USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=13 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= -1 K(o=-1,f=-3.1!) USER MOD Set 1.2: A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 57 ASN : amide:sc= -0.652 K(o=-0.093,f=-2.5!) USER MOD Set 2.2: A 67 THR OG1 : rot -97:sc= 0.559 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 146:sc= 0.221 USER MOD Single : A 35 SER OG : rot 83:sc= 0.274 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.151 F(o=-1,f=-0.15) USER MOD Single : A 43 ASN : amide:sc=-0.00129 K(o=-0.0013,f=-1.3) USER MOD Single : A 45 GLN : amide:sc= -1.04 K(o=-1,f=-5!) USER MOD Single : A 52 ASN : amide:sc= -0.0035 K(o=-0.0035,f=-1.5!) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 164:sc= 1.28 (180deg=0.388) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -42:sc= 0.333 USER MOD Single : A 64 ASN : amide:sc= -0.237 X(o=-0.24,f=0.02) USER MOD Single : A 66 TYR OH : rot -43:sc= -1.91! USER MOD Single : A 68 THR OG1 : rot 59:sc= 0.797 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.12) USER MOD Single : A 76 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0134) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 69.934 -7.864 4.049 1.00 0.19 N ATOM 89 CA ARG A 30 70.771 -7.465 5.178 1.00 0.19 C ATOM 90 C ARG A 30 70.531 -5.996 5.515 1.00 0.15 C ATOM 91 O ARG A 30 70.247 -5.197 4.626 1.00 0.13 O ATOM 92 CB ARG A 30 72.248 -7.678 4.841 1.00 0.21 C ATOM 93 CG ARG A 30 72.500 -9.143 4.471 1.00 0.59 C ATOM 94 CD ARG A 30 72.292 -10.038 5.695 1.00 0.95 C ATOM 95 NE ARG A 30 72.676 -11.418 5.383 1.00 1.70 N ATOM 96 CZ ARG A 30 72.839 -12.370 6.315 1.00 2.16 C ATOM 97 NH1 ARG A 30 72.663 -12.135 7.593 1.00 2.37 N ATOM 98 NH2 ARG A 30 73.182 -13.571 5.937 1.00 2.74 N ATOM 0 HA ARG A 30 70.508 -8.079 6.040 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.536 -7.031 4.012 1.00 0.21 H new ATOM 0 HB3 ARG A 30 72.867 -7.399 5.694 1.00 0.21 H new ATOM 0 HG2 ARG A 30 71.825 -9.445 3.671 1.00 0.59 H new ATOM 0 HG3 ARG A 30 73.515 -9.261 4.093 1.00 0.59 H new ATOM 0 HD2 ARG A 30 72.886 -9.668 6.531 1.00 0.95 H new ATOM 0 HD3 ARG A 30 71.248 -10.005 6.006 1.00 0.95 H new ATOM 0 HE ARG A 30 72.827 -11.668 4.406 1.00 1.70 H new ATOM 0 HH11 ARG A 30 72.393 -11.203 7.908 1.00 2.37 H new ATOM 0 HH12 ARG A 30 72.796 -12.884 8.272 1.00 2.37 H new ATOM 0 HH21 ARG A 30 73.322 -13.774 4.947 1.00 2.74 H new ATOM 0 HH22 ARG A 30 73.310 -14.307 6.631 1.00 2.74 H new ATOM 112 N LYS A 31 70.607 -5.647 6.798 1.00 0.15 N ATOM 113 CA LYS A 31 70.447 -4.253 7.202 1.00 0.13 C ATOM 114 C LYS A 31 71.709 -3.451 6.880 1.00 0.11 C ATOM 115 O LYS A 31 72.823 -3.905 7.140 1.00 0.13 O ATOM 116 CB LYS A 31 70.087 -4.169 8.693 1.00 0.16 C ATOM 117 CG LYS A 31 71.264 -4.613 9.569 1.00 0.92 C ATOM 118 CD LYS A 31 70.827 -4.640 11.035 1.00 0.91 C ATOM 119 CE LYS A 31 72.055 -4.773 11.936 1.00 1.87 C ATOM 120 NZ LYS A 31 71.623 -5.142 13.314 1.00 2.29 N ATOM 0 H LYS A 31 70.776 -6.299 7.564 1.00 0.15 H new ATOM 0 HA LYS A 31 69.626 -3.813 6.636 1.00 0.13 H new ATOM 0 HB2 LYS A 31 69.806 -3.147 8.946 1.00 0.16 H new ATOM 0 HB3 LYS A 31 69.220 -4.797 8.897 1.00 0.16 H new ATOM 0 HG2 LYS A 31 71.607 -5.601 9.262 1.00 0.92 H new ATOM 0 HG3 LYS A 31 72.104 -3.930 9.441 1.00 0.92 H new ATOM 0 HD2 LYS A 31 70.282 -3.728 11.279 1.00 0.91 H new ATOM 0 HD3 LYS A 31 70.146 -5.474 11.206 1.00 0.91 H new ATOM 0 HE2 LYS A 31 72.730 -5.532 11.540 1.00 1.87 H new ATOM 0 HE3 LYS A 31 72.608 -3.834 11.956 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 72.458 -5.233 13.927 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 70.995 -4.403 13.691 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 71.113 -6.048 13.287 1.00 2.29 H new ATOM 134 N VAL A 32 71.530 -2.260 6.313 1.00 0.09 N ATOM 135 CA VAL A 32 72.669 -1.409 5.960 1.00 0.09 C ATOM 136 C VAL A 32 72.426 0.042 6.371 1.00 0.08 C ATOM 137 O VAL A 32 71.344 0.592 6.164 1.00 0.08 O ATOM 138 CB VAL A 32 72.931 -1.494 4.450 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.164 -0.665 4.073 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.185 -2.952 4.057 1.00 0.11 C ATOM 0 H VAL A 32 70.617 -1.863 6.089 1.00 0.09 H new ATOM 0 HA VAL A 32 73.544 -1.767 6.502 1.00 0.09 H new ATOM 0 HB VAL A 32 72.058 -1.106 3.925 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.336 -0.736 2.999 1.00 0.12 H new ATOM 0 HG12 VAL A 32 73.999 0.377 4.346 1.00 0.12 H new ATOM 0 HG13 VAL A 32 75.035 -1.046 4.606 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.371 -3.013 2.985 1.00 0.11 H new ATOM 0 HG22 VAL A 32 74.053 -3.329 4.598 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.312 -3.554 4.308 1.00 0.11 H new ATOM 150 N ASP A 33 73.455 0.649 6.955 1.00 0.09 N ATOM 151 CA ASP A 33 73.421 2.064 7.316 1.00 0.08 C ATOM 152 C ASP A 33 73.654 2.941 6.087 1.00 0.08 C ATOM 153 O ASP A 33 74.368 2.556 5.161 1.00 0.10 O ATOM 154 CB ASP A 33 74.490 2.361 8.369 1.00 0.11 C ATOM 155 CG ASP A 33 74.344 3.792 8.871 1.00 0.74 C ATOM 156 OD1 ASP A 33 74.956 4.671 8.287 1.00 1.59 O ATOM 157 OD2 ASP A 33 73.620 3.991 9.834 1.00 0.47 O ATOM 0 H ASP A 33 74.329 0.179 7.190 1.00 0.09 H new ATOM 0 HA ASP A 33 72.436 2.290 7.725 1.00 0.08 H new ATOM 0 HB2 ASP A 33 74.396 1.664 9.201 1.00 0.11 H new ATOM 0 HB3 ASP A 33 75.483 2.216 7.942 1.00 0.11 H new ATOM 162 N TYR A 34 73.051 4.126 6.078 1.00 0.08 N ATOM 163 CA TYR A 34 73.178 5.034 4.939 1.00 0.09 C ATOM 164 C TYR A 34 74.648 5.289 4.597 1.00 0.11 C ATOM 165 O TYR A 34 75.012 5.350 3.421 1.00 0.13 O ATOM 166 CB TYR A 34 72.473 6.359 5.260 1.00 0.10 C ATOM 167 CG TYR A 34 72.624 7.426 4.197 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.551 7.084 2.842 1.00 0.19 C ATOM 169 CD2 TYR A 34 72.851 8.756 4.571 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.706 8.072 1.862 1.00 0.24 C ATOM 171 CE2 TYR A 34 73.002 9.745 3.590 1.00 0.24 C ATOM 172 CZ TYR A 34 72.929 9.402 2.235 1.00 0.27 C ATOM 173 OH TYR A 34 73.088 10.370 1.263 1.00 0.32 O ATOM 0 H TYR A 34 72.473 4.480 6.840 1.00 0.08 H new ATOM 0 HA TYR A 34 72.708 4.570 4.072 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.411 6.163 5.412 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.864 6.745 6.202 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.375 6.059 2.552 1.00 0.19 H new ATOM 0 HD2 TYR A 34 72.910 9.020 5.617 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.653 7.807 0.816 1.00 0.24 H new ATOM 0 HE2 TYR A 34 73.175 10.771 3.879 1.00 0.24 H new ATOM 0 HH TYR A 34 72.703 11.215 1.577 1.00 0.32 H new ATOM 183 N SER A 35 75.495 5.404 5.616 1.00 0.13 N ATOM 184 CA SER A 35 76.913 5.666 5.385 1.00 0.16 C ATOM 185 C SER A 35 77.529 4.560 4.533 1.00 0.16 C ATOM 186 O SER A 35 78.255 4.824 3.570 1.00 0.17 O ATOM 187 CB SER A 35 77.652 5.754 6.721 1.00 0.18 C ATOM 188 OG SER A 35 77.017 6.726 7.541 1.00 1.24 O ATOM 0 H SER A 35 75.230 5.321 6.597 1.00 0.13 H new ATOM 0 HA SER A 35 77.007 6.614 4.855 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.649 4.783 7.217 1.00 0.18 H new ATOM 0 HB3 SER A 35 78.695 6.024 6.557 1.00 0.18 H new ATOM 0 HG SER A 35 76.247 6.321 7.992 1.00 1.24 H new ATOM 194 N THR A 36 77.197 3.317 4.862 1.00 0.15 N ATOM 195 CA THR A 36 77.759 2.177 4.146 1.00 0.16 C ATOM 196 C THR A 36 77.310 2.190 2.688 1.00 0.15 C ATOM 197 O THR A 36 78.102 1.928 1.783 1.00 0.17 O ATOM 198 CB THR A 36 77.338 0.870 4.818 1.00 0.16 C ATOM 199 OG1 THR A 36 77.698 0.909 6.190 1.00 0.18 O ATOM 200 CG2 THR A 36 78.038 -0.309 4.139 1.00 0.18 C ATOM 0 H THR A 36 76.549 3.074 5.611 1.00 0.15 H new ATOM 0 HA THR A 36 78.846 2.251 4.175 1.00 0.16 H new ATOM 0 HB THR A 36 76.259 0.748 4.727 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.427 0.073 6.623 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.735 -1.239 4.621 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.760 -0.339 3.085 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.118 -0.190 4.226 1.00 0.18 H new ATOM 208 N PHE A 37 76.041 2.521 2.460 1.00 0.13 N ATOM 209 CA PHE A 37 75.517 2.575 1.099 1.00 0.14 C ATOM 210 C PHE A 37 76.307 3.568 0.249 1.00 0.16 C ATOM 211 O PHE A 37 76.643 3.273 -0.896 1.00 0.17 O ATOM 212 CB PHE A 37 74.036 2.972 1.128 1.00 0.14 C ATOM 213 CG PHE A 37 73.415 3.135 -0.243 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.827 2.041 -0.889 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.445 4.386 -0.872 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.266 2.201 -2.163 1.00 0.37 C ATOM 217 CE2 PHE A 37 72.887 4.545 -2.145 1.00 0.18 C ATOM 218 CZ PHE A 37 72.297 3.452 -2.791 1.00 0.25 C ATOM 0 H PHE A 37 75.366 2.753 3.189 1.00 0.13 H new ATOM 0 HA PHE A 37 75.618 1.586 0.651 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.478 2.216 1.680 1.00 0.14 H new ATOM 0 HB3 PHE A 37 73.932 3.908 1.676 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.806 1.075 -0.406 1.00 0.33 H new ATOM 0 HD2 PHE A 37 73.900 5.229 -0.373 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.809 1.359 -2.661 1.00 0.37 H new ATOM 0 HE2 PHE A 37 72.911 5.510 -2.629 1.00 0.18 H new ATOM 0 HZ PHE A 37 71.866 3.574 -3.774 1.00 0.25 H new ATOM 228 N LEU A 38 76.618 4.731 0.813 1.00 0.17 N ATOM 229 CA LEU A 38 77.328 5.758 0.058 1.00 0.21 C ATOM 230 C LEU A 38 78.687 5.249 -0.407 1.00 0.23 C ATOM 231 O LEU A 38 79.087 5.483 -1.548 1.00 0.25 O ATOM 232 CB LEU A 38 77.511 7.007 0.922 1.00 0.22 C ATOM 233 CG LEU A 38 76.138 7.571 1.287 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.294 8.672 2.339 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.479 8.155 0.034 1.00 0.23 C ATOM 0 H LEU A 38 76.394 4.984 1.775 1.00 0.17 H new ATOM 0 HA LEU A 38 76.734 6.008 -0.821 1.00 0.21 H new ATOM 0 HB2 LEU A 38 78.068 6.760 1.826 1.00 0.22 H new ATOM 0 HB3 LEU A 38 78.093 7.755 0.383 1.00 0.22 H new ATOM 0 HG LEU A 38 75.516 6.772 1.691 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.313 9.071 2.596 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.763 8.258 3.232 1.00 0.23 H new ATOM 0 HD13 LEU A 38 76.918 9.472 1.939 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.500 8.558 0.292 1.00 0.23 H new ATOM 0 HD22 LEU A 38 76.105 8.952 -0.368 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.363 7.372 -0.715 1.00 0.23 H new ATOM 247 N GLN A 39 79.379 4.526 0.467 1.00 0.23 N ATOM 248 CA GLN A 39 80.685 3.980 0.110 1.00 0.26 C ATOM 249 C GLN A 39 80.562 3.012 -1.063 1.00 0.24 C ATOM 250 O GLN A 39 81.345 3.065 -2.013 1.00 0.28 O ATOM 251 CB GLN A 39 81.301 3.260 1.311 1.00 0.27 C ATOM 252 CG GLN A 39 82.731 2.829 0.974 1.00 0.31 C ATOM 253 CD GLN A 39 83.289 1.956 2.091 1.00 0.67 C ATOM 254 OE1 GLN A 39 82.699 0.931 2.434 1.00 1.05 O ATOM 255 NE2 GLN A 39 84.400 2.301 2.683 1.00 1.10 N ATOM 0 H GLN A 39 79.065 4.307 1.412 1.00 0.23 H new ATOM 0 HA GLN A 39 81.332 4.806 -0.185 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.304 3.918 2.180 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.700 2.389 1.573 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.742 2.280 0.032 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.362 3.707 0.838 1.00 0.31 H new ATOM 0 HE21 GLN A 39 84.887 3.150 2.398 1.00 1.10 H new ATOM 0 HE22 GLN A 39 84.781 1.721 3.431 1.00 1.10 H new ATOM 264 N GLU A 40 79.548 2.155 -1.019 1.00 0.21 N ATOM 265 CA GLU A 40 79.355 1.169 -2.076 1.00 0.21 C ATOM 266 C GLU A 40 79.087 1.846 -3.417 1.00 0.21 C ATOM 267 O GLU A 40 79.545 1.378 -4.459 1.00 0.23 O ATOM 268 CB GLU A 40 78.188 0.245 -1.721 1.00 0.18 C ATOM 269 CG GLU A 40 78.536 -0.543 -0.452 1.00 0.97 C ATOM 270 CD GLU A 40 77.447 -1.559 -0.095 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.384 -1.529 -0.695 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.697 -2.364 0.788 1.00 2.35 O ATOM 0 H GLU A 40 78.854 2.122 -0.272 1.00 0.21 H new ATOM 0 HA GLU A 40 80.270 0.583 -2.165 1.00 0.21 H new ATOM 0 HB2 GLU A 40 77.281 0.829 -1.564 1.00 0.18 H new ATOM 0 HB3 GLU A 40 77.987 -0.440 -2.545 1.00 0.18 H new ATOM 0 HG2 GLU A 40 79.484 -1.062 -0.595 1.00 0.97 H new ATOM 0 HG3 GLU A 40 78.674 0.149 0.379 1.00 0.97 H new ATOM 279 N VAL A 41 78.320 2.932 -3.387 1.00 0.20 N ATOM 280 CA VAL A 41 78.043 3.690 -4.602 1.00 0.24 C ATOM 281 C VAL A 41 79.353 4.195 -5.209 1.00 0.28 C ATOM 282 O VAL A 41 79.592 4.037 -6.404 1.00 0.31 O ATOM 283 CB VAL A 41 77.111 4.868 -4.273 1.00 0.25 C ATOM 284 CG1 VAL A 41 76.822 5.692 -5.533 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.786 4.339 -3.718 1.00 0.22 C ATOM 0 H VAL A 41 77.883 3.304 -2.544 1.00 0.20 H new ATOM 0 HA VAL A 41 77.550 3.045 -5.329 1.00 0.24 H new ATOM 0 HB VAL A 41 77.603 5.499 -3.533 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.161 6.521 -5.282 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.757 6.082 -5.935 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.342 5.059 -6.280 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.128 5.177 -3.486 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.310 3.699 -4.461 1.00 0.22 H new ATOM 0 HG23 VAL A 41 75.975 3.764 -2.811 1.00 0.22 H new ATOM 295 N ASN A 42 80.211 4.768 -4.373 1.00 0.30 N ATOM 296 CA ASN A 42 81.509 5.251 -4.838 1.00 0.35 C ATOM 297 C ASN A 42 82.325 4.128 -5.484 1.00 0.36 C ATOM 298 O ASN A 42 83.083 4.365 -6.424 1.00 0.41 O ATOM 299 CB ASN A 42 82.285 5.851 -3.665 1.00 0.36 C ATOM 300 CG ASN A 42 81.546 7.073 -3.128 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.245 7.143 -1.859 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 81.224 7.986 -3.888 1.00 0.33 N flip ATOM 0 H ASN A 42 80.035 4.909 -3.378 1.00 0.30 H new ATOM 0 HA ASN A 42 81.336 6.017 -5.594 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.400 5.108 -2.876 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.288 6.133 -3.986 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.459 7.931 -4.879 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.722 8.797 -3.527 1.00 0.33 H new ATOM 309 N ASN A 43 82.169 2.909 -4.974 1.00 0.33 N ATOM 310 CA ASN A 43 82.887 1.752 -5.514 1.00 0.35 C ATOM 311 C ASN A 43 82.183 1.103 -6.715 1.00 0.33 C ATOM 312 O ASN A 43 82.593 0.028 -7.153 1.00 0.34 O ATOM 313 CB ASN A 43 83.078 0.705 -4.415 1.00 0.33 C ATOM 314 CG ASN A 43 83.965 1.257 -3.301 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.727 2.200 -3.517 1.00 0.40 O ATOM 316 ND2 ASN A 43 83.912 0.720 -2.113 1.00 0.35 N ATOM 0 H ASN A 43 81.554 2.694 -4.189 1.00 0.33 H new ATOM 0 HA ASN A 43 83.848 2.122 -5.870 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.109 0.416 -4.007 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.528 -0.194 -4.835 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.502 1.081 -1.363 1.00 0.35 H new ATOM 0 HD22 ASN A 43 83.281 -0.061 -1.934 1.00 0.35 H new ATOM 323 N ASP A 44 81.129 1.727 -7.240 1.00 0.31 N ATOM 324 CA ASP A 44 80.403 1.190 -8.388 1.00 0.30 C ATOM 325 C ASP A 44 80.020 -0.276 -8.186 1.00 0.26 C ATOM 326 O ASP A 44 80.002 -1.060 -9.136 1.00 0.27 O ATOM 327 CB ASP A 44 81.262 1.332 -9.648 1.00 0.36 C ATOM 328 CG ASP A 44 80.436 1.002 -10.887 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.684 1.860 -11.319 1.00 0.68 O ATOM 330 OD2 ASP A 44 80.572 -0.103 -11.389 1.00 0.74 O ATOM 0 H ASP A 44 80.758 2.609 -6.886 1.00 0.31 H new ATOM 0 HA ASP A 44 79.480 1.760 -8.497 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.650 2.348 -9.720 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.123 0.666 -9.587 1.00 0.36 H new ATOM 335 N GLN A 45 79.707 -0.645 -6.946 1.00 0.23 N ATOM 336 CA GLN A 45 79.253 -2.005 -6.659 1.00 0.22 C ATOM 337 C GLN A 45 77.729 -2.144 -6.751 1.00 0.17 C ATOM 338 O GLN A 45 77.220 -3.244 -6.976 1.00 0.17 O ATOM 339 CB GLN A 45 79.741 -2.443 -5.273 1.00 0.26 C ATOM 340 CG GLN A 45 81.273 -2.462 -5.245 1.00 0.32 C ATOM 341 CD GLN A 45 81.814 -3.463 -6.265 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.461 -4.642 -6.225 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.636 -3.055 -7.193 1.00 0.66 N ATOM 0 H GLN A 45 79.758 -0.031 -6.133 1.00 0.23 H new ATOM 0 HA GLN A 45 79.682 -2.656 -7.420 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.363 -1.761 -4.512 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.351 -3.433 -5.036 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.659 -1.466 -5.464 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.621 -2.727 -4.247 1.00 0.32 H new ATOM 0 HE21 GLN A 45 82.926 -2.078 -7.223 1.00 0.66 H new ATOM 0 HE22 GLN A 45 82.988 -3.713 -7.888 1.00 0.66 H new ATOM 352 N VAL A 46 76.995 -1.041 -6.586 1.00 0.16 N ATOM 353 CA VAL A 46 75.535 -1.090 -6.628 1.00 0.14 C ATOM 354 C VAL A 46 75.049 -1.113 -8.074 1.00 0.14 C ATOM 355 O VAL A 46 75.577 -0.398 -8.927 1.00 0.16 O ATOM 356 CB VAL A 46 74.941 0.119 -5.895 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.414 0.006 -5.856 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.472 0.169 -4.459 1.00 0.18 C ATOM 0 H VAL A 46 77.385 -0.112 -6.424 1.00 0.16 H new ATOM 0 HA VAL A 46 75.204 -2.001 -6.130 1.00 0.14 H new ATOM 0 HB VAL A 46 75.229 1.027 -6.426 1.00 0.17 H new ATOM 0 HG11 VAL A 46 72.999 0.868 -5.334 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.025 -0.024 -6.874 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.130 -0.907 -5.332 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.046 1.030 -3.943 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.190 -0.744 -3.935 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.558 0.257 -4.476 1.00 0.18 H new ATOM 368 N ARG A 47 74.041 -1.938 -8.347 1.00 0.13 N ATOM 369 CA ARG A 47 73.492 -2.045 -9.695 1.00 0.15 C ATOM 370 C ARG A 47 72.143 -1.336 -9.789 1.00 0.15 C ATOM 371 O ARG A 47 71.909 -0.535 -10.695 1.00 0.17 O ATOM 372 CB ARG A 47 73.315 -3.523 -10.052 1.00 0.15 C ATOM 373 CG ARG A 47 72.864 -3.660 -11.508 1.00 0.17 C ATOM 374 CD ARG A 47 72.621 -5.135 -11.829 1.00 0.18 C ATOM 375 NE ARG A 47 72.300 -5.300 -13.250 1.00 0.21 N ATOM 376 CZ ARG A 47 71.652 -6.365 -13.744 1.00 1.11 C ATOM 377 NH1 ARG A 47 71.249 -7.354 -12.982 1.00 2.22 N ATOM 378 NH2 ARG A 47 71.413 -6.419 -15.026 1.00 1.07 N ATOM 0 H ARG A 47 73.590 -2.539 -7.657 1.00 0.13 H new ATOM 0 HA ARG A 47 74.183 -1.571 -10.392 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.253 -4.057 -9.902 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.579 -3.980 -9.390 1.00 0.15 H new ATOM 0 HG2 ARG A 47 71.952 -3.086 -11.673 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.623 -3.252 -12.175 1.00 0.17 H new ATOM 0 HD2 ARG A 47 73.507 -5.719 -11.579 1.00 0.18 H new ATOM 0 HD3 ARG A 47 71.804 -5.517 -11.218 1.00 0.18 H new ATOM 0 HE ARG A 47 72.585 -4.565 -13.898 1.00 0.21 H new ATOM 0 HH11 ARG A 47 71.426 -7.329 -11.978 1.00 2.22 H new ATOM 0 HH12 ARG A 47 70.759 -8.148 -13.394 1.00 2.22 H new ATOM 0 HH21 ARG A 47 71.718 -5.659 -15.634 1.00 1.07 H new ATOM 0 HH22 ARG A 47 70.921 -7.221 -15.420 1.00 1.07 H new ATOM 392 N GLU A 48 71.267 -1.629 -8.833 1.00 0.14 N ATOM 393 CA GLU A 48 69.909 -1.092 -8.854 1.00 0.14 C ATOM 394 C GLU A 48 69.506 -0.554 -7.484 1.00 0.13 C ATOM 395 O GLU A 48 69.822 -1.156 -6.460 1.00 0.18 O ATOM 396 CB GLU A 48 68.935 -2.197 -9.267 1.00 0.16 C ATOM 397 CG GLU A 48 67.527 -1.614 -9.438 1.00 0.17 C ATOM 398 CD GLU A 48 66.493 -2.696 -9.771 1.00 0.61 C ATOM 399 OE1 GLU A 48 66.847 -3.865 -9.835 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.343 -2.334 -9.958 1.00 0.59 O ATOM 0 H GLU A 48 71.471 -2.233 -8.037 1.00 0.14 H new ATOM 0 HA GLU A 48 69.877 -0.270 -9.569 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.265 -2.654 -10.200 1.00 0.16 H new ATOM 0 HB3 GLU A 48 68.923 -2.984 -8.513 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.233 -1.102 -8.522 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.538 -0.867 -10.232 1.00 0.17 H new ATOM 407 N ALA A 49 68.780 0.561 -7.477 1.00 0.12 N ATOM 408 CA ALA A 49 68.253 1.116 -6.234 1.00 0.13 C ATOM 409 C ALA A 49 66.792 1.526 -6.400 1.00 0.11 C ATOM 410 O ALA A 49 66.461 2.412 -7.190 1.00 0.12 O ATOM 411 CB ALA A 49 69.082 2.330 -5.809 1.00 0.18 C ATOM 0 H ALA A 49 68.544 1.095 -8.313 1.00 0.12 H new ATOM 0 HA ALA A 49 68.314 0.347 -5.464 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.681 2.737 -4.881 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.118 2.027 -5.655 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.038 3.091 -6.588 1.00 0.18 H new ATOM 417 N ARG A 50 65.913 0.851 -5.666 1.00 0.12 N ATOM 418 CA ARG A 50 64.501 1.212 -5.642 1.00 0.13 C ATOM 419 C ARG A 50 64.238 2.201 -4.513 1.00 0.16 C ATOM 420 O ARG A 50 64.686 1.993 -3.387 1.00 0.21 O ATOM 421 CB ARG A 50 63.652 -0.042 -5.420 1.00 0.16 C ATOM 422 CG ARG A 50 63.773 -0.970 -6.632 1.00 0.16 C ATOM 423 CD ARG A 50 62.829 -2.162 -6.464 1.00 0.22 C ATOM 424 NE ARG A 50 63.124 -2.876 -5.217 1.00 1.33 N ATOM 425 CZ ARG A 50 62.442 -3.955 -4.804 1.00 2.05 C ATOM 426 NH1 ARG A 50 61.444 -4.457 -5.489 1.00 2.44 N ATOM 427 NH2 ARG A 50 62.783 -4.523 -3.679 1.00 2.82 N ATOM 0 H ARG A 50 66.154 0.051 -5.080 1.00 0.12 H new ATOM 0 HA ARG A 50 64.236 1.670 -6.595 1.00 0.13 H new ATOM 0 HB2 ARG A 50 63.981 -0.560 -4.519 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.609 0.236 -5.266 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.529 -0.426 -7.545 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.801 -1.319 -6.734 1.00 0.16 H new ATOM 0 HD2 ARG A 50 61.795 -1.817 -6.457 1.00 0.22 H new ATOM 0 HD3 ARG A 50 62.934 -2.839 -7.312 1.00 0.22 H new ATOM 0 HE ARG A 50 63.888 -2.534 -4.633 1.00 1.33 H new ATOM 0 HH11 ARG A 50 61.162 -4.026 -6.369 1.00 2.44 H new ATOM 0 HH12 ARG A 50 60.950 -5.279 -5.142 1.00 2.44 H new ATOM 0 HH21 ARG A 50 63.556 -4.145 -3.131 1.00 2.82 H new ATOM 0 HH22 ARG A 50 62.277 -5.344 -3.348 1.00 2.82 H new ATOM 441 N ILE A 51 63.459 3.240 -4.795 1.00 0.16 N ATOM 442 CA ILE A 51 63.165 4.268 -3.801 1.00 0.18 C ATOM 443 C ILE A 51 61.716 4.167 -3.321 1.00 0.13 C ATOM 444 O ILE A 51 60.783 4.145 -4.124 1.00 0.19 O ATOM 445 CB ILE A 51 63.420 5.650 -4.425 1.00 0.30 C ATOM 446 CG1 ILE A 51 64.886 5.747 -4.862 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.117 6.769 -3.422 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.091 7.007 -5.707 1.00 0.56 C ATOM 0 H ILE A 51 63.020 3.393 -5.703 1.00 0.16 H new ATOM 0 HA ILE A 51 63.813 4.124 -2.937 1.00 0.18 H new ATOM 0 HB ILE A 51 62.762 5.767 -5.286 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.535 5.775 -3.987 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.163 4.863 -5.437 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.305 7.736 -3.888 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.072 6.711 -3.116 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.758 6.657 -2.547 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.134 7.072 -6.016 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.454 6.961 -6.590 1.00 0.56 H new ATOM 0 HD13 ILE A 51 64.831 7.886 -5.118 1.00 0.56 H new ATOM 460 N ASN A 52 61.548 4.163 -2.003 1.00 0.17 N ATOM 461 CA ASN A 52 60.226 4.200 -1.391 1.00 0.18 C ATOM 462 C ASN A 52 60.255 5.135 -0.185 1.00 0.16 C ATOM 463 O ASN A 52 60.374 4.696 0.959 1.00 0.16 O ATOM 464 CB ASN A 52 59.814 2.793 -0.952 1.00 0.25 C ATOM 465 CG ASN A 52 58.358 2.788 -0.496 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.572 3.637 -0.915 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.952 1.877 0.345 1.00 0.76 N ATOM 0 H ASN A 52 62.318 4.134 -1.334 1.00 0.17 H new ATOM 0 HA ASN A 52 59.500 4.567 -2.117 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.947 2.093 -1.777 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.458 2.454 -0.140 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.981 1.867 0.657 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.606 1.174 0.691 1.00 0.76 H new ATOM 474 N GLY A 53 60.195 6.435 -0.453 1.00 0.17 N ATOM 475 CA GLY A 53 60.246 7.427 0.615 1.00 0.19 C ATOM 476 C GLY A 53 61.581 7.370 1.354 1.00 0.19 C ATOM 477 O GLY A 53 62.643 7.540 0.754 1.00 0.21 O ATOM 0 H GLY A 53 60.112 6.824 -1.392 1.00 0.17 H new ATOM 0 HA2 GLY A 53 60.100 8.423 0.198 1.00 0.19 H new ATOM 0 HA3 GLY A 53 59.430 7.253 1.317 1.00 0.19 H new ATOM 481 N ARG A 54 61.516 7.129 2.660 1.00 0.19 N ATOM 482 CA ARG A 54 62.723 7.049 3.484 1.00 0.20 C ATOM 483 C ARG A 54 63.497 5.747 3.257 1.00 0.20 C ATOM 484 O ARG A 54 64.698 5.692 3.515 1.00 0.21 O ATOM 485 CB ARG A 54 62.350 7.165 4.965 1.00 0.22 C ATOM 486 CG ARG A 54 63.612 7.262 5.824 1.00 0.24 C ATOM 487 CD ARG A 54 63.212 7.325 7.300 1.00 0.27 C ATOM 488 NE ARG A 54 64.395 7.525 8.142 1.00 0.25 N ATOM 489 CZ ARG A 54 64.347 8.074 9.366 1.00 0.38 C ATOM 490 NH1 ARG A 54 63.224 8.485 9.905 1.00 0.62 N ATOM 491 NH2 ARG A 54 65.454 8.203 10.043 1.00 0.41 N ATOM 0 H ARG A 54 60.645 6.986 3.171 1.00 0.19 H new ATOM 0 HA ARG A 54 63.370 7.876 3.190 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.726 8.045 5.122 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.761 6.299 5.268 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.255 6.400 5.646 1.00 0.24 H new ATOM 0 HG3 ARG A 54 64.185 8.149 5.552 1.00 0.24 H new ATOM 0 HD2 ARG A 54 62.504 8.139 7.457 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.706 6.403 7.586 1.00 0.27 H new ATOM 0 HE ARG A 54 65.302 7.232 7.779 1.00 0.25 H new ATOM 0 HH11 ARG A 54 62.348 8.392 9.391 1.00 0.62 H new ATOM 0 HH12 ARG A 54 63.227 8.897 10.838 1.00 0.62 H new ATOM 0 HH21 ARG A 54 66.337 7.889 9.641 1.00 0.41 H new ATOM 0 HH22 ARG A 54 65.437 8.618 10.975 1.00 0.41 H new ATOM 505 N GLU A 55 62.820 4.699 2.790 1.00 0.21 N ATOM 506 CA GLU A 55 63.448 3.391 2.661 1.00 0.23 C ATOM 507 C GLU A 55 63.879 3.135 1.221 1.00 0.21 C ATOM 508 O GLU A 55 63.128 3.398 0.284 1.00 0.23 O ATOM 509 CB GLU A 55 62.454 2.314 3.099 1.00 0.25 C ATOM 510 CG GLU A 55 63.149 0.949 3.168 1.00 0.93 C ATOM 511 CD GLU A 55 62.165 -0.173 3.521 1.00 1.83 C ATOM 512 OE1 GLU A 55 60.979 0.091 3.666 1.00 2.29 O ATOM 513 OE2 GLU A 55 62.619 -1.297 3.648 1.00 2.44 O ATOM 0 H GLU A 55 61.843 4.732 2.497 1.00 0.21 H new ATOM 0 HA GLU A 55 64.335 3.362 3.294 1.00 0.23 H new ATOM 0 HB2 GLU A 55 62.038 2.568 4.074 1.00 0.25 H new ATOM 0 HB3 GLU A 55 61.621 2.271 2.398 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.620 0.732 2.209 1.00 0.93 H new ATOM 0 HG3 GLU A 55 63.944 0.983 3.913 1.00 0.93 H new ATOM 520 N ILE A 56 65.101 2.645 1.046 1.00 0.18 N ATOM 521 CA ILE A 56 65.593 2.271 -0.278 1.00 0.17 C ATOM 522 C ILE A 56 65.961 0.790 -0.274 1.00 0.15 C ATOM 523 O ILE A 56 66.667 0.329 0.622 1.00 0.13 O ATOM 524 CB ILE A 56 66.831 3.103 -0.643 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.493 4.596 -0.565 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.281 2.767 -2.068 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.775 5.424 -0.691 1.00 0.22 C ATOM 0 H ILE A 56 65.770 2.497 1.802 1.00 0.18 H new ATOM 0 HA ILE A 56 64.813 2.461 -1.015 1.00 0.17 H new ATOM 0 HB ILE A 56 67.632 2.870 0.059 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.797 4.863 -1.360 1.00 0.20 H new ATOM 0 HG13 ILE A 56 65.997 4.817 0.380 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.160 3.360 -2.322 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.528 1.707 -2.131 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.476 2.994 -2.767 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.530 6.485 -0.635 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.456 5.166 0.120 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.253 5.212 -1.648 1.00 0.22 H new ATOM 539 N ASN A 57 65.491 0.048 -1.272 1.00 0.16 N ATOM 540 CA ASN A 57 65.863 -1.358 -1.405 1.00 0.16 C ATOM 541 C ASN A 57 66.900 -1.492 -2.512 1.00 0.15 C ATOM 542 O ASN A 57 66.700 -0.993 -3.616 1.00 0.17 O ATOM 543 CB ASN A 57 64.632 -2.207 -1.728 1.00 0.19 C ATOM 544 CG ASN A 57 63.766 -2.353 -0.482 1.00 0.24 C ATOM 545 OD1 ASN A 57 64.196 -2.944 0.508 1.00 1.23 O ATOM 546 ND2 ASN A 57 62.564 -1.843 -0.467 1.00 0.96 N ATOM 0 H ASN A 57 64.858 0.392 -1.994 1.00 0.16 H new ATOM 0 HA ASN A 57 66.283 -1.713 -0.464 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.058 -1.742 -2.529 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.940 -3.190 -2.086 1.00 0.19 H new ATOM 0 HD21 ASN A 57 61.982 -1.934 0.365 1.00 0.96 H new ATOM 0 HD22 ASN A 57 62.208 -1.353 -1.288 1.00 0.96 H new ATOM 553 N VAL A 58 68.004 -2.172 -2.226 1.00 0.14 N ATOM 554 CA VAL A 58 69.160 -2.147 -3.121 1.00 0.13 C ATOM 555 C VAL A 58 69.576 -3.559 -3.522 1.00 0.11 C ATOM 556 O VAL A 58 69.575 -4.476 -2.701 1.00 0.10 O ATOM 557 CB VAL A 58 70.341 -1.453 -2.427 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.506 -1.302 -3.412 1.00 0.15 C ATOM 559 CG2 VAL A 58 69.937 -0.062 -1.922 1.00 0.16 C ATOM 0 H VAL A 58 68.125 -2.743 -1.390 1.00 0.14 H new ATOM 0 HA VAL A 58 68.878 -1.597 -4.019 1.00 0.13 H new ATOM 0 HB VAL A 58 70.643 -2.067 -1.578 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.341 -0.809 -2.915 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.820 -2.287 -3.758 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.186 -0.703 -4.264 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.790 0.410 -1.434 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.615 0.551 -2.764 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.118 -0.157 -1.209 1.00 0.16 H new ATOM 569 N THR A 59 69.945 -3.712 -4.791 1.00 0.12 N ATOM 570 CA THR A 59 70.506 -4.967 -5.281 1.00 0.12 C ATOM 571 C THR A 59 71.924 -4.731 -5.794 1.00 0.14 C ATOM 572 O THR A 59 72.164 -3.828 -6.597 1.00 0.15 O ATOM 573 CB THR A 59 69.633 -5.515 -6.414 1.00 0.15 C ATOM 574 OG1 THR A 59 68.299 -5.662 -5.949 1.00 0.15 O ATOM 575 CG2 THR A 59 70.165 -6.875 -6.875 1.00 0.17 C ATOM 0 H THR A 59 69.865 -2.982 -5.499 1.00 0.12 H new ATOM 0 HA THR A 59 70.534 -5.690 -4.466 1.00 0.12 H new ATOM 0 HB THR A 59 69.657 -4.820 -7.254 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.737 -6.011 -6.672 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.538 -7.257 -7.681 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.188 -6.763 -7.233 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.148 -7.575 -6.039 1.00 0.17 H new ATOM 583 N LYS A 60 72.867 -5.534 -5.310 1.00 0.15 N ATOM 584 CA LYS A 60 74.251 -5.431 -5.756 1.00 0.20 C ATOM 585 C LYS A 60 74.472 -6.243 -7.026 1.00 0.24 C ATOM 586 O LYS A 60 73.738 -7.190 -7.306 1.00 0.24 O ATOM 587 CB LYS A 60 75.194 -5.952 -4.670 1.00 0.21 C ATOM 588 CG LYS A 60 75.123 -5.046 -3.440 1.00 0.87 C ATOM 589 CD LYS A 60 76.154 -5.515 -2.411 1.00 0.89 C ATOM 590 CE LYS A 60 76.021 -4.688 -1.131 1.00 1.70 C ATOM 591 NZ LYS A 60 77.290 -4.771 -0.354 1.00 1.91 N ATOM 0 H LYS A 60 72.699 -6.259 -4.613 1.00 0.15 H new ATOM 0 HA LYS A 60 74.460 -4.381 -5.959 1.00 0.20 H new ATOM 0 HB2 LYS A 60 74.921 -6.971 -4.398 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.215 -5.986 -5.049 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.318 -4.012 -3.723 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.122 -5.075 -3.009 1.00 0.87 H new ATOM 0 HD2 LYS A 60 76.005 -6.572 -2.189 1.00 0.89 H new ATOM 0 HD3 LYS A 60 77.160 -5.413 -2.818 1.00 0.89 H new ATOM 0 HE2 LYS A 60 75.800 -3.649 -1.377 1.00 1.70 H new ATOM 0 HE3 LYS A 60 75.189 -5.057 -0.531 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 77.310 -4.015 0.359 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.347 -5.695 0.119 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 78.099 -4.661 -0.998 1.00 1.91 H new ATOM 605 N LYS A 61 75.511 -5.891 -7.776 1.00 0.31 N ATOM 606 CA LYS A 61 75.851 -6.642 -8.982 1.00 0.36 C ATOM 607 C LYS A 61 76.023 -8.142 -8.702 1.00 0.33 C ATOM 608 O LYS A 61 75.829 -8.966 -9.595 1.00 0.35 O ATOM 609 CB LYS A 61 77.119 -6.051 -9.618 1.00 0.46 C ATOM 610 CG LYS A 61 78.346 -6.304 -8.731 1.00 1.13 C ATOM 611 CD LYS A 61 79.563 -5.596 -9.330 1.00 1.08 C ATOM 612 CE LYS A 61 80.837 -6.094 -8.645 1.00 2.17 C ATOM 613 NZ LYS A 61 81.300 -7.346 -9.309 1.00 2.43 N ATOM 0 H LYS A 61 76.125 -5.102 -7.575 1.00 0.31 H new ATOM 0 HA LYS A 61 75.021 -6.550 -9.682 1.00 0.36 H new ATOM 0 HB2 LYS A 61 77.278 -6.494 -10.601 1.00 0.46 H new ATOM 0 HB3 LYS A 61 76.989 -4.979 -9.769 1.00 0.46 H new ATOM 0 HG2 LYS A 61 78.160 -5.938 -7.721 1.00 1.13 H new ATOM 0 HG3 LYS A 61 78.537 -7.374 -8.652 1.00 1.13 H new ATOM 0 HD2 LYS A 61 79.616 -5.787 -10.402 1.00 1.08 H new ATOM 0 HD3 LYS A 61 79.468 -4.518 -9.203 1.00 1.08 H new ATOM 0 HE2 LYS A 61 81.614 -5.332 -8.700 1.00 2.17 H new ATOM 0 HE3 LYS A 61 80.646 -6.279 -7.588 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 82.166 -7.686 -8.844 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 80.560 -8.073 -9.235 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 81.498 -7.154 -10.312 1.00 2.43 H new ATOM 627 N ASP A 62 76.386 -8.496 -7.468 1.00 0.29 N ATOM 628 CA ASP A 62 76.635 -9.895 -7.119 1.00 0.30 C ATOM 629 C ASP A 62 75.369 -10.632 -6.660 1.00 0.28 C ATOM 630 O ASP A 62 75.465 -11.685 -6.030 1.00 0.30 O ATOM 631 CB ASP A 62 77.687 -9.964 -6.009 1.00 0.32 C ATOM 632 CG ASP A 62 78.179 -11.398 -5.829 1.00 0.40 C ATOM 633 OD1 ASP A 62 78.218 -12.124 -6.809 1.00 0.81 O ATOM 634 OD2 ASP A 62 78.509 -11.751 -4.709 1.00 1.11 O ATOM 0 H ASP A 62 76.513 -7.838 -6.699 1.00 0.29 H new ATOM 0 HA ASP A 62 76.989 -10.391 -8.023 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.526 -9.313 -6.254 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.263 -9.599 -5.074 1.00 0.32 H new ATOM 639 N SER A 63 74.187 -10.093 -6.968 1.00 0.26 N ATOM 640 CA SER A 63 72.912 -10.738 -6.626 1.00 0.28 C ATOM 641 C SER A 63 72.583 -10.683 -5.128 1.00 0.24 C ATOM 642 O SER A 63 71.503 -11.120 -4.727 1.00 0.26 O ATOM 643 CB SER A 63 72.892 -12.198 -7.091 1.00 0.36 C ATOM 644 OG SER A 63 71.548 -12.660 -7.123 1.00 1.09 O ATOM 0 H SER A 63 74.084 -9.204 -7.458 1.00 0.26 H new ATOM 0 HA SER A 63 72.147 -10.167 -7.152 1.00 0.28 H new ATOM 0 HB2 SER A 63 73.342 -12.283 -8.080 1.00 0.36 H new ATOM 0 HB3 SER A 63 73.485 -12.815 -6.416 1.00 0.36 H new ATOM 0 HG SER A 63 71.073 -12.341 -6.327 1.00 1.09 H new ATOM 650 N ASN A 64 73.489 -10.160 -4.298 1.00 0.20 N ATOM 651 CA ASN A 64 73.206 -10.012 -2.873 1.00 0.18 C ATOM 652 C ASN A 64 72.215 -8.873 -2.658 1.00 0.15 C ATOM 653 O ASN A 64 72.341 -7.816 -3.272 1.00 0.14 O ATOM 654 CB ASN A 64 74.500 -9.716 -2.111 1.00 0.19 C ATOM 655 CG ASN A 64 75.501 -10.846 -2.325 1.00 0.24 C ATOM 656 OD1 ASN A 64 76.673 -10.593 -2.605 1.00 0.85 O ATOM 657 ND2 ASN A 64 75.108 -12.085 -2.206 1.00 0.87 N ATOM 0 H ASN A 64 74.413 -9.836 -4.585 1.00 0.20 H new ATOM 0 HA ASN A 64 72.775 -10.941 -2.500 1.00 0.18 H new ATOM 0 HB2 ASN A 64 74.925 -8.773 -2.453 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.288 -9.603 -1.048 1.00 0.19 H new ATOM 0 HD21 ASN A 64 75.772 -12.846 -2.345 1.00 0.87 H new ATOM 0 HD22 ASN A 64 74.137 -12.292 -1.974 1.00 0.87 H new ATOM 664 N ARG A 65 71.226 -9.088 -1.792 1.00 0.15 N ATOM 665 CA ARG A 65 70.197 -8.076 -1.560 1.00 0.14 C ATOM 666 C ARG A 65 70.289 -7.496 -0.152 1.00 0.12 C ATOM 667 O ARG A 65 70.579 -8.201 0.818 1.00 0.14 O ATOM 668 CB ARG A 65 68.812 -8.698 -1.753 1.00 0.18 C ATOM 669 CG ARG A 65 68.657 -9.166 -3.202 1.00 0.21 C ATOM 670 CD ARG A 65 67.238 -9.693 -3.417 1.00 0.51 C ATOM 671 NE ARG A 65 67.126 -10.328 -4.734 1.00 1.47 N ATOM 672 CZ ARG A 65 65.977 -10.406 -5.423 1.00 2.00 C ATOM 673 NH1 ARG A 65 64.850 -9.915 -4.963 1.00 2.52 N ATOM 674 NH2 ARG A 65 65.980 -10.990 -6.590 1.00 2.51 N ATOM 0 H ARG A 65 71.116 -9.942 -1.246 1.00 0.15 H new ATOM 0 HA ARG A 65 70.355 -7.270 -2.276 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.682 -9.540 -1.073 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.038 -7.970 -1.511 1.00 0.18 H new ATOM 0 HG2 ARG A 65 68.858 -8.341 -3.886 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.384 -9.947 -3.423 1.00 0.21 H new ATOM 0 HD2 ARG A 65 66.987 -10.412 -2.637 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.523 -8.874 -3.338 1.00 0.51 H new ATOM 0 HE ARG A 65 67.966 -10.732 -5.148 1.00 1.47 H new ATOM 0 HH11 ARG A 65 64.828 -9.455 -4.053 1.00 2.52 H new ATOM 0 HH12 ARG A 65 63.996 -9.993 -5.516 1.00 2.52 H new ATOM 0 HH21 ARG A 65 66.846 -11.378 -6.964 1.00 2.51 H new ATOM 0 HH22 ARG A 65 65.116 -11.059 -7.128 1.00 2.51 H new ATOM 688 N TYR A 66 70.012 -6.202 -0.043 1.00 0.10 N ATOM 689 CA TYR A 66 70.004 -5.542 1.255 1.00 0.10 C ATOM 690 C TYR A 66 69.066 -4.338 1.246 1.00 0.09 C ATOM 691 O TYR A 66 68.654 -3.867 0.189 1.00 0.10 O ATOM 692 CB TYR A 66 71.426 -5.121 1.640 1.00 0.10 C ATOM 693 CG TYR A 66 71.985 -3.959 0.847 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.758 -2.646 1.275 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.750 -4.199 -0.301 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.295 -1.571 0.555 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.284 -3.125 -1.022 1.00 0.15 C ATOM 698 CZ TYR A 66 73.057 -1.811 -0.593 1.00 0.15 C ATOM 699 OH TYR A 66 73.589 -0.755 -1.301 1.00 0.19 O ATOM 0 H TYR A 66 69.792 -5.594 -0.832 1.00 0.10 H new ATOM 0 HA TYR A 66 69.636 -6.247 2.001 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.437 -4.859 2.698 1.00 0.10 H new ATOM 0 HB3 TYR A 66 72.089 -5.978 1.517 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.168 -2.461 2.161 1.00 0.09 H new ATOM 0 HD2 TYR A 66 72.928 -5.212 -0.630 1.00 0.12 H new ATOM 0 HE1 TYR A 66 72.121 -0.558 0.886 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.871 -3.309 -1.909 1.00 0.15 H new ATOM 0 HH TYR A 66 72.917 -0.047 -1.386 1.00 0.19 H new ATOM 709 N THR A 67 68.731 -3.849 2.435 1.00 0.09 N ATOM 710 CA THR A 67 67.853 -2.690 2.564 1.00 0.10 C ATOM 711 C THR A 67 68.489 -1.656 3.486 1.00 0.09 C ATOM 712 O THR A 67 69.063 -1.998 4.520 1.00 0.10 O ATOM 713 CB THR A 67 66.497 -3.126 3.125 1.00 0.12 C ATOM 714 OG1 THR A 67 66.033 -4.255 2.401 1.00 0.14 O ATOM 715 CG2 THR A 67 65.484 -1.986 2.987 1.00 0.14 C ATOM 0 H THR A 67 69.053 -4.236 3.322 1.00 0.09 H new ATOM 0 HA THR A 67 67.705 -2.244 1.581 1.00 0.10 H new ATOM 0 HB THR A 67 66.609 -3.381 4.179 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.406 -3.963 1.706 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.522 -2.304 3.388 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.838 -1.116 3.540 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.370 -1.726 1.935 1.00 0.14 H new ATOM 723 N THR A 68 68.389 -0.384 3.110 1.00 0.09 N ATOM 724 CA THR A 68 68.997 0.688 3.899 1.00 0.09 C ATOM 725 C THR A 68 67.991 1.796 4.191 1.00 0.11 C ATOM 726 O THR A 68 67.111 2.081 3.379 1.00 0.14 O ATOM 727 CB THR A 68 70.204 1.260 3.147 1.00 0.10 C ATOM 728 OG1 THR A 68 70.814 2.272 3.936 1.00 0.11 O ATOM 729 CG2 THR A 68 69.762 1.847 1.803 1.00 0.12 C ATOM 0 H THR A 68 67.898 -0.070 2.273 1.00 0.09 H new ATOM 0 HA THR A 68 69.324 0.271 4.851 1.00 0.09 H new ATOM 0 HB THR A 68 70.920 0.460 2.960 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.088 1.894 4.798 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.629 2.250 1.279 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.303 1.065 1.198 1.00 0.12 H new ATOM 0 HG23 THR A 68 69.039 2.644 1.974 1.00 0.12 H new ATOM 737 N TYR A 69 68.131 2.418 5.358 1.00 0.09 N ATOM 738 CA TYR A 69 67.258 3.526 5.736 1.00 0.10 C ATOM 739 C TYR A 69 68.000 4.851 5.598 1.00 0.10 C ATOM 740 O TYR A 69 69.182 4.941 5.933 1.00 0.09 O ATOM 741 CB TYR A 69 66.789 3.350 7.181 1.00 0.12 C ATOM 742 CG TYR A 69 66.003 2.079 7.407 1.00 0.16 C ATOM 743 CD1 TYR A 69 66.666 0.901 7.774 1.00 0.26 C ATOM 744 CD2 TYR A 69 64.612 2.080 7.252 1.00 0.16 C ATOM 745 CE1 TYR A 69 65.938 -0.275 7.984 1.00 0.30 C ATOM 746 CE2 TYR A 69 63.884 0.903 7.463 1.00 0.20 C ATOM 747 CZ TYR A 69 64.547 -0.274 7.829 1.00 0.24 C ATOM 748 OH TYR A 69 63.829 -1.435 8.037 1.00 0.29 O ATOM 0 H TYR A 69 68.836 2.176 6.055 1.00 0.09 H new ATOM 0 HA TYR A 69 66.393 3.531 5.073 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.657 3.353 7.840 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.173 4.204 7.462 1.00 0.12 H new ATOM 0 HD1 TYR A 69 67.739 0.901 7.895 1.00 0.26 H new ATOM 0 HD2 TYR A 69 64.101 2.988 6.970 1.00 0.16 H new ATOM 0 HE1 TYR A 69 66.449 -1.184 8.266 1.00 0.30 H new ATOM 0 HE2 TYR A 69 62.811 0.903 7.343 1.00 0.20 H new ATOM 0 HH TYR A 69 62.876 -1.261 7.889 1.00 0.29 H new ATOM 758 N ILE A 70 67.310 5.875 5.105 1.00 0.12 N ATOM 759 CA ILE A 70 67.939 7.183 4.926 1.00 0.13 C ATOM 760 C ILE A 70 67.666 8.059 6.157 1.00 0.13 C ATOM 761 O ILE A 70 66.497 8.352 6.420 1.00 0.16 O ATOM 762 CB ILE A 70 67.379 7.904 3.690 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.348 6.985 2.459 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.272 9.104 3.374 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.559 7.660 1.333 1.00 0.34 C ATOM 0 H ILE A 70 66.330 5.829 4.826 1.00 0.12 H new ATOM 0 HA ILE A 70 69.009 7.023 4.794 1.00 0.13 H new ATOM 0 HB ILE A 70 66.358 8.214 3.914 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.364 6.771 2.127 1.00 0.18 H new ATOM 0 HG13 ILE A 70 66.889 6.031 2.717 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.885 9.625 2.498 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.282 9.784 4.226 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.286 8.760 3.173 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.538 7.007 0.461 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.539 7.851 1.667 1.00 0.34 H new ATOM 0 HD13 ILE A 70 67.037 8.603 1.068 1.00 0.34 H new ATOM 777 N PRO A 71 68.662 8.493 6.910 1.00 0.13 N ATOM 778 CA PRO A 71 68.405 9.334 8.123 1.00 0.14 C ATOM 779 C PRO A 71 67.591 10.587 7.795 1.00 0.14 C ATOM 780 O PRO A 71 66.685 10.959 8.539 1.00 0.14 O ATOM 781 CB PRO A 71 69.800 9.696 8.657 1.00 0.16 C ATOM 782 CG PRO A 71 70.761 9.348 7.572 1.00 0.18 C ATOM 783 CD PRO A 71 70.107 8.239 6.755 1.00 0.16 C ATOM 0 HA PRO A 71 67.809 8.796 8.860 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.859 10.756 8.905 1.00 0.16 H new ATOM 0 HB3 PRO A 71 70.024 9.142 9.569 1.00 0.16 H new ATOM 0 HG2 PRO A 71 70.973 10.216 6.948 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.712 9.015 7.988 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.411 8.281 5.709 1.00 0.16 H new ATOM 0 HD3 PRO A 71 70.382 7.252 7.128 1.00 0.16 H new ATOM 791 N VAL A 72 67.919 11.230 6.680 1.00 0.16 N ATOM 792 CA VAL A 72 67.164 12.391 6.220 1.00 0.19 C ATOM 793 C VAL A 72 67.064 12.373 4.698 1.00 0.21 C ATOM 794 O VAL A 72 67.942 11.834 4.024 1.00 0.30 O ATOM 795 CB VAL A 72 67.843 13.682 6.684 1.00 0.20 C ATOM 796 CG1 VAL A 72 67.863 13.727 8.213 1.00 1.34 C ATOM 797 CG2 VAL A 72 69.280 13.727 6.158 1.00 1.40 C ATOM 0 H VAL A 72 68.700 10.968 6.079 1.00 0.16 H new ATOM 0 HA VAL A 72 66.161 12.351 6.645 1.00 0.19 H new ATOM 0 HB VAL A 72 67.289 14.538 6.299 1.00 0.20 H new ATOM 0 HG11 VAL A 72 68.347 14.646 8.544 1.00 1.34 H new ATOM 0 HG12 VAL A 72 66.841 13.698 8.591 1.00 1.34 H new ATOM 0 HG13 VAL A 72 68.416 12.869 8.595 1.00 1.34 H new ATOM 0 HG21 VAL A 72 69.760 14.647 6.490 1.00 1.40 H new ATOM 0 HG22 VAL A 72 69.834 12.870 6.540 1.00 1.40 H new ATOM 0 HG23 VAL A 72 69.270 13.696 5.068 1.00 1.40 H new ATOM 807 N GLN A 73 66.006 12.974 4.160 1.00 0.34 N ATOM 808 CA GLN A 73 65.819 12.996 2.713 1.00 0.41 C ATOM 809 C GLN A 73 66.997 13.700 2.046 1.00 0.28 C ATOM 810 O GLN A 73 67.324 14.838 2.384 1.00 0.37 O ATOM 811 CB GLN A 73 64.517 13.721 2.363 1.00 0.66 C ATOM 812 CG GLN A 73 64.247 13.595 0.862 1.00 1.37 C ATOM 813 CD GLN A 73 63.771 12.183 0.535 1.00 1.56 C ATOM 814 OE1 GLN A 73 62.705 11.766 0.986 1.00 1.56 O ATOM 815 NE2 GLN A 73 64.504 11.418 -0.227 1.00 2.32 N ATOM 0 H GLN A 73 65.276 13.445 4.694 1.00 0.34 H new ATOM 0 HA GLN A 73 65.764 11.970 2.350 1.00 0.41 H new ATOM 0 HB2 GLN A 73 63.688 13.295 2.929 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.587 14.772 2.643 1.00 0.66 H new ATOM 0 HG2 GLN A 73 63.494 14.321 0.557 1.00 1.37 H new ATOM 0 HG3 GLN A 73 65.154 13.821 0.301 1.00 1.37 H new ATOM 0 HE21 GLN A 73 65.387 11.766 -0.600 1.00 2.32 H new ATOM 0 HE22 GLN A 73 64.193 10.472 -0.450 1.00 2.32 H new ATOM 824 N ASP A 74 67.630 13.015 1.097 1.00 0.27 N ATOM 825 CA ASP A 74 68.796 13.563 0.408 1.00 0.39 C ATOM 826 C ASP A 74 68.522 13.696 -1.095 1.00 0.34 C ATOM 827 O ASP A 74 68.774 12.753 -1.848 1.00 0.32 O ATOM 828 CB ASP A 74 69.996 12.638 0.642 1.00 0.60 C ATOM 829 CG ASP A 74 71.295 13.436 0.626 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.475 14.223 -0.289 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.092 13.246 1.531 1.00 1.61 O ATOM 0 H ASP A 74 67.356 12.082 0.788 1.00 0.27 H new ATOM 0 HA ASP A 74 69.012 14.555 0.804 1.00 0.39 H new ATOM 0 HB2 ASP A 74 69.888 12.127 1.599 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.025 11.868 -0.129 1.00 0.60 H new ATOM 836 N PRO A 75 68.006 14.818 -1.555 1.00 0.36 N ATOM 837 CA PRO A 75 67.763 15.021 -3.020 1.00 0.36 C ATOM 838 C PRO A 75 69.043 14.879 -3.844 1.00 0.29 C ATOM 839 O PRO A 75 69.003 14.467 -5.003 1.00 0.30 O ATOM 840 CB PRO A 75 67.218 16.449 -3.115 1.00 0.47 C ATOM 841 CG PRO A 75 66.655 16.731 -1.765 1.00 0.53 C ATOM 842 CD PRO A 75 67.574 16.004 -0.789 1.00 0.45 C ATOM 0 HA PRO A 75 67.079 14.273 -3.420 1.00 0.36 H new ATOM 0 HB2 PRO A 75 68.006 17.157 -3.371 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.453 16.530 -3.888 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.634 17.802 -1.563 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.629 16.371 -1.683 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.421 16.624 -0.495 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.051 15.725 0.125 1.00 0.45 H new ATOM 850 N LYS A 76 70.175 15.225 -3.238 1.00 0.26 N ATOM 851 CA LYS A 76 71.465 15.112 -3.915 1.00 0.26 C ATOM 852 C LYS A 76 71.792 13.658 -4.267 1.00 0.22 C ATOM 853 O LYS A 76 72.449 13.390 -5.274 1.00 0.22 O ATOM 854 CB LYS A 76 72.573 15.694 -3.034 1.00 0.28 C ATOM 855 CG LYS A 76 73.890 15.724 -3.814 1.00 0.36 C ATOM 856 CD LYS A 76 75.011 16.231 -2.905 1.00 0.82 C ATOM 857 CE LYS A 76 76.291 16.413 -3.724 1.00 0.97 C ATOM 858 NZ LYS A 76 76.228 17.706 -4.462 1.00 1.84 N ATOM 0 H LYS A 76 70.227 15.584 -2.285 1.00 0.26 H new ATOM 0 HA LYS A 76 71.402 15.677 -4.845 1.00 0.26 H new ATOM 0 HB2 LYS A 76 72.305 16.701 -2.714 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.687 15.093 -2.132 1.00 0.28 H new ATOM 0 HG2 LYS A 76 74.129 14.726 -4.182 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.794 16.371 -4.686 1.00 0.36 H new ATOM 0 HD2 LYS A 76 74.722 17.177 -2.447 1.00 0.82 H new ATOM 0 HD3 LYS A 76 75.183 15.524 -2.094 1.00 0.82 H new ATOM 0 HE2 LYS A 76 77.161 16.399 -3.067 1.00 0.97 H new ATOM 0 HE3 LYS A 76 76.407 15.587 -4.425 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 77.125 17.863 -4.965 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 75.447 17.677 -5.148 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 76.068 18.483 -3.789 1.00 1.84 H new ATOM 872 N LEU A 77 71.326 12.718 -3.448 1.00 0.20 N ATOM 873 CA LEU A 77 71.644 11.310 -3.662 1.00 0.20 C ATOM 874 C LEU A 77 71.214 10.862 -5.056 1.00 0.19 C ATOM 875 O LEU A 77 71.916 10.092 -5.708 1.00 0.19 O ATOM 876 CB LEU A 77 70.944 10.451 -2.606 1.00 0.23 C ATOM 877 CG LEU A 77 71.395 8.995 -2.740 1.00 0.25 C ATOM 878 CD1 LEU A 77 72.850 8.869 -2.285 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.510 8.106 -1.863 1.00 0.27 C ATOM 0 H LEU A 77 70.733 12.903 -2.639 1.00 0.20 H new ATOM 0 HA LEU A 77 72.723 11.186 -3.575 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.177 10.823 -1.608 1.00 0.23 H new ATOM 0 HB3 LEU A 77 69.863 10.519 -2.727 1.00 0.23 H new ATOM 0 HG LEU A 77 71.310 8.682 -3.781 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.172 7.832 -2.380 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.482 9.504 -2.906 1.00 0.26 H new ATOM 0 HD13 LEU A 77 72.934 9.181 -1.244 1.00 0.26 H new ATOM 0 HD21 LEU A 77 70.830 7.068 -1.957 1.00 0.27 H new ATOM 0 HD22 LEU A 77 70.597 8.419 -0.823 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.472 8.196 -2.184 1.00 0.27 H new ATOM 891 N LEU A 78 70.073 11.365 -5.521 1.00 0.20 N ATOM 892 CA LEU A 78 69.569 10.983 -6.834 1.00 0.24 C ATOM 893 C LEU A 78 70.586 11.343 -7.912 1.00 0.21 C ATOM 894 O LEU A 78 70.916 10.526 -8.773 1.00 0.22 O ATOM 895 CB LEU A 78 68.246 11.702 -7.117 1.00 0.31 C ATOM 896 CG LEU A 78 67.224 11.357 -6.031 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.944 12.162 -6.263 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.893 9.862 -6.090 1.00 0.47 C ATOM 0 H LEU A 78 69.488 12.029 -5.015 1.00 0.20 H new ATOM 0 HA LEU A 78 69.403 9.906 -6.844 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.407 12.780 -7.148 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.864 11.408 -8.095 1.00 0.31 H new ATOM 0 HG LEU A 78 67.642 11.600 -5.054 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.215 11.917 -5.490 1.00 0.45 H new ATOM 0 HD12 LEU A 78 66.172 13.227 -6.223 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.532 11.916 -7.242 1.00 0.45 H new ATOM 0 HD21 LEU A 78 66.165 9.620 -5.316 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.477 9.620 -7.068 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.801 9.282 -5.929 1.00 0.47 H new ATOM 910 N ASP A 79 71.120 12.556 -7.829 1.00 0.20 N ATOM 911 CA ASP A 79 72.089 13.016 -8.818 1.00 0.23 C ATOM 912 C ASP A 79 73.314 12.109 -8.834 1.00 0.22 C ATOM 913 O ASP A 79 73.831 11.768 -9.898 1.00 0.25 O ATOM 914 CB ASP A 79 72.515 14.454 -8.505 1.00 0.24 C ATOM 915 CG ASP A 79 71.327 15.404 -8.634 1.00 0.87 C ATOM 916 OD1 ASP A 79 70.457 15.139 -9.449 1.00 1.83 O ATOM 917 OD2 ASP A 79 71.303 16.388 -7.912 1.00 0.84 O ATOM 0 H ASP A 79 70.902 13.232 -7.097 1.00 0.20 H new ATOM 0 HA ASP A 79 71.618 12.984 -9.801 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.923 14.507 -7.495 1.00 0.24 H new ATOM 0 HB3 ASP A 79 73.309 14.761 -9.186 1.00 0.24 H new ATOM 922 N ASN A 80 73.761 11.700 -7.651 1.00 0.20 N ATOM 923 CA ASN A 80 74.930 10.832 -7.552 1.00 0.22 C ATOM 924 C ASN A 80 74.690 9.516 -8.289 1.00 0.23 C ATOM 925 O ASN A 80 75.517 9.084 -9.092 1.00 0.26 O ATOM 926 CB ASN A 80 75.236 10.544 -6.082 1.00 0.22 C ATOM 927 CG ASN A 80 76.595 9.864 -5.957 1.00 0.27 C ATOM 928 OD1 ASN A 80 76.668 8.660 -5.711 1.00 0.64 O ATOM 929 ND2 ASN A 80 77.684 10.567 -6.114 1.00 0.66 N ATOM 0 H ASN A 80 73.338 11.951 -6.757 1.00 0.20 H new ATOM 0 HA ASN A 80 75.777 11.341 -8.012 1.00 0.22 H new ATOM 0 HB2 ASN A 80 75.231 11.473 -5.512 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.460 9.906 -5.659 1.00 0.22 H new ATOM 0 HD21 ASN A 80 78.597 10.119 -6.033 1.00 0.66 H new ATOM 0 HD22 ASN A 80 77.622 11.565 -6.318 1.00 0.66 H new ATOM 936 N LEU A 81 73.541 8.895 -8.040 1.00 0.20 N ATOM 937 CA LEU A 81 73.227 7.617 -8.672 1.00 0.21 C ATOM 938 C LEU A 81 73.248 7.734 -10.190 1.00 0.24 C ATOM 939 O LEU A 81 73.662 6.799 -10.874 1.00 0.27 O ATOM 940 CB LEU A 81 71.847 7.133 -8.217 1.00 0.20 C ATOM 941 CG LEU A 81 71.833 6.946 -6.699 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.415 6.604 -6.241 1.00 0.19 C ATOM 943 CD2 LEU A 81 72.774 5.802 -6.314 1.00 0.24 C ATOM 0 H LEU A 81 72.819 9.250 -7.413 1.00 0.20 H new ATOM 0 HA LEU A 81 73.988 6.897 -8.370 1.00 0.21 H new ATOM 0 HB2 LEU A 81 71.085 7.855 -8.510 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.602 6.192 -8.710 1.00 0.20 H new ATOM 0 HG LEU A 81 72.163 7.868 -6.220 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.404 6.471 -5.159 1.00 0.19 H new ATOM 0 HD12 LEU A 81 69.739 7.415 -6.513 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.089 5.683 -6.723 1.00 0.19 H new ATOM 0 HD21 LEU A 81 72.763 5.670 -5.232 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.444 4.881 -6.795 1.00 0.24 H new ATOM 0 HD23 LEU A 81 73.787 6.039 -6.640 1.00 0.24 H new ATOM 955 N LEU A 82 72.801 8.873 -10.717 1.00 0.25 N ATOM 956 CA LEU A 82 72.812 9.071 -12.164 1.00 0.29 C ATOM 957 C LEU A 82 74.240 9.137 -12.697 1.00 0.32 C ATOM 958 O LEU A 82 74.557 8.500 -13.700 1.00 0.36 O ATOM 959 CB LEU A 82 72.053 10.347 -12.539 1.00 0.30 C ATOM 960 CG LEU A 82 70.601 10.249 -12.062 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.886 11.574 -12.335 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.885 9.128 -12.818 1.00 0.32 C ATOM 0 H LEU A 82 72.434 9.657 -10.177 1.00 0.25 H new ATOM 0 HA LEU A 82 72.313 8.217 -12.621 1.00 0.29 H new ATOM 0 HB2 LEU A 82 72.536 11.214 -12.087 1.00 0.30 H new ATOM 0 HB3 LEU A 82 72.081 10.493 -13.619 1.00 0.30 H new ATOM 0 HG LEU A 82 70.587 10.035 -10.993 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.852 11.506 -11.996 1.00 0.32 H new ATOM 0 HD12 LEU A 82 70.392 12.377 -11.799 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.904 11.784 -13.404 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.852 9.061 -12.476 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.901 9.342 -13.887 1.00 0.32 H new ATOM 0 HD23 LEU A 82 70.392 8.181 -12.630 1.00 0.32 H new ATOM 974 N THR A 83 75.114 9.865 -12.006 1.00 0.32 N ATOM 975 CA THR A 83 76.514 9.949 -12.421 1.00 0.36 C ATOM 976 C THR A 83 77.183 8.571 -12.435 1.00 0.37 C ATOM 977 O THR A 83 78.058 8.308 -13.260 1.00 0.41 O ATOM 978 CB THR A 83 77.279 10.876 -11.472 1.00 0.36 C ATOM 979 OG1 THR A 83 76.603 12.123 -11.387 1.00 0.40 O ATOM 980 CG2 THR A 83 78.697 11.101 -12.001 1.00 0.32 C ATOM 0 H THR A 83 74.884 10.399 -11.168 1.00 0.32 H new ATOM 0 HA THR A 83 76.538 10.348 -13.435 1.00 0.36 H new ATOM 0 HB THR A 83 77.332 10.419 -10.484 1.00 0.36 H new ATOM 0 HG1 THR A 83 77.089 12.718 -10.779 1.00 0.40 H new ATOM 0 HG21 THR A 83 79.238 11.761 -11.323 1.00 0.32 H new ATOM 0 HG22 THR A 83 79.216 10.145 -12.068 1.00 0.32 H new ATOM 0 HG23 THR A 83 78.648 11.557 -12.990 1.00 0.32 H new ATOM 988 N LYS A 84 76.768 7.698 -11.522 1.00 0.34 N ATOM 989 CA LYS A 84 77.310 6.339 -11.450 1.00 0.36 C ATOM 990 C LYS A 84 76.681 5.378 -12.471 1.00 0.36 C ATOM 991 O LYS A 84 77.066 4.210 -12.524 1.00 0.37 O ATOM 992 CB LYS A 84 77.134 5.773 -10.038 1.00 0.35 C ATOM 993 CG LYS A 84 77.782 6.702 -9.007 1.00 0.38 C ATOM 994 CD LYS A 84 79.293 6.772 -9.237 1.00 1.08 C ATOM 995 CE LYS A 84 79.949 7.532 -8.083 1.00 1.07 C ATOM 996 NZ LYS A 84 79.816 8.997 -8.314 1.00 2.15 N ATOM 0 H LYS A 84 76.058 7.905 -10.820 1.00 0.34 H new ATOM 0 HA LYS A 84 78.369 6.419 -11.697 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.073 5.656 -9.816 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.584 4.782 -9.978 1.00 0.35 H new ATOM 0 HG2 LYS A 84 77.349 7.699 -9.082 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.576 6.340 -8.000 1.00 0.38 H new ATOM 0 HD2 LYS A 84 79.708 5.767 -9.307 1.00 1.08 H new ATOM 0 HD3 LYS A 84 79.505 7.271 -10.183 1.00 1.08 H new ATOM 0 HE2 LYS A 84 79.478 7.258 -7.139 1.00 1.07 H new ATOM 0 HE3 LYS A 84 81.002 7.259 -8.006 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 80.262 9.514 -7.530 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 80.284 9.252 -9.207 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 78.809 9.250 -8.367 1.00 2.15 H new ATOM 1010 N ASN A 85 75.713 5.843 -13.262 1.00 0.35 N ATOM 1011 CA ASN A 85 75.016 4.980 -14.211 1.00 0.36 C ATOM 1012 C ASN A 85 74.313 3.835 -13.483 1.00 0.33 C ATOM 1013 O ASN A 85 74.310 2.692 -13.945 1.00 0.35 O ATOM 1014 CB ASN A 85 76.001 4.427 -15.247 1.00 0.42 C ATOM 1015 CG ASN A 85 76.726 5.575 -15.939 1.00 0.43 C ATOM 1016 OD1 ASN A 85 76.111 6.588 -16.275 1.00 0.85 O ATOM 1017 ND2 ASN A 85 78.005 5.478 -16.176 1.00 0.94 N ATOM 0 H ASN A 85 75.395 6.812 -13.263 1.00 0.35 H new ATOM 0 HA ASN A 85 74.261 5.574 -14.726 1.00 0.36 H new ATOM 0 HB2 ASN A 85 76.723 3.770 -14.761 1.00 0.42 H new ATOM 0 HB3 ASN A 85 75.468 3.826 -15.983 1.00 0.42 H new ATOM 0 HD21 ASN A 85 78.497 6.242 -16.640 1.00 0.94 H new ATOM 0 HD22 ASN A 85 78.513 4.639 -15.897 1.00 0.94 H new ATOM 1024 N VAL A 86 73.707 4.149 -12.341 1.00 0.30 N ATOM 1025 CA VAL A 86 72.958 3.152 -11.583 1.00 0.26 C ATOM 1026 C VAL A 86 71.467 3.291 -11.877 1.00 0.23 C ATOM 1027 O VAL A 86 70.945 4.404 -11.945 1.00 0.26 O ATOM 1028 CB VAL A 86 73.213 3.333 -10.080 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.487 2.240 -9.291 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.715 3.232 -9.796 1.00 0.30 C ATOM 0 H VAL A 86 73.720 5.079 -11.923 1.00 0.30 H new ATOM 0 HA VAL A 86 73.290 2.157 -11.881 1.00 0.26 H new ATOM 0 HB VAL A 86 72.842 4.312 -9.776 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.673 2.376 -8.226 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.416 2.303 -9.483 1.00 0.24 H new ATOM 0 HG13 VAL A 86 72.854 1.262 -9.602 1.00 0.24 H new ATOM 0 HG21 VAL A 86 74.893 3.361 -8.728 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.080 2.254 -10.109 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.243 4.010 -10.348 1.00 0.30 H new ATOM 1040 N LYS A 87 70.787 2.161 -12.050 1.00 0.21 N ATOM 1041 CA LYS A 87 69.363 2.188 -12.364 1.00 0.23 C ATOM 1042 C LYS A 87 68.569 2.693 -11.165 1.00 0.21 C ATOM 1043 O LYS A 87 68.794 2.258 -10.037 1.00 0.23 O ATOM 1044 CB LYS A 87 68.882 0.788 -12.749 1.00 0.24 C ATOM 1045 CG LYS A 87 67.431 0.860 -13.228 1.00 0.30 C ATOM 1046 CD LYS A 87 66.920 -0.549 -13.533 1.00 0.86 C ATOM 1047 CE LYS A 87 65.526 -0.465 -14.157 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.651 -0.194 -15.618 1.00 1.92 N ATOM 0 H LYS A 87 71.192 1.228 -11.979 1.00 0.21 H new ATOM 0 HA LYS A 87 69.205 2.863 -13.205 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.516 0.378 -13.535 1.00 0.24 H new ATOM 0 HB3 LYS A 87 68.961 0.117 -11.894 1.00 0.24 H new ATOM 0 HG2 LYS A 87 66.808 1.326 -12.464 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.362 1.483 -14.119 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.604 -1.056 -14.214 1.00 0.86 H new ATOM 0 HD3 LYS A 87 66.885 -1.140 -12.618 1.00 0.86 H new ATOM 0 HE2 LYS A 87 64.986 -1.398 -13.994 1.00 1.03 H new ATOM 0 HE3 LYS A 87 64.948 0.325 -13.678 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.703 -0.137 -16.043 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 66.150 0.707 -15.763 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 66.187 -0.963 -16.069 1.00 1.92 H new ATOM 1062 N VAL A 88 67.614 3.586 -11.413 1.00 0.22 N ATOM 1063 CA VAL A 88 66.803 4.150 -10.336 1.00 0.20 C ATOM 1064 C VAL A 88 65.322 3.918 -10.621 1.00 0.21 C ATOM 1065 O VAL A 88 64.841 4.179 -11.724 1.00 0.25 O ATOM 1066 CB VAL A 88 67.082 5.652 -10.192 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.295 6.218 -9.006 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.578 5.874 -9.946 1.00 0.26 C ATOM 0 H VAL A 88 67.383 3.933 -12.344 1.00 0.22 H new ATOM 0 HA VAL A 88 67.066 3.654 -9.402 1.00 0.20 H new ATOM 0 HB VAL A 88 66.776 6.158 -11.108 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.498 7.285 -8.910 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.228 6.065 -9.171 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.598 5.707 -8.092 1.00 0.24 H new ATOM 0 HG21 VAL A 88 68.776 6.941 -9.844 1.00 0.26 H new ATOM 0 HG22 VAL A 88 68.877 5.361 -9.032 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.148 5.478 -10.787 1.00 0.26 H new ATOM 1078 N VAL A 89 64.606 3.424 -9.614 1.00 0.19 N ATOM 1079 CA VAL A 89 63.183 3.121 -9.765 1.00 0.22 C ATOM 1080 C VAL A 89 62.368 3.891 -8.731 1.00 0.22 C ATOM 1081 O VAL A 89 62.730 3.928 -7.558 1.00 0.19 O ATOM 1082 CB VAL A 89 62.921 1.622 -9.563 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.464 1.310 -9.915 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.846 0.783 -10.451 1.00 0.30 C ATOM 0 H VAL A 89 64.985 3.225 -8.688 1.00 0.19 H new ATOM 0 HA VAL A 89 62.887 3.413 -10.773 1.00 0.22 H new ATOM 0 HB VAL A 89 63.117 1.372 -8.520 1.00 0.24 H new ATOM 0 HG11 VAL A 89 61.275 0.246 -9.772 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.802 1.886 -9.268 1.00 0.21 H new ATOM 0 HG13 VAL A 89 61.276 1.576 -10.955 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.642 -0.276 -10.291 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.670 1.032 -11.497 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.885 0.995 -10.197 1.00 0.30 H new ATOM 1094 N GLY A 90 61.265 4.491 -9.165 1.00 0.27 N ATOM 1095 CA GLY A 90 60.361 5.159 -8.234 1.00 0.30 C ATOM 1096 C GLY A 90 59.225 4.222 -7.840 1.00 0.50 C ATOM 1097 O GLY A 90 58.569 3.643 -8.707 1.00 0.73 O ATOM 0 H GLY A 90 60.977 4.529 -10.143 1.00 0.27 H new ATOM 0 HA2 GLY A 90 60.909 5.472 -7.345 1.00 0.30 H new ATOM 0 HA3 GLY A 90 59.956 6.061 -8.693 1.00 0.30 H new