CG ASN A 42 81.355 7.201 -3.063 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.051 8.086 -3.863 1.00 0.41 O ATOM 302 ND2 ASN A 42 81.018 7.314 -1.807 1.00 0.33 N ATOM 0 H ASN A 42 79.898 4.952 -3.245 1.00 0.30 H new ATOM 0 HA ASN A 42 81.179 6.057 -5.476 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.218 5.255 -2.715 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.123 6.242 -3.845 1.00 0.36 H new ATOM 0 HD21 ASN A 42 80.503 8.135 -1.489 1.00 0.33 H new ATOM 0 HD22 ASN A 42 81.269 6.581 -1.144 1.00 0.33 H new ATOM 309 N ASN A 43 82.101 2.990 -4.787 1.00 0.33 N ATOM 310 CA ASN A 43 82.849 1.845 -5.311 1.00 0.35 C ATOM 311 C ASN A 43 82.180 1.187 -6.528 1.00 0.33 C ATOM 312 O ASN A 43 82.634 0.136 -6.981 1.00 0.34 O ATOM 313 CB ASN A 43 83.036 0.799 -4.210 1.00 0.33 C ATOM 314 CG ASN A 43 83.878 1.368 -3.071 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.620 2.333 -3.262 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.808 0.823 -1.887 1.00 0.35 N ATOM 0 H ASN A 43 81.492 2.771 -3.999 1.00 0.33 H new ATOM 0 HA ASN A 43 83.812 2.231 -5.645 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.064 0.484 -3.830 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.520 -0.087 -4.620 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.367 1.196 -1.120 1.00 0.35 H new ATOM 0 HD22 ASN A 43 83.194 0.024 -1.729 1.00 0.35 H new ATOM 323 N ASP A 44 81.106 1.778 -7.052 1.00 0.31 N ATOM 324 CA ASP A 44 80.419 1.246 -8.228 1.00 0.30 C ATOM 325 C ASP A 44 80.109 -0.244 -8.081 1.00 0.26 C ATOM 326 O ASP A 44 80.161 -0.997 -9.055 1.00 0.27 O ATOM 327 CB ASP A 44 81.281 1.481 -9.471 1.00 0.36 C ATOM 328 CG ASP A 44 80.439 1.328 -10.733 1.00 0.37 C ATOM 329 OD1 ASP A 44 80.360 0.221 -11.241 1.00 0.68 O ATOM 330 OD2 ASP A 44 79.883 2.320 -11.173 1.00 0.74 O ATOM 0 H ASP A 44 80.691 2.631 -6.677 1.00 0.31 H new ATOM 0 HA ASP A 44 79.468 1.769 -8.329 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.718 2.479 -9.436 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.108 0.771 -9.489 1.00 0.36 H new ATOM 335 N GLN A 45 79.779 -0.669 -6.864 1.00 0.23 N ATOM 336 CA GLN A 45 79.369 -2.057 -6.640 1.00 0.22 C ATOM 337 C GLN A 45 77.845 -2.235 -6.703 1.00 0.17 C ATOM 338 O GLN A 45 77.359 -3.345 -6.931 1.00 0.17 O ATOM 339 CB GLN A 45 79.898 -2.548 -5.289 1.00 0.26 C ATOM 340 CG GLN A 45 81.429 -2.507 -5.281 1.00 0.32 C ATOM 341 CD GLN A 45 81.998 -3.418 -6.367 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.683 -4.608 -6.408 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.804 -2.923 -7.264 1.00 0.66 N ATOM 0 H GLN A 45 79.786 -0.085 -6.028 1.00 0.23 H new ATOM 0 HA GLN A 45 79.798 -2.655 -7.444 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.505 -1.924 -4.486 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.552 -3.564 -5.101 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.771 -1.485 -5.441 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.801 -2.819 -4.305 1.00 0.32 H new ATOM 0 HE21 GLN A 45 83.063 -1.937 -7.228 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.175 -3.521 -8.002 1.00 0.66 H new ATOM 352 N VAL A 46 77.087 -1.155 -6.506 1.00 0.16 N ATOM 353 CA VAL A 46 75.629 -1.235 -6.540 1.00 0.14 C ATOM 354 C VAL A 46 75.139 -1.244 -7.986 1.00 0.14 C ATOM 355 O VAL A 46 75.656 -0.510 -8.829 1.00 0.16 O ATOM 356 CB VAL A 46 75.011 -0.046 -5.792 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.488 -0.200 -5.742 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.553 0.009 -4.361 1.00 0.18 C ATOM 0 H VAL A 46 77.457 -0.222 -6.323 1.00 0.16 H new ATOM 0 HA VAL A 46 75.321 -2.159 -6.050 1.00 0.14 H new ATOM 0 HB VAL A 46 75.271 0.873 -6.317 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.054 0.647 -5.210 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.092 -0.232 -6.757 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.233 -1.124 -5.223 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.110 0.855 -3.836 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.299 -0.914 -3.840 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.637 0.125 -4.387 1.00 0.18 H new ATOM 368 N ARG A 47 74.142 -2.077 -8.268 1.00 0.13 N ATOM 369 CA ARG A 47 73.592 -2.167 -9.617 1.00 0.15 C ATOM 370 C ARG A 47 72.262 -1.424 -9.707 1.00 0.15 C ATOM 371 O ARG A 47 72.048 -0.612 -10.609 1.00 0.17 O ATOM 372 CB ARG A 47 73.382 -3.640 -9.985 1.00 0.15 C ATOM 373 CG ARG A 47 72.913 -3.755 -11.437 1.00 0.17 C ATOM 374 CD ARG A 47 72.597 -5.218 -11.755 1.00 0.18 C ATOM 375 NE ARG A 47 73.801 -6.040 -11.605 1.00 0.21 N ATOM 376 CZ ARG A 47 73.871 -7.326 -11.983 1.00 1.11 C ATOM 377 NH1 ARG A 47 72.852 -7.955 -12.519 1.00 2.22 N ATOM 378 NH2 ARG A 47 74.991 -7.973 -11.811 1.00 1.07 N ATOM 0 H ARG A 47 73.701 -2.695 -7.587 1.00 0.13 H new ATOM 0 HA ARG A 47 74.295 -1.708 -10.312 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.311 -4.193 -9.849 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.644 -4.088 -9.319 1.00 0.15 H new ATOM 0 HG2 ARG A 47 72.029 -3.138 -11.595 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.685 -3.384 -12.111 1.00 0.17 H new ATOM 0 HD2 ARG A 47 71.814 -5.582 -11.089 1.00 0.18 H new ATOM 0 HD3 ARG A 47 72.215 -5.302 -12.772 1.00 0.18 H new ATOM 0 HE ARG A 47 74.630 -5.612 -11.192 1.00 0.21 H new ATOM 0 HH11 ARG A 47 71.968 -7.466 -12.661 1.00 2.22 H new ATOM 0 HH12 ARG A 47 72.944 -8.933 -12.794 1.00 2.22 H new ATOM 0 HH21 ARG A 47 75.794 -7.501 -11.396 1.00 1.07 H new ATOM 0 HH22 ARG A 47 75.063 -8.951 -12.092 1.00 1.07 H new ATOM 392 N GLU A 48 71.379 -1.698 -8.750 1.00 0.14 N ATOM 393 CA GLU A 48 70.036 -1.121 -8.765 1.00 0.14 C ATOM 394 C GLU A 48 69.656 -0.568 -7.394 1.00 0.13 C ATOM 395 O GLU A 48 69.921 -1.197 -6.371 1.00 0.18 O ATOM 396 CB GLU A 48 69.028 -2.198 -9.173 1.00 0.16 C ATOM 397 CG GLU A 48 67.636 -1.575 -9.334 1.00 0.17 C ATOM 398 CD GLU A 48 66.571 -2.628 -9.662 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.892 -3.806 -9.732 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.431 -2.233 -9.840 1.00 0.59 O ATOM 0 H GLU A 48 71.567 -2.313 -7.958 1.00 0.14 H new ATOM 0 HA GLU A 48 70.024 -0.300 -9.481 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.338 -2.663 -10.109 1.00 0.16 H new ATOM 0 HB3 GLU A 48 68.999 -2.985 -8.420 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.362 -1.056 -8.415 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.663 -0.827 -10.126 1.00 0.17 H new ATOM 407 N ALA A 49 69.004 0.592 -7.387 1.00 0.12 N ATOM 408 CA ALA A 49 68.504 1.178 -6.146 1.00 0.13 C ATOM 409 C ALA A 49 67.060 1.652 -6.312 1.00 0.11 C ATOM 410 O ALA A 49 66.768 2.543 -7.112 1.00 0.12 O ATOM 411 CB ALA A 49 69.387 2.356 -5.732 1.00 0.18 C ATOM 0 H ALA A 49 68.810 1.143 -8.223 1.00 0.12 H new ATOM 0 HA ALA A 49 68.532 0.412 -5.371 1.00 0.13 H new ATOM 0 HB1 ALA A 49 69.007 2.787 -4.806 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.409 2.009 -5.578 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.375 3.113 -6.516 1.00 0.18 H new ATOM 417 N ARG A 50 66.154 1.024 -5.569 1.00 0.12 N ATOM 418 CA ARG A 50 64.756 1.437 -5.556 1.00 0.13 C ATOM 419 C ARG A 50 64.491 2.367 -4.375 1.00 0.16 C ATOM 420 O ARG A 50 64.868 2.057 -3.247 1.00 0.21 O ATOM 421 CB ARG A 50 63.859 0.205 -5.426 1.00 0.16 C ATOM 422 CG ARG A 50 63.986 -0.663 -6.680 1.00 0.16 C ATOM 423 CD ARG A 50 63.076 -1.886 -6.546 1.00 0.22 C ATOM 424 NE ARG A 50 61.668 -1.482 -6.608 1.00 1.33 N ATOM 425 CZ ARG A 50 60.993 -1.325 -7.758 1.00 2.05 C ATOM 426 NH1 ARG A 50 61.551 -1.520 -8.929 1.00 2.44 N ATOM 427 NH2 ARG A 50 59.740 -0.965 -7.709 1.00 2.82 N ATOM 0 H ARG A 50 66.364 0.227 -4.968 1.00 0.12 H new ATOM 0 HA ARG A 50 64.538 1.962 -6.486 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.141 -0.370 -4.544 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.822 0.512 -5.288 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.712 -0.087 -7.564 1.00 0.16 H new ATOM 0 HG3 ARG A 50 65.021 -0.979 -6.814 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.293 -2.598 -7.343 1.00 0.22 H new ATOM 0 HD3 ARG A 50 63.274 -2.394 -5.602 1.00 0.22 H new ATOM 0 HE ARG A 50 61.175 -1.311 -5.731 1.00 1.33 H new ATOM 0 HH11 ARG A 50 62.530 -1.801 -8.987 1.00 2.44 H new ATOM 0 HH12 ARG A 50 61.006 -1.391 -9.781 1.00 2.44 H new ATOM 0 HH21 ARG A 50 59.289 -0.808 -6.808 1.00 2.82 H new ATOM 0 HH22 ARG A 50 59.211 -0.841 -8.572 1.00 2.82 H new ATOM 441 N ILE A 51 63.786 3.469 -4.622 1.00 0.16 N ATOM 442 CA ILE A 51 63.462 4.422 -3.562 1.00 0.18 C ATOM 443 C ILE A 51 61.966 4.401 -3.255 1.00 0.13 C ATOM 444 O ILE A 51 61.137 4.618 -4.140 1.00 0.19 O ATOM 445 CB ILE A 51 63.884 5.834 -3.996 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.382 5.849 -4.320 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.610 6.840 -2.872 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.762 7.200 -4.930 1.00 0.56 C ATOM 0 H ILE A 51 63.429 3.724 -5.543 1.00 0.16 H new ATOM 0 HA ILE A 51 64.003 4.138 -2.659 1.00 0.18 H new ATOM 0 HB ILE A 51 63.309 6.112 -4.879 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.962 5.672 -3.414 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.622 5.044 -5.015 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.914 7.836 -3.193 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.545 6.843 -2.638 1.00 0.34 H new ATOM 0 HG23 ILE A 51 64.176 6.557 -1.984 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.827 7.209 -5.160 1.00 0.56 H new ATOM 0 HD12 ILE A 51 65.192 7.359 -5.845 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.537 7.996 -4.220 1.00 0.56 H new ATOM 460 N ASN A 52 61.636 4.192 -1.984 1.00 0.17 N ATOM 461 CA ASN A 52 60.251 4.226 -1.534 1.00 0.18 C ATOM 462 C ASN A 52 60.175 4.912 -0.174 1.00 0.16 C ATOM 463 O ASN A 52 60.451 4.300 0.860 1.00 0.16 O ATOM 464 CB ASN A 52 59.698 2.803 -1.427 1.00 0.25 C ATOM 465 CG ASN A 52 58.182 2.838 -1.271 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.474 3.267 -2.181 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.638 2.408 -0.165 1.00 0.76 N ATOM 0 H ASN A 52 62.313 3.997 -1.246 1.00 0.17 H new ATOM 0 HA ASN A 52 59.654 4.783 -2.256 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.966 2.233 -2.316 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.147 2.294 -0.574 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.624 2.427 -0.054 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.227 2.053 0.588 1.00 0.76 H new ATOM 474 N GLY A 53 59.840 6.197 -0.181 1.00 0.17 N ATOM 475 CA GLY A 53 59.773 6.960 1.060 1.00 0.19 C ATOM 476 C GLY A 53 61.139 7.007 1.737 1.00 0.19 C ATOM 477 O GLY A 53 62.149 7.313 1.104 1.00 0.21 O ATOM 0 H GLY A 53 59.613 6.728 -1.022 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.429 7.973 0.852 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.044 6.508 1.732 1.00 0.19 H new ATOM 481 N ARG A 54 61.159 6.698 3.030 1.00 0.19 N ATOM 482 CA ARG A 54 62.404 6.700 3.797 1.00 0.20 C ATOM 483 C ARG A 54 63.289 5.491 3.476 1.00 0.20 C ATOM 484 O ARG A 54 64.496 5.534 3.715 1.00 0.21 O ATOM 485 CB ARG A 54 62.095 6.719 5.296 1.00 0.22 C ATOM 486 CG ARG A 54 63.372 6.975 6.099 1.00 0.24 C ATOM 487 CD ARG A 54 63.045 6.948 7.593 1.00 0.27 C ATOM 488 NE ARG A 54 64.228 7.302 8.381 1.00 0.25 N ATOM 489 CZ ARG A 54 64.194 7.551 9.699 1.00 0.38 C ATOM 490 NH1 ARG A 54 63.082 7.494 10.392 1.00 0.62 N ATOM 491 NH2 ARG A 54 65.304 7.860 10.311 1.00 0.41 N ATOM 0 H ARG A 54 60.331 6.444 3.569 1.00 0.19 H new ATOM 0 HA ARG A 54 62.953 7.598 3.514 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.360 7.494 5.513 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.654 5.768 5.595 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.120 6.217 5.865 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.799 7.940 5.826 1.00 0.24 H new ATOM 0 HD2 ARG A 54 62.235 7.646 7.807 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.694 5.956 7.877 1.00 0.27 H new ATOM 0 HE ARG A 54 65.126 7.362 7.902 1.00 0.25 H new ATOM 0 HH11 ARG A 54 62.205 7.254 9.930 1.00 0.62 H new ATOM 0 HH12 ARG A 54 63.094 7.690 11.393 1.00 0.62 H new ATOM 0 HH21 ARG A 54 66.178 7.909 9.788 1.00 0.41 H new ATOM 0 HH22 ARG A 54 65.298 8.053 11.313 1.00 0.41 H new ATOM 505 N GLU A 55 62.708 4.412 2.949 1.00 0.21 N ATOM 506 CA GLU A 55 63.448 3.166 2.783 1.00 0.23 C ATOM 507 C GLU A 55 63.923 2.989 1.345 1.00 0.21 C ATOM 508 O GLU A 55 63.215 3.329 0.400 1.00 0.23 O ATOM 509 CB GLU A 55 62.560 1.982 3.171 1.00 0.25 C ATOM 510 CG GLU A 55 62.162 2.098 4.648 1.00 0.93 C ATOM 511 CD GLU A 55 61.343 0.889 5.113 1.00 1.83 C ATOM 512 OE1 GLU A 55 60.930 0.091 4.285 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.137 0.780 6.311 1.00 2.44 O ATOM 0 H GLU A 55 61.739 4.378 2.634 1.00 0.21 H new ATOM 0 HA GLU A 55 64.323 3.206 3.432 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.668 1.963 2.544 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.090 1.045 3.000 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.059 2.186 5.260 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.583 3.009 4.798 1.00 0.93 H new ATOM 520 N ILE A 56 65.136 2.470 1.194 1.00 0.18 N ATOM 521 CA ILE A 56 65.671 2.135 -0.122 1.00 0.17 C ATOM 522 C ILE A 56 65.998 0.646 -0.162 1.00 0.15 C ATOM 523 O ILE A 56 66.663 0.131 0.735 1.00 0.13 O ATOM 524 CB ILE A 56 66.945 2.945 -0.401 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.644 4.442 -0.282 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.455 2.649 -1.816 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.945 5.242 -0.386 1.00 0.22 C ATOM 0 H ILE A 56 65.770 2.271 1.968 1.00 0.18 H new ATOM 0 HA ILE A 56 64.928 2.375 -0.882 1.00 0.17 H new ATOM 0 HB ILE A 56 67.706 2.663 0.327 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.955 4.747 -1.069 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.154 4.649 0.669 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.359 3.228 -2.005 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.679 1.586 -1.907 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.690 2.922 -2.543 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.725 6.306 -0.301 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.620 4.945 0.417 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.417 5.045 -1.348 1.00 0.22 H new ATOM 539 N ASN A 57 65.534 -0.041 -1.200 1.00 0.16 N ATOM 540 CA ASN A 57 65.866 -1.453 -1.375 1.00 0.16 C ATOM 541 C ASN A 57 66.930 -1.570 -2.458 1.00 0.15 C ATOM 542 O ASN A 57 66.774 -1.016 -3.543 1.00 0.17 O ATOM 543 CB ASN A 57 64.622 -2.247 -1.778 1.00 0.19 C ATOM 544 CG ASN A 57 63.553 -2.126 -0.698 1.00 0.24 C ATOM 545 OD1 ASN A 57 62.386 -1.879 -1.003 1.00 1.23 O ATOM 546 ND2 ASN A 57 63.881 -2.286 0.555 1.00 0.96 N ATOM 0 H ASN A 57 64.934 0.350 -1.926 1.00 0.16 H new ATOM 0 HA ASN A 57 66.241 -1.860 -0.436 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.235 -1.876 -2.727 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.882 -3.295 -1.928 1.00 0.19 H new ATOM 0 HD21 ASN A 57 63.170 -2.206 1.282 1.00 0.96 H new ATOM 0 HD22 ASN A 57 64.848 -2.491 0.807 1.00 0.96 H new ATOM 553 N VAL A 58 68.010 -2.288 -2.172 1.00 0.14 N ATOM 554 CA VAL A 58 69.183 -2.260 -3.048 1.00 0.13 C ATOM 555 C VAL A 58 69.604 -3.670 -3.453 1.00 0.11 C ATOM 556 O VAL A 58 69.592 -4.595 -2.639 1.00 0.10 O ATOM 557 CB VAL A 58 70.352 -1.570 -2.332 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.535 -1.419 -3.296 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.936 -0.180 -1.832 1.00 0.16 C ATOM 0 H VAL A 58 68.101 -2.890 -1.353 1.00 0.14 H new ATOM 0 HA VAL A 58 68.917 -1.705 -3.948 1.00 0.13 H new ATOM 0 HB VAL A 58 70.642 -2.184 -1.480 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.362 -0.929 -2.783 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.853 -2.404 -3.639 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.232 -0.817 -4.153 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.779 0.292 -1.327 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.629 0.434 -2.678 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.104 -0.278 -1.135 1.00 0.16 H new ATOM 569 N THR A 59 69.994 -3.811 -4.718 1.00 0.12 N ATOM 570 CA THR A 59 70.548 -5.064 -5.218 1.00 0.12 C ATOM 571 C THR A 59 71.970 -4.837 -5.726 1.00 0.14 C ATOM 572 O THR A 59 72.221 -3.929 -6.521 1.00 0.15 O ATOM 573 CB THR A 59 69.672 -5.600 -6.356 1.00 0.15 C ATOM 574 OG1 THR A 59 68.338 -5.742 -5.892 1.00 0.15 O ATOM 575 CG2 THR A 59 70.196 -6.959 -6.829 1.00 0.17 C ATOM 0 H THR A 59 69.936 -3.070 -5.416 1.00 0.12 H new ATOM 0 HA THR A 59 70.570 -5.792 -4.408 1.00 0.12 H new ATOM 0 HB THR A 59 69.701 -4.900 -7.191 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.774 -6.083 -6.617 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.566 -7.330 -7.637 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.220 -6.850 -7.187 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.176 -7.666 -5.999 1.00 0.17 H new ATOM 583 N LYS A 60 72.901 -5.655 -5.249 1.00 0.15 N ATOM 584 CA LYS A 60 74.291 -5.562 -5.686 1.00 0.20 C ATOM 585 C LYS A 60 74.512 -6.364 -6.962 1.00 0.24 C ATOM 586 O LYS A 60 73.759 -7.292 -7.259 1.00 0.24 O ATOM 587 CB LYS A 60 75.216 -6.107 -4.597 1.00 0.21 C ATOM 588 CG LYS A 60 75.118 -5.231 -3.347 1.00 0.87 C ATOM 589 CD LYS A 60 76.136 -5.717 -2.314 1.00 0.89 C ATOM 590 CE LYS A 60 75.968 -4.932 -1.012 1.00 1.70 C ATOM 591 NZ LYS A 60 77.216 -5.035 -0.205 1.00 1.91 N ATOM 0 H LYS A 60 72.721 -6.388 -4.562 1.00 0.15 H new ATOM 0 HA LYS A 60 74.515 -4.513 -5.879 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.942 -7.134 -4.355 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.244 -6.128 -4.958 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.310 -4.189 -3.602 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.111 -5.278 -2.933 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.998 -6.782 -2.128 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.148 -5.589 -2.699 1.00 0.89 H new ATOM 0 HE2 LYS A 60 75.749 -3.887 -1.231 1.00 1.70 H new ATOM 0 HE3 LYS A 60 75.123 -5.323 -0.446 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 77.102 -4.501 0.680 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.406 -6.034 0.015 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 78.013 -4.642 -0.746 1.00 1.91 H new ATOM 605 N LYS A 61 75.569 -6.032 -7.694 1.00 0.31 N ATOM 606 CA LYS A 61 75.898 -6.773 -8.911 1.00 0.36 C ATOM 607 C LYS A 61 76.033 -8.282 -8.651 1.00 0.33 C ATOM 608 O LYS A 61 75.832 -9.088 -9.560 1.00 0.35 O ATOM 609 CB LYS A 61 77.181 -6.205 -9.535 1.00 0.46 C ATOM 610 CG LYS A 61 78.403 -6.504 -8.657 1.00 1.13 C ATOM 611 CD LYS A 61 79.635 -5.816 -9.247 1.00 1.08 C ATOM 612 CE LYS A 61 80.897 -6.364 -8.579 1.00 2.17 C ATOM 613 NZ LYS A 61 82.049 -5.470 -8.885 1.00 2.43 N ATOM 0 H LYS A 61 76.206 -5.267 -7.473 1.00 0.31 H new ATOM 0 HA LYS A 61 75.074 -6.649 -9.613 1.00 0.36 H new ATOM 0 HB2 LYS A 61 77.328 -6.635 -10.526 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.079 -5.128 -9.666 1.00 0.46 H new ATOM 0 HG2 LYS A 61 78.229 -6.152 -7.640 1.00 1.13 H new ATOM 0 HG3 LYS A 61 78.567 -7.580 -8.598 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.678 -5.985 -10.323 1.00 1.08 H new ATOM 0 HD3 LYS A 61 79.570 -4.739 -9.096 1.00 1.08 H new ATOM 0 HE2 LYS A 61 80.751 -6.431 -7.501 1.00 2.17 H new ATOM 0 HE3 LYS A 61 81.101 -7.373 -8.936 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 82.712 -5.962 -9.518 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 81.704 -4.606 -9.349 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 82.536 -5.217 -8.002 1.00 2.43 H new ATOM 627 N ASP A 62 76.370 -8.664 -7.420 1.00 0.29 N ATOM 628 CA ASP A 62 76.585 -10.074 -7.092 1.00 0.30 C ATOM 629 C ASP A 62 75.302 -10.788 -6.643 1.00 0.28 C ATOM 630 O ASP A 62 75.371 -11.854 -6.032 1.00 0.30 O ATOM 631 CB ASP A 62 77.638 -10.182 -5.986 1.00 0.32 C ATOM 632 CG ASP A 62 78.089 -11.629 -5.827 1.00 0.40 C ATOM 633 OD1 ASP A 62 78.929 -12.056 -6.603 1.00 0.81 O ATOM 634 OD2 ASP A 62 77.588 -12.290 -4.931 1.00 1.11 O ATOM 0 H ASP A 62 76.500 -8.022 -6.638 1.00 0.29 H new ATOM 0 HA ASP A 62 76.924 -10.567 -8.003 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.494 -9.551 -6.226 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.226 -9.816 -5.045 1.00 0.32 H new ATOM 639 N SER A 63 74.133 -10.213 -6.939 1.00 0.26 N ATOM 640 CA SER A 63 72.842 -10.828 -6.600 1.00 0.28 C ATOM 641 C SER A 63 72.522 -10.784 -5.099 1.00 0.24 C ATOM 642 O SER A 63 71.432 -11.195 -4.699 1.00 0.26 O ATOM 643 CB SER A 63 72.781 -12.281 -7.085 1.00 0.36 C ATOM 644 OG SER A 63 71.424 -12.704 -7.120 1.00 1.09 O ATOM 0 H SER A 63 74.052 -9.315 -7.416 1.00 0.26 H new ATOM 0 HA SER A 63 72.089 -10.230 -7.114 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.227 -12.365 -8.076 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.358 -12.924 -6.420 1.00 0.36 H new ATOM 0 HG SER A 63 70.923 -12.255 -6.408 1.00 1.09 H new ATOM 650 N ASN A 64 73.445 -10.297 -4.266 1.00 0.20 N ATOM 651 CA ASN A 64 73.175 -10.159 -2.838 1.00 0.18 C ATOM 652 C ASN A 64 72.222 -8.993 -2.603 1.00 0.15 C ATOM 653 O ASN A 64 72.379 -7.930 -3.202 1.00 0.14 O ATOM 654 CB ASN A 64 74.481 -9.915 -2.082 1.00 0.19 C ATOM 655 CG ASN A 64 75.426 -11.095 -2.277 1.00 0.24 C ATOM 656 OD1 ASN A 64 74.979 -12.237 -2.390 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.714 -10.888 -2.326 1.00 0.87 N ATOM 0 H ASN A 64 74.376 -9.995 -4.554 1.00 0.20 H new ATOM 0 HA ASN A 64 72.717 -11.078 -2.473 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.952 -8.999 -2.439 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.276 -9.775 -1.021 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.352 -11.673 -2.458 1.00 0.87 H new ATOM 0 HD22 ASN A 64 77.082 -9.941 -2.232 1.00 0.87 H new ATOM 664 N ARG A 65 71.228 -9.189 -1.739 1.00 0.15 N ATOM 665 CA ARG A 65 70.228 -8.152 -1.493 1.00 0.14 C ATOM 666 C ARG A 65 70.337 -7.591 -0.077 1.00 0.12 C ATOM 667 O ARG A 65 70.652 -8.305 0.878 1.00 0.14 O ATOM 668 CB ARG A 65 68.827 -8.734 -1.692 1.00 0.18 C ATOM 669 CG ARG A 65 68.649 -9.148 -3.156 1.00 0.21 C ATOM 670 CD ARG A 65 67.209 -9.610 -3.389 1.00 0.51 C ATOM 671 NE ARG A 65 66.870 -10.709 -2.480 1.00 1.47 N ATOM 672 CZ ARG A 65 65.696 -11.358 -2.510 1.00 2.00 C ATOM 673 NH1 ARG A 65 64.751 -11.056 -3.367 1.00 2.52 N ATOM 674 NH2 ARG A 65 65.486 -12.321 -1.654 1.00 2.51 N ATOM 0 H ARG A 65 71.094 -10.046 -1.203 1.00 0.15 H new ATOM 0 HA ARG A 65 70.408 -7.341 -2.199 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.683 -9.595 -1.039 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.073 -7.997 -1.417 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.883 -8.310 -3.812 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.343 -9.951 -3.404 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.524 -8.777 -3.233 1.00 0.51 H new ATOM 0 HD3 ARG A 65 67.087 -9.934 -4.423 1.00 0.51 H new ATOM 0 HE ARG A 65 67.563 -10.995 -1.788 1.00 1.47 H new ATOM 0 HH11 ARG A 65 64.895 -10.305 -4.042 1.00 2.52 H new ATOM 0 HH12 ARG A 65 63.871 -11.572 -3.359 1.00 2.52 H new ATOM 0 HH21 ARG A 65 66.208 -12.569 -0.978 1.00 2.51 H new ATOM 0 HH22 ARG A 65 64.600 -12.826 -1.662 1.00 2.51 H new ATOM 688 N TYR A 66 70.048 -6.300 0.053 1.00 0.10 N ATOM 689 CA TYR A 66 70.039 -5.664 1.363 1.00 0.10 C ATOM 690 C TYR A 66 69.073 -4.483 1.390 1.00 0.09 C ATOM 691 O TYR A 66 68.645 -3.989 0.348 1.00 0.10 O ATOM 692 CB TYR A 66 71.453 -5.213 1.747 1.00 0.10 C ATOM 693 CG TYR A 66 71.982 -4.029 0.968 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.696 -2.727 1.395 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.782 -4.235 -0.161 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.211 -1.631 0.695 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.293 -3.138 -0.865 1.00 0.15 C ATOM 698 CZ TYR A 66 73.011 -1.837 -0.435 1.00 0.15 C ATOM 699 OH TYR A 66 73.521 -0.757 -1.125 1.00 0.19 O ATOM 0 H TYR A 66 69.819 -5.680 -0.724 1.00 0.10 H new ATOM 0 HA TYR A 66 69.697 -6.396 2.095 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.463 -4.964 2.808 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.135 -6.052 1.610 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.077 -2.569 2.266 1.00 0.09 H new ATOM 0 HD2 TYR A 66 73.005 -5.239 -0.489 1.00 0.12 H new ATOM 0 HE1 TYR A 66 71.992 -0.627 1.026 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.905 -3.296 -1.741 1.00 0.15 H new ATOM 0 HH TYR A 66 72.808 -0.104 -1.284 1.00 0.19 H new ATOM 709 N THR A 67 68.733 -4.038 2.595 1.00 0.09 N ATOM 710 CA THR A 67 67.830 -2.906 2.771 1.00 0.10 C ATOM 711 C THR A 67 68.494 -1.839 3.632 1.00 0.09 C ATOM 712 O THR A 67 69.117 -2.145 4.651 1.00 0.10 O ATOM 713 CB THR A 67 66.533 -3.371 3.438 1.00 0.12 C ATOM 714 OG1 THR A 67 65.973 -4.439 2.689 1.00 0.14 O ATOM 715 CG2 THR A 67 65.539 -2.208 3.492 1.00 0.14 C ATOM 0 H THR A 67 69.070 -4.446 3.467 1.00 0.09 H new ATOM 0 HA THR A 67 67.599 -2.484 1.793 1.00 0.10 H new ATOM 0 HB THR A 67 66.748 -3.711 4.451 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.143 -4.739 3.116 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.616 -2.540 3.967 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.969 -1.388 4.068 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.323 -1.866 2.480 1.00 0.14 H new ATOM 723 N THR A 68 68.366 -0.582 3.223 1.00 0.09 N ATOM 724 CA THR A 68 68.974 0.521 3.966 1.00 0.09 C ATOM 725 C THR A 68 67.949 1.608 4.278 1.00 0.11 C ATOM 726 O THR A 68 67.037 1.857 3.493 1.00 0.14 O ATOM 727 CB THR A 68 70.135 1.111 3.156 1.00 0.10 C ATOM 728 OG1 THR A 68 70.752 2.149 3.905 1.00 0.11 O ATOM 729 CG2 THR A 68 69.626 1.667 1.824 1.00 0.12 C ATOM 0 H THR A 68 67.852 -0.300 2.388 1.00 0.09 H new ATOM 0 HA THR A 68 69.350 0.131 4.912 1.00 0.09 H new ATOM 0 HB THR A 68 70.862 0.325 2.951 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.051 1.796 4.769 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.461 2.082 1.260 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.162 0.866 1.249 1.00 0.12 H new ATOM 0 HG23 THR A 68 68.891 2.450 2.013 1.00 0.12 H new ATOM 737 N TYR A 69 68.108 2.251 5.430 1.00 0.09 N ATOM 738 CA TYR A 69 67.222 3.346 5.818 1.00 0.10 C ATOM 739 C TYR A 69 67.929 4.684 5.632 1.00 0.10 C ATOM 740 O TYR A 69 69.129 4.794 5.885 1.00 0.09 O ATOM 741 CB TYR A 69 66.809 3.187 7.283 1.00 0.12 C ATOM 742 CG TYR A 69 66.105 1.882 7.573 1.00 0.16 C ATOM 743 CD1 TYR A 69 66.846 0.756 7.952 1.00 0.26 C ATOM 744 CD2 TYR A 69 64.712 1.799 7.466 1.00 0.16 C ATOM 745 CE1 TYR A 69 66.193 -0.452 8.225 1.00 0.30 C ATOM 746 CE2 TYR A 69 64.059 0.591 7.738 1.00 0.20 C ATOM 747 CZ TYR A 69 64.799 -0.535 8.118 1.00 0.24 C ATOM 748 OH TYR A 69 64.155 -1.726 8.386 1.00 0.29 O ATOM 0 H TYR A 69 68.838 2.035 6.109 1.00 0.09 H new ATOM 0 HA TYR A 69 66.334 3.319 5.186 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.696 3.260 7.912 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.154 4.013 7.559 1.00 0.12 H new ATOM 0 HD1 TYR A 69 67.921 0.819 8.034 1.00 0.26 H new ATOM 0 HD2 TYR A 69 64.141 2.667 7.173 1.00 0.16 H new ATOM 0 HE1 TYR A 69 66.764 -1.320 8.518 1.00 0.30 H new ATOM 0 HE2 TYR A 69 62.984 0.528 7.655 1.00 0.20 H new ATOM 0 HH TYR A 69 63.189 -1.610 8.265 1.00 0.29 H new ATOM 758 N ILE A 70 67.189 5.701 5.190 1.00 0.12 N ATOM 759 CA ILE A 70 67.785 7.021 4.982 1.00 0.13 C ATOM 760 C ILE A 70 67.546 7.904 6.214 1.00 0.13 C ATOM 761 O ILE A 70 66.392 8.260 6.465 1.00 0.16 O ATOM 762 CB ILE A 70 67.157 7.731 3.773 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.097 6.814 2.544 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.011 8.951 3.426 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.238 7.479 1.467 1.00 0.34 C ATOM 0 H ILE A 70 66.194 5.640 4.972 1.00 0.12 H new ATOM 0 HA ILE A 70 68.851 6.872 4.809 1.00 0.13 H new ATOM 0 HB ILE A 70 66.139 8.018 4.037 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.101 6.629 2.163 1.00 0.18 H new ATOM 0 HG13 ILE A 70 66.676 5.846 2.817 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.578 9.466 2.569 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.041 9.628 4.279 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.023 8.629 3.182 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.190 6.834 0.590 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.232 7.642 1.853 1.00 0.34 H new ATOM 0 HD13 ILE A 70 66.679 8.436 1.189 1.00 0.34 H new ATOM 777 N PRO A 71 68.556 8.278 6.978 1.00 0.13 N ATOM 778 CA PRO A 71 68.336 9.150 8.176 1.00 0.14 C ATOM 779 C PRO A 71 67.618 10.452 7.815 1.00 0.14 C ATOM 780 O PRO A 71 66.728 10.900 8.536 1.00 0.14 O ATOM 781 CB PRO A 71 69.740 9.417 8.740 1.00 0.16 C ATOM 782 CG PRO A 71 70.704 8.964 7.696 1.00 0.18 C ATOM 783 CD PRO A 71 69.981 7.917 6.852 1.00 0.16 C ATOM 0 HA PRO A 71 67.689 8.666 8.907 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.875 10.476 8.961 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.894 8.875 9.673 1.00 0.16 H new ATOM 0 HG2 PRO A 71 71.027 9.802 7.079 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.599 8.541 8.153 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.310 7.946 5.813 1.00 0.16 H new ATOM 0 HD3 PRO A 71 70.171 6.908 7.219 1.00 0.16 H new ATOM 791 N VAL A 72 68.014 11.054 6.697 1.00 0.16 N ATOM 792 CA VAL A 72 67.350 12.253 6.196 1.00 0.19 C ATOM 793 C VAL A 72 67.247 12.178 4.675 1.00 0.21 C ATOM 794 O VAL A 72 68.186 11.738 4.010 1.00 0.30 O ATOM 795 CB VAL A 72 68.127 13.508 6.608 1.00 0.20 C ATOM 796 CG1 VAL A 72 67.372 14.759 6.152 1.00 1.34 C ATOM 797 CG2 VAL A 72 68.281 13.544 8.131 1.00 1.40 C ATOM 0 H VAL A 72 68.791 10.731 6.121 1.00 0.16 H new ATOM 0 HA VAL A 72 66.350 12.311 6.626 1.00 0.19 H new ATOM 0 HB VAL A 72 69.111 13.484 6.140 1.00 0.20 H new ATOM 0 HG11 VAL A 72 67.929 15.648 6.448 1.00 1.34 H new ATOM 0 HG12 VAL A 72 67.263 14.743 5.068 1.00 1.34 H new ATOM 0 HG13 VAL A 72 66.386 14.778 6.616 1.00 1.34 H new ATOM 0 HG21 VAL A 72 68.834 14.438 8.420 1.00 1.40 H new ATOM 0 HG22 VAL A 72 67.295 13.561 8.596 1.00 1.40 H new ATOM 0 HG23 VAL A 72 68.823 12.659 8.463 1.00 1.40 H new ATOM 807 N GLN A 73 66.116 12.612 4.125 1.00 0.34 N ATOM 808 CA GLN A 73 65.915 12.549 2.681 1.00 0.41 C ATOM 809 C GLN A 73 67.009 13.329 1.959 1.00 0.28 C ATOM 810 O GLN A 73 67.285 14.483 2.289 1.00 0.37 O ATOM 811 CB GLN A 73 64.546 13.126 2.314 1.00 0.66 C ATOM 812 CG GLN A 73 63.444 12.245 2.909 1.00 1.37 C ATOM 813 CD GLN A 73 62.068 12.845 2.631 1.00 1.56 C ATOM 814 OE1 GLN A 73 61.950 14.031 2.316 1.00 1.56 O ATOM 815 NE2 GLN A 73 61.008 12.089 2.728 1.00 2.32 N ATOM 0 H GLN A 73 65.335 13.006 4.649 1.00 0.34 H new ATOM 0 HA GLN A 73 65.959 11.505 2.371 1.00 0.41 H new ATOM 0 HB2 GLN A 73 64.456 14.144 2.692 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.440 13.177 1.230 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.503 11.243 2.484 1.00 1.37 H new ATOM 0 HG3 GLN A 73 63.592 12.144 3.984 1.00 1.37 H new ATOM 0 HE21 GLN A 73 61.104 11.107 2.988 1.00 2.32 H new ATOM 0 HE22 GLN A 73 60.084 12.480 2.543 1.00 2.32 H new ATOM 824 N ASP A 74 67.628 12.690 0.970 1.00 0.27 N ATOM 825 CA ASP A 74 68.735 13.301 0.238 1.00 0.39 C ATOM 826 C ASP A 74 68.386 13.445 -1.248 1.00 0.34 C ATOM 827 O ASP A 74 68.638 12.524 -2.027 1.00 0.32 O ATOM 828 CB ASP A 74 69.980 12.423 0.403 1.00 0.60 C ATOM 829 CG ASP A 74 71.245 13.273 0.345 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.408 13.996 -0.623 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.032 13.185 1.274 1.00 1.61 O ATOM 0 H ASP A 74 67.383 11.751 0.657 1.00 0.27 H new ATOM 0 HA ASP A 74 68.927 14.297 0.638 1.00 0.39 H new ATOM 0 HB2 ASP A 74 69.935 11.893 1.354 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.006 11.668 -0.382 1.00 0.60 H new ATOM 836 N PRO A 75 67.802 14.551 -1.664 1.00 0.36 N ATOM 837 CA PRO A 75 67.477 14.764 -3.111 1.00 0.36 C ATOM 838 C PRO A 75 68.716 14.694 -4.002 1.00 0.29 C ATOM 839 O PRO A 75 68.635 14.295 -5.164 1.00 0.30 O ATOM 840 CB PRO A 75 66.862 16.167 -3.154 1.00 0.47 C ATOM 841 CG PRO A 75 66.357 16.403 -1.774 1.00 0.53 C ATOM 842 CD PRO A 75 67.358 15.706 -0.857 1.00 0.45 C ATOM 0 HA PRO A 75 66.810 13.989 -3.489 1.00 0.36 H new ATOM 0 HB2 PRO A 75 67.602 16.915 -3.438 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.056 16.223 -3.885 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.297 17.469 -1.554 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.355 15.994 -1.646 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.190 16.360 -0.597 1.00 0.45 H new ATOM 0 HD3 PRO A 75 66.896 15.391 0.079 1.00 0.45 H new ATOM 850 N LYS A 76 69.862 15.084 -3.450 1.00 0.26 N ATOM 851 CA LYS A 76 71.119 15.042 -4.194 1.00 0.26 C ATOM 852 C LYS A 76 71.497 13.612 -4.594 1.00 0.22 C ATOM 853 O LYS A 76 72.141 13.397 -5.621 1.00 0.22 O ATOM 854 CB LYS A 76 72.243 15.662 -3.361 1.00 0.28 C ATOM 855 CG LYS A 76 73.513 15.771 -4.208 1.00 0.36 C ATOM 856 CD LYS A 76 74.656 16.317 -3.350 1.00 0.82 C ATOM 857 CE LYS A 76 75.880 16.574 -4.233 1.00 0.97 C ATOM 858 NZ LYS A 76 75.661 17.809 -5.037 1.00 1.84 N ATOM 0 H LYS A 76 69.947 15.431 -2.495 1.00 0.26 H new ATOM 0 HA LYS A 76 70.979 15.618 -5.109 1.00 0.26 H new ATOM 0 HB2 LYS A 76 71.945 16.649 -3.007 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.434 15.051 -2.479 1.00 0.28 H new ATOM 0 HG2 LYS A 76 73.780 14.793 -4.608 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.339 16.428 -5.060 1.00 0.36 H new ATOM 0 HD2 LYS A 76 74.348 17.240 -2.860 1.00 0.82 H new ATOM 0 HD3 LYS A 76 74.905 15.606 -2.562 1.00 0.82 H new ATOM 0 HE2 LYS A 76 76.771 16.683 -3.615 1.00 0.97 H new ATOM 0 HE3 LYS A 76 76.051 15.723 -4.893 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 76.563 18.118 -5.452 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 74.980 17.612 -5.797 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 75.287 18.561 -4.423 1.00 1.84 H new ATOM 872 N LEU A 77 71.091 12.632 -3.789 1.00 0.20 N ATOM 873 CA LEU A 77 71.460 11.243 -4.044 1.00 0.20 C ATOM 874 C LEU A 77 71.039 10.815 -5.448 1.00 0.19 C ATOM 875 O LEU A 77 71.761 10.078 -6.119 1.00 0.19 O ATOM 876 CB LEU A 77 70.797 10.333 -3.008 1.00 0.23 C ATOM 877 CG LEU A 77 71.301 8.898 -3.181 1.00 0.25 C ATOM 878 CD1 LEU A 77 72.761 8.812 -2.734 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.451 7.956 -2.327 1.00 0.27 C ATOM 0 H LEU A 77 70.511 12.773 -2.962 1.00 0.20 H new ATOM 0 HA LEU A 77 72.544 11.157 -3.968 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.021 10.688 -2.002 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.714 10.364 -3.123 1.00 0.23 H new ATOM 0 HG LEU A 77 71.225 8.609 -4.229 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.120 7.790 -2.857 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.367 9.485 -3.340 1.00 0.26 H new ATOM 0 HD13 LEU A 77 72.838 9.100 -1.685 1.00 0.26 H new ATOM 0 HD21 LEU A 77 70.808 6.933 -2.448 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.529 8.245 -1.279 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.410 8.017 -2.644 1.00 0.27 H new ATOM 891 N LEU A 78 69.886 11.298 -5.902 1.00 0.20 N ATOM 892 CA LEU A 78 69.380 10.918 -7.215 1.00 0.24 C ATOM 893 C LEU A 78 70.385 11.298 -8.298 1.00 0.21 C ATOM 894 O LEU A 78 70.745 10.480 -9.145 1.00 0.22 O ATOM 895 CB LEU A 78 68.049 11.623 -7.487 1.00 0.31 C ATOM 896 CG LEU A 78 67.031 11.254 -6.405 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.745 12.054 -6.623 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.714 9.759 -6.485 1.00 0.47 C ATOM 0 H LEU A 78 69.291 11.946 -5.386 1.00 0.20 H new ATOM 0 HA LEU A 78 69.228 9.839 -7.230 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.197 12.703 -7.506 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.670 11.336 -8.468 1.00 0.31 H new ATOM 0 HG LEU A 78 67.447 11.486 -5.425 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.019 11.792 -5.853 1.00 0.45 H new ATOM 0 HD12 LEU A 78 65.966 13.120 -6.567 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.333 11.820 -7.605 1.00 0.45 H new ATOM 0 HD21 LEU A 78 65.989 9.499 -5.714 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.299 9.527 -7.466 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.628 9.185 -6.333 1.00 0.47 H new ATOM 910 N ASP A 79 70.873 12.530 -8.233 1.00 0.20 N ATOM 911 CA ASP A 79 71.800 13.022 -9.246 1.00 0.23 C ATOM 912 C ASP A 79 73.070 12.179 -9.270 1.00 0.22 C ATOM 913 O ASP A 79 73.580 11.838 -10.337 1.00 0.25 O ATOM 914 CB ASP A 79 72.156 14.484 -8.965 1.00 0.24 C ATOM 915 CG ASP A 79 70.918 15.369 -9.085 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.048 15.045 -9.879 1.00 1.83 O ATOM 917 OD2 ASP A 79 70.856 16.362 -8.379 1.00 0.84 O ATOM 0 H ASP A 79 70.646 13.201 -7.499 1.00 0.20 H new ATOM 0 HA ASP A 79 71.315 12.949 -10.219 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.580 14.575 -7.965 1.00 0.24 H new ATOM 0 HB3 ASP A 79 72.920 14.820 -9.667 1.00 0.24 H new ATOM 922 N ASN A 80 73.566 11.827 -8.090 1.00 0.20 N ATOM 923 CA ASN A 80 74.791 11.040 -7.999 1.00 0.22 C ATOM 924 C ASN A 80 74.624 9.694 -8.703 1.00 0.23 C ATOM 925 O ASN A 80 75.454 9.304 -9.528 1.00 0.26 O ATOM 926 CB ASN A 80 75.143 10.810 -6.527 1.00 0.22 C ATOM 927 CG ASN A 80 76.611 10.419 -6.388 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.425 10.732 -7.258 1.00 0.64 O ATOM 929 ND2 ASN A 80 77.002 9.755 -5.335 1.00 0.66 N ATOM 0 H ASN A 80 73.146 12.070 -7.193 1.00 0.20 H new ATOM 0 HA ASN A 80 75.595 11.589 -8.489 1.00 0.22 H new ATOM 0 HB2 ASN A 80 74.945 11.715 -5.953 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.510 10.025 -6.113 1.00 0.22 H new ATOM 0 HD21 ASN A 80 77.983 9.494 -5.231 1.00 0.66 H new ATOM 0 HD22 ASN A 80 76.327 9.496 -4.615 1.00 0.66 H new ATOM 936 N LEU A 81 73.532 8.997 -8.405 1.00 0.20 N ATOM 937 CA LEU A 81 73.286 7.691 -9.008 1.00 0.21 C ATOM 938 C LEU A 81 73.244 7.788 -10.527 1.00 0.24 C ATOM 939 O LEU A 81 73.697 6.873 -11.216 1.00 0.27 O ATOM 940 CB LEU A 81 71.963 7.117 -8.494 1.00 0.20 C ATOM 941 CG LEU A 81 72.026 6.941 -6.975 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.652 6.514 -6.454 1.00 0.19 C ATOM 943 CD2 LEU A 81 73.053 5.862 -6.626 1.00 0.24 C ATOM 0 H LEU A 81 72.810 9.310 -7.756 1.00 0.20 H new ATOM 0 HA LEU A 81 74.105 7.030 -8.726 1.00 0.21 H new ATOM 0 HB2 LEU A 81 71.141 7.782 -8.758 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.763 6.158 -8.972 1.00 0.20 H new ATOM 0 HG LEU A 81 72.317 7.885 -6.515 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.696 6.388 -5.372 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.916 7.279 -6.701 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.364 5.570 -6.917 1.00 0.19 H new ATOM 0 HD21 LEU A 81 73.097 5.738 -5.544 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.761 4.919 -7.088 1.00 0.24 H new ATOM 0 HD23 LEU A 81 74.034 6.160 -6.997 1.00 0.24 H new ATOM 955 N LEU A 82 72.699 8.885 -11.052 1.00 0.25 N ATOM 956 CA LEU A 82 72.639 9.059 -12.499 1.00 0.29 C ATOM 957 C LEU A 82 74.038 9.201 -13.095 1.00 0.32 C ATOM 958 O LEU A 82 74.339 8.587 -14.117 1.00 0.36 O ATOM 959 CB LEU A 82 71.789 10.280 -12.861 1.00 0.30 C ATOM 960 CG LEU A 82 70.352 10.078 -12.376 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.552 11.363 -12.601 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.699 8.938 -13.162 1.00 0.32 C ATOM 0 H LEU A 82 72.301 9.651 -10.509 1.00 0.25 H new ATOM 0 HA LEU A 82 72.174 8.168 -12.921 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.212 11.176 -12.407 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.799 10.434 -13.940 1.00 0.30 H new ATOM 0 HG LEU A 82 70.363 9.831 -11.314 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.528 11.219 -12.256 1.00 0.32 H new ATOM 0 HD12 LEU A 82 70.012 12.180 -12.044 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.546 11.606 -13.663 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.676 8.796 -12.815 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.691 9.186 -14.223 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.265 8.019 -13.008 1.00 0.32 H new ATOM 974 N THR A 83 74.905 9.967 -12.438 1.00 0.32 N ATOM 975 CA THR A 83 76.271 10.146 -12.931 1.00 0.36 C ATOM 976 C THR A 83 77.023 8.815 -13.013 1.00 0.37 C ATOM 977 O THR A 83 77.859 8.623 -13.896 1.00 0.41 O ATOM 978 CB THR A 83 77.030 11.104 -12.011 1.00 0.36 C ATOM 979 OG1 THR A 83 76.283 12.303 -11.861 1.00 0.40 O ATOM 980 CG2 THR A 83 78.398 11.428 -12.617 1.00 0.32 C ATOM 0 H THR A 83 74.692 10.468 -11.575 1.00 0.32 H new ATOM 0 HA THR A 83 76.210 10.562 -13.937 1.00 0.36 H new ATOM 0 HB THR A 83 77.170 10.635 -11.037 1.00 0.36 H new ATOM 0 HG1 THR A 83 76.766 12.918 -11.271 1.00 0.40 H new ATOM 0 HG21 THR A 83 78.935 12.111 -11.959 1.00 0.32 H new ATOM 0 HG22 THR A 83 78.972 10.508 -12.733 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.262 11.896 -13.592 1.00 0.32 H new ATOM 988 N LYS A 84 76.724 7.900 -12.096 1.00 0.34 N ATOM 989 CA LYS A 84 77.350 6.574 -12.106 1.00 0.36 C ATOM 990 C LYS A 84 76.683 5.584 -13.071 1.00 0.36 C ATOM 991 O LYS A 84 77.132 4.444 -13.177 1.00 0.37 O ATOM 992 CB LYS A 84 77.379 5.984 -10.694 1.00 0.35 C ATOM 993 CG LYS A 84 78.298 6.832 -9.811 1.00 0.38 C ATOM 994 CD LYS A 84 78.429 6.181 -8.434 1.00 1.08 C ATOM 995 CE LYS A 84 79.264 7.081 -7.523 1.00 1.07 C ATOM 996 NZ LYS A 84 78.485 8.308 -7.192 1.00 2.15 N ATOM 0 H LYS A 84 76.056 8.047 -11.339 1.00 0.34 H new ATOM 0 HA LYS A 84 78.367 6.726 -12.469 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.373 5.962 -10.276 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.734 4.954 -10.725 1.00 0.35 H new ATOM 0 HG2 LYS A 84 79.280 6.926 -10.275 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.895 7.840 -9.711 1.00 0.38 H new ATOM 0 HD2 LYS A 84 77.442 6.021 -8.000 1.00 1.08 H new ATOM 0 HD3 LYS A 84 78.899 5.202 -8.526 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.529 6.548 -6.610 1.00 1.07 H new ATOM 0 HE3 LYS A 84 80.197 7.351 -8.017 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 79.031 8.898 -6.532 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 78.297 8.845 -8.062 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 77.583 8.038 -6.751 1.00 2.15 H new ATOM 1010 N ASN A 85 75.614 5.995 -13.755 1.00 0.35 N ATOM 1011 CA ASN A 85 74.874 5.096 -14.633 1.00 0.36 C ATOM 1012 C ASN A 85 74.306 3.916 -13.845 1.00 0.33 C ATOM 1013 O ASN A 85 74.323 2.773 -14.304 1.00 0.35 O ATOM 1014 CB ASN A 85 75.777 4.593 -15.765 1.00 0.42 C ATOM 1015 CG ASN A 85 76.379 5.777 -16.515 1.00 0.43 C ATOM 1016 OD1 ASN A 85 75.683 6.751 -16.801 1.00 0.85 O ATOM 1017 ND2 ASN A 85 77.640 5.750 -16.852 1.00 0.94 N ATOM 0 H ASN A 85 75.244 6.945 -13.716 1.00 0.35 H new ATOM 0 HA ASN A 85 74.043 5.651 -15.068 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.571 3.968 -15.357 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.202 3.971 -16.451 1.00 0.42 H new ATOM 0 HD21 ASN A 85 78.051 6.537 -17.354 1.00 0.94 H new ATOM 0 HD22 ASN A 85 78.214 4.942 -16.614 1.00 0.94 H new ATOM 1024 N VAL A 86 73.793 4.206 -12.651 1.00 0.30 N ATOM 1025 CA VAL A 86 73.161 3.177 -11.830 1.00 0.26 C ATOM 1026 C VAL A 86 71.650 3.224 -12.030 1.00 0.23 C ATOM 1027 O VAL A 86 71.071 4.306 -12.134 1.00 0.26 O ATOM 1028 CB VAL A 86 73.498 3.404 -10.350 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.905 2.276 -9.504 1.00 0.24 C ATOM 1030 CG2 VAL A 86 75.017 3.423 -10.161 1.00 0.30 C ATOM 0 H VAL A 86 73.802 5.137 -12.234 1.00 0.30 H new ATOM 0 HA VAL A 86 73.536 2.198 -12.130 1.00 0.26 H new ATOM 0 HB VAL A 86 73.077 4.359 -10.035 1.00 0.26 H new ATOM 0 HG11 VAL A 86 73.147 2.442 -8.454 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.822 2.259 -9.628 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.322 1.322 -9.826 1.00 0.24 H new ATOM 0 HG21 VAL A 86 75.251 3.584 -9.109 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.436 2.470 -10.484 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.448 4.228 -10.756 1.00 0.30 H new ATOM 1040 N LYS A 87 71.013 2.056 -12.083 1.00 0.21 N ATOM 1041 CA LYS A 87 69.576 2.006 -12.330 1.00 0.23 C ATOM 1042 C LYS A 87 68.827 2.609 -11.149 1.00 0.21 C ATOM 1043 O LYS A 87 69.087 2.260 -9.999 1.00 0.23 O ATOM 1044 CB LYS A 87 69.124 0.559 -12.548 1.00 0.24 C ATOM 1045 CG LYS A 87 67.655 0.545 -12.975 1.00 0.30 C ATOM 1046 CD LYS A 87 67.175 -0.902 -13.110 1.00 0.86 C ATOM 1047 CE LYS A 87 65.760 -0.920 -13.692 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.267 -2.324 -13.758 1.00 1.92 N ATOM 0 H LYS A 87 71.460 1.148 -11.961 1.00 0.21 H new ATOM 0 HA LYS A 87 69.354 2.582 -13.228 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.741 0.085 -13.311 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.253 -0.016 -11.631 1.00 0.24 H new ATOM 0 HG2 LYS A 87 67.047 1.074 -12.241 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.536 1.069 -13.924 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.852 -1.462 -13.755 1.00 0.86 H new ATOM 0 HD3 LYS A 87 67.185 -1.392 -12.136 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.094 -0.318 -13.074 1.00 1.03 H new ATOM 0 HE3 LYS A 87 65.759 -0.476 -14.687 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.305 -2.336 -14.154 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 65.898 -2.885 -14.365 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 65.253 -2.732 -12.802 1.00 1.92 H new ATOM 1062 N VAL A 88 67.869 3.487 -11.435 1.00 0.22 N ATOM 1063 CA VAL A 88 67.131 4.172 -10.375 1.00 0.20 C ATOM 1064 C VAL A 88 65.629 4.033 -10.599 1.00 0.21 C ATOM 1065 O VAL A 88 65.126 4.272 -11.697 1.00 0.25 O ATOM 1066 CB VAL A 88 67.517 5.657 -10.333 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.818 6.344 -9.157 1.00 0.24 C ATOM 1068 CG2 VAL A 88 69.032 5.795 -10.157 1.00 0.26 C ATOM 0 H VAL A 88 67.587 3.740 -12.382 1.00 0.22 H new ATOM 0 HA VAL A 88 67.389 3.712 -9.421 1.00 0.20 H new ATOM 0 HB VAL A 88 67.210 6.125 -11.268 1.00 0.24 H new ATOM 0 HG11 VAL A 88 67.097 7.398 -9.133 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.738 6.257 -9.274 1.00 0.24 H new ATOM 0 HG13 VAL A 88 67.121 5.868 -8.225 1.00 0.24 H new ATOM 0 HG21 VAL A 88 69.300 6.851 -10.128 1.00 0.26 H new ATOM 0 HG22 VAL A 88 69.335 5.318 -9.225 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.541 5.314 -10.993 1.00 0.26 H new ATOM 1078 N VAL A 89 64.923 3.643 -9.543 1.00 0.19 N ATOM 1079 CA VAL A 89 63.467 3.522 -9.595 1.00 0.22 C ATOM 1080 C VAL A 89 62.848 4.422 -8.531 1.00 0.22 C ATOM 1081 O VAL A 89 63.282 4.403 -7.382 1.00 0.19 O ATOM 1082 CB VAL A 89 63.030 2.076 -9.330 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.521 1.955 -9.548 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.758 1.115 -10.275 1.00 0.30 C ATOM 0 H VAL A 89 65.333 3.405 -8.640 1.00 0.19 H new ATOM 0 HA VAL A 89 63.132 3.818 -10.589 1.00 0.22 H new ATOM 0 HB VAL A 89 63.280 1.815 -8.302 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.207 0.928 -9.360 1.00 0.21 H new ATOM 0 HG12 VAL A 89 61.000 2.624 -8.864 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.279 2.226 -10.576 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.436 0.093 -10.074 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.523 1.372 -11.308 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.834 1.195 -10.117 1.00 0.30 H new ATOM 1094 N GLY A 90 61.831 5.193 -8.902 1.00 0.27 N ATOM 1095 CA GLY A 90 61.176 6.085 -7.947 1.00 0.30 C ATOM 1096 C GLY A 90 59.704 5.728 -7.775 1.00 0.50 C ATOM 1097 O GLY A 90 58.967 5.609 -8.755 1.00 0.73 O ATOM 0 H GLY A 90 61.445 5.220 -9.846 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.682 6.024 -6.983 1.00 0.30 H new ATOM 0 HA3 GLY A 90 61.265 7.116 -8.289 1.00 0.30 H new