USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 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= 0.0817 K(o=-0.003,f=-7.4!) USER MOD Set 1.2: A 84 LYS NZ :NH3+ -167:sc= -0.0847 (180deg=-1.54) USER MOD Set 2.1: A 57 ASN : amide:sc= 0.53 K(o=1.1,f=-0.27) USER MOD Set 2.2: A 67 THR OG1 : rot -92:sc= 0.577 USER MOD Single : A 31 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0245) USER MOD Single : A 34 TYR OH : rot 131:sc= 0.144 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= -0.306 X(o=-0.31,f=0) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.237 F(o=-0.77,f=-0.24) USER MOD Single : A 43 ASN : amide:sc=-0.00474 K(o=-0.0047,f=-1.3) USER MOD Single : A 45 GLN : amide:sc= 0.08 X(o=0.08,f=-0.17) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) 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 61 LYS NZ :NH3+ -136:sc= 0.111 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 66 TYR OH : rot -42:sc= -2.08! USER MOD Single : A 68 THR OG1 : rot 56:sc= 0.593 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 THR OG1 : rot 76:sc= 0.191 USER MOD Single : A 85 ASN : amide:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.122) USER MOD ----------------------------------------------------------------- ATOM 88 N ARG A 30 69.764 -8.053 4.067 1.00 0.19 N ATOM 89 CA ARG A 30 70.587 -7.634 5.197 1.00 0.19 C ATOM 90 C ARG A 30 70.320 -6.168 5.528 1.00 0.15 C ATOM 91 O ARG A 30 70.007 -5.384 4.635 1.00 0.13 O ATOM 92 CB ARG A 30 72.068 -7.830 4.871 1.00 0.21 C ATOM 93 CG ARG A 30 72.346 -9.318 4.651 1.00 0.59 C ATOM 94 CD ARG A 30 73.842 -9.535 4.425 1.00 0.95 C ATOM 95 NE ARG A 30 74.096 -10.919 4.011 1.00 1.70 N ATOM 96 CZ ARG A 30 75.317 -11.472 3.986 1.00 2.16 C ATOM 97 NH1 ARG A 30 76.393 -10.810 4.335 1.00 2.37 N ATOM 98 NH2 ARG A 30 75.438 -12.713 3.600 1.00 2.74 N ATOM 0 HA ARG A 30 70.329 -8.246 6.062 1.00 0.19 H new ATOM 0 HB2 ARG A 30 72.334 -7.263 3.979 1.00 0.21 H new ATOM 0 HB3 ARG A 30 72.685 -7.450 5.685 1.00 0.21 H new ATOM 0 HG2 ARG A 30 72.012 -9.892 5.515 1.00 0.59 H new ATOM 0 HG3 ARG A 30 71.782 -9.680 3.791 1.00 0.59 H new ATOM 0 HD2 ARG A 30 74.206 -8.847 3.662 1.00 0.95 H new ATOM 0 HD3 ARG A 30 74.391 -9.315 5.340 1.00 0.95 H new ATOM 0 HE ARG A 30 73.301 -11.491 3.727 1.00 1.70 H new ATOM 0 HH11 ARG A 30 76.318 -9.839 4.639 1.00 2.37 H new ATOM 0 HH12 ARG A 30 77.305 -11.266 4.303 1.00 2.37 H new ATOM 0 HH21 ARG A 30 74.612 -13.244 3.324 1.00 2.74 H new ATOM 0 HH22 ARG A 30 76.359 -13.152 3.574 1.00 2.74 H new ATOM 112 N LYS A 31 70.398 -5.807 6.807 1.00 0.15 N ATOM 113 CA LYS A 31 70.228 -4.408 7.196 1.00 0.13 C ATOM 114 C LYS A 31 71.518 -3.633 6.941 1.00 0.11 C ATOM 115 O LYS A 31 72.609 -4.113 7.252 1.00 0.13 O ATOM 116 CB LYS A 31 69.837 -4.307 8.671 1.00 0.16 C ATOM 117 CG LYS A 31 68.467 -4.955 8.880 1.00 0.92 C ATOM 118 CD LYS A 31 68.023 -4.757 10.330 1.00 0.91 C ATOM 119 CE LYS A 31 66.711 -5.506 10.569 1.00 1.87 C ATOM 120 NZ LYS A 31 65.587 -4.750 9.947 1.00 2.29 N ATOM 0 H LYS A 31 70.574 -6.450 7.579 1.00 0.15 H new ATOM 0 HA LYS A 31 69.429 -3.974 6.595 1.00 0.13 H new ATOM 0 HB2 LYS A 31 70.584 -4.802 9.291 1.00 0.16 H new ATOM 0 HB3 LYS A 31 69.808 -3.262 8.980 1.00 0.16 H new ATOM 0 HG2 LYS A 31 67.737 -4.513 8.202 1.00 0.92 H new ATOM 0 HG3 LYS A 31 68.517 -6.018 8.646 1.00 0.92 H new ATOM 0 HD2 LYS A 31 68.792 -5.123 11.010 1.00 0.91 H new ATOM 0 HD3 LYS A 31 67.891 -3.695 10.539 1.00 0.91 H new ATOM 0 HE2 LYS A 31 66.769 -6.508 10.143 1.00 1.87 H new ATOM 0 HE3 LYS A 31 66.537 -5.624 11.639 1.00 1.87 H new ATOM 0 HZ1 LYS A 31 64.686 -5.213 10.181 1.00 2.29 H new ATOM 0 HZ2 LYS A 31 65.580 -3.776 10.311 1.00 2.29 H new ATOM 0 HZ3 LYS A 31 65.710 -4.733 8.914 1.00 2.29 H new ATOM 134 N VAL A 32 71.391 -2.435 6.375 1.00 0.09 N ATOM 135 CA VAL A 32 72.565 -1.612 6.076 1.00 0.09 C ATOM 136 C VAL A 32 72.341 -0.155 6.485 1.00 0.08 C ATOM 137 O VAL A 32 71.293 0.430 6.213 1.00 0.08 O ATOM 138 CB VAL A 32 72.891 -1.695 4.577 1.00 0.10 C ATOM 139 CG1 VAL A 32 74.164 -0.902 4.263 1.00 0.12 C ATOM 140 CG2 VAL A 32 73.119 -3.158 4.186 1.00 0.11 C ATOM 0 H VAL A 32 70.499 -2.014 6.116 1.00 0.09 H new ATOM 0 HA VAL A 32 73.406 -1.997 6.653 1.00 0.09 H new ATOM 0 HB VAL A 32 72.055 -1.277 4.016 1.00 0.10 H new ATOM 0 HG11 VAL A 32 74.382 -0.971 3.197 1.00 0.12 H new ATOM 0 HG12 VAL A 32 74.019 0.143 4.537 1.00 0.12 H new ATOM 0 HG13 VAL A 32 74.998 -1.314 4.831 1.00 0.12 H new ATOM 0 HG21 VAL A 32 73.350 -3.219 3.123 1.00 0.11 H new ATOM 0 HG22 VAL A 32 73.951 -3.563 4.762 1.00 0.11 H new ATOM 0 HG23 VAL A 32 72.218 -3.735 4.395 1.00 0.11 H new ATOM 150 N ASP A 33 73.349 0.412 7.141 1.00 0.09 N ATOM 151 CA ASP A 33 73.335 1.820 7.530 1.00 0.08 C ATOM 152 C ASP A 33 73.590 2.717 6.319 1.00 0.08 C ATOM 153 O ASP A 33 74.308 2.337 5.395 1.00 0.10 O ATOM 154 CB ASP A 33 74.409 2.061 8.596 1.00 0.11 C ATOM 155 CG ASP A 33 74.086 1.278 9.866 1.00 0.74 C ATOM 156 OD1 ASP A 33 72.914 1.080 10.144 1.00 1.59 O ATOM 157 OD2 ASP A 33 75.020 0.885 10.546 1.00 0.47 O ATOM 0 H ASP A 33 74.194 -0.087 7.417 1.00 0.09 H new ATOM 0 HA ASP A 33 72.354 2.066 7.936 1.00 0.08 H new ATOM 0 HB2 ASP A 33 75.384 1.759 8.213 1.00 0.11 H new ATOM 0 HB3 ASP A 33 74.472 3.125 8.824 1.00 0.11 H new ATOM 162 N TYR A 34 73.007 3.916 6.321 1.00 0.08 N ATOM 163 CA TYR A 34 73.193 4.852 5.212 1.00 0.09 C ATOM 164 C TYR A 34 74.680 5.083 4.927 1.00 0.11 C ATOM 165 O TYR A 34 75.084 5.170 3.768 1.00 0.13 O ATOM 166 CB TYR A 34 72.503 6.183 5.546 1.00 0.10 C ATOM 167 CG TYR A 34 72.728 7.283 4.529 1.00 0.15 C ATOM 168 CD1 TYR A 34 72.685 6.997 3.160 1.00 0.19 C ATOM 169 CD2 TYR A 34 73.001 8.588 4.961 1.00 0.18 C ATOM 170 CE1 TYR A 34 72.915 8.014 2.224 1.00 0.24 C ATOM 171 CE2 TYR A 34 73.225 9.605 4.023 1.00 0.24 C ATOM 172 CZ TYR A 34 73.182 9.318 2.654 1.00 0.27 C ATOM 173 OH TYR A 34 73.422 10.311 1.725 1.00 0.32 O ATOM 0 H TYR A 34 72.407 4.260 7.071 1.00 0.08 H new ATOM 0 HA TYR A 34 72.745 4.423 4.316 1.00 0.09 H new ATOM 0 HB2 TYR A 34 71.431 6.008 5.641 1.00 0.10 H new ATOM 0 HB3 TYR A 34 72.857 6.527 6.518 1.00 0.10 H new ATOM 0 HD1 TYR A 34 72.474 5.992 2.825 1.00 0.19 H new ATOM 0 HD2 TYR A 34 73.039 8.810 6.017 1.00 0.18 H new ATOM 0 HE1 TYR A 34 72.886 7.790 1.168 1.00 0.24 H new ATOM 0 HE2 TYR A 34 73.431 10.611 4.357 1.00 0.24 H new ATOM 0 HH TYR A 34 72.866 11.091 1.929 1.00 0.32 H new ATOM 183 N SER A 35 75.496 5.143 5.976 1.00 0.13 N ATOM 184 CA SER A 35 76.926 5.382 5.798 1.00 0.16 C ATOM 185 C SER A 35 77.545 4.292 4.927 1.00 0.16 C ATOM 186 O SER A 35 78.283 4.573 3.980 1.00 0.17 O ATOM 187 CB SER A 35 77.622 5.404 7.159 1.00 0.18 C ATOM 188 OG SER A 35 78.971 5.819 6.986 1.00 1.24 O ATOM 0 H SER A 35 75.198 5.031 6.945 1.00 0.13 H new ATOM 0 HA SER A 35 77.058 6.345 5.305 1.00 0.16 H new ATOM 0 HB2 SER A 35 77.104 6.084 7.835 1.00 0.18 H new ATOM 0 HB3 SER A 35 77.589 4.414 7.614 1.00 0.18 H new ATOM 0 HG SER A 35 79.422 5.836 7.856 1.00 1.24 H new ATOM 194 N THR A 36 77.202 3.044 5.225 1.00 0.15 N ATOM 195 CA THR A 36 77.766 1.918 4.490 1.00 0.16 C ATOM 196 C THR A 36 77.344 1.973 3.024 1.00 0.15 C ATOM 197 O THR A 36 78.149 1.716 2.127 1.00 0.17 O ATOM 198 CB THR A 36 77.321 0.596 5.120 1.00 0.16 C ATOM 199 OG1 THR A 36 77.659 0.596 6.499 1.00 0.18 O ATOM 200 CG2 THR A 36 78.021 -0.571 4.420 1.00 0.18 C ATOM 0 H THR A 36 76.544 2.788 5.961 1.00 0.15 H new ATOM 0 HA THR A 36 78.853 1.981 4.541 1.00 0.16 H new ATOM 0 HB THR A 36 76.242 0.485 5.008 1.00 0.16 H new ATOM 0 HG1 THR A 36 77.374 -0.249 6.906 1.00 0.18 H new ATOM 0 HG21 THR A 36 77.702 -1.510 4.871 1.00 0.18 H new ATOM 0 HG22 THR A 36 77.760 -0.570 3.362 1.00 0.18 H new ATOM 0 HG23 THR A 36 79.100 -0.465 4.528 1.00 0.18 H new ATOM 208 N PHE A 37 76.087 2.334 2.779 1.00 0.13 N ATOM 209 CA PHE A 37 75.592 2.435 1.411 1.00 0.14 C ATOM 210 C PHE A 37 76.417 3.436 0.605 1.00 0.16 C ATOM 211 O PHE A 37 76.769 3.164 -0.541 1.00 0.17 O ATOM 212 CB PHE A 37 74.118 2.859 1.421 1.00 0.14 C ATOM 213 CG PHE A 37 73.527 3.061 0.042 1.00 0.17 C ATOM 214 CD1 PHE A 37 72.931 1.992 -0.637 1.00 0.33 C ATOM 215 CD2 PHE A 37 73.591 4.324 -0.562 1.00 0.17 C ATOM 216 CE1 PHE A 37 72.397 2.188 -1.917 1.00 0.37 C ATOM 217 CE2 PHE A 37 73.058 4.517 -1.841 1.00 0.18 C ATOM 218 CZ PHE A 37 72.460 3.450 -2.519 1.00 0.25 C ATOM 0 H PHE A 37 75.401 2.559 3.500 1.00 0.13 H new ATOM 0 HA PHE A 37 75.684 1.457 0.938 1.00 0.14 H new ATOM 0 HB2 PHE A 37 73.536 2.102 1.947 1.00 0.14 H new ATOM 0 HB3 PHE A 37 74.021 3.786 1.986 1.00 0.14 H new ATOM 0 HD1 PHE A 37 72.883 1.017 -0.175 1.00 0.33 H new ATOM 0 HD2 PHE A 37 74.052 5.149 -0.040 1.00 0.17 H new ATOM 0 HE1 PHE A 37 71.936 1.364 -2.440 1.00 0.37 H new ATOM 0 HE2 PHE A 37 73.108 5.491 -2.305 1.00 0.18 H new ATOM 0 HZ PHE A 37 72.047 3.600 -3.506 1.00 0.25 H new ATOM 228 N LEU A 38 76.748 4.574 1.209 1.00 0.17 N ATOM 229 CA LEU A 38 77.496 5.604 0.496 1.00 0.21 C ATOM 230 C LEU A 38 78.849 5.073 0.039 1.00 0.23 C ATOM 231 O LEU A 38 79.277 5.335 -1.085 1.00 0.25 O ATOM 232 CB LEU A 38 77.699 6.821 1.399 1.00 0.22 C ATOM 233 CG LEU A 38 76.336 7.424 1.744 1.00 0.21 C ATOM 234 CD1 LEU A 38 76.500 8.481 2.839 1.00 0.23 C ATOM 235 CD2 LEU A 38 75.732 8.069 0.494 1.00 0.23 C ATOM 0 H LEU A 38 76.515 4.804 2.175 1.00 0.17 H new ATOM 0 HA LEU A 38 76.922 5.896 -0.384 1.00 0.21 H new ATOM 0 HB2 LEU A 38 78.222 6.530 2.310 1.00 0.22 H new ATOM 0 HB3 LEU A 38 78.321 7.562 0.897 1.00 0.22 H new ATOM 0 HG LEU A 38 75.674 6.636 2.103 1.00 0.21 H new ATOM 0 HD11 LEU A 38 75.527 8.908 3.081 1.00 0.23 H new ATOM 0 HD12 LEU A 38 76.926 8.019 3.730 1.00 0.23 H new ATOM 0 HD13 LEU A 38 77.164 9.270 2.487 1.00 0.23 H new ATOM 0 HD21 LEU A 38 74.761 8.499 0.739 1.00 0.23 H new ATOM 0 HD22 LEU A 38 76.396 8.855 0.133 1.00 0.23 H new ATOM 0 HD23 LEU A 38 75.609 7.313 -0.282 1.00 0.23 H new ATOM 247 N GLN A 39 79.507 4.305 0.901 1.00 0.23 N ATOM 248 CA GLN A 39 80.808 3.742 0.550 1.00 0.26 C ATOM 249 C GLN A 39 80.686 2.817 -0.657 1.00 0.24 C ATOM 250 O GLN A 39 81.482 2.890 -1.593 1.00 0.28 O ATOM 251 CB GLN A 39 81.386 2.969 1.736 1.00 0.27 C ATOM 252 CG GLN A 39 82.818 2.520 1.406 1.00 0.31 C ATOM 253 CD GLN A 39 83.437 1.625 2.493 1.00 0.67 C ATOM 254 OE1 GLN A 39 84.522 1.086 2.278 1.00 1.05 O ATOM 255 NE2 GLN A 39 82.852 1.431 3.651 1.00 1.10 N ATOM 0 H GLN A 39 79.170 4.061 1.832 1.00 0.23 H new ATOM 0 HA GLN A 39 81.478 4.563 0.296 1.00 0.26 H new ATOM 0 HB2 GLN A 39 81.387 3.596 2.627 1.00 0.27 H new ATOM 0 HB3 GLN A 39 80.763 2.102 1.957 1.00 0.27 H new ATOM 0 HG2 GLN A 39 82.814 1.980 0.459 1.00 0.31 H new ATOM 0 HG3 GLN A 39 83.446 3.401 1.268 1.00 0.31 H new ATOM 0 HE21 GLN A 39 81.952 1.869 3.848 1.00 1.10 H new ATOM 0 HE22 GLN A 39 83.297 0.842 4.355 1.00 1.10 H new ATOM 264 N GLU A 40 79.658 1.975 -0.653 1.00 0.21 N ATOM 265 CA GLU A 40 79.461 1.030 -1.748 1.00 0.21 C ATOM 266 C GLU A 40 79.217 1.763 -3.065 1.00 0.21 C ATOM 267 O GLU A 40 79.688 1.334 -4.119 1.00 0.23 O ATOM 268 CB GLU A 40 78.277 0.113 -1.441 1.00 0.18 C ATOM 269 CG GLU A 40 78.596 -0.727 -0.198 1.00 0.97 C ATOM 270 CD GLU A 40 77.487 -1.739 0.107 1.00 1.58 C ATOM 271 OE1 GLU A 40 76.433 -1.672 -0.507 1.00 1.63 O ATOM 272 OE2 GLU A 40 77.713 -2.578 0.963 1.00 2.35 O ATOM 0 H GLU A 40 78.956 1.926 0.086 1.00 0.21 H new ATOM 0 HA GLU A 40 80.367 0.432 -1.848 1.00 0.21 H new ATOM 0 HB2 GLU A 40 77.378 0.705 -1.273 1.00 0.18 H new ATOM 0 HB3 GLU A 40 78.076 -0.538 -2.292 1.00 0.18 H new ATOM 0 HG2 GLU A 40 79.538 -1.255 -0.348 1.00 0.97 H new ATOM 0 HG3 GLU A 40 78.733 -0.069 0.660 1.00 0.97 H new ATOM 279 N VAL A 41 78.458 2.853 -3.001 1.00 0.20 N ATOM 280 CA VAL A 41 78.199 3.665 -4.184 1.00 0.24 C ATOM 281 C VAL A 41 79.520 4.174 -4.764 1.00 0.28 C ATOM 282 O VAL A 41 79.765 4.059 -5.963 1.00 0.31 O ATOM 283 CB VAL A 41 77.284 4.841 -3.806 1.00 0.25 C ATOM 284 CG1 VAL A 41 77.017 5.733 -5.024 1.00 0.30 C ATOM 285 CG2 VAL A 41 75.944 4.309 -3.284 1.00 0.22 C ATOM 0 H VAL A 41 78.014 3.192 -2.148 1.00 0.20 H new ATOM 0 HA VAL A 41 77.701 3.061 -4.942 1.00 0.24 H new ATOM 0 HB VAL A 41 77.784 5.426 -3.034 1.00 0.25 H new ATOM 0 HG11 VAL A 41 76.367 6.559 -4.735 1.00 0.30 H new ATOM 0 HG12 VAL A 41 77.961 6.128 -5.400 1.00 0.30 H new ATOM 0 HG13 VAL A 41 76.533 5.147 -5.805 1.00 0.30 H new ATOM 0 HG21 VAL A 41 75.299 5.146 -3.017 1.00 0.22 H new ATOM 0 HG22 VAL A 41 75.463 3.713 -4.059 1.00 0.22 H new ATOM 0 HG23 VAL A 41 76.116 3.689 -2.404 1.00 0.22 H new ATOM 295 N ASN A 42 80.382 4.701 -3.902 1.00 0.30 N ATOM 296 CA ASN A 42 81.686 5.191 -4.341 1.00 0.35 C ATOM 297 C ASN A 42 82.500 4.088 -5.020 1.00 0.36 C ATOM 298 O ASN A 42 83.265 4.355 -5.947 1.00 0.41 O ATOM 299 CB ASN A 42 82.456 5.746 -3.142 1.00 0.36 C ATOM 300 CG ASN A 42 81.711 6.942 -2.558 1.00 0.37 C ATOM 301 OD1 ASN A 42 81.465 6.990 -1.277 1.00 0.41 O flip ATOM 302 ND2 ASN A 42 81.332 7.856 -3.293 1.00 0.33 N flip ATOM 0 H ASN A 42 80.205 4.800 -2.902 1.00 0.30 H new ATOM 0 HA ASN A 42 81.523 5.983 -5.072 1.00 0.35 H new ATOM 0 HB2 ASN A 42 82.572 4.972 -2.383 1.00 0.36 H new ATOM 0 HB3 ASN A 42 83.458 6.045 -3.449 1.00 0.36 H new ATOM 0 HD21 ASN A 42 81.524 7.819 -4.294 1.00 0.33 H new ATOM 0 HD22 ASN A 42 80.826 8.650 -2.900 1.00 0.33 H new ATOM 309 N ASN A 43 82.335 2.853 -4.555 1.00 0.33 N ATOM 310 CA ASN A 43 83.050 1.713 -5.132 1.00 0.35 C ATOM 311 C ASN A 43 82.354 1.116 -6.364 1.00 0.33 C ATOM 312 O ASN A 43 82.753 0.050 -6.832 1.00 0.34 O ATOM 313 CB ASN A 43 83.222 0.620 -4.074 1.00 0.33 C ATOM 314 CG ASN A 43 84.107 1.114 -2.933 1.00 0.36 C ATOM 315 OD1 ASN A 43 84.856 2.080 -3.090 1.00 0.40 O ATOM 316 ND2 ASN A 43 84.068 0.502 -1.781 1.00 0.35 N ATOM 0 H ASN A 43 81.714 2.614 -3.782 1.00 0.33 H new ATOM 0 HA ASN A 43 84.018 2.091 -5.462 1.00 0.35 H new ATOM 0 HB2 ASN A 43 82.247 0.326 -3.685 1.00 0.33 H new ATOM 0 HB3 ASN A 43 83.665 -0.267 -4.528 1.00 0.33 H new ATOM 0 HD21 ASN A 43 84.657 0.823 -1.013 1.00 0.35 H new ATOM 0 HD22 ASN A 43 83.449 -0.298 -1.649 1.00 0.35 H new ATOM 323 N ASP A 44 81.316 1.774 -6.882 1.00 0.31 N ATOM 324 CA ASP A 44 80.596 1.282 -8.054 1.00 0.30 C ATOM 325 C ASP A 44 80.182 -0.181 -7.897 1.00 0.26 C ATOM 326 O ASP A 44 80.154 -0.936 -8.870 1.00 0.27 O ATOM 327 CB ASP A 44 81.474 1.439 -9.299 1.00 0.36 C ATOM 328 CG ASP A 44 80.671 1.150 -10.566 1.00 0.37 C ATOM 329 OD1 ASP A 44 79.471 1.374 -10.558 1.00 0.68 O ATOM 330 OD2 ASP A 44 81.273 0.705 -11.531 1.00 0.74 O ATOM 0 H ASP A 44 80.955 2.651 -6.506 1.00 0.31 H new ATOM 0 HA ASP A 44 79.687 1.874 -8.159 1.00 0.30 H new ATOM 0 HB2 ASP A 44 81.877 2.451 -9.341 1.00 0.36 H new ATOM 0 HB3 ASP A 44 82.324 0.760 -9.238 1.00 0.36 H new ATOM 335 N GLN A 45 79.851 -0.580 -6.671 1.00 0.23 N ATOM 336 CA GLN A 45 79.367 -1.938 -6.427 1.00 0.22 C ATOM 337 C GLN A 45 77.846 -2.054 -6.582 1.00 0.17 C ATOM 338 O GLN A 45 77.334 -3.144 -6.835 1.00 0.17 O ATOM 339 CB GLN A 45 79.792 -2.405 -5.030 1.00 0.26 C ATOM 340 CG GLN A 45 81.321 -2.448 -4.939 1.00 0.32 C ATOM 341 CD GLN A 45 81.889 -3.440 -5.953 1.00 0.62 C ATOM 342 OE1 GLN A 45 81.516 -4.613 -5.950 1.00 0.99 O ATOM 343 NE2 GLN A 45 82.757 -3.031 -6.838 1.00 0.66 N ATOM 0 H GLN A 45 79.908 0.009 -5.840 1.00 0.23 H new ATOM 0 HA GLN A 45 79.818 -2.582 -7.182 1.00 0.22 H new ATOM 0 HB2 GLN A 45 79.393 -1.729 -4.274 1.00 0.26 H new ATOM 0 HB3 GLN A 45 79.379 -3.393 -4.825 1.00 0.26 H new ATOM 0 HG2 GLN A 45 81.730 -1.455 -5.124 1.00 0.32 H new ATOM 0 HG3 GLN A 45 81.623 -2.735 -3.932 1.00 0.32 H new ATOM 0 HE21 GLN A 45 83.065 -2.059 -6.839 1.00 0.66 H new ATOM 0 HE22 GLN A 45 83.127 -3.684 -7.529 1.00 0.66 H new ATOM 352 N VAL A 46 77.122 -0.944 -6.436 1.00 0.16 N ATOM 353 CA VAL A 46 75.663 -0.976 -6.516 1.00 0.14 C ATOM 354 C VAL A 46 75.205 -0.991 -7.974 1.00 0.14 C ATOM 355 O VAL A 46 75.771 -0.296 -8.819 1.00 0.16 O ATOM 356 CB VAL A 46 75.066 0.239 -5.790 1.00 0.17 C ATOM 357 CG1 VAL A 46 73.538 0.148 -5.791 1.00 0.19 C ATOM 358 CG2 VAL A 46 75.560 0.275 -4.340 1.00 0.18 C ATOM 0 H VAL A 46 77.518 -0.020 -6.263 1.00 0.16 H new ATOM 0 HA VAL A 46 75.311 -1.887 -6.032 1.00 0.14 H new ATOM 0 HB VAL A 46 75.381 1.145 -6.308 1.00 0.17 H new ATOM 0 HG11 VAL A 46 73.122 1.013 -5.274 1.00 0.19 H new ATOM 0 HG12 VAL A 46 73.175 0.130 -6.819 1.00 0.19 H new ATOM 0 HG13 VAL A 46 73.227 -0.764 -5.280 1.00 0.19 H new ATOM 0 HG21 VAL A 46 75.133 1.139 -3.831 1.00 0.18 H new ATOM 0 HG22 VAL A 46 75.252 -0.637 -3.828 1.00 0.18 H new ATOM 0 HG23 VAL A 46 76.647 0.348 -4.328 1.00 0.18 H new ATOM 368 N ARG A 47 74.178 -1.788 -8.261 1.00 0.13 N ATOM 369 CA ARG A 47 73.647 -1.888 -9.618 1.00 0.15 C ATOM 370 C ARG A 47 72.286 -1.204 -9.722 1.00 0.15 C ATOM 371 O ARG A 47 72.039 -0.412 -10.633 1.00 0.17 O ATOM 372 CB ARG A 47 73.496 -3.365 -9.992 1.00 0.15 C ATOM 373 CG ARG A 47 73.075 -3.492 -11.458 1.00 0.17 C ATOM 374 CD ARG A 47 72.856 -4.967 -11.798 1.00 0.18 C ATOM 375 NE ARG A 47 72.564 -5.119 -13.227 1.00 0.21 N ATOM 376 CZ ARG A 47 71.347 -4.925 -13.757 1.00 1.11 C ATOM 377 NH1 ARG A 47 70.311 -4.586 -13.029 1.00 2.22 N ATOM 378 NH2 ARG A 47 71.190 -5.082 -15.044 1.00 1.07 N ATOM 0 H ARG A 47 73.699 -2.371 -7.575 1.00 0.13 H new ATOM 0 HA ARG A 47 74.339 -1.393 -10.299 1.00 0.15 H new ATOM 0 HB2 ARG A 47 74.438 -3.888 -9.829 1.00 0.15 H new ATOM 0 HB3 ARG A 47 72.753 -3.838 -9.349 1.00 0.15 H new ATOM 0 HG2 ARG A 47 72.160 -2.927 -11.635 1.00 0.17 H new ATOM 0 HG3 ARG A 47 73.842 -3.068 -12.106 1.00 0.17 H new ATOM 0 HD2 ARG A 47 73.744 -5.544 -11.537 1.00 0.18 H new ATOM 0 HD3 ARG A 47 72.032 -5.366 -11.206 1.00 0.18 H new ATOM 0 HE ARG A 47 73.326 -5.386 -13.850 1.00 0.21 H new ATOM 0 HH11 ARG A 47 70.414 -4.461 -12.022 1.00 2.22 H new ATOM 0 HH12 ARG A 47 69.401 -4.448 -13.469 1.00 2.22 H new ATOM 0 HH21 ARG A 47 71.984 -5.347 -15.626 1.00 1.07 H new ATOM 0 HH22 ARG A 47 70.273 -4.939 -15.467 1.00 1.07 H new ATOM 392 N GLU A 48 71.403 -1.524 -8.779 1.00 0.14 N ATOM 393 CA GLU A 48 70.034 -1.014 -8.810 1.00 0.14 C ATOM 394 C GLU A 48 69.617 -0.467 -7.449 1.00 0.13 C ATOM 395 O GLU A 48 69.926 -1.059 -6.416 1.00 0.18 O ATOM 396 CB GLU A 48 69.083 -2.142 -9.216 1.00 0.16 C ATOM 397 CG GLU A 48 67.662 -1.590 -9.390 1.00 0.17 C ATOM 398 CD GLU A 48 66.652 -2.697 -9.714 1.00 0.61 C ATOM 399 OE1 GLU A 48 67.032 -3.858 -9.769 1.00 1.08 O ATOM 400 OE2 GLU A 48 65.496 -2.360 -9.904 1.00 0.59 O ATOM 0 H GLU A 48 71.610 -2.132 -7.986 1.00 0.14 H new ATOM 0 HA GLU A 48 69.987 -0.201 -9.535 1.00 0.14 H new ATOM 0 HB2 GLU A 48 69.422 -2.598 -10.146 1.00 0.16 H new ATOM 0 HB3 GLU A 48 69.088 -2.925 -8.457 1.00 0.16 H new ATOM 0 HG2 GLU A 48 67.358 -1.077 -8.477 1.00 0.17 H new ATOM 0 HG3 GLU A 48 67.656 -0.849 -10.189 1.00 0.17 H new ATOM 407 N ALA A 49 68.888 0.647 -7.459 1.00 0.12 N ATOM 408 CA ALA A 49 68.358 1.218 -6.224 1.00 0.13 C ATOM 409 C ALA A 49 66.902 1.648 -6.402 1.00 0.11 C ATOM 410 O ALA A 49 66.584 2.528 -7.204 1.00 0.12 O ATOM 411 CB ALA A 49 69.200 2.424 -5.803 1.00 0.18 C ATOM 0 H ALA A 49 68.652 1.169 -8.303 1.00 0.12 H new ATOM 0 HA ALA A 49 68.402 0.453 -5.449 1.00 0.13 H new ATOM 0 HB1 ALA A 49 68.798 2.844 -4.881 1.00 0.18 H new ATOM 0 HB2 ALA A 49 70.231 2.109 -5.639 1.00 0.18 H new ATOM 0 HB3 ALA A 49 69.172 3.179 -6.588 1.00 0.18 H new ATOM 417 N ARG A 50 66.012 0.990 -5.665 1.00 0.12 N ATOM 418 CA ARG A 50 64.605 1.374 -5.643 1.00 0.13 C ATOM 419 C ARG A 50 64.340 2.319 -4.476 1.00 0.16 C ATOM 420 O ARG A 50 64.773 2.057 -3.355 1.00 0.21 O ATOM 421 CB ARG A 50 63.737 0.125 -5.486 1.00 0.16 C ATOM 422 CG ARG A 50 63.848 -0.743 -6.741 1.00 0.16 C ATOM 423 CD ARG A 50 62.961 -1.980 -6.590 1.00 0.22 C ATOM 424 NE ARG A 50 61.547 -1.599 -6.634 1.00 1.33 N ATOM 425 CZ ARG A 50 60.558 -2.361 -6.141 1.00 2.05 C ATOM 426 NH1 ARG A 50 60.788 -3.519 -5.567 1.00 2.44 N ATOM 427 NH2 ARG A 50 59.328 -1.938 -6.235 1.00 2.82 N ATOM 0 H ARG A 50 66.240 0.189 -5.076 1.00 0.12 H new ATOM 0 HA ARG A 50 64.360 1.879 -6.578 1.00 0.13 H new ATOM 0 HB2 ARG A 50 64.054 -0.442 -4.611 1.00 0.16 H new ATOM 0 HB3 ARG A 50 62.698 0.411 -5.321 1.00 0.16 H new ATOM 0 HG2 ARG A 50 63.546 -0.171 -7.619 1.00 0.16 H new ATOM 0 HG3 ARG A 50 64.884 -1.043 -6.897 1.00 0.16 H new ATOM 0 HD2 ARG A 50 63.178 -2.691 -7.387 1.00 0.22 H new ATOM 0 HD3 ARG A 50 63.181 -2.481 -5.647 1.00 0.22 H new ATOM 0 HE ARG A 50 61.301 -0.707 -7.062 1.00 1.33 H new ATOM 0 HH11 ARG A 50 61.743 -3.866 -5.484 1.00 2.44 H new ATOM 0 HH12 ARG A 50 60.011 -4.071 -5.204 1.00 2.44 H new ATOM 0 HH21 ARG A 50 59.130 -1.041 -6.678 1.00 2.82 H new ATOM 0 HH22 ARG A 50 58.564 -2.504 -5.866 1.00 2.82 H new ATOM 441 N ILE A 51 63.577 3.380 -4.723 1.00 0.16 N ATOM 442 CA ILE A 51 63.267 4.358 -3.681 1.00 0.18 C ATOM 443 C ILE A 51 61.782 4.310 -3.319 1.00 0.13 C ATOM 444 O ILE A 51 60.916 4.517 -4.171 1.00 0.19 O ATOM 445 CB ILE A 51 63.641 5.765 -4.171 1.00 0.30 C ATOM 446 CG1 ILE A 51 65.128 5.802 -4.541 1.00 0.41 C ATOM 447 CG2 ILE A 51 63.374 6.799 -3.071 1.00 0.34 C ATOM 448 CD1 ILE A 51 65.457 7.135 -5.215 1.00 0.56 C ATOM 0 H ILE A 51 63.162 3.585 -5.632 1.00 0.16 H new ATOM 0 HA ILE A 51 63.845 4.116 -2.789 1.00 0.18 H new ATOM 0 HB ILE A 51 63.034 6.004 -5.044 1.00 0.30 H new ATOM 0 HG12 ILE A 51 65.739 5.675 -3.647 1.00 0.41 H new ATOM 0 HG13 ILE A 51 65.367 4.976 -5.211 1.00 0.41 H new ATOM 0 HG21 ILE A 51 63.643 7.792 -3.432 1.00 0.34 H new ATOM 0 HG22 ILE A 51 62.317 6.784 -2.806 1.00 0.34 H new ATOM 0 HG23 ILE A 51 63.972 6.558 -2.192 1.00 0.34 H new ATOM 0 HD11 ILE A 51 66.515 7.159 -5.477 1.00 0.56 H new ATOM 0 HD12 ILE A 51 64.857 7.244 -6.118 1.00 0.56 H new ATOM 0 HD13 ILE A 51 65.234 7.954 -4.531 1.00 0.56 H new ATOM 460 N ASN A 52 61.508 4.092 -2.036 1.00 0.17 N ATOM 461 CA ASN A 52 60.141 4.090 -1.532 1.00 0.18 C ATOM 462 C ASN A 52 60.098 4.777 -0.171 1.00 0.16 C ATOM 463 O ASN A 52 60.470 4.192 0.847 1.00 0.16 O ATOM 464 CB ASN A 52 59.635 2.652 -1.399 1.00 0.25 C ATOM 465 CG ASN A 52 58.125 2.644 -1.189 1.00 0.34 C ATOM 466 OD1 ASN A 52 57.370 3.027 -2.082 1.00 0.88 O ATOM 467 ND2 ASN A 52 57.635 2.227 -0.053 1.00 0.76 N ATOM 0 H ASN A 52 62.218 3.914 -1.326 1.00 0.17 H new ATOM 0 HA ASN A 52 59.501 4.629 -2.231 1.00 0.18 H new ATOM 0 HB2 ASN A 52 59.888 2.085 -2.295 1.00 0.25 H new ATOM 0 HB3 ASN A 52 60.129 2.161 -0.561 1.00 0.25 H new ATOM 0 HD21 ASN A 52 56.626 2.219 0.095 1.00 0.76 H new ATOM 0 HD22 ASN A 52 58.261 1.910 0.687 1.00 0.76 H new ATOM 474 N GLY A 53 59.677 6.037 -0.161 1.00 0.17 N ATOM 475 CA GLY A 53 59.615 6.798 1.082 1.00 0.19 C ATOM 476 C GLY A 53 61.007 6.959 1.684 1.00 0.19 C ATOM 477 O GLY A 53 61.952 7.346 0.995 1.00 0.21 O ATOM 0 H GLY A 53 59.376 6.549 -0.990 1.00 0.17 H new ATOM 0 HA2 GLY A 53 59.179 7.779 0.893 1.00 0.19 H new ATOM 0 HA3 GLY A 53 58.962 6.291 1.793 1.00 0.19 H new ATOM 481 N ARG A 54 61.127 6.661 2.974 1.00 0.19 N ATOM 482 CA ARG A 54 62.414 6.762 3.660 1.00 0.20 C ATOM 483 C ARG A 54 63.313 5.540 3.417 1.00 0.20 C ATOM 484 O ARG A 54 64.501 5.582 3.736 1.00 0.21 O ATOM 485 CB ARG A 54 62.190 6.929 5.165 1.00 0.22 C ATOM 486 CG ARG A 54 63.462 7.464 5.826 1.00 0.24 C ATOM 487 CD ARG A 54 63.210 7.685 7.318 1.00 0.27 C ATOM 488 NE ARG A 54 63.065 6.395 7.999 1.00 0.25 N ATOM 489 CZ ARG A 54 62.487 6.254 9.202 1.00 0.38 C ATOM 490 NH1 ARG A 54 61.999 7.273 9.868 1.00 0.62 N ATOM 491 NH2 ARG A 54 62.410 5.062 9.728 1.00 0.41 N ATOM 0 H ARG A 54 60.355 6.349 3.564 1.00 0.19 H new ATOM 0 HA ARG A 54 62.924 7.634 3.249 1.00 0.20 H new ATOM 0 HB2 ARG A 54 61.361 7.614 5.344 1.00 0.22 H new ATOM 0 HB3 ARG A 54 61.914 5.972 5.609 1.00 0.22 H new ATOM 0 HG2 ARG A 54 64.281 6.759 5.686 1.00 0.24 H new ATOM 0 HG3 ARG A 54 63.763 8.400 5.355 1.00 0.24 H new ATOM 0 HD2 ARG A 54 64.036 8.246 7.756 1.00 0.27 H new ATOM 0 HD3 ARG A 54 62.309 8.283 7.458 1.00 0.27 H new ATOM 0 HE ARG A 54 63.422 5.560 7.534 1.00 0.25 H new ATOM 0 HH11 ARG A 54 62.052 8.212 9.474 1.00 0.62 H new ATOM 0 HH12 ARG A 54 61.567 7.126 10.780 1.00 0.62 H new ATOM 0 HH21 ARG A 54 62.786 4.258 9.226 1.00 0.41 H new ATOM 0 HH22 ARG A 54 61.974 4.935 10.641 1.00 0.41 H new ATOM 505 N GLU A 55 62.765 4.452 2.868 1.00 0.21 N ATOM 506 CA GLU A 55 63.532 3.221 2.705 1.00 0.23 C ATOM 507 C GLU A 55 63.965 3.036 1.256 1.00 0.21 C ATOM 508 O GLU A 55 63.212 3.328 0.329 1.00 0.23 O ATOM 509 CB GLU A 55 62.679 2.024 3.129 1.00 0.25 C ATOM 510 CG GLU A 55 62.303 2.157 4.609 1.00 0.93 C ATOM 511 CD GLU A 55 61.517 0.939 5.108 1.00 1.83 C ATOM 512 OE1 GLU A 55 61.113 0.116 4.300 1.00 2.29 O ATOM 513 OE2 GLU A 55 61.326 0.849 6.310 1.00 2.44 O ATOM 0 H GLU A 55 61.803 4.401 2.533 1.00 0.21 H new ATOM 0 HA GLU A 55 64.422 3.288 3.331 1.00 0.23 H new ATOM 0 HB2 GLU A 55 61.778 1.973 2.518 1.00 0.25 H new ATOM 0 HB3 GLU A 55 63.229 1.097 2.965 1.00 0.25 H new ATOM 0 HG2 GLU A 55 63.208 2.275 5.205 1.00 0.93 H new ATOM 0 HG3 GLU A 55 61.707 3.058 4.753 1.00 0.93 H new ATOM 520 N ILE A 56 65.191 2.562 1.068 1.00 0.18 N ATOM 521 CA ILE A 56 65.684 2.219 -0.263 1.00 0.17 C ATOM 522 C ILE A 56 66.038 0.736 -0.293 1.00 0.15 C ATOM 523 O ILE A 56 66.735 0.245 0.594 1.00 0.13 O ATOM 524 CB ILE A 56 66.927 3.050 -0.605 1.00 0.18 C ATOM 525 CG1 ILE A 56 66.600 4.543 -0.493 1.00 0.20 C ATOM 526 CG2 ILE A 56 67.376 2.745 -2.039 1.00 0.18 C ATOM 527 CD1 ILE A 56 67.890 5.366 -0.567 1.00 0.22 C ATOM 0 H ILE A 56 65.863 2.406 1.819 1.00 0.18 H new ATOM 0 HA ILE A 56 64.909 2.434 -0.998 1.00 0.17 H new ATOM 0 HB ILE A 56 67.725 2.795 0.093 1.00 0.18 H new ATOM 0 HG12 ILE A 56 65.924 4.837 -1.296 1.00 0.20 H new ATOM 0 HG13 ILE A 56 66.085 4.742 0.447 1.00 0.20 H new ATOM 0 HG21 ILE A 56 68.259 3.338 -2.278 1.00 0.18 H new ATOM 0 HG22 ILE A 56 67.615 1.685 -2.128 1.00 0.18 H new ATOM 0 HG23 ILE A 56 66.573 2.995 -2.733 1.00 0.18 H new ATOM 0 HD11 ILE A 56 67.650 6.426 -0.487 1.00 0.22 H new ATOM 0 HD12 ILE A 56 68.551 5.081 0.251 1.00 0.22 H new ATOM 0 HD13 ILE A 56 68.388 5.178 -1.518 1.00 0.22 H new ATOM 539 N ASN A 57 65.562 0.023 -1.310 1.00 0.16 N ATOM 540 CA ASN A 57 65.917 -1.384 -1.472 1.00 0.16 C ATOM 541 C ASN A 57 66.984 -1.502 -2.552 1.00 0.15 C ATOM 542 O ASN A 57 66.805 -1.015 -3.664 1.00 0.17 O ATOM 543 CB ASN A 57 64.683 -2.203 -1.852 1.00 0.19 C ATOM 544 CG ASN A 57 63.787 -2.381 -0.630 1.00 0.24 C ATOM 545 OD1 ASN A 57 64.151 -3.089 0.309 1.00 1.23 O ATOM 546 ND2 ASN A 57 62.633 -1.774 -0.581 1.00 0.96 N ATOM 0 H ASN A 57 64.937 0.391 -2.027 1.00 0.16 H new ATOM 0 HA ASN A 57 66.305 -1.774 -0.531 1.00 0.16 H new ATOM 0 HB2 ASN A 57 64.133 -1.701 -2.648 1.00 0.19 H new ATOM 0 HB3 ASN A 57 64.986 -3.176 -2.238 1.00 0.19 H new ATOM 0 HD21 ASN A 57 62.032 -1.886 0.236 1.00 0.96 H new ATOM 0 HD22 ASN A 57 62.332 -1.187 -1.359 1.00 0.96 H new ATOM 553 N VAL A 58 68.093 -2.155 -2.224 1.00 0.14 N ATOM 554 CA VAL A 58 69.277 -2.115 -3.078 1.00 0.13 C ATOM 555 C VAL A 58 69.702 -3.521 -3.490 1.00 0.11 C ATOM 556 O VAL A 58 69.685 -4.450 -2.683 1.00 0.10 O ATOM 557 CB VAL A 58 70.434 -1.439 -2.328 1.00 0.14 C ATOM 558 CG1 VAL A 58 71.638 -1.281 -3.261 1.00 0.15 C ATOM 559 CG2 VAL A 58 70.016 -0.052 -1.822 1.00 0.16 C ATOM 0 H VAL A 58 68.198 -2.716 -1.378 1.00 0.14 H new ATOM 0 HA VAL A 58 69.030 -1.547 -3.975 1.00 0.13 H new ATOM 0 HB VAL A 58 70.699 -2.067 -1.477 1.00 0.14 H new ATOM 0 HG11 VAL A 58 72.455 -0.801 -2.723 1.00 0.15 H new ATOM 0 HG12 VAL A 58 71.960 -2.263 -3.609 1.00 0.15 H new ATOM 0 HG13 VAL A 58 71.357 -0.667 -4.117 1.00 0.15 H new ATOM 0 HG21 VAL A 58 70.850 0.409 -1.294 1.00 0.16 H new ATOM 0 HG22 VAL A 58 69.732 0.574 -2.668 1.00 0.16 H new ATOM 0 HG23 VAL A 58 69.168 -0.152 -1.144 1.00 0.16 H new ATOM 569 N THR A 59 70.093 -3.657 -4.754 1.00 0.12 N ATOM 570 CA THR A 59 70.664 -4.905 -5.251 1.00 0.12 C ATOM 571 C THR A 59 72.087 -4.654 -5.744 1.00 0.14 C ATOM 572 O THR A 59 72.326 -3.757 -6.554 1.00 0.15 O ATOM 573 CB THR A 59 69.804 -5.451 -6.395 1.00 0.15 C ATOM 574 OG1 THR A 59 68.472 -5.625 -5.935 1.00 0.15 O ATOM 575 CG2 THR A 59 70.356 -6.794 -6.881 1.00 0.17 C ATOM 0 H THR A 59 70.025 -2.918 -5.453 1.00 0.12 H new ATOM 0 HA THR A 59 70.687 -5.638 -4.445 1.00 0.12 H new ATOM 0 HB THR A 59 69.822 -4.743 -7.224 1.00 0.15 H new ATOM 0 HG1 THR A 59 67.917 -5.973 -6.664 1.00 0.15 H new ATOM 0 HG21 THR A 59 69.735 -7.170 -7.694 1.00 0.17 H new ATOM 0 HG22 THR A 59 71.378 -6.660 -7.237 1.00 0.17 H new ATOM 0 HG23 THR A 59 70.349 -7.509 -6.059 1.00 0.17 H new ATOM 583 N LYS A 60 73.031 -5.435 -5.227 1.00 0.15 N ATOM 584 CA LYS A 60 74.426 -5.309 -5.631 1.00 0.20 C ATOM 585 C LYS A 60 74.718 -6.181 -6.846 1.00 0.24 C ATOM 586 O LYS A 60 74.034 -7.176 -7.085 1.00 0.24 O ATOM 587 CB LYS A 60 75.333 -5.740 -4.476 1.00 0.21 C ATOM 588 CG LYS A 60 75.150 -4.782 -3.297 1.00 0.87 C ATOM 589 CD LYS A 60 75.948 -5.293 -2.096 1.00 0.89 C ATOM 590 CE LYS A 60 77.445 -5.155 -2.381 1.00 1.70 C ATOM 591 NZ LYS A 60 78.216 -5.485 -1.149 1.00 1.91 N ATOM 0 H LYS A 60 72.856 -6.159 -4.530 1.00 0.15 H new ATOM 0 HA LYS A 60 74.617 -4.268 -5.891 1.00 0.20 H new ATOM 0 HB2 LYS A 60 75.092 -6.758 -4.171 1.00 0.21 H new ATOM 0 HB3 LYS A 60 76.374 -5.742 -4.799 1.00 0.21 H new ATOM 0 HG2 LYS A 60 75.486 -3.782 -3.572 1.00 0.87 H new ATOM 0 HG3 LYS A 60 74.094 -4.704 -3.039 1.00 0.87 H new ATOM 0 HD2 LYS A 60 75.683 -4.727 -1.203 1.00 0.89 H new ATOM 0 HD3 LYS A 60 75.699 -6.336 -1.898 1.00 0.89 H new ATOM 0 HE2 LYS A 60 77.735 -5.821 -3.194 1.00 1.70 H new ATOM 0 HE3 LYS A 60 77.673 -4.139 -2.705 1.00 1.70 H new ATOM 0 HZ1 LYS A 60 79.234 -5.392 -1.341 1.00 1.91 H new ATOM 0 HZ2 LYS A 60 77.946 -4.832 -0.386 1.00 1.91 H new ATOM 0 HZ3 LYS A 60 78.006 -6.462 -0.860 1.00 1.91 H new ATOM 605 N LYS A 61 75.761 -5.830 -7.594 1.00 0.31 N ATOM 606 CA LYS A 61 76.158 -6.635 -8.749 1.00 0.36 C ATOM 607 C LYS A 61 76.376 -8.103 -8.371 1.00 0.33 C ATOM 608 O LYS A 61 76.161 -8.996 -9.192 1.00 0.35 O ATOM 609 CB LYS A 61 77.442 -6.079 -9.370 1.00 0.46 C ATOM 610 CG LYS A 61 77.202 -4.652 -9.866 1.00 1.13 C ATOM 611 CD LYS A 61 78.382 -4.200 -10.731 1.00 1.08 C ATOM 612 CE LYS A 61 79.647 -4.113 -9.875 1.00 2.17 C ATOM 613 NZ LYS A 61 80.728 -3.444 -10.654 1.00 2.43 N ATOM 0 H LYS A 61 76.340 -5.007 -7.426 1.00 0.31 H new ATOM 0 HA LYS A 61 75.344 -6.583 -9.472 1.00 0.36 H new ATOM 0 HB2 LYS A 61 78.246 -6.088 -8.634 1.00 0.46 H new ATOM 0 HB3 LYS A 61 77.761 -6.713 -10.198 1.00 0.46 H new ATOM 0 HG2 LYS A 61 76.278 -4.608 -10.443 1.00 1.13 H new ATOM 0 HG3 LYS A 61 77.081 -3.978 -9.018 1.00 1.13 H new ATOM 0 HD2 LYS A 61 78.534 -4.902 -11.551 1.00 1.08 H new ATOM 0 HD3 LYS A 61 78.167 -3.230 -11.178 1.00 1.08 H new ATOM 0 HE2 LYS A 61 79.443 -3.555 -8.961 1.00 2.17 H new ATOM 0 HE3 LYS A 61 79.965 -5.111 -9.574 1.00 2.17 H new ATOM 0 HZ1 LYS A 61 81.620 -3.962 -10.525 1.00 2.43 H new ATOM 0 HZ2 LYS A 61 80.475 -3.436 -11.663 1.00 2.43 H new ATOM 0 HZ3 LYS A 61 80.844 -2.467 -10.318 1.00 2.43 H new ATOM 627 N ASP A 62 76.801 -8.355 -7.134 1.00 0.29 N ATOM 628 CA ASP A 62 77.097 -9.719 -6.693 1.00 0.30 C ATOM 629 C ASP A 62 75.838 -10.516 -6.320 1.00 0.28 C ATOM 630 O ASP A 62 75.939 -11.562 -5.680 1.00 0.30 O ATOM 631 CB ASP A 62 78.040 -9.666 -5.489 1.00 0.32 C ATOM 632 CG ASP A 62 78.719 -11.018 -5.287 1.00 0.40 C ATOM 633 OD1 ASP A 62 79.779 -11.215 -5.859 1.00 1.11 O ATOM 634 OD2 ASP A 62 78.172 -11.835 -4.567 1.00 0.81 O ATOM 0 H ASP A 62 76.948 -7.639 -6.423 1.00 0.29 H new ATOM 0 HA ASP A 62 77.564 -10.235 -7.532 1.00 0.30 H new ATOM 0 HB2 ASP A 62 78.793 -8.893 -5.642 1.00 0.32 H new ATOM 0 HB3 ASP A 62 77.482 -9.394 -4.593 1.00 0.32 H new ATOM 639 N SER A 63 74.653 -10.035 -6.710 1.00 0.26 N ATOM 640 CA SER A 63 73.388 -10.732 -6.440 1.00 0.28 C ATOM 641 C SER A 63 72.962 -10.670 -4.966 1.00 0.24 C ATOM 642 O SER A 63 71.879 -11.148 -4.627 1.00 0.26 O ATOM 643 CB SER A 63 73.461 -12.198 -6.881 1.00 0.36 C ATOM 644 OG SER A 63 74.096 -12.271 -8.151 1.00 1.09 O ATOM 0 H SER A 63 74.542 -9.158 -7.218 1.00 0.26 H new ATOM 0 HA SER A 63 72.634 -10.204 -7.024 1.00 0.28 H new ATOM 0 HB2 SER A 63 74.017 -12.784 -6.149 1.00 0.36 H new ATOM 0 HB3 SER A 63 72.459 -12.624 -6.936 1.00 0.36 H new ATOM 0 HG SER A 63 74.147 -13.207 -8.438 1.00 1.09 H new ATOM 650 N ASN A 64 73.790 -10.096 -4.091 1.00 0.20 N ATOM 651 CA ASN A 64 73.414 -9.939 -2.690 1.00 0.18 C ATOM 652 C ASN A 64 72.385 -8.822 -2.551 1.00 0.15 C ATOM 653 O ASN A 64 72.528 -7.762 -3.159 1.00 0.14 O ATOM 654 CB ASN A 64 74.650 -9.600 -1.854 1.00 0.19 C ATOM 655 CG ASN A 64 75.680 -10.719 -1.965 1.00 0.24 C ATOM 656 OD1 ASN A 64 75.316 -11.893 -2.036 1.00 0.85 O ATOM 657 ND2 ASN A 64 76.951 -10.423 -1.983 1.00 0.87 N ATOM 0 H ASN A 64 74.715 -9.737 -4.327 1.00 0.20 H new ATOM 0 HA ASN A 64 72.982 -10.874 -2.333 1.00 0.18 H new ATOM 0 HB2 ASN A 64 75.084 -8.660 -2.196 1.00 0.19 H new ATOM 0 HB3 ASN A 64 74.366 -9.459 -0.811 1.00 0.19 H new ATOM 0 HD21 ASN A 64 77.647 -11.165 -2.056 1.00 0.87 H new ATOM 0 HD22 ASN A 64 77.249 -9.449 -1.924 1.00 0.87 H new ATOM 664 N ARG A 65 71.341 -9.061 -1.759 1.00 0.15 N ATOM 665 CA ARG A 65 70.288 -8.063 -1.578 1.00 0.14 C ATOM 666 C ARG A 65 70.286 -7.516 -0.154 1.00 0.12 C ATOM 667 O ARG A 65 70.516 -8.245 0.816 1.00 0.14 O ATOM 668 CB ARG A 65 68.927 -8.693 -1.875 1.00 0.18 C ATOM 669 CG ARG A 65 68.880 -9.141 -3.337 1.00 0.21 C ATOM 670 CD ARG A 65 67.486 -9.677 -3.664 1.00 0.51 C ATOM 671 NE ARG A 65 67.479 -10.298 -4.992 1.00 1.47 N ATOM 672 CZ ARG A 65 67.264 -9.616 -6.127 1.00 2.00 C ATOM 673 NH1 ARG A 65 67.034 -8.325 -6.134 1.00 2.52 N ATOM 674 NH2 ARG A 65 67.283 -10.260 -7.261 1.00 2.51 N ATOM 0 H ARG A 65 71.202 -9.927 -1.238 1.00 0.15 H new ATOM 0 HA ARG A 65 70.480 -7.240 -2.266 1.00 0.14 H new ATOM 0 HB2 ARG A 65 68.757 -9.545 -1.217 1.00 0.18 H new ATOM 0 HB3 ARG A 65 68.131 -7.975 -1.678 1.00 0.18 H new ATOM 0 HG2 ARG A 65 69.122 -8.304 -3.992 1.00 0.21 H new ATOM 0 HG3 ARG A 65 69.629 -9.913 -3.516 1.00 0.21 H new ATOM 0 HD2 ARG A 65 67.184 -10.406 -2.912 1.00 0.51 H new ATOM 0 HD3 ARG A 65 66.760 -8.865 -3.631 1.00 0.51 H new ATOM 0 HE ARG A 65 67.647 -11.302 -5.056 1.00 1.47 H new ATOM 0 HH11 ARG A 65 67.014 -7.806 -5.256 1.00 2.52 H new ATOM 0 HH12 ARG A 65 66.875 -7.840 -7.017 1.00 2.52 H new ATOM 0 HH21 ARG A 65 67.459 -11.265 -7.274 1.00 2.51 H new ATOM 0 HH22 ARG A 65 67.122 -9.759 -8.135 1.00 2.51 H new ATOM 688 N TYR A 66 69.995 -6.225 -0.030 1.00 0.10 N ATOM 689 CA TYR A 66 69.926 -5.597 1.282 1.00 0.10 C ATOM 690 C TYR A 66 68.993 -4.390 1.269 1.00 0.09 C ATOM 691 O TYR A 66 68.629 -3.881 0.210 1.00 0.10 O ATOM 692 CB TYR A 66 71.331 -5.189 1.738 1.00 0.10 C ATOM 693 CG TYR A 66 71.930 -4.024 0.984 1.00 0.09 C ATOM 694 CD1 TYR A 66 71.675 -2.712 1.403 1.00 0.09 C ATOM 695 CD2 TYR A 66 72.759 -4.257 -0.121 1.00 0.12 C ATOM 696 CE1 TYR A 66 72.248 -1.635 0.719 1.00 0.12 C ATOM 697 CE2 TYR A 66 73.329 -3.178 -0.807 1.00 0.15 C ATOM 698 CZ TYR A 66 73.074 -1.867 -0.386 1.00 0.15 C ATOM 699 OH TYR A 66 73.641 -0.805 -1.059 1.00 0.19 O ATOM 0 H TYR A 66 69.805 -5.600 -0.813 1.00 0.10 H new ATOM 0 HA TYR A 66 69.519 -6.320 1.989 1.00 0.10 H new ATOM 0 HB2 TYR A 66 71.295 -4.937 2.798 1.00 0.10 H new ATOM 0 HB3 TYR A 66 71.994 -6.048 1.637 1.00 0.10 H new ATOM 0 HD1 TYR A 66 71.036 -2.532 2.255 1.00 0.09 H new ATOM 0 HD2 TYR A 66 72.958 -5.268 -0.443 1.00 0.12 H new ATOM 0 HE1 TYR A 66 72.053 -0.624 1.044 1.00 0.12 H new ATOM 0 HE2 TYR A 66 73.965 -3.357 -1.661 1.00 0.15 H new ATOM 0 HH TYR A 66 72.976 -0.093 -1.166 1.00 0.19 H new ATOM 709 N THR A 67 68.612 -3.938 2.458 1.00 0.09 N ATOM 710 CA THR A 67 67.747 -2.772 2.597 1.00 0.10 C ATOM 711 C THR A 67 68.410 -1.746 3.510 1.00 0.09 C ATOM 712 O THR A 67 68.953 -2.092 4.559 1.00 0.10 O ATOM 713 CB THR A 67 66.396 -3.188 3.184 1.00 0.12 C ATOM 714 OG1 THR A 67 65.862 -4.260 2.421 1.00 0.14 O ATOM 715 CG2 THR A 67 65.426 -2.004 3.145 1.00 0.14 C ATOM 0 H THR A 67 68.890 -4.363 3.343 1.00 0.09 H new ATOM 0 HA THR A 67 67.586 -2.330 1.614 1.00 0.10 H new ATOM 0 HB THR A 67 66.535 -3.505 4.218 1.00 0.12 H new ATOM 0 HG1 THR A 67 65.288 -3.903 1.712 1.00 0.14 H new ATOM 0 HG21 THR A 67 64.466 -2.306 3.564 1.00 0.14 H new ATOM 0 HG22 THR A 67 65.834 -1.180 3.730 1.00 0.14 H new ATOM 0 HG23 THR A 67 65.286 -1.682 2.113 1.00 0.14 H new ATOM 723 N THR A 68 68.366 -0.479 3.109 1.00 0.09 N ATOM 724 CA THR A 68 68.998 0.584 3.892 1.00 0.09 C ATOM 725 C THR A 68 68.005 1.699 4.204 1.00 0.11 C ATOM 726 O THR A 68 67.125 2.001 3.400 1.00 0.14 O ATOM 727 CB THR A 68 70.198 1.147 3.122 1.00 0.10 C ATOM 728 OG1 THR A 68 70.835 2.145 3.907 1.00 0.11 O ATOM 729 CG2 THR A 68 69.740 1.751 1.791 1.00 0.12 C ATOM 0 H THR A 68 67.905 -0.163 2.256 1.00 0.09 H new ATOM 0 HA THR A 68 69.339 0.162 4.837 1.00 0.09 H new ATOM 0 HB THR A 68 70.900 0.339 2.916 1.00 0.10 H new ATOM 0 HG1 THR A 68 71.087 1.767 4.775 1.00 0.11 H new ATOM 0 HG21 THR A 68 70.603 2.147 1.255 1.00 0.12 H new ATOM 0 HG22 THR A 68 69.260 0.980 1.188 1.00 0.12 H new ATOM 0 HG23 THR A 68 69.031 2.556 1.982 1.00 0.12 H new ATOM 737 N TYR A 69 68.155 2.310 5.376 1.00 0.09 N ATOM 738 CA TYR A 69 67.290 3.419 5.767 1.00 0.10 C ATOM 739 C TYR A 69 68.029 4.742 5.601 1.00 0.10 C ATOM 740 O TYR A 69 69.222 4.830 5.894 1.00 0.09 O ATOM 741 CB TYR A 69 66.860 3.255 7.225 1.00 0.12 C ATOM 742 CG TYR A 69 66.168 1.942 7.505 1.00 0.16 C ATOM 743 CD1 TYR A 69 66.919 0.826 7.893 1.00 0.26 C ATOM 744 CD2 TYR A 69 64.777 1.841 7.380 1.00 0.16 C ATOM 745 CE1 TYR A 69 66.279 -0.391 8.155 1.00 0.30 C ATOM 746 CE2 TYR A 69 64.138 0.623 7.641 1.00 0.20 C ATOM 747 CZ TYR A 69 64.888 -0.493 8.028 1.00 0.24 C ATOM 748 OH TYR A 69 64.258 -1.693 8.286 1.00 0.29 O ATOM 0 H TYR A 69 68.862 2.058 6.067 1.00 0.09 H new ATOM 0 HA TYR A 69 66.407 3.418 5.127 1.00 0.10 H new ATOM 0 HB2 TYR A 69 67.738 3.338 7.866 1.00 0.12 H new ATOM 0 HB3 TYR A 69 66.191 4.073 7.493 1.00 0.12 H new ATOM 0 HD1 TYR A 69 67.992 0.904 7.990 1.00 0.26 H new ATOM 0 HD2 TYR A 69 64.197 2.702 7.082 1.00 0.16 H new ATOM 0 HE1 TYR A 69 66.858 -1.252 8.455 1.00 0.30 H new ATOM 0 HE2 TYR A 69 63.065 0.545 7.544 1.00 0.20 H new ATOM 0 HH TYR A 69 63.293 -1.591 8.152 1.00 0.29 H new ATOM 758 N ILE A 70 67.324 5.769 5.133 1.00 0.12 N ATOM 759 CA ILE A 70 67.946 7.080 4.948 1.00 0.13 C ATOM 760 C ILE A 70 67.666 7.964 6.171 1.00 0.13 C ATOM 761 O ILE A 70 66.507 8.329 6.378 1.00 0.16 O ATOM 762 CB ILE A 70 67.386 7.800 3.712 1.00 0.17 C ATOM 763 CG1 ILE A 70 67.342 6.876 2.487 1.00 0.18 C ATOM 764 CG2 ILE A 70 68.287 8.991 3.390 1.00 0.19 C ATOM 765 CD1 ILE A 70 66.583 7.566 1.349 1.00 0.34 C ATOM 0 H ILE A 70 66.337 5.723 4.878 1.00 0.12 H new ATOM 0 HA ILE A 70 69.016 6.917 4.817 1.00 0.13 H new ATOM 0 HB ILE A 70 66.368 8.120 3.936 1.00 0.17 H new ATOM 0 HG12 ILE A 70 68.355 6.632 2.167 1.00 0.18 H new ATOM 0 HG13 ILE A 70 66.854 5.936 2.745 1.00 0.18 H new ATOM 0 HG21 ILE A 70 67.902 9.512 2.514 1.00 0.19 H new ATOM 0 HG22 ILE A 70 68.305 9.674 4.240 1.00 0.19 H new ATOM 0 HG23 ILE A 70 69.298 8.638 3.186 1.00 0.19 H new ATOM 0 HD11 ILE A 70 66.553 6.908 0.480 1.00 0.34 H new ATOM 0 HD12 ILE A 70 65.566 7.787 1.672 1.00 0.34 H new ATOM 0 HD13 ILE A 70 67.090 8.494 1.084 1.00 0.34 H new ATOM 777 N PRO A 71 68.648 8.321 6.979 1.00 0.13 N ATOM 778 CA PRO A 71 68.388 9.185 8.175 1.00 0.14 C ATOM 779 C PRO A 71 67.693 10.494 7.798 1.00 0.14 C ATOM 780 O PRO A 71 66.778 10.941 8.490 1.00 0.14 O ATOM 781 CB PRO A 71 69.771 9.439 8.794 1.00 0.16 C ATOM 782 CG PRO A 71 70.772 8.980 7.788 1.00 0.18 C ATOM 783 CD PRO A 71 70.073 7.945 6.910 1.00 0.16 C ATOM 0 HA PRO A 71 67.711 8.699 8.877 1.00 0.14 H new ATOM 0 HB2 PRO A 71 69.906 10.496 9.022 1.00 0.16 H new ATOM 0 HB3 PRO A 71 69.883 8.894 9.731 1.00 0.16 H new ATOM 0 HG2 PRO A 71 71.129 9.817 7.189 1.00 0.18 H new ATOM 0 HG3 PRO A 71 71.642 8.545 8.279 1.00 0.18 H new ATOM 0 HD2 PRO A 71 70.444 7.975 5.886 1.00 0.16 H new ATOM 0 HD3 PRO A 71 70.237 6.933 7.279 1.00 0.16 H new ATOM 791 N VAL A 72 68.132 11.104 6.701 1.00 0.16 N ATOM 792 CA VAL A 72 67.505 12.324 6.203 1.00 0.19 C ATOM 793 C VAL A 72 67.408 12.261 4.682 1.00 0.21 C ATOM 794 O VAL A 72 68.327 11.780 4.017 1.00 0.30 O ATOM 795 CB VAL A 72 68.316 13.555 6.626 1.00 0.20 C ATOM 796 CG1 VAL A 72 67.594 14.827 6.177 1.00 1.34 C ATOM 797 CG2 VAL A 72 68.465 13.578 8.150 1.00 1.40 C ATOM 0 H VAL A 72 68.918 10.774 6.141 1.00 0.16 H new ATOM 0 HA VAL A 72 66.505 12.407 6.628 1.00 0.19 H new ATOM 0 HB VAL A 72 69.301 13.507 6.162 1.00 0.20 H new ATOM 0 HG11 VAL A 72 68.173 15.700 6.479 1.00 1.34 H new ATOM 0 HG12 VAL A 72 67.486 14.821 5.092 1.00 1.34 H new ATOM 0 HG13 VAL A 72 66.608 14.868 6.639 1.00 1.34 H new ATOM 0 HG21 VAL A 72 69.042 14.454 8.446 1.00 1.40 H new ATOM 0 HG22 VAL A 72 67.478 13.620 8.611 1.00 1.40 H new ATOM 0 HG23 VAL A 72 68.981 12.676 8.479 1.00 1.40 H new ATOM 807 N GLN A 73 66.301 12.752 4.129 1.00 0.34 N ATOM 808 CA GLN A 73 66.103 12.710 2.683 1.00 0.41 C ATOM 809 C GLN A 73 67.248 13.424 1.968 1.00 0.28 C ATOM 810 O GLN A 73 67.576 14.566 2.291 1.00 0.37 O ATOM 811 CB GLN A 73 64.775 13.378 2.320 1.00 0.66 C ATOM 812 CG GLN A 73 64.505 13.204 0.823 1.00 1.37 C ATOM 813 CD GLN A 73 63.283 14.022 0.416 1.00 1.56 C ATOM 814 OE1 GLN A 73 63.249 15.234 0.627 1.00 1.56 O ATOM 815 NE2 GLN A 73 62.273 13.428 -0.157 1.00 2.32 N ATOM 0 H GLN A 73 65.537 13.178 4.653 1.00 0.34 H new ATOM 0 HA GLN A 73 66.083 11.668 2.365 1.00 0.41 H new ATOM 0 HB2 GLN A 73 63.964 12.937 2.900 1.00 0.66 H new ATOM 0 HB3 GLN A 73 64.808 14.438 2.573 1.00 0.66 H new ATOM 0 HG2 GLN A 73 65.375 13.523 0.248 1.00 1.37 H new ATOM 0 HG3 GLN A 73 64.341 12.151 0.594 1.00 1.37 H new ATOM 0 HE21 GLN A 73 62.304 12.423 -0.331 1.00 2.32 H new ATOM 0 HE22 GLN A 73 61.452 13.968 -0.431 1.00 2.32 H new ATOM 824 N ASP A 74 67.851 12.744 0.995 1.00 0.27 N ATOM 825 CA ASP A 74 68.997 13.295 0.277 1.00 0.39 C ATOM 826 C ASP A 74 68.679 13.439 -1.217 1.00 0.34 C ATOM 827 O ASP A 74 68.909 12.502 -1.985 1.00 0.32 O ATOM 828 CB ASP A 74 70.198 12.364 0.470 1.00 0.60 C ATOM 829 CG ASP A 74 71.500 13.155 0.424 1.00 1.00 C ATOM 830 OD1 ASP A 74 71.731 13.825 -0.569 1.00 1.52 O ATOM 831 OD2 ASP A 74 72.247 13.076 1.386 1.00 1.61 O ATOM 0 H ASP A 74 67.566 11.814 0.687 1.00 0.27 H new ATOM 0 HA ASP A 74 69.228 14.284 0.672 1.00 0.39 H new ATOM 0 HB2 ASP A 74 70.114 11.846 1.425 1.00 0.60 H new ATOM 0 HB3 ASP A 74 70.202 11.600 -0.308 1.00 0.60 H new ATOM 836 N PRO A 75 68.150 14.564 -1.653 1.00 0.36 N ATOM 837 CA PRO A 75 67.863 14.781 -3.108 1.00 0.36 C ATOM 838 C PRO A 75 69.116 14.668 -3.973 1.00 0.29 C ATOM 839 O PRO A 75 69.044 14.273 -5.137 1.00 0.30 O ATOM 840 CB PRO A 75 67.292 16.201 -3.170 1.00 0.47 C ATOM 841 CG PRO A 75 66.771 16.462 -1.799 1.00 0.53 C ATOM 842 CD PRO A 75 67.736 15.742 -0.864 1.00 0.45 C ATOM 0 HA PRO A 75 67.180 14.025 -3.496 1.00 0.36 H new ATOM 0 HB2 PRO A 75 68.059 16.924 -3.446 1.00 0.47 H new ATOM 0 HB3 PRO A 75 66.500 16.277 -3.915 1.00 0.47 H new ATOM 0 HG2 PRO A 75 66.739 17.531 -1.586 1.00 0.53 H new ATOM 0 HG3 PRO A 75 65.755 16.084 -1.685 1.00 0.53 H new ATOM 0 HD2 PRO A 75 68.587 16.370 -0.601 1.00 0.45 H new ATOM 0 HD3 PRO A 75 67.253 15.453 0.069 1.00 0.45 H new ATOM 850 N LYS A 76 70.264 15.016 -3.398 1.00 0.26 N ATOM 851 CA LYS A 76 71.527 14.956 -4.132 1.00 0.26 C ATOM 852 C LYS A 76 71.861 13.524 -4.556 1.00 0.22 C ATOM 853 O LYS A 76 72.451 13.304 -5.615 1.00 0.22 O ATOM 854 CB LYS A 76 72.661 15.524 -3.276 1.00 0.28 C ATOM 855 CG LYS A 76 73.946 15.603 -4.107 1.00 0.36 C ATOM 856 CD LYS A 76 75.052 16.263 -3.281 1.00 0.82 C ATOM 857 CE LYS A 76 75.461 15.332 -2.139 1.00 0.97 C ATOM 858 NZ LYS A 76 76.785 15.757 -1.603 1.00 1.84 N ATOM 0 H LYS A 76 70.347 15.340 -2.434 1.00 0.26 H new ATOM 0 HA LYS A 76 71.417 15.558 -5.034 1.00 0.26 H new ATOM 0 HB2 LYS A 76 72.392 16.515 -2.910 1.00 0.28 H new ATOM 0 HB3 LYS A 76 72.820 14.893 -2.401 1.00 0.28 H new ATOM 0 HG2 LYS A 76 74.255 14.604 -4.414 1.00 0.36 H new ATOM 0 HG3 LYS A 76 73.768 16.175 -5.017 1.00 0.36 H new ATOM 0 HD2 LYS A 76 75.913 16.480 -3.914 1.00 0.82 H new ATOM 0 HD3 LYS A 76 74.703 17.215 -2.881 1.00 0.82 H new ATOM 0 HE2 LYS A 76 74.711 15.357 -1.348 1.00 0.97 H new ATOM 0 HE3 LYS A 76 75.514 14.303 -2.495 1.00 0.97 H new ATOM 0 HZ1 LYS A 76 77.064 15.124 -0.826 1.00 1.84 H new ATOM 0 HZ2 LYS A 76 77.497 15.711 -2.360 1.00 1.84 H new ATOM 0 HZ3 LYS A 76 76.719 16.732 -1.248 1.00 1.84 H new ATOM 872 N LEU A 77 71.473 12.549 -3.737 1.00 0.20 N ATOM 873 CA LEU A 77 71.791 11.155 -4.028 1.00 0.20 C ATOM 874 C LEU A 77 71.248 10.750 -5.396 1.00 0.19 C ATOM 875 O LEU A 77 71.901 10.011 -6.132 1.00 0.19 O ATOM 876 CB LEU A 77 71.199 10.247 -2.947 1.00 0.23 C ATOM 877 CG LEU A 77 71.660 8.806 -3.172 1.00 0.25 C ATOM 878 CD1 LEU A 77 73.147 8.686 -2.832 1.00 0.26 C ATOM 879 CD2 LEU A 77 70.856 7.869 -2.269 1.00 0.27 C ATOM 0 H LEU A 77 70.944 12.696 -2.877 1.00 0.20 H new ATOM 0 HA LEU A 77 72.875 11.046 -4.039 1.00 0.20 H new ATOM 0 HB2 LEU A 77 71.512 10.589 -1.960 1.00 0.23 H new ATOM 0 HB3 LEU A 77 70.110 10.298 -2.972 1.00 0.23 H new ATOM 0 HG LEU A 77 71.503 8.533 -4.215 1.00 0.25 H new ATOM 0 HD11 LEU A 77 73.475 7.659 -2.992 1.00 0.26 H new ATOM 0 HD12 LEU A 77 73.722 9.355 -3.473 1.00 0.26 H new ATOM 0 HD13 LEU A 77 73.305 8.958 -1.788 1.00 0.26 H new ATOM 0 HD21 LEU A 77 71.183 6.841 -2.428 1.00 0.27 H new ATOM 0 HD22 LEU A 77 71.015 8.143 -1.226 1.00 0.27 H new ATOM 0 HD23 LEU A 77 69.796 7.954 -2.509 1.00 0.27 H new ATOM 891 N LEU A 78 70.071 11.258 -5.751 1.00 0.20 N ATOM 892 CA LEU A 78 69.458 10.911 -7.028 1.00 0.24 C ATOM 893 C LEU A 78 70.389 11.283 -8.176 1.00 0.21 C ATOM 894 O LEU A 78 70.673 10.470 -9.056 1.00 0.22 O ATOM 895 CB LEU A 78 68.133 11.661 -7.193 1.00 0.31 C ATOM 896 CG LEU A 78 67.194 11.336 -6.029 1.00 0.37 C ATOM 897 CD1 LEU A 78 65.916 12.168 -6.163 1.00 0.45 C ATOM 898 CD2 LEU A 78 66.829 9.850 -6.057 1.00 0.47 C ATOM 0 H LEU A 78 69.528 11.905 -5.179 1.00 0.20 H new ATOM 0 HA LEU A 78 69.275 9.837 -7.044 1.00 0.24 H new ATOM 0 HB2 LEU A 78 68.317 12.735 -7.233 1.00 0.31 H new ATOM 0 HB3 LEU A 78 67.664 11.383 -8.137 1.00 0.31 H new ATOM 0 HG LEU A 78 67.693 11.570 -5.089 1.00 0.37 H new ATOM 0 HD11 LEU A 78 65.244 11.939 -5.335 1.00 0.45 H new ATOM 0 HD12 LEU A 78 66.168 13.228 -6.143 1.00 0.45 H new ATOM 0 HD13 LEU A 78 65.424 11.930 -7.106 1.00 0.45 H new ATOM 0 HD21 LEU A 78 66.160 9.624 -5.226 1.00 0.47 H new ATOM 0 HD22 LEU A 78 66.331 9.615 -6.998 1.00 0.47 H new ATOM 0 HD23 LEU A 78 67.735 9.251 -5.967 1.00 0.47 H new ATOM 910 N ASP A 79 70.907 12.503 -8.130 1.00 0.20 N ATOM 911 CA ASP A 79 71.760 12.997 -9.203 1.00 0.23 C ATOM 912 C ASP A 79 73.012 12.138 -9.342 1.00 0.22 C ATOM 913 O ASP A 79 73.428 11.812 -10.454 1.00 0.25 O ATOM 914 CB ASP A 79 72.159 14.450 -8.928 1.00 0.24 C ATOM 915 CG ASP A 79 70.928 15.353 -8.931 1.00 0.87 C ATOM 916 OD1 ASP A 79 69.985 15.049 -9.645 1.00 1.83 O ATOM 917 OD2 ASP A 79 70.946 16.341 -8.215 1.00 0.84 O ATOM 0 H ASP A 79 70.754 13.164 -7.368 1.00 0.20 H new ATOM 0 HA ASP A 79 71.199 12.945 -10.136 1.00 0.23 H new ATOM 0 HB2 ASP A 79 72.665 14.518 -7.965 1.00 0.24 H new ATOM 0 HB3 ASP A 79 72.867 14.788 -9.685 1.00 0.24 H new ATOM 922 N ASN A 80 73.599 11.755 -8.212 1.00 0.20 N ATOM 923 CA ASN A 80 74.822 10.961 -8.240 1.00 0.22 C ATOM 924 C ASN A 80 74.589 9.632 -8.960 1.00 0.23 C ATOM 925 O ASN A 80 75.335 9.268 -9.871 1.00 0.26 O ATOM 926 CB ASN A 80 75.288 10.691 -6.806 1.00 0.22 C ATOM 927 CG ASN A 80 76.752 10.264 -6.801 1.00 0.27 C ATOM 928 OD1 ASN A 80 77.077 9.160 -6.365 1.00 0.64 O ATOM 929 ND2 ASN A 80 77.662 11.078 -7.264 1.00 0.66 N ATOM 0 H ASN A 80 73.254 11.978 -7.278 1.00 0.20 H new ATOM 0 HA ASN A 80 75.587 11.519 -8.780 1.00 0.22 H new ATOM 0 HB2 ASN A 80 75.161 11.588 -6.199 1.00 0.22 H new ATOM 0 HB3 ASN A 80 74.673 9.912 -6.356 1.00 0.22 H new ATOM 0 HD21 ASN A 80 78.643 10.799 -7.265 1.00 0.66 H new ATOM 0 HD22 ASN A 80 77.392 11.993 -7.625 1.00 0.66 H new ATOM 936 N LEU A 81 73.529 8.927 -8.577 1.00 0.20 N ATOM 937 CA LEU A 81 73.225 7.639 -9.191 1.00 0.21 C ATOM 938 C LEU A 81 73.034 7.776 -10.697 1.00 0.24 C ATOM 939 O LEU A 81 73.418 6.882 -11.450 1.00 0.27 O ATOM 940 CB LEU A 81 71.962 7.042 -8.565 1.00 0.20 C ATOM 941 CG LEU A 81 72.154 6.872 -7.055 1.00 0.20 C ATOM 942 CD1 LEU A 81 70.849 6.376 -6.429 1.00 0.19 C ATOM 943 CD2 LEU A 81 73.260 5.848 -6.786 1.00 0.24 C ATOM 0 H LEU A 81 72.873 9.221 -7.853 1.00 0.20 H new ATOM 0 HA LEU A 81 74.070 6.975 -9.011 1.00 0.21 H new ATOM 0 HB2 LEU A 81 71.108 7.691 -8.760 1.00 0.20 H new ATOM 0 HB3 LEU A 81 71.741 6.078 -9.022 1.00 0.20 H new ATOM 0 HG LEU A 81 72.432 7.831 -6.619 1.00 0.20 H new ATOM 0 HD11 LEU A 81 70.984 6.255 -5.354 1.00 0.19 H new ATOM 0 HD12 LEU A 81 70.057 7.102 -6.615 1.00 0.19 H new ATOM 0 HD13 LEU A 81 70.575 5.418 -6.871 1.00 0.19 H new ATOM 0 HD21 LEU A 81 73.393 5.730 -5.711 1.00 0.24 H new ATOM 0 HD22 LEU A 81 72.983 4.889 -7.224 1.00 0.24 H new ATOM 0 HD23 LEU A 81 74.193 6.194 -7.231 1.00 0.24 H new ATOM 955 N LEU A 82 72.441 8.886 -11.134 1.00 0.25 N ATOM 956 CA LEU A 82 72.232 9.096 -12.563 1.00 0.29 C ATOM 957 C LEU A 82 73.561 9.258 -13.295 1.00 0.32 C ATOM 958 O LEU A 82 73.760 8.666 -14.355 1.00 0.36 O ATOM 959 CB LEU A 82 71.346 10.321 -12.807 1.00 0.30 C ATOM 960 CG LEU A 82 69.956 10.089 -12.208 1.00 0.29 C ATOM 961 CD1 LEU A 82 69.138 11.378 -12.308 1.00 0.32 C ATOM 962 CD2 LEU A 82 69.240 8.981 -12.982 1.00 0.32 C ATOM 0 H LEU A 82 72.104 9.638 -10.533 1.00 0.25 H new ATOM 0 HA LEU A 82 71.728 8.214 -12.957 1.00 0.29 H new ATOM 0 HB2 LEU A 82 71.801 11.204 -12.359 1.00 0.30 H new ATOM 0 HB3 LEU A 82 71.263 10.513 -13.877 1.00 0.30 H new ATOM 0 HG LEU A 82 70.059 9.796 -11.163 1.00 0.29 H new ATOM 0 HD11 LEU A 82 68.148 11.215 -11.882 1.00 0.32 H new ATOM 0 HD12 LEU A 82 69.643 12.173 -11.759 1.00 0.32 H new ATOM 0 HD13 LEU A 82 69.040 11.666 -13.355 1.00 0.32 H new ATOM 0 HD21 LEU A 82 68.251 8.818 -12.553 1.00 0.32 H new ATOM 0 HD22 LEU A 82 69.139 9.274 -14.027 1.00 0.32 H new ATOM 0 HD23 LEU A 82 69.819 8.060 -12.918 1.00 0.32 H new ATOM 974 N THR A 83 74.486 10.017 -12.713 1.00 0.32 N ATOM 975 CA THR A 83 75.788 10.228 -13.345 1.00 0.36 C ATOM 976 C THR A 83 76.541 8.911 -13.545 1.00 0.37 C ATOM 977 O THR A 83 77.281 8.758 -14.518 1.00 0.41 O ATOM 978 CB THR A 83 76.632 11.172 -12.486 1.00 0.36 C ATOM 979 OG1 THR A 83 75.891 12.353 -12.218 1.00 0.40 O ATOM 980 CG2 THR A 83 77.919 11.534 -13.229 1.00 0.32 C ATOM 0 H THR A 83 74.363 10.491 -11.818 1.00 0.32 H new ATOM 0 HA THR A 83 75.613 10.669 -14.326 1.00 0.36 H new ATOM 0 HB THR A 83 76.886 10.678 -11.548 1.00 0.36 H new ATOM 0 HG1 THR A 83 75.215 12.167 -11.533 1.00 0.40 H new ATOM 0 HG21 THR A 83 78.517 12.206 -12.614 1.00 0.32 H new ATOM 0 HG22 THR A 83 78.488 10.627 -13.434 1.00 0.32 H new ATOM 0 HG23 THR A 83 77.670 12.027 -14.169 1.00 0.32 H new ATOM 988 N LYS A 84 76.356 7.964 -12.629 1.00 0.34 N ATOM 989 CA LYS A 84 77.008 6.658 -12.748 1.00 0.36 C ATOM 990 C LYS A 84 76.261 5.675 -13.661 1.00 0.36 C ATOM 991 O LYS A 84 76.723 4.550 -13.847 1.00 0.37 O ATOM 992 CB LYS A 84 77.211 6.028 -11.371 1.00 0.35 C ATOM 993 CG LYS A 84 78.103 6.934 -10.519 1.00 0.38 C ATOM 994 CD LYS A 84 78.568 6.176 -9.273 1.00 1.08 C ATOM 995 CE LYS A 84 77.367 5.837 -8.386 1.00 1.07 C ATOM 996 NZ LYS A 84 76.684 7.095 -7.973 1.00 2.15 N ATOM 0 H LYS A 84 75.767 8.072 -11.803 1.00 0.34 H new ATOM 0 HA LYS A 84 77.973 6.852 -13.217 1.00 0.36 H new ATOM 0 HB2 LYS A 84 76.248 5.883 -10.881 1.00 0.35 H new ATOM 0 HB3 LYS A 84 77.668 5.044 -11.474 1.00 0.35 H new ATOM 0 HG2 LYS A 84 78.965 7.262 -11.100 1.00 0.38 H new ATOM 0 HG3 LYS A 84 77.555 7.830 -10.228 1.00 0.38 H new ATOM 0 HD2 LYS A 84 79.084 5.261 -9.565 1.00 1.08 H new ATOM 0 HD3 LYS A 84 79.283 6.781 -8.715 1.00 1.08 H new ATOM 0 HE2 LYS A 84 76.672 5.194 -8.926 1.00 1.07 H new ATOM 0 HE3 LYS A 84 77.696 5.283 -7.506 1.00 1.07 H new ATOM 0 HZ1 LYS A 84 76.014 6.890 -7.205 1.00 2.15 H new ATOM 0 HZ2 LYS A 84 77.391 7.781 -7.641 1.00 2.15 H new ATOM 0 HZ3 LYS A 84 76.169 7.493 -8.784 1.00 2.15 H new ATOM 1010 N ASN A 85 75.113 6.073 -14.208 1.00 0.35 N ATOM 1011 CA ASN A 85 74.297 5.176 -15.022 1.00 0.36 C ATOM 1012 C ASN A 85 73.811 3.987 -14.194 1.00 0.33 C ATOM 1013 O ASN A 85 73.801 2.846 -14.657 1.00 0.35 O ATOM 1014 CB ASN A 85 75.086 4.685 -16.245 1.00 0.42 C ATOM 1015 CG ASN A 85 75.661 5.868 -17.016 1.00 0.43 C ATOM 1016 OD1 ASN A 85 76.828 5.844 -17.411 1.00 0.85 O ATOM 1017 ND2 ASN A 85 74.911 6.909 -17.255 1.00 0.94 N ATOM 0 H ASN A 85 74.728 7.011 -14.102 1.00 0.35 H new ATOM 0 HA ASN A 85 73.428 5.733 -15.371 1.00 0.36 H new ATOM 0 HB2 ASN A 85 75.892 4.025 -15.925 1.00 0.42 H new ATOM 0 HB3 ASN A 85 74.435 4.101 -16.895 1.00 0.42 H new ATOM 0 HD21 ASN A 85 75.291 7.704 -17.769 1.00 0.94 H new ATOM 0 HD22 ASN A 85 73.945 6.928 -16.928 1.00 0.94 H new ATOM 1024 N VAL A 86 73.396 4.268 -12.960 1.00 0.30 N ATOM 1025 CA VAL A 86 72.829 3.235 -12.099 1.00 0.26 C ATOM 1026 C VAL A 86 71.308 3.243 -12.231 1.00 0.23 C ATOM 1027 O VAL A 86 70.697 4.309 -12.321 1.00 0.26 O ATOM 1028 CB VAL A 86 73.229 3.488 -10.641 1.00 0.26 C ATOM 1029 CG1 VAL A 86 72.689 2.368 -9.746 1.00 0.24 C ATOM 1030 CG2 VAL A 86 74.756 3.521 -10.523 1.00 0.30 C ATOM 0 H VAL A 86 73.442 5.195 -12.538 1.00 0.30 H new ATOM 0 HA VAL A 86 73.213 2.262 -12.404 1.00 0.26 H new ATOM 0 HB VAL A 86 72.810 4.443 -10.324 1.00 0.26 H new ATOM 0 HG11 VAL A 86 72.978 2.557 -8.712 1.00 0.24 H new ATOM 0 HG12 VAL A 86 71.602 2.337 -9.818 1.00 0.24 H new ATOM 0 HG13 VAL A 86 73.102 1.413 -10.070 1.00 0.24 H new ATOM 0 HG21 VAL A 86 75.037 3.701 -9.485 1.00 0.30 H new ATOM 0 HG22 VAL A 86 75.167 2.566 -10.850 1.00 0.30 H new ATOM 0 HG23 VAL A 86 75.152 4.320 -11.150 1.00 0.30 H new ATOM 1040 N LYS A 87 70.702 2.059 -12.242 1.00 0.21 N ATOM 1041 CA LYS A 87 69.259 1.965 -12.442 1.00 0.23 C ATOM 1042 C LYS A 87 68.525 2.569 -11.250 1.00 0.21 C ATOM 1043 O LYS A 87 68.830 2.253 -10.102 1.00 0.23 O ATOM 1044 CB LYS A 87 68.843 0.504 -12.620 1.00 0.24 C ATOM 1045 CG LYS A 87 67.362 0.438 -12.995 1.00 0.30 C ATOM 1046 CD LYS A 87 66.921 -1.024 -13.090 1.00 0.86 C ATOM 1047 CE LYS A 87 65.489 -1.093 -13.622 1.00 1.03 C ATOM 1048 NZ LYS A 87 65.493 -0.838 -15.091 1.00 1.92 N ATOM 0 H LYS A 87 71.178 1.165 -12.117 1.00 0.21 H new ATOM 0 HA LYS A 87 68.995 2.520 -13.342 1.00 0.23 H new ATOM 0 HB2 LYS A 87 69.447 0.035 -13.397 1.00 0.24 H new ATOM 0 HB3 LYS A 87 69.021 -0.051 -11.699 1.00 0.24 H new ATOM 0 HG2 LYS A 87 66.764 0.961 -12.249 1.00 0.30 H new ATOM 0 HG3 LYS A 87 67.195 0.941 -13.947 1.00 0.30 H new ATOM 0 HD2 LYS A 87 67.592 -1.575 -13.749 1.00 0.86 H new ATOM 0 HD3 LYS A 87 66.979 -1.497 -12.109 1.00 0.86 H new ATOM 0 HE2 LYS A 87 65.059 -2.072 -13.413 1.00 1.03 H new ATOM 0 HE3 LYS A 87 64.865 -0.356 -13.116 1.00 1.03 H new ATOM 0 HZ1 LYS A 87 64.569 -1.098 -15.491 1.00 1.92 H new ATOM 0 HZ2 LYS A 87 65.676 0.170 -15.268 1.00 1.92 H new ATOM 0 HZ3 LYS A 87 66.237 -1.408 -15.540 1.00 1.92 H new ATOM 1062 N VAL A 88 67.528 3.407 -11.524 1.00 0.22 N ATOM 1063 CA VAL A 88 66.793 4.083 -10.456 1.00 0.20 C ATOM 1064 C VAL A 88 65.289 3.927 -10.666 1.00 0.21 C ATOM 1065 O VAL A 88 64.777 4.136 -11.766 1.00 0.25 O ATOM 1066 CB VAL A 88 67.163 5.572 -10.415 1.00 0.24 C ATOM 1067 CG1 VAL A 88 66.469 6.247 -9.228 1.00 0.24 C ATOM 1068 CG2 VAL A 88 68.679 5.727 -10.258 1.00 0.26 C ATOM 0 H VAL A 88 67.212 3.633 -12.467 1.00 0.22 H new ATOM 0 HA VAL A 88 67.066 3.625 -9.505 1.00 0.20 H new ATOM 0 HB VAL A 88 66.840 6.040 -11.345 1.00 0.24 H new ATOM 0 HG11 VAL A 88 66.735 7.304 -9.204 1.00 0.24 H new ATOM 0 HG12 VAL A 88 65.389 6.147 -9.333 1.00 0.24 H new ATOM 0 HG13 VAL A 88 66.789 5.771 -8.301 1.00 0.24 H new ATOM 0 HG21 VAL A 88 68.935 6.786 -10.230 1.00 0.26 H new ATOM 0 HG22 VAL A 88 68.999 5.251 -9.331 1.00 0.26 H new ATOM 0 HG23 VAL A 88 69.182 5.254 -11.101 1.00 0.26 H new ATOM 1078 N VAL A 89 64.591 3.557 -9.595 1.00 0.19 N ATOM 1079 CA VAL A 89 63.135 3.419 -9.642 1.00 0.22 C ATOM 1080 C VAL A 89 62.501 4.309 -8.580 1.00 0.22 C ATOM 1081 O VAL A 89 62.942 4.316 -7.433 1.00 0.19 O ATOM 1082 CB VAL A 89 62.722 1.964 -9.382 1.00 0.24 C ATOM 1083 CG1 VAL A 89 61.211 1.819 -9.583 1.00 0.21 C ATOM 1084 CG2 VAL A 89 63.452 1.022 -10.345 1.00 0.30 C ATOM 0 H VAL A 89 65.006 3.348 -8.687 1.00 0.19 H new ATOM 0 HA VAL A 89 62.793 3.717 -10.633 1.00 0.22 H new ATOM 0 HB VAL A 89 62.988 1.701 -8.358 1.00 0.24 H new ATOM 0 HG11 VAL A 89 60.917 0.786 -9.399 1.00 0.21 H new ATOM 0 HG12 VAL A 89 60.687 2.475 -8.888 1.00 0.21 H new ATOM 0 HG13 VAL A 89 60.952 2.093 -10.606 1.00 0.21 H new ATOM 0 HG21 VAL A 89 63.149 -0.006 -10.148 1.00 0.30 H new ATOM 0 HG22 VAL A 89 63.199 1.285 -11.372 1.00 0.30 H new ATOM 0 HG23 VAL A 89 64.528 1.117 -10.201 1.00 0.30 H new ATOM 1094 N GLY A 90 61.457 5.046 -8.950 1.00 0.27 N ATOM 1095 CA GLY A 90 60.779 5.928 -8.000 1.00 0.30 C ATOM 1096 C GLY A 90 59.324 5.515 -7.801 1.00 0.50 C ATOM 1097 O GLY A 90 58.582 5.341 -8.768 1.00 0.73 O ATOM 0 H GLY A 90 61.064 5.052 -9.891 1.00 0.27 H new ATOM 0 HA2 GLY A 90 61.300 5.904 -7.043 1.00 0.30 H new ATOM 0 HA3 GLY A 90 60.821 6.956 -8.361 1.00 0.30 H new