USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 447 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 83 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 118 THR OG1 : rot 180:sc= 0.0345 USER MOD Set 2.1: A 59 TYR OH : rot 180:sc= 0.303 USER MOD Set 2.2: A 62 LYS NZ :NH3+ 169:sc= 0.324 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= -0.636 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -154:sc= -0.351 (180deg=-1.32!) USER MOD Single : A 84 ASN : amide:sc= -0.0403 X(o=-0.04,f=0.054) USER MOD Single : A 85 THR OG1 : rot -88:sc= 1.22 USER MOD Single : A 86 SER OG : rot -44:sc= 0.0153 USER MOD Single : A 92 THR OG1 : rot 74:sc= 0.811 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 98 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 99 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.177) USER MOD Single : A 100 ASN : amide:sc= 0.581 K(o=0.58,f=-0.042) USER MOD Single : A 103 ASN : amide:sc= -1.44! C(o=-1.4!,f=-10!) USER MOD Single : A 105 MET CE :methyl -163:sc= -0.105 (180deg=-0.546) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 112 LYS NZ :NH3+ 152:sc= 1.27 (180deg=0.885) USER MOD Single : A 117 ASN : amide:sc= -0.0934 X(o=-0.093,f=0) USER MOD Single : A 119 LYS NZ :NH3+ 147:sc= 1.28 (180deg=1.09) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -5.132 -8.492 -2.572 1.00 0.65 N ATOM 116 CA VAL A 57 -3.919 -8.572 -3.366 1.00 0.65 C ATOM 117 C VAL A 57 -2.975 -9.627 -2.811 1.00 0.69 C ATOM 118 O VAL A 57 -2.686 -9.650 -1.614 1.00 0.68 O ATOM 119 CB VAL A 57 -3.181 -7.221 -3.376 1.00 0.57 C ATOM 120 CG1 VAL A 57 -2.083 -7.208 -4.428 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.152 -6.070 -3.582 1.00 0.56 C ATOM 0 HA VAL A 57 -4.216 -8.840 -4.380 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.711 -7.088 -2.402 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.577 -6.242 -4.414 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.363 -7.998 -4.212 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.520 -7.374 -5.412 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.604 -5.128 -3.585 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.666 -6.194 -4.535 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -4.883 -6.062 -2.774 1.00 0.56 H new ATOM 131 N LEU A 58 -2.496 -10.493 -3.688 1.00 0.80 N ATOM 132 CA LEU A 58 -1.519 -11.495 -3.310 1.00 0.86 C ATOM 133 C LEU A 58 -0.114 -10.976 -3.594 1.00 0.85 C ATOM 134 O LEU A 58 0.249 -10.749 -4.749 1.00 0.93 O ATOM 135 CB LEU A 58 -1.761 -12.795 -4.080 1.00 1.02 C ATOM 136 CG LEU A 58 -0.844 -13.953 -3.697 1.00 1.10 C ATOM 137 CD1 LEU A 58 -1.305 -14.560 -2.387 1.00 1.08 C ATOM 138 CD2 LEU A 58 -0.808 -15.004 -4.796 1.00 1.27 C ATOM 0 H LEU A 58 -2.770 -10.521 -4.670 1.00 0.80 H new ATOM 0 HA LEU A 58 -1.619 -11.699 -2.244 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -2.795 -13.104 -3.925 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -1.644 -12.596 -5.145 1.00 1.02 H new ATOM 0 HG LEU A 58 0.169 -13.571 -3.572 1.00 1.10 H new ATOM 0 HD11 LEU A 58 -0.647 -15.386 -2.118 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -1.275 -13.802 -1.604 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -2.325 -14.929 -2.496 1.00 1.08 H new ATOM 0 HD21 LEU A 58 -0.148 -15.819 -4.499 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -1.813 -15.393 -4.960 1.00 1.27 H new ATOM 0 HD23 LEU A 58 -0.438 -14.554 -5.717 1.00 1.27 H new ATOM 150 N TYR A 59 0.664 -10.770 -2.545 1.00 0.81 N ATOM 151 CA TYR A 59 2.035 -10.317 -2.703 1.00 0.83 C ATOM 152 C TYR A 59 2.995 -11.367 -2.129 1.00 0.90 C ATOM 153 O TYR A 59 2.991 -11.651 -0.928 1.00 0.87 O ATOM 154 CB TYR A 59 2.233 -8.927 -2.056 1.00 0.73 C ATOM 155 CG TYR A 59 2.527 -8.947 -0.572 1.00 0.67 C ATOM 156 CD1 TYR A 59 1.543 -9.249 0.358 1.00 0.63 C ATOM 157 CD2 TYR A 59 3.808 -8.686 -0.109 1.00 0.72 C ATOM 158 CE1 TYR A 59 1.830 -9.293 1.707 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.104 -8.722 1.239 1.00 0.73 C ATOM 160 CZ TYR A 59 3.112 -9.028 2.144 1.00 0.71 C ATOM 161 OH TYR A 59 3.402 -9.082 3.489 1.00 0.79 O ATOM 0 H TYR A 59 0.371 -10.909 -1.578 1.00 0.81 H new ATOM 0 HA TYR A 59 2.259 -10.203 -3.764 1.00 0.83 H new ATOM 0 HB2 TYR A 59 3.051 -8.419 -2.566 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.335 -8.333 -2.225 1.00 0.73 H new ATOM 0 HD1 TYR A 59 0.537 -9.453 0.021 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.589 -8.450 -0.817 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.054 -9.534 2.418 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.106 -8.512 1.581 1.00 0.73 H new ATOM 0 HH TYR A 59 4.349 -8.871 3.628 1.00 0.79 H new ATOM 171 N GLU A 60 3.755 -11.998 -3.023 1.00 1.03 N ATOM 172 CA GLU A 60 4.766 -12.997 -2.654 1.00 1.14 C ATOM 173 C GLU A 60 4.193 -14.119 -1.797 1.00 1.16 C ATOM 174 O GLU A 60 4.910 -14.775 -1.040 1.00 1.25 O ATOM 175 CB GLU A 60 5.928 -12.325 -1.945 1.00 1.15 C ATOM 176 CG GLU A 60 6.565 -11.246 -2.787 1.00 1.21 C ATOM 177 CD GLU A 60 7.206 -11.792 -4.047 1.00 2.02 C ATOM 178 OE1 GLU A 60 6.514 -11.879 -5.084 1.00 3.04 O ATOM 179 OE2 GLU A 60 8.402 -12.134 -4.016 1.00 1.94 O ATOM 0 H GLU A 60 3.689 -11.833 -4.027 1.00 1.03 H new ATOM 0 HA GLU A 60 5.121 -13.456 -3.577 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.578 -11.892 -1.008 1.00 1.15 H new ATOM 0 HB3 GLU A 60 6.678 -13.074 -1.690 1.00 1.15 H new ATOM 0 HG2 GLU A 60 5.810 -10.509 -3.058 1.00 1.21 H new ATOM 0 HG3 GLU A 60 7.319 -10.727 -2.196 1.00 1.21 H new ATOM 186 N GLY A 61 2.898 -14.318 -1.915 1.00 1.11 N ATOM 187 CA GLY A 61 2.253 -15.427 -1.240 1.00 1.17 C ATOM 188 C GLY A 61 1.263 -14.990 -0.176 1.00 1.11 C ATOM 189 O GLY A 61 0.365 -15.753 0.182 1.00 1.23 O ATOM 0 H GLY A 61 2.273 -13.731 -2.468 1.00 1.11 H new ATOM 0 HA2 GLY A 61 1.736 -16.040 -1.978 1.00 1.17 H new ATOM 0 HA3 GLY A 61 3.015 -16.056 -0.780 1.00 1.17 H new ATOM 193 N LYS A 62 1.411 -13.774 0.336 1.00 0.99 N ATOM 194 CA LYS A 62 0.505 -13.284 1.366 1.00 0.94 C ATOM 195 C LYS A 62 -0.603 -12.454 0.730 1.00 0.86 C ATOM 196 O LYS A 62 -0.401 -11.826 -0.306 1.00 0.80 O ATOM 197 CB LYS A 62 1.249 -12.441 2.403 1.00 0.87 C ATOM 198 CG LYS A 62 0.491 -12.270 3.711 1.00 0.89 C ATOM 199 CD LYS A 62 1.178 -11.289 4.648 1.00 0.91 C ATOM 200 CE LYS A 62 2.563 -11.761 5.057 1.00 1.15 C ATOM 201 NZ LYS A 62 3.236 -10.776 5.944 1.00 1.52 N ATOM 0 H LYS A 62 2.140 -13.117 0.059 1.00 0.99 H new ATOM 0 HA LYS A 62 0.072 -14.146 1.873 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.214 -12.904 2.610 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.452 -11.457 1.980 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.520 -11.921 3.500 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.398 -13.237 4.205 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.256 -10.317 4.160 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.565 -11.150 5.539 1.00 0.91 H new ATOM 0 HE2 LYS A 62 2.485 -12.720 5.570 1.00 1.15 H new ATOM 0 HE3 LYS A 62 3.170 -11.924 4.167 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 4.091 -11.204 6.353 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 3.500 -9.935 5.392 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 2.588 -10.499 6.709 1.00 1.52 H new ATOM 215 N GLU A 63 -1.767 -12.450 1.357 1.00 0.88 N ATOM 216 CA GLU A 63 -2.910 -11.714 0.840 1.00 0.82 C ATOM 217 C GLU A 63 -3.251 -10.525 1.723 1.00 0.70 C ATOM 218 O GLU A 63 -3.434 -10.659 2.936 1.00 0.74 O ATOM 219 CB GLU A 63 -4.127 -12.626 0.705 1.00 0.98 C ATOM 220 CG GLU A 63 -4.061 -13.553 -0.492 1.00 1.11 C ATOM 221 CD GLU A 63 -5.327 -14.362 -0.666 1.00 1.37 C ATOM 222 OE1 GLU A 63 -6.409 -13.758 -0.822 1.00 1.59 O ATOM 223 OE2 GLU A 63 -5.243 -15.609 -0.655 1.00 1.49 O ATOM 0 H GLU A 63 -1.946 -12.950 2.228 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.636 -11.341 -0.147 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -4.225 -13.223 1.611 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -5.024 -12.012 0.629 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -3.881 -12.966 -1.393 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -3.214 -14.229 -0.378 1.00 1.11 H new ATOM 230 N PHE A 64 -3.334 -9.364 1.102 1.00 0.59 N ATOM 231 CA PHE A 64 -3.705 -8.139 1.790 1.00 0.49 C ATOM 232 C PHE A 64 -4.884 -7.484 1.100 1.00 0.47 C ATOM 233 O PHE A 64 -5.289 -7.920 0.030 1.00 0.54 O ATOM 234 CB PHE A 64 -2.528 -7.164 1.837 1.00 0.39 C ATOM 235 CG PHE A 64 -1.863 -7.102 3.183 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.358 -6.276 4.179 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.746 -7.873 3.451 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.750 -6.224 5.419 1.00 0.63 C ATOM 239 CE2 PHE A 64 -0.131 -7.824 4.687 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.633 -6.999 5.673 1.00 0.64 C ATOM 0 H PHE A 64 -3.147 -9.242 0.107 1.00 0.59 H new ATOM 0 HA PHE A 64 -3.986 -8.397 2.811 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.792 -7.457 1.089 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.879 -6.168 1.566 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.228 -5.666 3.984 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.350 -8.522 2.684 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -2.147 -5.579 6.189 1.00 0.63 H new ATOM 0 HE2 PHE A 64 0.741 -8.430 4.881 1.00 0.56 H new ATOM 0 HZ PHE A 64 -0.155 -6.959 6.641 1.00 0.64 H new ATOM 250 N ASP A 65 -5.433 -6.449 1.716 1.00 0.42 N ATOM 251 CA ASP A 65 -6.547 -5.712 1.122 1.00 0.42 C ATOM 252 C ASP A 65 -6.123 -5.115 -0.207 1.00 0.39 C ATOM 253 O ASP A 65 -6.513 -5.587 -1.269 1.00 0.45 O ATOM 254 CB ASP A 65 -7.017 -4.575 2.036 1.00 0.43 C ATOM 255 CG ASP A 65 -8.332 -4.851 2.733 1.00 0.66 C ATOM 256 OD1 ASP A 65 -9.306 -5.247 2.058 1.00 1.23 O ATOM 257 OD2 ASP A 65 -8.411 -4.617 3.959 1.00 1.04 O ATOM 0 H ASP A 65 -5.130 -6.098 2.624 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.367 -6.416 0.980 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.251 -4.387 2.788 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.114 -3.664 1.445 1.00 0.43 H new ATOM 262 N TYR A 66 -5.291 -4.091 -0.128 1.00 0.33 N ATOM 263 CA TYR A 66 -4.835 -3.379 -1.308 1.00 0.33 C ATOM 264 C TYR A 66 -3.366 -3.023 -1.174 1.00 0.30 C ATOM 265 O TYR A 66 -3.015 -2.070 -0.488 1.00 0.28 O ATOM 266 CB TYR A 66 -5.660 -2.105 -1.510 1.00 0.36 C ATOM 267 CG TYR A 66 -7.116 -2.369 -1.812 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.533 -2.691 -3.098 1.00 0.61 C ATOM 269 CD2 TYR A 66 -8.075 -2.309 -0.808 1.00 0.49 C ATOM 270 CE1 TYR A 66 -8.861 -2.947 -3.374 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.408 -2.561 -1.078 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.794 -2.879 -2.363 1.00 0.74 C ATOM 273 OH TYR A 66 -11.119 -3.139 -2.638 1.00 0.92 O ATOM 0 H TYR A 66 -4.915 -3.732 0.750 1.00 0.33 H new ATOM 0 HA TYR A 66 -4.965 -4.028 -2.174 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.589 -1.490 -0.613 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -5.227 -1.527 -2.327 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -6.806 -2.742 -3.895 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -7.775 -2.062 0.199 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -9.167 -3.200 -4.378 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -10.142 -2.509 -0.287 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.647 -3.050 -1.817 1.00 0.92 H new ATOM 283 N VAL A 67 -2.499 -3.797 -1.807 1.00 0.33 N ATOM 284 CA VAL A 67 -1.082 -3.490 -1.787 1.00 0.31 C ATOM 285 C VAL A 67 -0.765 -2.525 -2.928 1.00 0.33 C ATOM 286 O VAL A 67 -1.294 -2.657 -4.036 1.00 0.41 O ATOM 287 CB VAL A 67 -0.190 -4.763 -1.847 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.904 -5.937 -1.191 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.251 -5.113 -3.261 1.00 0.41 C ATOM 0 H VAL A 67 -2.750 -4.633 -2.335 1.00 0.33 H new ATOM 0 HA VAL A 67 -0.848 -3.015 -0.834 1.00 0.31 H new ATOM 0 HB VAL A 67 0.721 -4.542 -1.291 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.269 -6.822 -1.239 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.115 -5.698 -0.149 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.840 -6.132 -1.715 1.00 0.36 H new ATOM 0 HG21 VAL A 67 0.870 -6.010 -3.238 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.627 -5.294 -3.882 1.00 0.41 H new ATOM 0 HG23 VAL A 67 0.826 -4.286 -3.678 1.00 0.41 H new ATOM 299 N PHE A 68 0.059 -1.535 -2.640 1.00 0.28 N ATOM 300 CA PHE A 68 0.405 -0.510 -3.611 1.00 0.30 C ATOM 301 C PHE A 68 1.639 -0.932 -4.391 1.00 0.27 C ATOM 302 O PHE A 68 2.469 -1.674 -3.886 1.00 0.24 O ATOM 303 CB PHE A 68 0.665 0.818 -2.894 1.00 0.30 C ATOM 304 CG PHE A 68 0.965 1.963 -3.821 1.00 0.35 C ATOM 305 CD1 PHE A 68 0.219 2.161 -4.971 1.00 0.41 C ATOM 306 CD2 PHE A 68 2.000 2.836 -3.544 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.502 3.210 -5.826 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.288 3.888 -4.392 1.00 0.44 C ATOM 309 CZ PHE A 68 1.539 4.074 -5.535 1.00 0.48 C ATOM 0 H PHE A 68 0.506 -1.417 -1.731 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.425 -0.381 -4.306 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.207 1.071 -2.291 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.502 0.691 -2.207 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -0.593 1.488 -5.203 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.592 2.694 -2.652 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.087 3.353 -6.720 1.00 0.46 H new ATOM 0 HE2 PHE A 68 3.098 4.563 -4.160 1.00 0.44 H new ATOM 0 HZ PHE A 68 1.763 4.894 -6.201 1.00 0.48 H new ATOM 319 N SER A 69 1.751 -0.472 -5.620 1.00 0.32 N ATOM 320 CA SER A 69 2.887 -0.815 -6.443 1.00 0.32 C ATOM 321 C SER A 69 3.869 0.349 -6.490 1.00 0.36 C ATOM 322 O SER A 69 3.548 1.439 -6.967 1.00 0.44 O ATOM 323 CB SER A 69 2.407 -1.184 -7.842 1.00 0.42 C ATOM 324 OG SER A 69 1.285 -2.050 -7.784 1.00 1.38 O ATOM 0 H SER A 69 1.069 0.140 -6.069 1.00 0.32 H new ATOM 0 HA SER A 69 3.404 -1.674 -6.015 1.00 0.32 H new ATOM 0 HB2 SER A 69 2.144 -0.279 -8.390 1.00 0.42 H new ATOM 0 HB3 SER A 69 3.215 -1.667 -8.392 1.00 0.42 H new ATOM 0 HG SER A 69 0.995 -2.271 -8.694 1.00 1.38 H new ATOM 330 N ILE A 70 5.061 0.101 -5.982 1.00 0.34 N ATOM 331 CA ILE A 70 6.089 1.116 -5.888 1.00 0.43 C ATOM 332 C ILE A 70 7.017 1.054 -7.089 1.00 0.45 C ATOM 333 O ILE A 70 7.673 0.034 -7.325 1.00 0.43 O ATOM 334 CB ILE A 70 6.919 0.936 -4.608 1.00 0.48 C ATOM 335 CG1 ILE A 70 6.012 1.048 -3.391 1.00 0.52 C ATOM 336 CG2 ILE A 70 8.042 1.963 -4.530 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.264 2.361 -3.311 1.00 0.51 C ATOM 0 H ILE A 70 5.343 -0.811 -5.623 1.00 0.34 H new ATOM 0 HA ILE A 70 5.591 2.085 -5.863 1.00 0.43 H new ATOM 0 HB ILE A 70 7.376 -0.053 -4.628 1.00 0.48 H new ATOM 0 HG12 ILE A 70 5.292 0.230 -3.409 1.00 0.52 H new ATOM 0 HG13 ILE A 70 6.612 0.926 -2.489 1.00 0.52 H new ATOM 0 HG21 ILE A 70 8.612 1.810 -3.613 1.00 0.64 H new ATOM 0 HG22 ILE A 70 8.701 1.847 -5.390 1.00 0.64 H new ATOM 0 HG23 ILE A 70 7.618 2.967 -4.530 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.638 2.369 -2.419 1.00 0.51 H new ATOM 0 HD12 ILE A 70 5.977 3.184 -3.261 1.00 0.51 H new ATOM 0 HD13 ILE A 70 4.637 2.477 -4.195 1.00 0.51 H new ATOM 445 N TYR A 79 8.460 -2.714 -5.883 1.00 0.36 N ATOM 446 CA TYR A 79 8.088 -2.863 -4.484 1.00 0.35 C ATOM 447 C TYR A 79 6.577 -2.844 -4.344 1.00 0.32 C ATOM 448 O TYR A 79 5.901 -2.168 -5.109 1.00 0.43 O ATOM 449 CB TYR A 79 8.703 -1.737 -3.647 1.00 0.43 C ATOM 450 CG TYR A 79 10.214 -1.757 -3.607 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.912 -2.931 -3.353 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.945 -0.598 -3.830 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.297 -2.950 -3.320 1.00 0.80 C ATOM 454 CE2 TYR A 79 12.327 -0.607 -3.799 1.00 0.89 C ATOM 455 CZ TYR A 79 12.999 -1.784 -3.544 1.00 0.83 C ATOM 456 OH TYR A 79 14.377 -1.793 -3.511 1.00 1.00 O ATOM 0 HA TYR A 79 8.468 -3.818 -4.121 1.00 0.35 H new ATOM 0 HB2 TYR A 79 8.373 -0.778 -4.047 1.00 0.43 H new ATOM 0 HB3 TYR A 79 8.322 -1.805 -2.628 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.365 -3.846 -3.178 1.00 0.69 H new ATOM 0 HD2 TYR A 79 10.425 0.327 -4.031 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.823 -3.872 -3.120 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.879 0.305 -3.974 1.00 0.89 H new ATOM 0 HH TYR A 79 14.714 -0.891 -3.690 1.00 1.00 H new ATOM 466 N LYS A 80 6.043 -3.593 -3.394 1.00 0.23 N ATOM 467 CA LYS A 80 4.607 -3.570 -3.146 1.00 0.21 C ATOM 468 C LYS A 80 4.330 -3.171 -1.706 1.00 0.19 C ATOM 469 O LYS A 80 5.037 -3.593 -0.793 1.00 0.20 O ATOM 470 CB LYS A 80 3.949 -4.926 -3.454 1.00 0.25 C ATOM 471 CG LYS A 80 4.206 -5.444 -4.864 1.00 0.29 C ATOM 472 CD LYS A 80 3.951 -4.378 -5.924 1.00 0.30 C ATOM 473 CE LYS A 80 2.659 -4.606 -6.692 1.00 0.48 C ATOM 474 NZ LYS A 80 2.549 -6.001 -7.198 1.00 0.80 N ATOM 0 H LYS A 80 6.573 -4.218 -2.787 1.00 0.23 H new ATOM 0 HA LYS A 80 4.170 -2.831 -3.818 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.311 -5.663 -2.737 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.873 -4.837 -3.303 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.237 -5.790 -4.940 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.566 -6.305 -5.055 1.00 0.29 H new ATOM 0 HD2 LYS A 80 3.916 -3.399 -5.447 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.786 -4.362 -6.624 1.00 0.30 H new ATOM 0 HE2 LYS A 80 1.809 -4.387 -6.045 1.00 0.48 H new ATOM 0 HE3 LYS A 80 2.608 -3.911 -7.530 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 1.938 -6.018 -8.039 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 3.494 -6.355 -7.449 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 2.138 -6.607 -6.459 1.00 0.80 H new ATOM 488 N LEU A 81 3.302 -2.362 -1.515 1.00 0.20 N ATOM 489 CA LEU A 81 2.947 -1.852 -0.199 1.00 0.18 C ATOM 490 C LEU A 81 1.600 -2.417 0.230 1.00 0.19 C ATOM 491 O LEU A 81 0.562 -1.806 -0.010 1.00 0.20 O ATOM 492 CB LEU A 81 2.849 -0.326 -0.254 1.00 0.19 C ATOM 493 CG LEU A 81 3.138 0.437 1.043 1.00 0.19 C ATOM 494 CD1 LEU A 81 2.270 1.673 1.116 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.925 -0.431 2.272 1.00 0.20 C ATOM 0 H LEU A 81 2.690 -2.040 -2.265 1.00 0.20 H new ATOM 0 HA LEU A 81 3.713 -2.152 0.516 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.540 0.030 -1.018 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.844 -0.063 -0.585 1.00 0.19 H new ATOM 0 HG LEU A 81 4.188 0.730 1.031 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.480 2.211 2.040 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.483 2.318 0.264 1.00 0.23 H new ATOM 0 HD13 LEU A 81 1.220 1.382 1.096 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.141 0.149 3.169 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.890 -0.773 2.301 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.591 -1.293 2.228 1.00 0.20 H new ATOM 507 N PRO A 82 1.598 -3.587 0.861 1.00 0.22 N ATOM 508 CA PRO A 82 0.377 -4.213 1.370 1.00 0.23 C ATOM 509 C PRO A 82 -0.346 -3.363 2.408 1.00 0.20 C ATOM 510 O PRO A 82 0.121 -3.201 3.537 1.00 0.19 O ATOM 511 CB PRO A 82 0.885 -5.505 1.999 1.00 0.28 C ATOM 512 CG PRO A 82 2.170 -5.773 1.313 1.00 0.31 C ATOM 513 CD PRO A 82 2.777 -4.426 1.086 1.00 0.27 C ATOM 0 HA PRO A 82 -0.358 -4.359 0.579 1.00 0.23 H new ATOM 0 HB2 PRO A 82 1.025 -5.394 3.074 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.179 -6.322 1.852 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.820 -6.401 1.923 1.00 0.31 H new ATOM 0 HG3 PRO A 82 2.012 -6.298 0.371 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.357 -4.091 1.946 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.449 -4.422 0.228 1.00 0.27 H new ATOM 521 N TYR A 83 -1.502 -2.847 2.017 1.00 0.22 N ATOM 522 CA TYR A 83 -2.329 -2.049 2.901 1.00 0.21 C ATOM 523 C TYR A 83 -3.587 -2.814 3.275 1.00 0.21 C ATOM 524 O TYR A 83 -4.290 -3.327 2.406 1.00 0.22 O ATOM 525 CB TYR A 83 -2.700 -0.718 2.228 1.00 0.27 C ATOM 526 CG TYR A 83 -3.773 0.072 2.951 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.641 0.397 4.296 1.00 0.50 C ATOM 528 CD2 TYR A 83 -4.913 0.500 2.282 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.615 1.127 4.953 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.892 1.228 2.934 1.00 0.82 C ATOM 531 CZ TYR A 83 -5.740 1.539 4.269 1.00 0.86 C ATOM 532 OH TYR A 83 -6.709 2.272 4.918 1.00 1.10 O ATOM 0 H TYR A 83 -1.889 -2.971 1.081 1.00 0.22 H new ATOM 0 HA TYR A 83 -1.764 -1.836 3.808 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.804 -0.103 2.149 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -3.038 -0.921 1.212 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -2.764 0.074 4.837 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.037 0.260 1.236 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.495 1.374 5.998 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.773 1.552 2.399 1.00 0.82 H new ATOM 0 HH TYR A 83 -7.434 2.482 4.293 1.00 1.10 H new ATOM 542 N ASN A 84 -3.840 -2.922 4.568 1.00 0.27 N ATOM 543 CA ASN A 84 -5.102 -3.451 5.056 1.00 0.31 C ATOM 544 C ASN A 84 -5.974 -2.282 5.473 1.00 0.32 C ATOM 545 O ASN A 84 -5.523 -1.394 6.186 1.00 0.39 O ATOM 546 CB ASN A 84 -4.883 -4.412 6.223 1.00 0.44 C ATOM 547 CG ASN A 84 -6.182 -4.936 6.801 1.00 1.14 C ATOM 548 OD1 ASN A 84 -6.757 -5.897 6.296 1.00 1.98 O ATOM 549 ND2 ASN A 84 -6.624 -4.341 7.897 1.00 2.00 N ATOM 0 H ASN A 84 -3.185 -2.649 5.301 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.593 -4.019 4.266 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -4.275 -5.252 5.887 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -4.321 -3.904 7.006 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -7.471 -4.678 8.354 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -6.117 -3.545 8.285 1.00 2.00 H new ATOM 556 N THR A 85 -7.220 -2.301 5.045 1.00 0.32 N ATOM 557 CA THR A 85 -8.078 -1.119 5.098 1.00 0.34 C ATOM 558 C THR A 85 -8.390 -0.647 6.517 1.00 0.35 C ATOM 559 O THR A 85 -8.899 0.457 6.708 1.00 0.40 O ATOM 560 CB THR A 85 -9.389 -1.373 4.340 1.00 0.37 C ATOM 561 OG1 THR A 85 -9.979 -2.605 4.783 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.119 -1.439 2.851 1.00 0.41 C ATOM 0 H THR A 85 -7.671 -3.127 4.652 1.00 0.32 H new ATOM 0 HA THR A 85 -7.512 -0.320 4.619 1.00 0.34 H new ATOM 0 HB THR A 85 -10.080 -0.554 4.541 1.00 0.37 H new ATOM 0 HG1 THR A 85 -9.629 -3.347 4.247 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.053 -1.619 2.319 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.688 -0.495 2.517 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.421 -2.250 2.643 1.00 0.41 H new ATOM 570 N SER A 86 -8.083 -1.465 7.503 1.00 0.33 N ATOM 571 CA SER A 86 -8.344 -1.105 8.889 1.00 0.37 C ATOM 572 C SER A 86 -7.064 -0.612 9.571 1.00 0.31 C ATOM 573 O SER A 86 -7.047 -0.354 10.776 1.00 0.33 O ATOM 574 CB SER A 86 -8.927 -2.305 9.635 1.00 0.49 C ATOM 575 OG SER A 86 -9.665 -1.897 10.774 1.00 1.30 O ATOM 0 H SER A 86 -7.654 -2.381 7.375 1.00 0.33 H new ATOM 0 HA SER A 86 -9.069 -0.292 8.911 1.00 0.37 H new ATOM 0 HB2 SER A 86 -9.573 -2.873 8.965 1.00 0.49 H new ATOM 0 HB3 SER A 86 -8.121 -2.972 9.941 1.00 0.49 H new ATOM 0 HG SER A 86 -9.166 -1.205 11.256 1.00 1.30 H new ATOM 581 N ASP A 87 -5.999 -0.472 8.792 1.00 0.29 N ATOM 582 CA ASP A 87 -4.710 -0.039 9.323 1.00 0.28 C ATOM 583 C ASP A 87 -4.439 1.412 8.956 1.00 0.20 C ATOM 584 O ASP A 87 -4.957 1.919 7.965 1.00 0.22 O ATOM 585 CB ASP A 87 -3.585 -0.930 8.794 1.00 0.38 C ATOM 586 CG ASP A 87 -3.563 -2.295 9.453 1.00 0.93 C ATOM 587 OD1 ASP A 87 -4.296 -3.199 9.000 1.00 1.37 O ATOM 588 OD2 ASP A 87 -2.806 -2.474 10.429 1.00 1.55 O ATOM 0 H ASP A 87 -6.001 -0.652 7.788 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.745 -0.124 10.409 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -3.700 -1.053 7.717 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -2.627 -0.436 8.958 1.00 0.38 H new ATOM 593 N ASP A 88 -3.628 2.078 9.767 1.00 0.19 N ATOM 594 CA ASP A 88 -3.323 3.490 9.560 1.00 0.14 C ATOM 595 C ASP A 88 -2.263 3.667 8.482 1.00 0.12 C ATOM 596 O ASP A 88 -1.375 2.821 8.346 1.00 0.15 O ATOM 597 CB ASP A 88 -2.835 4.140 10.857 1.00 0.18 C ATOM 598 CG ASP A 88 -3.859 4.071 11.971 1.00 0.24 C ATOM 599 OD1 ASP A 88 -3.948 3.028 12.649 1.00 0.39 O ATOM 600 OD2 ASP A 88 -4.566 5.073 12.191 1.00 0.41 O ATOM 0 H ASP A 88 -3.168 1.663 10.577 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.244 3.977 9.239 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -1.918 3.648 11.182 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.585 5.183 10.663 1.00 0.18 H new ATOM 605 N PRO A 89 -2.325 4.762 7.706 1.00 0.11 N ATOM 606 CA PRO A 89 -1.388 5.013 6.605 1.00 0.11 C ATOM 607 C PRO A 89 0.061 4.992 7.052 1.00 0.10 C ATOM 608 O PRO A 89 0.847 4.155 6.603 1.00 0.11 O ATOM 609 CB PRO A 89 -1.752 6.418 6.116 1.00 0.13 C ATOM 610 CG PRO A 89 -2.617 6.997 7.185 1.00 0.15 C ATOM 611 CD PRO A 89 -3.318 5.838 7.821 1.00 0.13 C ATOM 0 HA PRO A 89 -1.472 4.241 5.840 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.859 7.024 5.962 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.279 6.378 5.163 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -2.021 7.542 7.917 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.333 7.705 6.767 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.577 6.041 8.860 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.245 5.591 7.304 1.00 0.13 H new ATOM 619 N TRP A 90 0.395 5.904 7.955 1.00 0.12 N ATOM 620 CA TRP A 90 1.759 6.067 8.418 1.00 0.14 C ATOM 621 C TRP A 90 2.276 4.790 9.066 1.00 0.13 C ATOM 622 O TRP A 90 3.470 4.551 9.080 1.00 0.14 O ATOM 623 CB TRP A 90 1.866 7.257 9.379 1.00 0.19 C ATOM 624 CG TRP A 90 0.970 7.167 10.579 1.00 0.95 C ATOM 625 CD1 TRP A 90 -0.389 7.301 10.606 1.00 1.84 C ATOM 626 CD2 TRP A 90 1.376 6.955 11.936 1.00 1.69 C ATOM 627 NE1 TRP A 90 -0.852 7.165 11.890 1.00 2.31 N ATOM 628 CE2 TRP A 90 0.212 6.958 12.725 1.00 2.19 C ATOM 629 CE3 TRP A 90 2.612 6.755 12.556 1.00 2.57 C ATOM 630 CZ2 TRP A 90 0.247 6.766 14.104 1.00 2.98 C ATOM 631 CZ3 TRP A 90 2.647 6.573 13.925 1.00 3.51 C ATOM 632 CH2 TRP A 90 1.472 6.579 14.687 1.00 3.56 C ATOM 0 H TRP A 90 -0.271 6.547 8.383 1.00 0.12 H new ATOM 0 HA TRP A 90 2.387 6.274 7.552 1.00 0.14 H new ATOM 0 HB2 TRP A 90 2.899 7.343 9.717 1.00 0.19 H new ATOM 0 HB3 TRP A 90 1.632 8.171 8.834 1.00 0.19 H new ATOM 0 HD1 TRP A 90 -1.009 7.487 9.742 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -1.830 7.211 12.176 1.00 2.31 H new ATOM 0 HE3 TRP A 90 3.523 6.743 11.976 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -0.659 6.765 14.692 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 3.597 6.423 14.416 1.00 3.51 H new ATOM 0 HH2 TRP A 90 1.533 6.433 15.755 1.00 3.56 H new ATOM 643 N LEU A 91 1.375 3.965 9.585 1.00 0.13 N ATOM 644 CA LEU A 91 1.768 2.686 10.161 1.00 0.15 C ATOM 645 C LEU A 91 2.027 1.656 9.068 1.00 0.15 C ATOM 646 O LEU A 91 3.073 1.012 9.049 1.00 0.18 O ATOM 647 CB LEU A 91 0.689 2.168 11.113 1.00 0.17 C ATOM 648 CG LEU A 91 0.451 3.024 12.354 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.611 2.400 13.241 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.746 3.203 13.119 1.00 0.33 C ATOM 0 H LEU A 91 0.374 4.157 9.619 1.00 0.13 H new ATOM 0 HA LEU A 91 2.690 2.842 10.722 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.249 2.085 10.563 1.00 0.17 H new ATOM 0 HB3 LEU A 91 0.961 1.162 11.432 1.00 0.17 H new ATOM 0 HG LEU A 91 0.094 4.004 12.037 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.765 3.026 14.120 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.546 2.317 12.686 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.286 1.408 13.555 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.565 3.815 14.002 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.126 2.228 13.425 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.480 3.695 12.481 1.00 0.33 H new ATOM 662 N THR A 92 1.069 1.517 8.160 1.00 0.14 N ATOM 663 CA THR A 92 1.184 0.578 7.050 1.00 0.16 C ATOM 664 C THR A 92 2.422 0.874 6.210 1.00 0.14 C ATOM 665 O THR A 92 3.192 -0.022 5.860 1.00 0.15 O ATOM 666 CB THR A 92 -0.065 0.652 6.152 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.239 0.357 6.918 1.00 0.25 O ATOM 668 CG2 THR A 92 0.044 -0.308 4.976 1.00 0.20 C ATOM 0 H THR A 92 0.197 2.047 8.171 1.00 0.14 H new ATOM 0 HA THR A 92 1.272 -0.423 7.471 1.00 0.16 H new ATOM 0 HB THR A 92 -0.137 1.665 5.757 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.452 1.119 7.496 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.853 -0.233 4.361 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.918 -0.052 4.377 1.00 0.20 H new ATOM 0 HG23 THR A 92 0.145 -1.328 5.347 1.00 0.20 H new ATOM 676 N ALA A 93 2.612 2.146 5.911 1.00 0.12 N ATOM 677 CA ALA A 93 3.712 2.582 5.085 1.00 0.12 C ATOM 678 C ALA A 93 5.031 2.419 5.820 1.00 0.11 C ATOM 679 O ALA A 93 6.040 2.039 5.229 1.00 0.11 O ATOM 680 CB ALA A 93 3.490 4.024 4.697 1.00 0.12 C ATOM 0 H ALA A 93 2.007 2.901 6.235 1.00 0.12 H new ATOM 0 HA ALA A 93 3.758 1.968 4.186 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.316 4.364 4.072 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.556 4.112 4.143 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.438 4.639 5.596 1.00 0.12 H new ATOM 686 N TYR A 94 5.003 2.697 7.115 1.00 0.11 N ATOM 687 CA TYR A 94 6.178 2.566 7.961 1.00 0.12 C ATOM 688 C TYR A 94 6.586 1.101 8.042 1.00 0.15 C ATOM 689 O TYR A 94 7.768 0.772 7.970 1.00 0.15 O ATOM 690 CB TYR A 94 5.856 3.095 9.353 1.00 0.15 C ATOM 691 CG TYR A 94 7.063 3.427 10.191 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.799 2.426 10.800 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.450 4.743 10.390 1.00 0.20 C ATOM 694 CE1 TYR A 94 8.894 2.722 11.587 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.549 5.052 11.171 1.00 0.26 C ATOM 696 CZ TYR A 94 9.266 4.037 11.770 1.00 0.30 C ATOM 697 OH TYR A 94 10.353 4.339 12.559 1.00 0.36 O ATOM 0 H TYR A 94 4.169 3.018 7.606 1.00 0.11 H new ATOM 0 HA TYR A 94 7.002 3.141 7.539 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.241 3.989 9.254 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.257 2.353 9.880 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.512 1.395 10.657 1.00 0.23 H new ATOM 0 HD2 TYR A 94 6.885 5.539 9.928 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.456 1.928 12.057 1.00 0.28 H new ATOM 0 HE2 TYR A 94 8.844 6.081 11.311 1.00 0.26 H new ATOM 0 HH TYR A 94 10.480 5.310 12.583 1.00 0.36 H new ATOM 707 N ASN A 95 5.586 0.235 8.182 1.00 0.17 N ATOM 708 CA ASN A 95 5.795 -1.210 8.238 1.00 0.21 C ATOM 709 C ASN A 95 6.546 -1.690 7.006 1.00 0.20 C ATOM 710 O ASN A 95 7.510 -2.442 7.109 1.00 0.22 O ATOM 711 CB ASN A 95 4.452 -1.936 8.337 1.00 0.27 C ATOM 712 CG ASN A 95 4.599 -3.441 8.493 1.00 1.06 C ATOM 713 OD1 ASN A 95 5.553 -3.929 9.097 1.00 1.64 O ATOM 714 ND2 ASN A 95 3.655 -4.185 7.939 1.00 1.91 N ATOM 0 H ASN A 95 4.608 0.514 8.260 1.00 0.17 H new ATOM 0 HA ASN A 95 6.390 -1.434 9.123 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.894 -1.541 9.186 1.00 0.27 H new ATOM 0 HB3 ASN A 95 3.865 -1.725 7.443 1.00 0.27 H new ATOM 0 HD21 ASN A 95 3.703 -5.202 8.005 1.00 1.91 H new ATOM 0 HD22 ASN A 95 2.880 -3.742 7.446 1.00 1.91 H new ATOM 721 N PHE A 96 6.107 -1.249 5.839 1.00 0.18 N ATOM 722 CA PHE A 96 6.777 -1.608 4.602 1.00 0.18 C ATOM 723 C PHE A 96 8.144 -0.932 4.515 1.00 0.15 C ATOM 724 O PHE A 96 9.118 -1.539 4.064 1.00 0.17 O ATOM 725 CB PHE A 96 5.903 -1.245 3.396 1.00 0.18 C ATOM 726 CG PHE A 96 6.612 -1.373 2.077 1.00 0.20 C ATOM 727 CD1 PHE A 96 7.093 -2.602 1.652 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.804 -0.265 1.267 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.752 -2.723 0.444 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.461 -0.382 0.057 1.00 0.25 C ATOM 731 CZ PHE A 96 7.935 -1.611 -0.354 1.00 0.29 C ATOM 0 H PHE A 96 5.293 -0.645 5.723 1.00 0.18 H new ATOM 0 HA PHE A 96 6.936 -2.686 4.592 1.00 0.18 H new ATOM 0 HB2 PHE A 96 5.023 -1.888 3.389 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.549 -0.221 3.510 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.951 -3.475 2.272 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.436 0.700 1.585 1.00 0.20 H new ATOM 0 HE1 PHE A 96 8.123 -3.685 0.124 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.603 0.488 -0.567 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.449 -1.703 -1.299 1.00 0.29 H new ATOM 741 N LEU A 97 8.215 0.311 4.972 1.00 0.12 N ATOM 742 CA LEU A 97 9.454 1.072 4.935 1.00 0.12 C ATOM 743 C LEU A 97 10.539 0.411 5.786 1.00 0.14 C ATOM 744 O LEU A 97 11.688 0.328 5.371 1.00 0.20 O ATOM 745 CB LEU A 97 9.208 2.506 5.401 1.00 0.10 C ATOM 746 CG LEU A 97 9.709 3.586 4.451 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.956 3.500 3.135 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.545 4.961 5.070 1.00 0.10 C ATOM 0 H LEU A 97 7.424 0.815 5.374 1.00 0.12 H new ATOM 0 HA LEU A 97 9.807 1.092 3.904 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.137 2.644 5.552 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.687 2.645 6.370 1.00 0.10 H new ATOM 0 HG LEU A 97 10.771 3.426 4.263 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.317 4.274 2.458 1.00 0.13 H new ATOM 0 HD12 LEU A 97 9.119 2.520 2.686 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.891 3.644 3.315 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.909 5.718 4.376 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.491 5.141 5.284 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.117 5.014 5.996 1.00 0.10 H new ATOM 760 N GLN A 98 10.173 -0.066 6.969 1.00 0.19 N ATOM 761 CA GLN A 98 11.122 -0.775 7.826 1.00 0.26 C ATOM 762 C GLN A 98 11.387 -2.176 7.281 1.00 0.27 C ATOM 763 O GLN A 98 12.504 -2.682 7.359 1.00 0.33 O ATOM 764 CB GLN A 98 10.609 -0.867 9.268 1.00 0.34 C ATOM 765 CG GLN A 98 9.259 -1.541 9.387 1.00 1.08 C ATOM 766 CD GLN A 98 8.858 -1.836 10.814 1.00 1.95 C ATOM 767 OE1 GLN A 98 8.263 -1.000 11.490 1.00 2.43 O ATOM 768 NE2 GLN A 98 9.167 -3.035 11.275 1.00 2.80 N ATOM 0 H GLN A 98 9.234 0.023 7.357 1.00 0.19 H new ATOM 0 HA GLN A 98 12.053 -0.208 7.829 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.334 -1.416 9.869 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.543 0.137 9.686 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.502 -0.904 8.929 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.276 -2.473 8.822 1.00 1.08 H new ATOM 0 HE21 GLN A 98 9.662 -3.699 10.679 1.00 2.80 H new ATOM 0 HE22 GLN A 98 8.911 -3.297 12.227 1.00 2.80 H new ATOM 777 N LYS A 99 10.352 -2.782 6.707 1.00 0.27 N ATOM 778 CA LYS A 99 10.439 -4.142 6.196 1.00 0.31 C ATOM 779 C LYS A 99 11.446 -4.249 5.063 1.00 0.30 C ATOM 780 O LYS A 99 12.237 -5.190 5.011 1.00 0.35 O ATOM 781 CB LYS A 99 9.073 -4.603 5.690 1.00 0.34 C ATOM 782 CG LYS A 99 9.101 -5.977 5.054 1.00 0.42 C ATOM 783 CD LYS A 99 8.484 -5.960 3.667 1.00 0.47 C ATOM 784 CE LYS A 99 8.846 -7.210 2.884 1.00 0.79 C ATOM 785 NZ LYS A 99 8.643 -8.447 3.681 1.00 1.30 N ATOM 0 H LYS A 99 9.438 -2.347 6.585 1.00 0.27 H new ATOM 0 HA LYS A 99 10.768 -4.778 7.017 1.00 0.31 H new ATOM 0 HB2 LYS A 99 8.369 -4.610 6.522 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.700 -3.881 4.963 1.00 0.34 H new ATOM 0 HG2 LYS A 99 10.131 -6.329 4.991 1.00 0.42 H new ATOM 0 HG3 LYS A 99 8.561 -6.683 5.685 1.00 0.42 H new ATOM 0 HD2 LYS A 99 7.400 -5.882 3.750 1.00 0.47 H new ATOM 0 HD3 LYS A 99 8.826 -5.078 3.126 1.00 0.47 H new ATOM 0 HE2 LYS A 99 8.240 -7.259 1.979 1.00 0.79 H new ATOM 0 HE3 LYS A 99 9.887 -7.150 2.567 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 8.704 -9.276 3.056 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 9.377 -8.512 4.415 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 7.706 -8.420 4.131 1.00 1.30 H new ATOM 799 N ASN A 100 11.415 -3.285 4.154 1.00 0.26 N ATOM 800 CA ASN A 100 12.289 -3.325 2.991 1.00 0.29 C ATOM 801 C ASN A 100 13.489 -2.413 3.197 1.00 0.28 C ATOM 802 O ASN A 100 14.394 -2.355 2.365 1.00 0.36 O ATOM 803 CB ASN A 100 11.518 -2.918 1.732 1.00 0.33 C ATOM 804 CG ASN A 100 11.952 -3.695 0.498 1.00 0.52 C ATOM 805 OD1 ASN A 100 11.125 -4.069 -0.331 1.00 1.13 O ATOM 806 ND2 ASN A 100 13.249 -3.930 0.354 1.00 1.10 N ATOM 0 H ASN A 100 10.800 -2.473 4.198 1.00 0.26 H new ATOM 0 HA ASN A 100 12.649 -4.346 2.862 1.00 0.29 H new ATOM 0 HB2 ASN A 100 10.452 -3.074 1.898 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.660 -1.852 1.553 1.00 0.33 H new ATOM 0 HD21 ASN A 100 13.588 -4.436 -0.464 1.00 1.10 H new ATOM 0 HD22 ASN A 100 13.908 -3.605 1.062 1.00 1.10 H new ATOM 813 N ASP A 101 13.471 -1.715 4.333 1.00 0.25 N ATOM 814 CA ASP A 101 14.514 -0.754 4.705 1.00 0.27 C ATOM 815 C ASP A 101 14.588 0.376 3.682 1.00 0.24 C ATOM 816 O ASP A 101 15.584 0.540 2.982 1.00 0.28 O ATOM 817 CB ASP A 101 15.876 -1.444 4.847 1.00 0.38 C ATOM 818 CG ASP A 101 16.892 -0.594 5.589 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.898 -0.602 6.840 1.00 1.17 O ATOM 820 OD2 ASP A 101 17.677 0.113 4.921 1.00 2.01 O ATOM 0 H ASP A 101 12.728 -1.800 5.027 1.00 0.25 H new ATOM 0 HA ASP A 101 14.251 -0.329 5.674 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.746 -2.389 5.374 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.263 -1.682 3.856 1.00 0.38 H new ATOM 825 N LEU A 102 13.509 1.140 3.587 1.00 0.20 N ATOM 826 CA LEU A 102 13.440 2.258 2.662 1.00 0.20 C ATOM 827 C LEU A 102 13.716 3.569 3.383 1.00 0.19 C ATOM 828 O LEU A 102 13.856 3.610 4.606 1.00 0.22 O ATOM 829 CB LEU A 102 12.056 2.341 1.995 1.00 0.19 C ATOM 830 CG LEU A 102 11.659 1.194 1.056 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.848 0.332 0.676 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.558 0.366 1.681 1.00 0.23 C ATOM 0 H LEU A 102 12.665 1.003 4.144 1.00 0.20 H new ATOM 0 HA LEU A 102 14.198 2.093 1.896 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.305 2.408 2.782 1.00 0.19 H new ATOM 0 HB3 LEU A 102 12.009 3.272 1.430 1.00 0.19 H new ATOM 0 HG LEU A 102 11.284 1.633 0.132 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.520 -0.467 0.011 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.594 0.944 0.168 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.286 -0.101 1.575 1.00 0.26 H new ATOM 0 HD21 LEU A 102 10.285 -0.445 1.006 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.908 -0.051 2.626 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.687 0.996 1.863 1.00 0.23 H new ATOM 844 N ASN A 103 13.784 4.636 2.607 1.00 0.20 N ATOM 845 CA ASN A 103 13.993 5.975 3.133 1.00 0.21 C ATOM 846 C ASN A 103 12.690 6.501 3.726 1.00 0.18 C ATOM 847 O ASN A 103 11.632 6.385 3.113 1.00 0.16 O ATOM 848 CB ASN A 103 14.456 6.887 1.992 1.00 0.26 C ATOM 849 CG ASN A 103 15.016 8.235 2.423 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.549 8.859 3.372 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.029 8.696 1.708 1.00 0.88 N ATOM 0 H ASN A 103 13.696 4.599 1.591 1.00 0.20 H new ATOM 0 HA ASN A 103 14.752 5.954 3.915 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.219 6.363 1.416 1.00 0.26 H new ATOM 0 HB3 ASN A 103 13.614 7.059 1.322 1.00 0.26 H new ATOM 0 HD21 ASN A 103 16.448 9.597 1.939 1.00 0.88 H new ATOM 0 HD22 ASN A 103 16.391 8.150 0.926 1.00 0.88 H new ATOM 858 N PRO A 104 12.763 7.089 4.928 1.00 0.21 N ATOM 859 CA PRO A 104 11.607 7.664 5.629 1.00 0.21 C ATOM 860 C PRO A 104 10.908 8.738 4.795 1.00 0.22 C ATOM 861 O PRO A 104 9.765 9.106 5.063 1.00 0.23 O ATOM 862 CB PRO A 104 12.222 8.275 6.892 1.00 0.28 C ATOM 863 CG PRO A 104 13.502 7.536 7.086 1.00 0.32 C ATOM 864 CD PRO A 104 13.999 7.235 5.702 1.00 0.28 C ATOM 0 HA PRO A 104 10.839 6.919 5.837 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.397 9.344 6.770 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.562 8.156 7.751 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.223 8.137 7.641 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.345 6.620 7.655 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.624 8.039 5.315 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.599 6.325 5.678 1.00 0.28 H new ATOM 872 N MET A 105 11.610 9.217 3.774 1.00 0.24 N ATOM 873 CA MET A 105 11.065 10.182 2.828 1.00 0.29 C ATOM 874 C MET A 105 9.922 9.570 2.022 1.00 0.26 C ATOM 875 O MET A 105 9.098 10.283 1.445 1.00 0.34 O ATOM 876 CB MET A 105 12.161 10.648 1.872 1.00 0.35 C ATOM 877 CG MET A 105 11.736 11.777 0.946 1.00 0.44 C ATOM 878 SD MET A 105 12.978 12.166 -0.302 1.00 0.92 S ATOM 879 CE MET A 105 14.394 12.542 0.727 1.00 2.08 C ATOM 0 H MET A 105 12.574 8.946 3.579 1.00 0.24 H new ATOM 0 HA MET A 105 10.681 11.031 3.393 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.022 10.975 2.455 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.487 9.801 1.269 1.00 0.35 H new ATOM 0 HG2 MET A 105 10.804 11.503 0.451 1.00 0.44 H new ATOM 0 HG3 MET A 105 11.532 12.669 1.539 1.00 0.44 H new ATOM 0 HE1 MET A 105 15.137 13.083 0.140 1.00 2.08 H new ATOM 0 HE2 MET A 105 14.078 13.158 1.569 1.00 2.08 H new ATOM 0 HE3 MET A 105 14.830 11.615 1.099 1.00 2.08 H new ATOM 889 N PHE A 106 9.864 8.245 1.993 1.00 0.20 N ATOM 890 CA PHE A 106 8.851 7.553 1.213 1.00 0.19 C ATOM 891 C PHE A 106 7.558 7.438 2.001 1.00 0.16 C ATOM 892 O PHE A 106 6.486 7.322 1.417 1.00 0.17 O ATOM 893 CB PHE A 106 9.333 6.155 0.820 1.00 0.19 C ATOM 894 CG PHE A 106 10.416 6.144 -0.221 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.154 6.572 -1.514 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.692 5.698 0.088 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.143 6.555 -2.476 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.684 5.679 -0.873 1.00 0.31 C ATOM 899 CZ PHE A 106 12.411 6.109 -2.156 1.00 0.36 C ATOM 0 H PHE A 106 10.504 7.632 2.498 1.00 0.20 H new ATOM 0 HA PHE A 106 8.669 8.134 0.309 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.697 5.645 1.712 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.483 5.581 0.450 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.165 6.922 -1.771 1.00 0.31 H new ATOM 0 HD2 PHE A 106 11.913 5.362 1.090 1.00 0.24 H new ATOM 0 HE1 PHE A 106 10.926 6.890 -3.479 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.674 5.328 -0.621 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.186 6.097 -2.908 1.00 0.36 H new ATOM 909 N LEU A 107 7.677 7.528 3.324 1.00 0.14 N ATOM 910 CA LEU A 107 6.573 7.241 4.243 1.00 0.12 C ATOM 911 C LEU A 107 5.319 8.057 3.925 1.00 0.13 C ATOM 912 O LEU A 107 4.228 7.498 3.852 1.00 0.14 O ATOM 913 CB LEU A 107 7.046 7.473 5.689 1.00 0.13 C ATOM 914 CG LEU A 107 5.995 7.324 6.794 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.307 5.983 6.699 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.653 7.457 8.153 1.00 0.15 C ATOM 0 H LEU A 107 8.541 7.802 3.791 1.00 0.14 H new ATOM 0 HA LEU A 107 6.287 6.197 4.119 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.858 6.776 5.896 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.465 8.477 5.752 1.00 0.13 H new ATOM 0 HG LEU A 107 5.251 8.111 6.668 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.565 5.898 7.493 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.815 5.894 5.731 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.044 5.187 6.805 1.00 0.12 H new ATOM 0 HD21 LEU A 107 5.900 7.350 8.934 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.409 6.680 8.269 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.124 8.437 8.235 1.00 0.15 H new ATOM 928 N ASP A 108 5.467 9.357 3.711 1.00 0.17 N ATOM 929 CA ASP A 108 4.313 10.193 3.385 1.00 0.19 C ATOM 930 C ASP A 108 3.706 9.788 2.045 1.00 0.17 C ATOM 931 O ASP A 108 2.493 9.672 1.917 1.00 0.18 O ATOM 932 CB ASP A 108 4.695 11.675 3.365 1.00 0.28 C ATOM 933 CG ASP A 108 3.584 12.563 2.825 1.00 0.94 C ATOM 934 OD1 ASP A 108 2.580 12.764 3.545 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.704 13.057 1.686 1.00 1.63 O ATOM 0 H ASP A 108 6.358 9.852 3.755 1.00 0.17 H new ATOM 0 HA ASP A 108 3.566 10.040 4.164 1.00 0.19 H new ATOM 0 HB2 ASP A 108 4.950 11.994 4.376 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.588 11.807 2.755 1.00 0.28 H new ATOM 940 N GLN A 109 4.564 9.537 1.064 1.00 0.20 N ATOM 941 CA GLN A 109 4.127 9.170 -0.278 1.00 0.20 C ATOM 942 C GLN A 109 3.259 7.915 -0.249 1.00 0.17 C ATOM 943 O GLN A 109 2.125 7.916 -0.737 1.00 0.19 O ATOM 944 CB GLN A 109 5.360 8.954 -1.161 1.00 0.26 C ATOM 945 CG GLN A 109 5.095 8.126 -2.403 1.00 0.43 C ATOM 946 CD GLN A 109 6.364 7.797 -3.166 1.00 0.47 C ATOM 947 OE1 GLN A 109 7.332 8.561 -3.154 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.366 6.656 -3.838 1.00 0.53 N ATOM 0 H GLN A 109 5.577 9.582 1.175 1.00 0.20 H new ATOM 0 HA GLN A 109 3.520 9.976 -0.689 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.753 9.925 -1.462 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.135 8.466 -0.571 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.596 7.200 -2.118 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.412 8.668 -3.057 1.00 0.43 H new ATOM 0 HE21 GLN A 109 5.544 6.053 -3.821 1.00 0.53 H new ATOM 0 HE22 GLN A 109 7.190 6.380 -4.372 1.00 0.53 H new ATOM 957 N VAL A 110 3.785 6.856 0.348 1.00 0.14 N ATOM 958 CA VAL A 110 3.066 5.597 0.433 1.00 0.14 C ATOM 959 C VAL A 110 1.817 5.731 1.299 1.00 0.13 C ATOM 960 O VAL A 110 0.750 5.242 0.937 1.00 0.15 O ATOM 961 CB VAL A 110 3.960 4.459 0.973 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.729 3.817 -0.150 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.935 4.963 2.008 1.00 0.14 C ATOM 0 H VAL A 110 4.709 6.845 0.781 1.00 0.14 H new ATOM 0 HA VAL A 110 2.764 5.339 -0.582 1.00 0.14 H new ATOM 0 HB VAL A 110 3.302 3.726 1.439 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.354 3.017 0.248 1.00 0.16 H new ATOM 0 HG12 VAL A 110 4.032 3.404 -0.879 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.359 4.564 -0.633 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.547 4.135 2.365 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.577 5.723 1.563 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.386 5.396 2.845 1.00 0.14 H new ATOM 973 N ALA A 111 1.951 6.421 2.426 1.00 0.11 N ATOM 974 CA ALA A 111 0.847 6.576 3.368 1.00 0.10 C ATOM 975 C ALA A 111 -0.290 7.402 2.775 1.00 0.10 C ATOM 976 O ALA A 111 -1.460 7.100 2.994 1.00 0.10 O ATOM 977 CB ALA A 111 1.331 7.202 4.663 1.00 0.10 C ATOM 0 H ALA A 111 2.815 6.883 2.711 1.00 0.11 H new ATOM 0 HA ALA A 111 0.459 5.580 3.581 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.492 7.309 5.351 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.091 6.564 5.114 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.757 8.184 4.456 1.00 0.10 H new ATOM 983 N LYS A 112 0.056 8.441 2.029 1.00 0.13 N ATOM 984 CA LYS A 112 -0.946 9.292 1.405 1.00 0.16 C ATOM 985 C LYS A 112 -1.705 8.544 0.319 1.00 0.17 C ATOM 986 O LYS A 112 -2.907 8.746 0.151 1.00 0.20 O ATOM 987 CB LYS A 112 -0.306 10.567 0.850 1.00 0.20 C ATOM 988 CG LYS A 112 0.065 11.555 1.942 1.00 0.32 C ATOM 989 CD LYS A 112 -1.167 12.057 2.671 1.00 0.56 C ATOM 990 CE LYS A 112 -0.798 12.893 3.885 1.00 0.97 C ATOM 991 NZ LYS A 112 0.128 14.005 3.535 1.00 1.37 N ATOM 0 H LYS A 112 1.021 8.714 1.841 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.665 9.580 2.171 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.587 10.304 0.284 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.996 11.043 0.154 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.742 11.079 2.652 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.601 12.398 1.506 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.776 12.652 1.990 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -1.776 11.209 2.984 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -1.704 13.302 4.332 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -0.332 12.256 4.636 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 -0.007 14.792 4.201 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 1.111 13.669 3.590 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 -0.072 14.332 2.568 1.00 1.37 H new ATOM 1005 N PHE A 113 -1.016 7.666 -0.402 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.687 6.835 -1.388 1.00 0.21 C ATOM 1007 C PHE A 113 -2.595 5.837 -0.673 1.00 0.20 C ATOM 1008 O PHE A 113 -3.727 5.594 -1.100 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.683 6.104 -2.284 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.284 5.694 -3.598 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.115 4.589 -3.681 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.037 6.428 -4.745 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.687 4.222 -4.885 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.604 6.066 -5.954 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.432 4.962 -6.023 1.00 0.47 C ATOM 0 H PHE A 113 -0.010 7.514 -0.323 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.287 7.477 -2.033 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.176 6.750 -2.466 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.313 5.220 -1.765 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.319 4.007 -2.794 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.394 7.294 -4.696 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.333 3.358 -4.936 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.400 6.645 -6.842 1.00 0.45 H new ATOM 0 HZ PHE A 113 -2.879 4.678 -6.964 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.086 5.273 0.423 1.00 0.18 N ATOM 1026 CA ILE A 114 -2.882 4.434 1.304 1.00 0.18 C ATOM 1027 C ILE A 114 -4.186 5.128 1.664 1.00 0.17 C ATOM 1028 O ILE A 114 -5.273 4.578 1.481 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.110 4.134 2.596 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.048 3.073 2.342 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.061 3.687 3.688 1.00 0.18 C ATOM 1032 CD1 ILE A 114 0.090 3.137 3.324 1.00 0.17 C ATOM 0 H ILE A 114 -1.117 5.387 0.719 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.096 3.503 0.779 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.614 5.047 2.926 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.508 2.086 2.391 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.657 3.192 1.332 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.498 3.478 4.598 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.787 4.476 3.884 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.583 2.785 3.369 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.815 2.357 3.092 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.573 4.112 3.258 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.292 2.989 4.334 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.054 6.343 2.180 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.196 7.146 2.561 1.00 0.17 C ATOM 1046 C ILE A 115 -6.145 7.341 1.389 1.00 0.21 C ATOM 1047 O ILE A 115 -7.324 7.052 1.500 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.751 8.513 3.117 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.096 8.324 4.482 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.931 9.470 3.216 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.294 9.520 4.946 1.00 0.22 C ATOM 0 H ILE A 115 -3.154 6.793 2.344 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.726 6.609 3.347 1.00 0.17 H new ATOM 0 HB ILE A 115 -4.025 8.950 2.432 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.870 8.109 5.219 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.442 7.453 4.443 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.591 10.427 3.611 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.363 9.619 2.226 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.685 9.050 3.882 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.860 9.310 5.923 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.497 9.723 4.231 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.947 10.390 5.019 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.612 7.787 0.262 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.428 8.109 -0.912 1.00 0.31 C ATOM 1065 C ASP A 116 -7.185 6.880 -1.430 1.00 0.32 C ATOM 1066 O ASP A 116 -8.153 7.005 -2.177 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.543 8.690 -2.019 1.00 0.43 C ATOM 1068 CG ASP A 116 -6.339 9.337 -3.140 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -6.785 10.494 -2.964 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -6.482 8.717 -4.215 1.00 1.21 O ATOM 0 H ASP A 116 -4.612 7.937 0.129 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.169 8.851 -0.612 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -4.869 9.429 -1.587 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -4.922 7.896 -2.434 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.727 5.689 -1.054 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.411 4.451 -1.428 1.00 0.37 C ATOM 1077 C ASN A 117 -8.773 4.345 -0.738 1.00 0.42 C ATOM 1078 O ASN A 117 -9.759 3.938 -1.353 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.544 3.230 -1.086 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.176 1.918 -1.522 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -6.988 1.474 -2.655 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -7.912 1.279 -0.623 1.00 0.49 N ATOM 0 H ASN A 117 -5.887 5.553 -0.492 1.00 0.29 H new ATOM 0 HA ASN A 117 -7.576 4.472 -2.505 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -5.570 3.336 -1.565 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.369 3.204 -0.010 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -8.346 0.387 -0.860 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -8.044 1.680 0.306 1.00 0.49 H new ATOM 1089 N THR A 118 -8.825 4.711 0.536 1.00 0.36 N ATOM 1090 CA THR A 118 -10.062 4.652 1.309 1.00 0.45 C ATOM 1091 C THR A 118 -10.728 6.028 1.392 1.00 0.48 C ATOM 1092 O THR A 118 -11.958 6.145 1.426 1.00 0.87 O ATOM 1093 CB THR A 118 -9.785 4.116 2.724 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.536 4.641 3.199 1.00 0.51 O ATOM 1095 CG2 THR A 118 -9.737 2.594 2.732 1.00 0.66 C ATOM 0 H THR A 118 -8.020 5.054 1.060 1.00 0.36 H new ATOM 0 HA THR A 118 -10.744 3.972 0.798 1.00 0.45 H new ATOM 0 HB THR A 118 -10.595 4.436 3.379 1.00 0.52 H new ATOM 0 HG1 THR A 118 -8.360 4.301 4.101 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.540 2.242 3.744 1.00 0.66 H new ATOM 0 HG22 THR A 118 -10.693 2.198 2.390 1.00 0.66 H new ATOM 0 HG23 THR A 118 -8.944 2.251 2.068 1.00 0.66 H new ATOM 1103 N LYS A 119 -9.896 7.057 1.431 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.339 8.443 1.407 1.00 0.37 C ATOM 1105 C LYS A 119 -10.896 8.770 0.027 1.00 0.55 C ATOM 1106 O LYS A 119 -10.512 8.142 -0.957 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.143 9.360 1.750 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.415 10.851 1.625 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.728 11.455 0.407 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.216 11.347 0.492 1.00 0.97 C ATOM 1111 NZ LYS A 119 -6.547 11.915 -0.712 1.00 1.55 N ATOM 0 H LYS A 119 -8.883 6.952 1.481 1.00 0.36 H new ATOM 0 HA LYS A 119 -11.126 8.603 2.144 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.825 9.149 2.771 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.309 9.103 1.097 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -10.490 11.019 1.556 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -9.070 11.359 2.525 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -9.077 10.949 -0.493 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -9.011 12.503 0.314 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -6.865 11.869 1.382 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -6.933 10.300 0.604 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -5.636 12.336 -0.437 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -6.384 11.159 -1.407 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -7.153 12.647 -1.133 1.00 1.55 H new