USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 460 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 Single : A 19 LYS NZ :NH3+ 173:sc= -1.97! (180deg=-2.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= -0.0128 X(o=-0.013,f=-0.064) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 41 MET CE :methyl 160:sc= -0.16 (180deg=-0.663) USER MOD Single : A 42 HIS : no HD1:sc= -0.0907 X(o=-0.091,f=0.011) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 47 ASN :FLIP amide:sc= 0 F(o=-2.2,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 160:sc= -0.0713 (180deg=-0.433) USER MOD Single : A 51 SER OG : rot -9:sc= 0.953 USER MOD Single : A 53 LYS NZ :NH3+ 168:sc= 0.502 (180deg=-0.0298) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 168:sc= -0.869 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 THR OG1 : rot 76:sc= 1.2 USER MOD Single : A 75 TYR OH : rot 23:sc= 1.16 USER MOD Single : A 76 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 19 -0.772 0.127 1.169 1.00 2.20 N ATOM 2 CA LYS A 19 0.087 0.411 -0.002 1.00 12.45 C ATOM 3 C LYS A 19 -0.759 0.474 -1.268 1.00 61.45 C ATOM 4 O LYS A 19 -0.959 -0.532 -1.950 1.00 50.22 O ATOM 5 CB LYS A 19 1.173 -0.664 -0.128 1.00 43.45 C ATOM 6 CG LYS A 19 2.204 -0.383 -1.211 1.00 10.40 C ATOM 7 CD LYS A 19 3.337 -1.403 -1.190 1.00 1.23 C ATOM 8 CE LYS A 19 4.408 -1.069 -0.151 1.00 32.41 C ATOM 9 NZ LYS A 19 3.865 -0.962 1.233 1.00 54.05 N ATOM 0 HA LYS A 19 0.572 1.377 0.136 1.00 12.45 H new ATOM 0 HB2 LYS A 19 1.685 -0.762 0.829 1.00 43.45 H new ATOM 0 HB3 LYS A 19 0.698 -1.623 -0.334 1.00 43.45 H new ATOM 0 HG2 LYS A 19 1.719 -0.398 -2.187 1.00 10.40 H new ATOM 0 HG3 LYS A 19 2.613 0.618 -1.073 1.00 10.40 H new ATOM 0 HD2 LYS A 19 2.928 -2.391 -0.980 1.00 1.23 H new ATOM 0 HD3 LYS A 19 3.796 -1.451 -2.177 1.00 1.23 H new ATOM 0 HE2 LYS A 19 5.180 -1.838 -0.174 1.00 32.41 H new ATOM 0 HE3 LYS A 19 4.887 -0.128 -0.421 1.00 32.41 H new ATOM 0 HZ1 LYS A 19 4.650 -0.852 1.906 1.00 54.05 H new ATOM 0 HZ2 LYS A 19 3.236 -0.136 1.296 1.00 54.05 H new ATOM 0 HZ3 LYS A 19 3.329 -1.823 1.463 1.00 54.05 H new ATOM 25 N ASP A 20 -1.270 1.668 -1.554 1.00 51.42 N ATOM 26 CA ASP A 20 -2.182 1.881 -2.675 1.00 54.32 C ATOM 27 C ASP A 20 -2.236 3.360 -3.038 1.00 21.12 C ATOM 28 O ASP A 20 -3.226 3.845 -3.585 1.00 54.10 O ATOM 29 CB ASP A 20 -3.589 1.379 -2.318 1.00 42.33 C ATOM 30 CG ASP A 20 -4.053 1.848 -0.948 1.00 65.31 C ATOM 31 OD1 ASP A 20 -4.521 2.998 -0.821 1.00 73.44 O ATOM 32 OD2 ASP A 20 -3.934 1.065 0.019 1.00 62.13 O ATOM 0 H ASP A 20 -1.065 2.512 -1.019 1.00 51.42 H new ATOM 0 HA ASP A 20 -1.813 1.320 -3.534 1.00 54.32 H new ATOM 0 HB2 ASP A 20 -4.295 1.724 -3.073 1.00 42.33 H new ATOM 0 HB3 ASP A 20 -3.599 0.289 -2.346 1.00 42.33 H new ATOM 37 N LYS A 21 -1.149 4.067 -2.757 1.00 43.34 N ATOM 38 CA LYS A 21 -1.099 5.505 -2.982 1.00 14.54 C ATOM 39 C LYS A 21 -0.946 5.797 -4.468 1.00 32.32 C ATOM 40 O LYS A 21 0.021 5.362 -5.095 1.00 5.12 O ATOM 41 CB LYS A 21 0.060 6.130 -2.198 1.00 50.32 C ATOM 42 CG LYS A 21 0.088 5.745 -0.725 1.00 63.23 C ATOM 43 CD LYS A 21 -1.211 6.104 -0.022 1.00 54.01 C ATOM 44 CE LYS A 21 -1.206 5.636 1.422 1.00 42.32 C ATOM 45 NZ LYS A 21 -2.515 5.858 2.090 1.00 12.31 N ATOM 0 H LYS A 21 -0.292 3.669 -2.374 1.00 43.34 H new ATOM 0 HA LYS A 21 -2.032 5.945 -2.630 1.00 14.54 H new ATOM 0 HB2 LYS A 21 1.001 5.831 -2.660 1.00 50.32 H new ATOM 0 HB3 LYS A 21 -0.003 7.215 -2.279 1.00 50.32 H new ATOM 0 HG2 LYS A 21 0.267 4.674 -0.633 1.00 63.23 H new ATOM 0 HG3 LYS A 21 0.919 6.250 -0.233 1.00 63.23 H new ATOM 0 HD2 LYS A 21 -1.359 7.183 -0.056 1.00 54.01 H new ATOM 0 HD3 LYS A 21 -2.050 5.651 -0.550 1.00 54.01 H new ATOM 0 HE2 LYS A 21 -0.958 4.575 1.457 1.00 42.32 H new ATOM 0 HE3 LYS A 21 -0.426 6.164 1.970 1.00 42.32 H new ATOM 0 HZ1 LYS A 21 -2.464 5.523 3.073 1.00 12.31 H new ATOM 0 HZ2 LYS A 21 -2.742 6.873 2.081 1.00 12.31 H new ATOM 0 HZ3 LYS A 21 -3.257 5.333 1.584 1.00 12.31 H new ATOM 59 N ASP A 22 -1.902 6.524 -5.028 1.00 22.44 N ATOM 60 CA ASP A 22 -1.897 6.820 -6.450 1.00 41.03 C ATOM 61 C ASP A 22 -0.925 7.951 -6.767 1.00 62.11 C ATOM 62 O ASP A 22 -1.171 9.120 -6.467 1.00 2.53 O ATOM 63 CB ASP A 22 -3.317 7.130 -6.969 1.00 22.15 C ATOM 64 CG ASP A 22 -4.066 8.200 -6.185 1.00 22.20 C ATOM 65 OD1 ASP A 22 -3.950 8.243 -4.940 1.00 32.13 O ATOM 66 OD2 ASP A 22 -4.814 8.980 -6.808 1.00 2.44 O ATOM 0 H ASP A 22 -2.691 6.919 -4.517 1.00 22.44 H new ATOM 0 HA ASP A 22 -1.552 5.929 -6.974 1.00 41.03 H new ATOM 0 HB2 ASP A 22 -3.247 7.445 -8.010 1.00 22.15 H new ATOM 0 HB3 ASP A 22 -3.903 6.211 -6.953 1.00 22.15 H new ATOM 71 N LEU A 23 0.198 7.565 -7.362 1.00 70.34 N ATOM 72 CA LEU A 23 1.259 8.499 -7.727 1.00 42.04 C ATOM 73 C LEU A 23 0.903 9.221 -9.025 1.00 41.22 C ATOM 74 O LEU A 23 1.401 10.312 -9.312 1.00 2.15 O ATOM 75 CB LEU A 23 2.576 7.730 -7.897 1.00 74.45 C ATOM 76 CG LEU A 23 3.835 8.588 -8.058 1.00 53.24 C ATOM 77 CD1 LEU A 23 4.111 9.382 -6.789 1.00 33.45 C ATOM 78 CD2 LEU A 23 5.027 7.711 -8.412 1.00 71.04 C ATOM 0 H LEU A 23 0.400 6.595 -7.605 1.00 70.34 H new ATOM 0 HA LEU A 23 1.372 9.242 -6.937 1.00 42.04 H new ATOM 0 HB2 LEU A 23 2.710 7.081 -7.031 1.00 74.45 H new ATOM 0 HB3 LEU A 23 2.487 7.083 -8.770 1.00 74.45 H new ATOM 0 HG LEU A 23 3.671 9.296 -8.871 1.00 53.24 H new ATOM 0 HD11 LEU A 23 5.009 9.984 -6.925 1.00 33.45 H new ATOM 0 HD12 LEU A 23 3.265 10.035 -6.577 1.00 33.45 H new ATOM 0 HD13 LEU A 23 4.257 8.696 -5.955 1.00 33.45 H new ATOM 0 HD21 LEU A 23 5.915 8.332 -8.524 1.00 71.04 H new ATOM 0 HD22 LEU A 23 5.191 6.982 -7.618 1.00 71.04 H new ATOM 0 HD23 LEU A 23 4.829 7.189 -9.348 1.00 71.04 H new ATOM 90 N LEU A 24 0.033 8.595 -9.801 1.00 32.42 N ATOM 91 CA LEU A 24 -0.401 9.124 -11.083 1.00 32.13 C ATOM 92 C LEU A 24 -1.916 8.975 -11.182 1.00 13.32 C ATOM 93 O LEU A 24 -2.507 8.190 -10.444 1.00 45.51 O ATOM 94 CB LEU A 24 0.294 8.365 -12.223 1.00 4.51 C ATOM 95 CG LEU A 24 1.824 8.454 -12.235 1.00 54.22 C ATOM 96 CD1 LEU A 24 2.405 7.397 -13.159 1.00 44.43 C ATOM 97 CD2 LEU A 24 2.283 9.842 -12.662 1.00 24.23 C ATOM 0 H LEU A 24 -0.394 7.701 -9.558 1.00 32.42 H new ATOM 0 HA LEU A 24 -0.134 10.178 -11.166 1.00 32.13 H new ATOM 0 HB2 LEU A 24 0.009 7.315 -12.164 1.00 4.51 H new ATOM 0 HB3 LEU A 24 -0.083 8.745 -13.173 1.00 4.51 H new ATOM 0 HG LEU A 24 2.186 8.273 -11.223 1.00 54.22 H new ATOM 0 HD11 LEU A 24 3.492 7.471 -13.158 1.00 44.43 H new ATOM 0 HD12 LEU A 24 2.109 6.407 -12.812 1.00 44.43 H new ATOM 0 HD13 LEU A 24 2.031 7.553 -14.171 1.00 44.43 H new ATOM 0 HD21 LEU A 24 3.372 9.881 -12.663 1.00 24.23 H new ATOM 0 HD22 LEU A 24 1.911 10.056 -13.664 1.00 24.23 H new ATOM 0 HD23 LEU A 24 1.894 10.584 -11.965 1.00 24.23 H new ATOM 109 N LYS A 25 -2.552 9.730 -12.066 1.00 43.34 N ATOM 110 CA LYS A 25 -4.002 9.659 -12.195 1.00 24.42 C ATOM 111 C LYS A 25 -4.430 9.639 -13.653 1.00 34.12 C ATOM 112 O LYS A 25 -4.178 10.586 -14.398 1.00 60.21 O ATOM 113 CB LYS A 25 -4.673 10.832 -11.476 1.00 31.41 C ATOM 114 CG LYS A 25 -4.378 10.881 -9.988 1.00 40.44 C ATOM 115 CD LYS A 25 -5.262 11.888 -9.276 1.00 72.23 C ATOM 116 CE LYS A 25 -4.955 11.928 -7.789 1.00 0.14 C ATOM 117 NZ LYS A 25 -5.967 12.708 -7.033 1.00 63.44 N ATOM 0 H LYS A 25 -2.096 10.390 -12.696 1.00 43.34 H new ATOM 0 HA LYS A 25 -4.321 8.727 -11.729 1.00 24.42 H new ATOM 0 HB2 LYS A 25 -4.344 11.765 -11.934 1.00 31.41 H new ATOM 0 HB3 LYS A 25 -5.751 10.768 -11.622 1.00 31.41 H new ATOM 0 HG2 LYS A 25 -4.529 9.893 -9.554 1.00 40.44 H new ATOM 0 HG3 LYS A 25 -3.331 11.141 -9.832 1.00 40.44 H new ATOM 0 HD2 LYS A 25 -5.113 12.877 -9.708 1.00 72.23 H new ATOM 0 HD3 LYS A 25 -6.310 11.628 -9.428 1.00 72.23 H new ATOM 0 HE2 LYS A 25 -4.916 10.911 -7.399 1.00 0.14 H new ATOM 0 HE3 LYS A 25 -3.969 12.367 -7.634 1.00 0.14 H new ATOM 0 HZ1 LYS A 25 -5.720 12.710 -6.023 1.00 63.44 H new ATOM 0 HZ2 LYS A 25 -5.987 13.686 -7.387 1.00 63.44 H new ATOM 0 HZ3 LYS A 25 -6.904 12.275 -7.159 1.00 63.44 H new ATOM 131 N GLY A 26 -5.055 8.538 -14.054 1.00 14.10 N ATOM 132 CA GLY A 26 -5.630 8.437 -15.383 1.00 72.24 C ATOM 133 C GLY A 26 -4.597 8.153 -16.450 1.00 52.13 C ATOM 134 O GLY A 26 -4.920 8.097 -17.639 1.00 21.22 O ATOM 0 H GLY A 26 -5.175 7.706 -13.476 1.00 14.10 H new ATOM 0 HA2 GLY A 26 -6.380 7.646 -15.390 1.00 72.24 H new ATOM 0 HA3 GLY A 26 -6.146 9.367 -15.622 1.00 72.24 H new ATOM 138 N LEU A 27 -3.357 7.959 -16.032 1.00 13.02 N ATOM 139 CA LEU A 27 -2.271 7.734 -16.970 1.00 25.15 C ATOM 140 C LEU A 27 -2.304 6.299 -17.483 1.00 63.22 C ATOM 141 O LEU A 27 -2.507 5.361 -16.711 1.00 55.35 O ATOM 142 CB LEU A 27 -0.922 8.026 -16.312 1.00 11.23 C ATOM 143 CG LEU A 27 0.237 8.226 -17.288 1.00 65.24 C ATOM 144 CD1 LEU A 27 0.013 9.475 -18.126 1.00 60.12 C ATOM 145 CD2 LEU A 27 1.556 8.314 -16.542 1.00 51.23 C ATOM 0 H LEU A 27 -3.078 7.953 -15.051 1.00 13.02 H new ATOM 0 HA LEU A 27 -2.400 8.413 -17.813 1.00 25.15 H new ATOM 0 HB2 LEU A 27 -1.020 8.921 -15.697 1.00 11.23 H new ATOM 0 HB3 LEU A 27 -0.675 7.203 -15.641 1.00 11.23 H new ATOM 0 HG LEU A 27 0.279 7.364 -17.954 1.00 65.24 H new ATOM 0 HD11 LEU A 27 0.847 9.604 -18.816 1.00 60.12 H new ATOM 0 HD12 LEU A 27 -0.914 9.373 -18.691 1.00 60.12 H new ATOM 0 HD13 LEU A 27 -0.055 10.344 -17.472 1.00 60.12 H new ATOM 0 HD21 LEU A 27 2.368 8.456 -17.255 1.00 51.23 H new ATOM 0 HD22 LEU A 27 1.528 9.157 -15.851 1.00 51.23 H new ATOM 0 HD23 LEU A 27 1.720 7.392 -15.984 1.00 51.23 H new ATOM 157 N ASP A 28 -2.123 6.137 -18.786 1.00 31.33 N ATOM 158 CA ASP A 28 -2.114 4.817 -19.403 1.00 74.05 C ATOM 159 C ASP A 28 -0.755 4.157 -19.198 1.00 64.13 C ATOM 160 O ASP A 28 0.243 4.844 -18.984 1.00 1.34 O ATOM 161 CB ASP A 28 -2.421 4.935 -20.898 1.00 31.21 C ATOM 162 CG ASP A 28 -2.597 3.589 -21.573 1.00 35.22 C ATOM 163 OD1 ASP A 28 -1.584 2.936 -21.893 1.00 45.13 O ATOM 164 OD2 ASP A 28 -3.753 3.173 -21.786 1.00 2.30 O ATOM 0 H ASP A 28 -1.980 6.907 -19.440 1.00 31.33 H new ATOM 0 HA ASP A 28 -2.881 4.201 -18.934 1.00 74.05 H new ATOM 0 HB2 ASP A 28 -3.328 5.524 -21.032 1.00 31.21 H new ATOM 0 HB3 ASP A 28 -1.613 5.478 -21.388 1.00 31.21 H new ATOM 169 N GLN A 29 -0.721 2.832 -19.277 1.00 72.44 N ATOM 170 CA GLN A 29 0.507 2.073 -19.076 1.00 13.04 C ATOM 171 C GLN A 29 1.580 2.473 -20.092 1.00 10.31 C ATOM 172 O GLN A 29 2.771 2.469 -19.779 1.00 54.33 O ATOM 173 CB GLN A 29 0.220 0.573 -19.180 1.00 51.44 C ATOM 174 CG GLN A 29 1.429 -0.299 -18.900 1.00 31.35 C ATOM 175 CD GLN A 29 1.124 -1.772 -19.058 1.00 31.20 C ATOM 176 OE1 GLN A 29 0.716 -2.438 -18.106 1.00 5.22 O ATOM 177 NE2 GLN A 29 1.322 -2.291 -20.259 1.00 51.24 N ATOM 0 H GLN A 29 -1.538 2.257 -19.481 1.00 72.44 H new ATOM 0 HA GLN A 29 0.884 2.300 -18.079 1.00 13.04 H new ATOM 0 HB2 GLN A 29 -0.574 0.314 -18.479 1.00 51.44 H new ATOM 0 HB3 GLN A 29 -0.153 0.352 -20.180 1.00 51.44 H new ATOM 0 HG2 GLN A 29 2.238 -0.023 -19.577 1.00 31.35 H new ATOM 0 HG3 GLN A 29 1.783 -0.110 -17.887 1.00 31.35 H new ATOM 0 HE21 GLN A 29 1.661 -1.702 -21.020 1.00 51.24 H new ATOM 0 HE22 GLN A 29 1.135 -3.280 -20.424 1.00 51.24 H new ATOM 186 N GLU A 30 1.157 2.842 -21.299 1.00 61.44 N ATOM 187 CA GLU A 30 2.103 3.224 -22.344 1.00 41.10 C ATOM 188 C GLU A 30 2.814 4.525 -21.979 1.00 12.21 C ATOM 189 O GLU A 30 3.977 4.731 -22.318 1.00 43.31 O ATOM 190 CB GLU A 30 1.398 3.358 -23.698 1.00 22.40 C ATOM 191 CG GLU A 30 0.328 4.436 -23.746 1.00 71.23 C ATOM 192 CD GLU A 30 -0.279 4.585 -25.125 1.00 2.13 C ATOM 193 OE1 GLU A 30 -1.245 3.858 -25.441 1.00 21.15 O ATOM 194 OE2 GLU A 30 0.211 5.425 -25.905 1.00 1.42 O ATOM 0 H GLU A 30 0.176 2.884 -21.576 1.00 61.44 H new ATOM 0 HA GLU A 30 2.850 2.435 -22.427 1.00 41.10 H new ATOM 0 HB2 GLU A 30 2.145 3.570 -24.463 1.00 22.40 H new ATOM 0 HB3 GLU A 30 0.944 2.401 -23.953 1.00 22.40 H new ATOM 0 HG2 GLU A 30 -0.458 4.196 -23.030 1.00 71.23 H new ATOM 0 HG3 GLU A 30 0.761 5.388 -23.438 1.00 71.23 H new ATOM 201 N GLN A 31 2.110 5.387 -21.264 1.00 45.44 N ATOM 202 CA GLN A 31 2.666 6.652 -20.815 1.00 22.42 C ATOM 203 C GLN A 31 3.392 6.463 -19.488 1.00 53.20 C ATOM 204 O GLN A 31 4.328 7.191 -19.164 1.00 13.21 O ATOM 205 CB GLN A 31 1.550 7.686 -20.675 1.00 14.22 C ATOM 206 CG GLN A 31 0.868 8.021 -21.992 1.00 3.34 C ATOM 207 CD GLN A 31 1.748 8.847 -22.907 1.00 13.12 C ATOM 208 OE1 GLN A 31 2.529 8.312 -23.696 1.00 71.15 O ATOM 209 NE2 GLN A 31 1.617 10.159 -22.814 1.00 44.12 N ATOM 0 H GLN A 31 1.143 5.231 -20.980 1.00 45.44 H new ATOM 0 HA GLN A 31 3.385 7.011 -21.552 1.00 22.42 H new ATOM 0 HB2 GLN A 31 0.804 7.312 -19.973 1.00 14.22 H new ATOM 0 HB3 GLN A 31 1.963 8.599 -20.246 1.00 14.22 H new ATOM 0 HG2 GLN A 31 0.589 7.097 -22.498 1.00 3.34 H new ATOM 0 HG3 GLN A 31 -0.055 8.566 -21.791 1.00 3.34 H new ATOM 0 HE21 GLN A 31 0.958 10.560 -22.147 1.00 44.12 H new ATOM 0 HE22 GLN A 31 2.175 10.771 -23.410 1.00 44.12 H new ATOM 218 N ALA A 32 2.958 5.460 -18.733 1.00 1.33 N ATOM 219 CA ALA A 32 3.559 5.142 -17.446 1.00 50.54 C ATOM 220 C ALA A 32 4.953 4.552 -17.619 1.00 5.11 C ATOM 221 O ALA A 32 5.746 4.535 -16.681 1.00 35.02 O ATOM 222 CB ALA A 32 2.672 4.183 -16.668 1.00 31.31 C ATOM 0 H ALA A 32 2.185 4.849 -18.995 1.00 1.33 H new ATOM 0 HA ALA A 32 3.653 6.070 -16.882 1.00 50.54 H new ATOM 0 HB1 ALA A 32 3.136 3.956 -15.708 1.00 31.31 H new ATOM 0 HB2 ALA A 32 1.698 4.643 -16.500 1.00 31.31 H new ATOM 0 HB3 ALA A 32 2.545 3.262 -17.237 1.00 31.31 H new ATOM 228 N ASN A 33 5.245 4.064 -18.821 1.00 23.21 N ATOM 229 CA ASN A 33 6.548 3.471 -19.117 1.00 62.42 C ATOM 230 C ASN A 33 7.668 4.485 -18.884 1.00 2.13 C ATOM 231 O ASN A 33 8.721 4.148 -18.347 1.00 74.32 O ATOM 232 CB ASN A 33 6.597 2.956 -20.559 1.00 71.12 C ATOM 233 CG ASN A 33 7.856 2.154 -20.847 1.00 60.42 C ATOM 234 OD1 ASN A 33 8.879 2.700 -21.265 1.00 5.34 O ATOM 235 ND2 ASN A 33 7.785 0.847 -20.634 1.00 70.21 N ATOM 0 H ASN A 33 4.596 4.067 -19.608 1.00 23.21 H new ATOM 0 HA ASN A 33 6.694 2.628 -18.442 1.00 62.42 H new ATOM 0 HB2 ASN A 33 5.722 2.334 -20.749 1.00 71.12 H new ATOM 0 HB3 ASN A 33 6.543 3.801 -21.245 1.00 71.12 H new ATOM 0 HD21 ASN A 33 8.596 0.256 -20.817 1.00 70.21 H new ATOM 0 HD22 ASN A 33 6.920 0.433 -20.287 1.00 70.21 H new ATOM 242 N GLU A 34 7.423 5.736 -19.263 1.00 62.44 N ATOM 243 CA GLU A 34 8.402 6.798 -19.048 1.00 23.43 C ATOM 244 C GLU A 34 8.548 7.096 -17.561 1.00 33.44 C ATOM 245 O GLU A 34 9.611 7.502 -17.097 1.00 63.21 O ATOM 246 CB GLU A 34 8.004 8.074 -19.790 1.00 43.42 C ATOM 247 CG GLU A 34 8.109 7.962 -21.299 1.00 33.24 C ATOM 248 CD GLU A 34 7.887 9.289 -21.992 1.00 13.22 C ATOM 249 OE1 GLU A 34 8.660 10.239 -21.735 1.00 50.12 O ATOM 250 OE2 GLU A 34 6.938 9.397 -22.795 1.00 73.33 O ATOM 0 H GLU A 34 6.561 6.038 -19.717 1.00 62.44 H new ATOM 0 HA GLU A 34 9.358 6.451 -19.441 1.00 23.43 H new ATOM 0 HB2 GLU A 34 6.979 8.333 -19.525 1.00 43.42 H new ATOM 0 HB3 GLU A 34 8.638 8.893 -19.451 1.00 43.42 H new ATOM 0 HG2 GLU A 34 9.093 7.577 -21.565 1.00 33.24 H new ATOM 0 HG3 GLU A 34 7.376 7.240 -21.659 1.00 33.24 H new ATOM 257 N VAL A 35 7.474 6.878 -16.816 1.00 22.34 N ATOM 258 CA VAL A 35 7.475 7.131 -15.385 1.00 51.34 C ATOM 259 C VAL A 35 8.206 6.018 -14.641 1.00 25.41 C ATOM 260 O VAL A 35 9.104 6.283 -13.848 1.00 51.31 O ATOM 261 CB VAL A 35 6.040 7.276 -14.836 1.00 71.31 C ATOM 262 CG1 VAL A 35 6.051 7.445 -13.323 1.00 3.13 C ATOM 263 CG2 VAL A 35 5.340 8.452 -15.499 1.00 22.24 C ATOM 0 H VAL A 35 6.589 6.526 -17.181 1.00 22.34 H new ATOM 0 HA VAL A 35 8.000 8.072 -15.221 1.00 51.34 H new ATOM 0 HB VAL A 35 5.490 6.364 -15.069 1.00 71.31 H new ATOM 0 HG11 VAL A 35 5.028 7.545 -12.961 1.00 3.13 H new ATOM 0 HG12 VAL A 35 6.515 6.573 -12.863 1.00 3.13 H new ATOM 0 HG13 VAL A 35 6.618 8.338 -13.061 1.00 3.13 H new ATOM 0 HG21 VAL A 35 4.329 8.544 -15.103 1.00 22.24 H new ATOM 0 HG22 VAL A 35 5.894 9.368 -15.294 1.00 22.24 H new ATOM 0 HG23 VAL A 35 5.295 8.289 -16.576 1.00 22.24 H new ATOM 273 N ILE A 36 7.840 4.771 -14.921 1.00 15.33 N ATOM 274 CA ILE A 36 8.466 3.627 -14.264 1.00 3.00 C ATOM 275 C ILE A 36 9.957 3.566 -14.600 1.00 41.12 C ATOM 276 O ILE A 36 10.751 2.993 -13.853 1.00 20.13 O ATOM 277 CB ILE A 36 7.779 2.290 -14.648 1.00 23.45 C ATOM 278 CG1 ILE A 36 8.322 1.142 -13.787 1.00 4.00 C ATOM 279 CG2 ILE A 36 7.972 1.984 -16.129 1.00 35.43 C ATOM 280 CD1 ILE A 36 7.651 -0.190 -14.048 1.00 71.43 C ATOM 0 H ILE A 36 7.116 4.527 -15.596 1.00 15.33 H new ATOM 0 HA ILE A 36 8.345 3.765 -13.190 1.00 3.00 H new ATOM 0 HB ILE A 36 6.710 2.391 -14.460 1.00 23.45 H new ATOM 0 HG12 ILE A 36 9.392 1.040 -13.967 1.00 4.00 H new ATOM 0 HG13 ILE A 36 8.199 1.400 -12.735 1.00 4.00 H new ATOM 0 HG21 ILE A 36 7.481 1.042 -16.373 1.00 35.43 H new ATOM 0 HG22 ILE A 36 7.536 2.785 -16.726 1.00 35.43 H new ATOM 0 HG23 ILE A 36 9.037 1.906 -16.349 1.00 35.43 H new ATOM 0 HD11 ILE A 36 8.089 -0.951 -13.402 1.00 71.43 H new ATOM 0 HD12 ILE A 36 6.584 -0.107 -13.840 1.00 71.43 H new ATOM 0 HD13 ILE A 36 7.796 -0.472 -15.091 1.00 71.43 H new ATOM 292 N ALA A 37 10.329 4.187 -15.713 1.00 44.32 N ATOM 293 CA ALA A 37 11.718 4.245 -16.137 1.00 35.34 C ATOM 294 C ALA A 37 12.598 4.909 -15.083 1.00 51.04 C ATOM 295 O ALA A 37 13.715 4.460 -14.836 1.00 40.00 O ATOM 296 CB ALA A 37 11.830 4.980 -17.463 1.00 22.21 C ATOM 0 H ALA A 37 9.680 4.661 -16.341 1.00 44.32 H new ATOM 0 HA ALA A 37 12.073 3.222 -16.266 1.00 35.34 H new ATOM 0 HB1 ALA A 37 12.875 5.018 -17.771 1.00 22.21 H new ATOM 0 HB2 ALA A 37 11.247 4.456 -18.220 1.00 22.21 H new ATOM 0 HB3 ALA A 37 11.448 5.995 -17.350 1.00 22.21 H new ATOM 302 N VAL A 38 12.090 5.958 -14.437 1.00 44.21 N ATOM 303 CA VAL A 38 12.882 6.683 -13.446 1.00 42.55 C ATOM 304 C VAL A 38 13.061 5.837 -12.181 1.00 52.15 C ATOM 305 O VAL A 38 14.073 5.940 -11.486 1.00 20.25 O ATOM 306 CB VAL A 38 12.267 8.066 -13.094 1.00 55.41 C ATOM 307 CG1 VAL A 38 11.041 7.937 -12.206 1.00 24.45 C ATOM 308 CG2 VAL A 38 13.307 8.964 -12.442 1.00 75.01 C ATOM 0 H VAL A 38 11.147 6.320 -14.579 1.00 44.21 H new ATOM 0 HA VAL A 38 13.859 6.871 -13.891 1.00 42.55 H new ATOM 0 HB VAL A 38 11.943 8.523 -14.029 1.00 55.41 H new ATOM 0 HG11 VAL A 38 10.645 8.928 -11.986 1.00 24.45 H new ATOM 0 HG12 VAL A 38 10.280 7.348 -12.719 1.00 24.45 H new ATOM 0 HG13 VAL A 38 11.317 7.442 -11.275 1.00 24.45 H new ATOM 0 HG21 VAL A 38 12.857 9.928 -12.203 1.00 75.01 H new ATOM 0 HG22 VAL A 38 13.670 8.496 -11.527 1.00 75.01 H new ATOM 0 HG23 VAL A 38 14.141 9.113 -13.128 1.00 75.01 H new ATOM 318 N LEU A 39 12.087 4.975 -11.905 1.00 3.35 N ATOM 319 CA LEU A 39 12.171 4.068 -10.768 1.00 70.43 C ATOM 320 C LEU A 39 13.132 2.925 -11.081 1.00 51.34 C ATOM 321 O LEU A 39 14.024 2.609 -10.289 1.00 52.34 O ATOM 322 CB LEU A 39 10.794 3.490 -10.402 1.00 22.01 C ATOM 323 CG LEU A 39 9.778 4.465 -9.787 1.00 24.01 C ATOM 324 CD1 LEU A 39 10.418 5.301 -8.690 1.00 74.04 C ATOM 325 CD2 LEU A 39 9.153 5.353 -10.849 1.00 62.51 C ATOM 0 H LEU A 39 11.232 4.886 -12.453 1.00 3.35 H new ATOM 0 HA LEU A 39 12.539 4.640 -9.917 1.00 70.43 H new ATOM 0 HB2 LEU A 39 10.354 3.063 -11.303 1.00 22.01 H new ATOM 0 HB3 LEU A 39 10.945 2.669 -9.701 1.00 22.01 H new ATOM 0 HG LEU A 39 8.982 3.871 -9.338 1.00 24.01 H new ATOM 0 HD11 LEU A 39 9.677 5.982 -8.272 1.00 74.04 H new ATOM 0 HD12 LEU A 39 10.792 4.645 -7.904 1.00 74.04 H new ATOM 0 HD13 LEU A 39 11.245 5.876 -9.106 1.00 74.04 H new ATOM 0 HD21 LEU A 39 8.439 6.031 -10.382 1.00 62.51 H new ATOM 0 HD22 LEU A 39 9.933 5.932 -11.344 1.00 62.51 H new ATOM 0 HD23 LEU A 39 8.638 4.734 -11.584 1.00 62.51 H new ATOM 337 N GLN A 40 12.949 2.323 -12.252 1.00 70.25 N ATOM 338 CA GLN A 40 13.762 1.193 -12.682 1.00 13.23 C ATOM 339 C GLN A 40 15.224 1.599 -12.842 1.00 73.32 C ATOM 340 O GLN A 40 16.126 0.836 -12.501 1.00 24.44 O ATOM 341 CB GLN A 40 13.222 0.637 -14.002 1.00 22.05 C ATOM 342 CG GLN A 40 13.910 -0.639 -14.464 1.00 4.13 C ATOM 343 CD GLN A 40 13.349 -1.165 -15.773 1.00 22.30 C ATOM 344 OE1 GLN A 40 12.172 -0.977 -16.082 1.00 63.12 O ATOM 345 NE2 GLN A 40 14.188 -1.829 -16.550 1.00 50.10 N ATOM 0 H GLN A 40 12.237 2.604 -12.926 1.00 70.25 H new ATOM 0 HA GLN A 40 13.708 0.420 -11.916 1.00 13.23 H new ATOM 0 HB2 GLN A 40 12.155 0.443 -13.893 1.00 22.05 H new ATOM 0 HB3 GLN A 40 13.331 1.397 -14.776 1.00 22.05 H new ATOM 0 HG2 GLN A 40 14.977 -0.450 -14.580 1.00 4.13 H new ATOM 0 HG3 GLN A 40 13.804 -1.404 -13.694 1.00 4.13 H new ATOM 0 HE21 GLN A 40 15.156 -1.963 -16.258 1.00 50.10 H new ATOM 0 HE22 GLN A 40 13.867 -2.207 -17.442 1.00 50.10 H new ATOM 354 N MET A 41 15.447 2.812 -13.344 1.00 24.55 N ATOM 355 CA MET A 41 16.798 3.327 -13.555 1.00 34.13 C ATOM 356 C MET A 41 17.563 3.420 -12.235 1.00 2.21 C ATOM 357 O MET A 41 18.769 3.181 -12.189 1.00 15.42 O ATOM 358 CB MET A 41 16.744 4.704 -14.226 1.00 13.11 C ATOM 359 CG MET A 41 18.107 5.250 -14.626 1.00 3.42 C ATOM 360 SD MET A 41 18.935 4.226 -15.862 1.00 42.22 S ATOM 361 CE MET A 41 17.774 4.336 -17.222 1.00 41.04 C ATOM 0 H MET A 41 14.706 3.459 -13.613 1.00 24.55 H new ATOM 0 HA MET A 41 17.325 2.632 -14.209 1.00 34.13 H new ATOM 0 HB2 MET A 41 16.115 4.640 -15.114 1.00 13.11 H new ATOM 0 HB3 MET A 41 16.266 5.410 -13.547 1.00 13.11 H new ATOM 0 HG2 MET A 41 17.988 6.260 -15.018 1.00 3.42 H new ATOM 0 HG3 MET A 41 18.738 5.324 -13.740 1.00 3.42 H new ATOM 0 HE1 MET A 41 18.277 4.073 -18.152 1.00 41.04 H new ATOM 0 HE2 MET A 41 16.946 3.648 -17.050 1.00 41.04 H new ATOM 0 HE3 MET A 41 17.391 5.354 -17.292 1.00 41.04 H new ATOM 371 N HIS A 42 16.853 3.747 -11.161 1.00 45.51 N ATOM 372 CA HIS A 42 17.476 3.877 -9.845 1.00 22.35 C ATOM 373 C HIS A 42 17.416 2.560 -9.073 1.00 72.04 C ATOM 374 O HIS A 42 17.844 2.489 -7.920 1.00 2.10 O ATOM 375 CB HIS A 42 16.815 4.999 -9.035 1.00 5.43 C ATOM 376 CG HIS A 42 17.234 6.378 -9.453 1.00 52.51 C ATOM 377 ND1 HIS A 42 18.137 7.139 -8.740 1.00 15.33 N ATOM 378 CD2 HIS A 42 16.868 7.138 -10.514 1.00 45.35 C ATOM 379 CE1 HIS A 42 18.307 8.299 -9.342 1.00 14.23 C ATOM 380 NE2 HIS A 42 17.549 8.325 -10.419 1.00 52.53 N ATOM 0 H HIS A 42 15.849 3.927 -11.173 1.00 45.51 H new ATOM 0 HA HIS A 42 18.524 4.133 -10.001 1.00 22.35 H new ATOM 0 HB2 HIS A 42 15.733 4.914 -9.131 1.00 5.43 H new ATOM 0 HB3 HIS A 42 17.053 4.861 -7.980 1.00 5.43 H new ATOM 0 HD2 HIS A 42 16.170 6.861 -11.290 1.00 45.35 H new ATOM 0 HE1 HIS A 42 18.958 9.094 -9.009 1.00 14.23 H new ATOM 0 HE2 HIS A 42 17.480 9.102 -11.076 1.00 52.53 H new ATOM 389 N ASN A 43 16.886 1.523 -9.721 1.00 5.11 N ATOM 390 CA ASN A 43 16.815 0.178 -9.140 1.00 32.15 C ATOM 391 C ASN A 43 16.000 0.159 -7.850 1.00 5.23 C ATOM 392 O ASN A 43 16.340 -0.554 -6.905 1.00 53.30 O ATOM 393 CB ASN A 43 18.218 -0.381 -8.863 1.00 44.04 C ATOM 394 CG ASN A 43 19.012 -0.654 -10.125 1.00 2.51 C ATOM 395 OD1 ASN A 43 18.450 -0.948 -11.180 1.00 53.12 O ATOM 396 ND2 ASN A 43 20.329 -0.572 -10.020 1.00 70.35 N ATOM 0 H ASN A 43 16.494 1.589 -10.661 1.00 5.11 H new ATOM 0 HA ASN A 43 16.315 -0.453 -9.875 1.00 32.15 H new ATOM 0 HB2 ASN A 43 18.768 0.326 -8.242 1.00 44.04 H new ATOM 0 HB3 ASN A 43 18.128 -1.305 -8.291 1.00 44.04 H new ATOM 0 HD21 ASN A 43 20.918 -0.756 -10.832 1.00 70.35 H new ATOM 0 HD22 ASN A 43 20.755 -0.325 -9.127 1.00 70.35 H new ATOM 403 N ILE A 44 14.922 0.925 -7.809 1.00 63.02 N ATOM 404 CA ILE A 44 14.039 0.911 -6.652 1.00 53.14 C ATOM 405 C ILE A 44 12.828 0.021 -6.939 1.00 72.40 C ATOM 406 O ILE A 44 12.443 -0.147 -8.097 1.00 13.33 O ATOM 407 CB ILE A 44 13.583 2.339 -6.252 1.00 73.54 C ATOM 408 CG1 ILE A 44 12.813 2.310 -4.926 1.00 61.03 C ATOM 409 CG2 ILE A 44 12.733 2.960 -7.349 1.00 33.13 C ATOM 410 CD1 ILE A 44 12.395 3.679 -4.431 1.00 1.10 C ATOM 0 H ILE A 44 14.638 1.559 -8.556 1.00 63.02 H new ATOM 0 HA ILE A 44 14.597 0.505 -5.808 1.00 53.14 H new ATOM 0 HB ILE A 44 14.473 2.955 -6.119 1.00 73.54 H new ATOM 0 HG12 ILE A 44 11.924 1.691 -5.046 1.00 61.03 H new ATOM 0 HG13 ILE A 44 13.433 1.833 -4.167 1.00 61.03 H new ATOM 0 HG21 ILE A 44 12.424 3.961 -7.047 1.00 33.13 H new ATOM 0 HG22 ILE A 44 13.314 3.021 -8.269 1.00 33.13 H new ATOM 0 HG23 ILE A 44 11.850 2.344 -7.518 1.00 33.13 H new ATOM 0 HD11 ILE A 44 11.856 3.576 -3.489 1.00 1.10 H new ATOM 0 HD12 ILE A 44 13.280 4.296 -4.277 1.00 1.10 H new ATOM 0 HD13 ILE A 44 11.748 4.151 -5.170 1.00 1.10 H new ATOM 422 N GLU A 45 12.273 -0.589 -5.896 1.00 53.11 N ATOM 423 CA GLU A 45 11.117 -1.467 -6.039 1.00 21.33 C ATOM 424 C GLU A 45 9.910 -0.692 -6.566 1.00 41.44 C ATOM 425 O GLU A 45 9.350 0.152 -5.865 1.00 73.34 O ATOM 426 CB GLU A 45 10.779 -2.113 -4.691 1.00 12.43 C ATOM 427 CG GLU A 45 9.611 -3.085 -4.747 1.00 70.34 C ATOM 428 CD GLU A 45 9.902 -4.297 -5.607 1.00 2.14 C ATOM 429 OE1 GLU A 45 10.479 -5.270 -5.084 1.00 52.41 O ATOM 430 OE2 GLU A 45 9.557 -4.283 -6.807 1.00 62.02 O ATOM 0 H GLU A 45 12.608 -0.490 -4.938 1.00 53.11 H new ATOM 0 HA GLU A 45 11.365 -2.248 -6.758 1.00 21.33 H new ATOM 0 HB2 GLU A 45 11.659 -2.639 -4.321 1.00 12.43 H new ATOM 0 HB3 GLU A 45 10.551 -1.328 -3.970 1.00 12.43 H new ATOM 0 HG2 GLU A 45 9.366 -3.412 -3.736 1.00 70.34 H new ATOM 0 HG3 GLU A 45 8.733 -2.570 -5.137 1.00 70.34 H new ATOM 437 N ALA A 46 9.516 -0.981 -7.797 1.00 22.01 N ATOM 438 CA ALA A 46 8.394 -0.297 -8.416 1.00 42.14 C ATOM 439 C ALA A 46 7.260 -1.273 -8.696 1.00 53.41 C ATOM 440 O ALA A 46 7.396 -2.182 -9.512 1.00 52.30 O ATOM 441 CB ALA A 46 8.839 0.382 -9.702 1.00 64.22 C ATOM 0 H ALA A 46 9.958 -1.686 -8.387 1.00 22.01 H new ATOM 0 HA ALA A 46 8.028 0.464 -7.726 1.00 42.14 H new ATOM 0 HB1 ALA A 46 7.990 0.891 -10.157 1.00 64.22 H new ATOM 0 HB2 ALA A 46 9.620 1.108 -9.478 1.00 64.22 H new ATOM 0 HB3 ALA A 46 9.226 -0.366 -10.393 1.00 64.22 H new ATOM 447 N ASN A 47 6.143 -1.086 -8.009 1.00 55.01 N ATOM 448 CA ASN A 47 4.975 -1.941 -8.191 1.00 12.31 C ATOM 449 C ASN A 47 3.884 -1.194 -8.948 1.00 51.52 C ATOM 450 O ASN A 47 3.780 0.029 -8.852 1.00 5.11 O ATOM 451 CB ASN A 47 4.431 -2.421 -6.837 1.00 20.24 C ATOM 452 CG ASN A 47 5.225 -3.569 -6.232 1.00 14.53 C ATOM 453 OD1 ASN A 47 6.523 -3.612 -6.491 1.00 63.25 O flip ATOM 454 ND2 ASN A 47 4.669 -4.410 -5.521 1.00 73.14 N flip ATOM 0 H ASN A 47 6.019 -0.347 -7.317 1.00 55.01 H new ATOM 0 HA ASN A 47 5.282 -2.811 -8.771 1.00 12.31 H new ATOM 0 HB2 ASN A 47 4.429 -1.584 -6.139 1.00 20.24 H new ATOM 0 HB3 ASN A 47 3.394 -2.734 -6.962 1.00 20.24 H new ATOM 0 HD21 ASN A 47 3.667 -4.345 -5.343 1.00 73.14 H new ATOM 0 HD22 ASN A 47 5.212 -5.170 -5.111 1.00 73.14 H new ATOM 461 N LYS A 48 3.081 -1.925 -9.706 1.00 21.22 N ATOM 462 CA LYS A 48 1.995 -1.320 -10.465 1.00 41.34 C ATOM 463 C LYS A 48 0.682 -1.455 -9.707 1.00 24.02 C ATOM 464 O LYS A 48 0.390 -2.507 -9.139 1.00 63.15 O ATOM 465 CB LYS A 48 1.867 -1.976 -11.841 1.00 72.14 C ATOM 466 CG LYS A 48 3.139 -1.919 -12.670 1.00 60.50 C ATOM 467 CD LYS A 48 2.948 -2.583 -14.023 1.00 40.43 C ATOM 468 CE LYS A 48 4.265 -2.715 -14.772 1.00 60.31 C ATOM 469 NZ LYS A 48 5.220 -3.604 -14.056 1.00 41.11 N ATOM 0 H LYS A 48 3.160 -2.936 -9.812 1.00 21.22 H new ATOM 0 HA LYS A 48 2.222 -0.263 -10.601 1.00 41.34 H new ATOM 0 HB2 LYS A 48 1.576 -3.018 -11.710 1.00 72.14 H new ATOM 0 HB3 LYS A 48 1.063 -1.488 -12.392 1.00 72.14 H new ATOM 0 HG2 LYS A 48 3.437 -0.880 -12.812 1.00 60.50 H new ATOM 0 HG3 LYS A 48 3.948 -2.412 -12.132 1.00 60.50 H new ATOM 0 HD2 LYS A 48 2.506 -3.570 -13.886 1.00 40.43 H new ATOM 0 HD3 LYS A 48 2.246 -2.000 -14.619 1.00 40.43 H new ATOM 0 HE2 LYS A 48 4.078 -3.111 -15.770 1.00 60.31 H new ATOM 0 HE3 LYS A 48 4.712 -1.729 -14.899 1.00 60.31 H new ATOM 0 HZ1 LYS A 48 5.945 -3.942 -14.721 1.00 41.11 H new ATOM 0 HZ2 LYS A 48 5.677 -3.075 -13.286 1.00 41.11 H new ATOM 0 HZ3 LYS A 48 4.707 -4.417 -13.660 1.00 41.11 H new ATOM 483 N ILE A 49 -0.099 -0.390 -9.696 1.00 11.25 N ATOM 484 CA ILE A 49 -1.392 -0.395 -9.025 1.00 12.32 C ATOM 485 C ILE A 49 -2.522 -0.160 -10.022 1.00 23.34 C ATOM 486 O ILE A 49 -2.452 0.749 -10.844 1.00 54.34 O ATOM 487 CB ILE A 49 -1.450 0.662 -7.902 1.00 63.33 C ATOM 488 CG1 ILE A 49 -0.658 1.916 -8.299 1.00 12.32 C ATOM 489 CG2 ILE A 49 -0.933 0.078 -6.598 1.00 62.33 C ATOM 490 CD1 ILE A 49 -0.493 2.925 -7.180 1.00 15.44 C ATOM 0 H ILE A 49 0.138 0.494 -10.145 1.00 11.25 H new ATOM 0 HA ILE A 49 -1.519 -1.379 -8.573 1.00 12.32 H new ATOM 0 HB ILE A 49 -2.489 0.956 -7.753 1.00 63.33 H new ATOM 0 HG12 ILE A 49 0.329 1.613 -8.649 1.00 12.32 H new ATOM 0 HG13 ILE A 49 -1.160 2.399 -9.138 1.00 12.32 H new ATOM 0 HG21 ILE A 49 -0.980 0.836 -5.816 1.00 62.33 H new ATOM 0 HG22 ILE A 49 -1.547 -0.776 -6.313 1.00 62.33 H new ATOM 0 HG23 ILE A 49 0.100 -0.245 -6.728 1.00 62.33 H new ATOM 0 HD11 ILE A 49 0.077 3.780 -7.542 1.00 15.44 H new ATOM 0 HD12 ILE A 49 -1.475 3.259 -6.844 1.00 15.44 H new ATOM 0 HD13 ILE A 49 0.037 2.462 -6.348 1.00 15.44 H new ATOM 502 N ASP A 50 -3.540 -1.012 -9.963 1.00 1.53 N ATOM 503 CA ASP A 50 -4.683 -0.931 -10.873 1.00 51.22 C ATOM 504 C ASP A 50 -5.942 -0.472 -10.141 1.00 53.30 C ATOM 505 O ASP A 50 -6.397 -1.132 -9.204 1.00 24.20 O ATOM 506 CB ASP A 50 -4.923 -2.295 -11.531 1.00 41.24 C ATOM 507 CG ASP A 50 -6.244 -2.377 -12.275 1.00 45.15 C ATOM 508 OD1 ASP A 50 -6.364 -1.773 -13.360 1.00 31.03 O ATOM 509 OD2 ASP A 50 -7.166 -3.070 -11.784 1.00 1.11 O ATOM 0 H ASP A 50 -3.599 -1.775 -9.288 1.00 1.53 H new ATOM 0 HA ASP A 50 -4.454 -0.194 -11.642 1.00 51.22 H new ATOM 0 HB2 ASP A 50 -4.109 -2.504 -12.225 1.00 41.24 H new ATOM 0 HB3 ASP A 50 -4.896 -3.070 -10.765 1.00 41.24 H new ATOM 514 N SER A 51 -6.490 0.664 -10.561 1.00 60.31 N ATOM 515 CA SER A 51 -7.746 1.182 -10.014 1.00 34.43 C ATOM 516 C SER A 51 -8.385 2.148 -11.015 1.00 12.00 C ATOM 517 O SER A 51 -7.689 2.709 -11.860 1.00 43.31 O ATOM 518 CB SER A 51 -7.510 1.898 -8.675 1.00 75.32 C ATOM 519 OG SER A 51 -6.957 1.021 -7.707 1.00 22.05 O ATOM 0 H SER A 51 -6.080 1.252 -11.287 1.00 60.31 H new ATOM 0 HA SER A 51 -8.417 0.342 -9.838 1.00 34.43 H new ATOM 0 HB2 SER A 51 -6.839 2.744 -8.827 1.00 75.32 H new ATOM 0 HB3 SER A 51 -8.453 2.301 -8.306 1.00 75.32 H new ATOM 0 HG SER A 51 -6.973 0.103 -8.050 1.00 22.05 H new ATOM 525 N GLY A 52 -9.695 2.354 -10.913 1.00 21.10 N ATOM 526 CA GLY A 52 -10.389 3.236 -11.842 1.00 23.43 C ATOM 527 C GLY A 52 -10.014 4.695 -11.644 1.00 61.22 C ATOM 528 O GLY A 52 -9.759 5.418 -12.607 1.00 75.11 O ATOM 0 H GLY A 52 -10.291 1.927 -10.204 1.00 21.10 H new ATOM 0 HA2 GLY A 52 -10.155 2.939 -12.864 1.00 23.43 H new ATOM 0 HA3 GLY A 52 -11.465 3.120 -11.714 1.00 23.43 H new ATOM 532 N LYS A 53 -9.962 5.117 -10.386 1.00 70.53 N ATOM 533 CA LYS A 53 -9.557 6.480 -10.025 1.00 71.01 C ATOM 534 C LYS A 53 -8.083 6.712 -10.329 1.00 1.15 C ATOM 535 O LYS A 53 -7.582 7.831 -10.230 1.00 10.12 O ATOM 536 CB LYS A 53 -9.769 6.714 -8.528 1.00 44.21 C ATOM 537 CG LYS A 53 -9.055 5.683 -7.663 1.00 24.02 C ATOM 538 CD LYS A 53 -8.755 6.197 -6.264 1.00 41.43 C ATOM 539 CE LYS A 53 -7.421 6.939 -6.199 1.00 3.34 C ATOM 540 NZ LYS A 53 -7.437 8.242 -6.924 1.00 31.01 N ATOM 0 H LYS A 53 -10.198 4.530 -9.586 1.00 70.53 H new ATOM 0 HA LYS A 53 -10.167 7.167 -10.612 1.00 71.01 H new ATOM 0 HB2 LYS A 53 -9.413 7.710 -8.267 1.00 44.21 H new ATOM 0 HB3 LYS A 53 -10.836 6.689 -8.308 1.00 44.21 H new ATOM 0 HG2 LYS A 53 -9.670 4.786 -7.592 1.00 24.02 H new ATOM 0 HG3 LYS A 53 -8.122 5.392 -8.147 1.00 24.02 H new ATOM 0 HD2 LYS A 53 -9.556 6.863 -5.943 1.00 41.43 H new ATOM 0 HD3 LYS A 53 -8.738 5.360 -5.566 1.00 41.43 H new ATOM 0 HE2 LYS A 53 -7.161 7.115 -5.155 1.00 3.34 H new ATOM 0 HE3 LYS A 53 -6.640 6.306 -6.620 1.00 3.34 H new ATOM 0 HZ1 LYS A 53 -6.586 8.787 -6.678 1.00 31.01 H new ATOM 0 HZ2 LYS A 53 -7.453 8.069 -7.949 1.00 31.01 H new ATOM 0 HZ3 LYS A 53 -8.284 8.781 -6.651 1.00 31.01 H new ATOM 554 N LEU A 54 -7.392 5.640 -10.659 1.00 44.13 N ATOM 555 CA LEU A 54 -5.947 5.646 -10.691 1.00 1.20 C ATOM 556 C LEU A 54 -5.412 5.461 -12.111 1.00 65.14 C ATOM 557 O LEU A 54 -4.597 6.252 -12.586 1.00 44.30 O ATOM 558 CB LEU A 54 -5.465 4.532 -9.759 1.00 24.32 C ATOM 559 CG LEU A 54 -3.970 4.474 -9.472 1.00 40.13 C ATOM 560 CD1 LEU A 54 -3.734 3.820 -8.124 1.00 14.42 C ATOM 561 CD2 LEU A 54 -3.249 3.695 -10.555 1.00 34.14 C ATOM 0 H LEU A 54 -7.814 4.746 -10.911 1.00 44.13 H new ATOM 0 HA LEU A 54 -5.568 6.611 -10.354 1.00 1.20 H new ATOM 0 HB2 LEU A 54 -5.989 4.634 -8.809 1.00 24.32 H new ATOM 0 HB3 LEU A 54 -5.766 3.576 -10.188 1.00 24.32 H new ATOM 0 HG LEU A 54 -3.577 5.491 -9.457 1.00 40.13 H new ATOM 0 HD11 LEU A 54 -2.664 3.780 -7.921 1.00 14.42 H new ATOM 0 HD12 LEU A 54 -4.229 4.401 -7.346 1.00 14.42 H new ATOM 0 HD13 LEU A 54 -4.139 2.808 -8.134 1.00 14.42 H new ATOM 0 HD21 LEU A 54 -2.182 3.665 -10.332 1.00 34.14 H new ATOM 0 HD22 LEU A 54 -3.641 2.679 -10.594 1.00 34.14 H new ATOM 0 HD23 LEU A 54 -3.405 4.181 -11.518 1.00 34.14 H new ATOM 573 N GLY A 55 -5.884 4.427 -12.790 1.00 14.22 N ATOM 574 CA GLY A 55 -5.337 4.080 -14.083 1.00 70.30 C ATOM 575 C GLY A 55 -4.126 3.187 -13.927 1.00 15.43 C ATOM 576 O GLY A 55 -4.246 2.053 -13.463 1.00 74.12 O ATOM 0 H GLY A 55 -6.638 3.821 -12.467 1.00 14.22 H new ATOM 0 HA2 GLY A 55 -6.095 3.573 -14.680 1.00 70.30 H new ATOM 0 HA3 GLY A 55 -5.060 4.986 -14.622 1.00 70.30 H new ATOM 580 N TYR A 56 -2.963 3.697 -14.295 1.00 61.01 N ATOM 581 CA TYR A 56 -1.713 2.990 -14.064 1.00 13.23 C ATOM 582 C TYR A 56 -0.723 3.897 -13.352 1.00 12.41 C ATOM 583 O TYR A 56 -0.381 4.969 -13.847 1.00 40.40 O ATOM 584 CB TYR A 56 -1.119 2.481 -15.380 1.00 73.03 C ATOM 585 CG TYR A 56 -1.836 1.270 -15.928 1.00 74.22 C ATOM 586 CD1 TYR A 56 -1.478 -0.007 -15.519 1.00 40.12 C ATOM 587 CD2 TYR A 56 -2.876 1.401 -16.839 1.00 45.34 C ATOM 588 CE1 TYR A 56 -2.134 -1.120 -16.002 1.00 63.24 C ATOM 589 CE2 TYR A 56 -3.540 0.292 -17.324 1.00 43.23 C ATOM 590 CZ TYR A 56 -3.165 -0.966 -16.902 1.00 42.32 C ATOM 591 OH TYR A 56 -3.826 -2.074 -17.380 1.00 2.11 O ATOM 0 H TYR A 56 -2.857 4.601 -14.756 1.00 61.01 H new ATOM 0 HA TYR A 56 -1.920 2.127 -13.431 1.00 13.23 H new ATOM 0 HB2 TYR A 56 -1.153 3.281 -16.120 1.00 73.03 H new ATOM 0 HB3 TYR A 56 -0.069 2.234 -15.225 1.00 73.03 H new ATOM 0 HD1 TYR A 56 -0.672 -0.131 -14.811 1.00 40.12 H new ATOM 0 HD2 TYR A 56 -3.170 2.385 -17.173 1.00 45.34 H new ATOM 0 HE1 TYR A 56 -1.841 -2.107 -15.676 1.00 63.24 H new ATOM 0 HE2 TYR A 56 -4.349 0.409 -18.030 1.00 43.23 H new ATOM 0 HH TYR A 56 -4.527 -1.793 -18.005 1.00 2.11 H new ATOM 601 N SER A 57 -0.287 3.476 -12.174 1.00 40.21 N ATOM 602 CA SER A 57 0.659 4.250 -11.390 1.00 34.43 C ATOM 603 C SER A 57 1.735 3.360 -10.802 1.00 3.21 C ATOM 604 O SER A 57 1.636 2.130 -10.838 1.00 71.43 O ATOM 605 CB SER A 57 -0.057 4.992 -10.267 1.00 31.42 C ATOM 606 OG SER A 57 -1.008 5.893 -10.788 1.00 72.05 O ATOM 0 H SER A 57 -0.576 2.599 -11.740 1.00 40.21 H new ATOM 0 HA SER A 57 1.128 4.973 -12.057 1.00 34.43 H new ATOM 0 HB2 SER A 57 -0.550 4.276 -9.609 1.00 31.42 H new ATOM 0 HB3 SER A 57 0.670 5.533 -9.662 1.00 31.42 H new ATOM 0 HG SER A 57 -1.585 6.214 -10.064 1.00 72.05 H new ATOM 612 N ILE A 58 2.752 3.999 -10.254 1.00 34.30 N ATOM 613 CA ILE A 58 3.876 3.302 -9.670 1.00 34.43 C ATOM 614 C ILE A 58 3.838 3.450 -8.157 1.00 61.04 C ATOM 615 O ILE A 58 4.050 4.540 -7.630 1.00 71.14 O ATOM 616 CB ILE A 58 5.203 3.873 -10.203 1.00 53.15 C ATOM 617 CG1 ILE A 58 5.135 4.033 -11.727 1.00 63.14 C ATOM 618 CG2 ILE A 58 6.366 2.977 -9.803 1.00 10.41 C ATOM 619 CD1 ILE A 58 5.053 2.723 -12.485 1.00 23.02 C ATOM 0 H ILE A 58 2.819 5.015 -10.203 1.00 34.30 H new ATOM 0 HA ILE A 58 3.810 2.248 -9.941 1.00 34.43 H new ATOM 0 HB ILE A 58 5.366 4.856 -9.761 1.00 53.15 H new ATOM 0 HG12 ILE A 58 4.266 4.641 -11.979 1.00 63.14 H new ATOM 0 HG13 ILE A 58 6.015 4.580 -12.064 1.00 63.14 H new ATOM 0 HG21 ILE A 58 7.296 3.395 -10.188 1.00 10.41 H new ATOM 0 HG22 ILE A 58 6.419 2.913 -8.716 1.00 10.41 H new ATOM 0 HG23 ILE A 58 6.217 1.980 -10.218 1.00 10.41 H new ATOM 0 HD11 ILE A 58 5.008 2.924 -13.555 1.00 23.02 H new ATOM 0 HD12 ILE A 58 5.934 2.120 -12.266 1.00 23.02 H new ATOM 0 HD13 ILE A 58 4.158 2.182 -12.180 1.00 23.02 H new ATOM 631 N THR A 59 3.544 2.369 -7.463 1.00 5.54 N ATOM 632 CA THR A 59 3.479 2.413 -6.018 1.00 25.24 C ATOM 633 C THR A 59 4.773 1.881 -5.419 1.00 21.23 C ATOM 634 O THR A 59 5.385 0.946 -5.945 1.00 43.44 O ATOM 635 CB THR A 59 2.267 1.624 -5.465 1.00 10.34 C ATOM 636 OG1 THR A 59 2.126 1.850 -4.054 1.00 61.22 O ATOM 637 CG2 THR A 59 2.407 0.132 -5.724 1.00 11.33 C ATOM 0 H THR A 59 3.348 1.456 -7.873 1.00 5.54 H new ATOM 0 HA THR A 59 3.347 3.455 -5.728 1.00 25.24 H new ATOM 0 HB THR A 59 1.379 1.983 -5.985 1.00 10.34 H new ATOM 0 HG1 THR A 59 1.355 1.347 -3.718 1.00 61.22 H new ATOM 0 HG21 THR A 59 1.539 -0.390 -5.322 1.00 11.33 H new ATOM 0 HG22 THR A 59 2.473 -0.046 -6.797 1.00 11.33 H new ATOM 0 HG23 THR A 59 3.310 -0.238 -5.238 1.00 11.33 H new ATOM 645 N VAL A 60 5.196 2.507 -4.339 1.00 42.23 N ATOM 646 CA VAL A 60 6.385 2.094 -3.619 1.00 11.42 C ATOM 647 C VAL A 60 6.064 1.995 -2.138 1.00 33.45 C ATOM 648 O VAL A 60 4.947 2.321 -1.727 1.00 42.14 O ATOM 649 CB VAL A 60 7.561 3.074 -3.830 1.00 55.52 C ATOM 650 CG1 VAL A 60 7.997 3.091 -5.287 1.00 61.23 C ATOM 651 CG2 VAL A 60 7.187 4.474 -3.370 1.00 23.33 C ATOM 0 H VAL A 60 4.725 3.317 -3.935 1.00 42.23 H new ATOM 0 HA VAL A 60 6.692 1.123 -4.008 1.00 11.42 H new ATOM 0 HB VAL A 60 8.400 2.727 -3.226 1.00 55.52 H new ATOM 0 HG11 VAL A 60 8.826 3.788 -5.411 1.00 61.23 H new ATOM 0 HG12 VAL A 60 8.316 2.092 -5.583 1.00 61.23 H new ATOM 0 HG13 VAL A 60 7.162 3.406 -5.913 1.00 61.23 H new ATOM 0 HG21 VAL A 60 8.030 5.146 -3.528 1.00 23.33 H new ATOM 0 HG22 VAL A 60 6.329 4.828 -3.941 1.00 23.33 H new ATOM 0 HG23 VAL A 60 6.934 4.453 -2.310 1.00 23.33 H new ATOM 661 N ALA A 61 7.014 1.509 -1.353 1.00 1.22 N ATOM 662 CA ALA A 61 6.850 1.453 0.092 1.00 10.15 C ATOM 663 C ALA A 61 6.562 2.842 0.648 1.00 62.42 C ATOM 664 O ALA A 61 7.097 3.837 0.161 1.00 42.22 O ATOM 665 CB ALA A 61 8.086 0.864 0.750 1.00 44.34 C ATOM 0 H ALA A 61 7.906 1.148 -1.692 1.00 1.22 H new ATOM 0 HA ALA A 61 6.002 0.806 0.316 1.00 10.15 H new ATOM 0 HB1 ALA A 61 7.943 0.831 1.830 1.00 44.34 H new ATOM 0 HB2 ALA A 61 8.251 -0.146 0.375 1.00 44.34 H new ATOM 0 HB3 ALA A 61 8.952 1.484 0.518 1.00 44.34 H new ATOM 671 N GLU A 62 5.718 2.896 1.670 1.00 11.14 N ATOM 672 CA GLU A 62 5.286 4.161 2.265 1.00 12.42 C ATOM 673 C GLU A 62 6.474 5.048 2.683 1.00 73.22 C ATOM 674 O GLU A 62 6.481 6.242 2.377 1.00 70.43 O ATOM 675 CB GLU A 62 4.358 3.910 3.465 1.00 34.33 C ATOM 676 CG GLU A 62 3.035 3.236 3.105 1.00 2.35 C ATOM 677 CD GLU A 62 3.208 1.827 2.573 1.00 71.10 C ATOM 678 OE1 GLU A 62 3.871 1.011 3.243 1.00 43.23 O ATOM 679 OE2 GLU A 62 2.702 1.531 1.473 1.00 32.30 O ATOM 0 H GLU A 62 5.313 2.070 2.111 1.00 11.14 H new ATOM 0 HA GLU A 62 4.734 4.700 1.495 1.00 12.42 H new ATOM 0 HB2 GLU A 62 4.883 3.290 4.192 1.00 34.33 H new ATOM 0 HB3 GLU A 62 4.147 4.862 3.952 1.00 34.33 H new ATOM 0 HG2 GLU A 62 2.397 3.208 3.988 1.00 2.35 H new ATOM 0 HG3 GLU A 62 2.519 3.839 2.358 1.00 2.35 H new ATOM 686 N PRO A 63 7.492 4.504 3.390 1.00 34.25 N ATOM 687 CA PRO A 63 8.687 5.277 3.751 1.00 4.34 C ATOM 688 C PRO A 63 9.423 5.832 2.529 1.00 32.43 C ATOM 689 O PRO A 63 9.877 6.975 2.532 1.00 42.32 O ATOM 690 CB PRO A 63 9.574 4.266 4.490 1.00 2.45 C ATOM 691 CG PRO A 63 9.028 2.927 4.138 1.00 52.52 C ATOM 692 CD PRO A 63 7.559 3.132 3.925 1.00 63.52 C ATOM 0 HA PRO A 63 8.427 6.151 4.349 1.00 4.34 H new ATOM 0 HB2 PRO A 63 10.615 4.359 4.182 1.00 2.45 H new ATOM 0 HB3 PRO A 63 9.544 4.431 5.567 1.00 2.45 H new ATOM 0 HG2 PRO A 63 9.503 2.534 3.239 1.00 52.52 H new ATOM 0 HG3 PRO A 63 9.211 2.207 4.936 1.00 52.52 H new ATOM 0 HD2 PRO A 63 7.147 2.405 3.225 1.00 63.52 H new ATOM 0 HD3 PRO A 63 6.998 3.033 4.854 1.00 63.52 H new ATOM 700 N ASP A 64 9.506 5.031 1.474 1.00 31.41 N ATOM 701 CA ASP A 64 10.276 5.402 0.288 1.00 52.34 C ATOM 702 C ASP A 64 9.434 6.206 -0.693 1.00 25.14 C ATOM 703 O ASP A 64 9.919 6.612 -1.751 1.00 50.33 O ATOM 704 CB ASP A 64 10.823 4.160 -0.420 1.00 21.20 C ATOM 705 CG ASP A 64 11.720 3.324 0.470 1.00 42.24 C ATOM 706 OD1 ASP A 64 12.896 3.697 0.661 1.00 10.41 O ATOM 707 OD2 ASP A 64 11.249 2.290 0.985 1.00 0.12 O ATOM 0 H ASP A 64 9.051 4.120 1.413 1.00 31.41 H new ATOM 0 HA ASP A 64 11.107 6.020 0.628 1.00 52.34 H new ATOM 0 HB2 ASP A 64 9.990 3.548 -0.766 1.00 21.20 H new ATOM 0 HB3 ASP A 64 11.381 4.468 -1.304 1.00 21.20 H new ATOM 712 N PHE A 65 8.178 6.441 -0.334 1.00 62.14 N ATOM 713 CA PHE A 65 7.254 7.163 -1.201 1.00 12.11 C ATOM 714 C PHE A 65 7.751 8.581 -1.454 1.00 63.43 C ATOM 715 O PHE A 65 7.529 9.142 -2.526 1.00 71.22 O ATOM 716 CB PHE A 65 5.851 7.190 -0.586 1.00 44.20 C ATOM 717 CG PHE A 65 4.793 7.711 -1.519 1.00 30.15 C ATOM 718 CD1 PHE A 65 4.314 6.919 -2.549 1.00 1.24 C ATOM 719 CD2 PHE A 65 4.281 8.991 -1.369 1.00 21.42 C ATOM 720 CE1 PHE A 65 3.342 7.390 -3.411 1.00 10.34 C ATOM 721 CE2 PHE A 65 3.309 9.468 -2.228 1.00 34.22 C ATOM 722 CZ PHE A 65 2.839 8.666 -3.250 1.00 2.41 C ATOM 0 H PHE A 65 7.775 6.141 0.554 1.00 62.14 H new ATOM 0 HA PHE A 65 7.203 6.641 -2.157 1.00 12.11 H new ATOM 0 HB2 PHE A 65 5.582 6.181 -0.272 1.00 44.20 H new ATOM 0 HB3 PHE A 65 5.869 7.809 0.311 1.00 44.20 H new ATOM 0 HD1 PHE A 65 4.705 5.921 -2.680 1.00 1.24 H new ATOM 0 HD2 PHE A 65 4.646 9.622 -0.572 1.00 21.42 H new ATOM 0 HE1 PHE A 65 2.976 6.761 -4.209 1.00 10.34 H new ATOM 0 HE2 PHE A 65 2.917 10.466 -2.100 1.00 34.22 H new ATOM 0 HZ PHE A 65 2.079 9.036 -3.922 1.00 2.41 H new ATOM 732 N THR A 66 8.441 9.144 -0.469 1.00 33.11 N ATOM 733 CA THR A 66 9.012 10.476 -0.599 1.00 42.11 C ATOM 734 C THR A 66 10.004 10.533 -1.764 1.00 13.23 C ATOM 735 O THR A 66 10.025 11.499 -2.529 1.00 25.10 O ATOM 736 CB THR A 66 9.704 10.924 0.712 1.00 1.11 C ATOM 737 OG1 THR A 66 10.325 12.202 0.537 1.00 24.33 O ATOM 738 CG2 THR A 66 10.746 9.911 1.166 1.00 11.55 C ATOM 0 H THR A 66 8.618 8.696 0.430 1.00 33.11 H new ATOM 0 HA THR A 66 8.192 11.164 -0.803 1.00 42.11 H new ATOM 0 HB THR A 66 8.934 10.995 1.481 1.00 1.11 H new ATOM 0 HG1 THR A 66 10.757 12.473 1.374 1.00 24.33 H new ATOM 0 HG21 THR A 66 11.212 10.257 2.089 1.00 11.55 H new ATOM 0 HG22 THR A 66 10.266 8.948 1.341 1.00 11.55 H new ATOM 0 HG23 THR A 66 11.508 9.801 0.394 1.00 11.55 H new ATOM 746 N ALA A 67 10.795 9.473 -1.919 1.00 52.13 N ATOM 747 CA ALA A 67 11.777 9.400 -2.991 1.00 63.34 C ATOM 748 C ALA A 67 11.086 9.395 -4.344 1.00 64.02 C ATOM 749 O ALA A 67 11.523 10.068 -5.276 1.00 32.20 O ATOM 750 CB ALA A 67 12.641 8.160 -2.833 1.00 32.24 C ATOM 0 H ALA A 67 10.772 8.653 -1.313 1.00 52.13 H new ATOM 0 HA ALA A 67 12.418 10.279 -2.934 1.00 63.34 H new ATOM 0 HB1 ALA A 67 13.370 8.119 -3.642 1.00 32.24 H new ATOM 0 HB2 ALA A 67 13.162 8.199 -1.876 1.00 32.24 H new ATOM 0 HB3 ALA A 67 12.011 7.271 -2.867 1.00 32.24 H new ATOM 756 N ALA A 68 9.989 8.646 -4.435 1.00 11.34 N ATOM 757 CA ALA A 68 9.211 8.572 -5.663 1.00 41.34 C ATOM 758 C ALA A 68 8.709 9.956 -6.066 1.00 11.15 C ATOM 759 O ALA A 68 8.714 10.310 -7.245 1.00 2.20 O ATOM 760 CB ALA A 68 8.045 7.611 -5.496 1.00 62.05 C ATOM 0 H ALA A 68 9.621 8.082 -3.669 1.00 11.34 H new ATOM 0 HA ALA A 68 9.857 8.197 -6.457 1.00 41.34 H new ATOM 0 HB1 ALA A 68 7.474 7.567 -6.423 1.00 62.05 H new ATOM 0 HB2 ALA A 68 8.424 6.617 -5.256 1.00 62.05 H new ATOM 0 HB3 ALA A 68 7.400 7.958 -4.689 1.00 62.05 H new ATOM 766 N VAL A 69 8.298 10.740 -5.073 1.00 64.24 N ATOM 767 CA VAL A 69 7.821 12.096 -5.315 1.00 62.31 C ATOM 768 C VAL A 69 8.921 12.949 -5.943 1.00 1.53 C ATOM 769 O VAL A 69 8.677 13.682 -6.904 1.00 72.11 O ATOM 770 CB VAL A 69 7.328 12.766 -4.012 1.00 31.12 C ATOM 771 CG1 VAL A 69 6.848 14.185 -4.278 1.00 71.21 C ATOM 772 CG2 VAL A 69 6.218 11.945 -3.372 1.00 2.23 C ATOM 0 H VAL A 69 8.286 10.458 -4.093 1.00 64.24 H new ATOM 0 HA VAL A 69 6.980 12.025 -6.005 1.00 62.31 H new ATOM 0 HB VAL A 69 8.169 12.813 -3.320 1.00 31.12 H new ATOM 0 HG11 VAL A 69 6.506 14.634 -3.346 1.00 71.21 H new ATOM 0 HG12 VAL A 69 7.668 14.776 -4.687 1.00 71.21 H new ATOM 0 HG13 VAL A 69 6.025 14.163 -4.993 1.00 71.21 H new ATOM 0 HG21 VAL A 69 5.885 12.434 -2.456 1.00 2.23 H new ATOM 0 HG22 VAL A 69 5.380 11.863 -4.065 1.00 2.23 H new ATOM 0 HG23 VAL A 69 6.592 10.949 -3.136 1.00 2.23 H new ATOM 782 N TYR A 70 10.136 12.835 -5.413 1.00 71.21 N ATOM 783 CA TYR A 70 11.276 13.573 -5.951 1.00 31.13 C ATOM 784 C TYR A 70 11.555 13.173 -7.395 1.00 53.35 C ATOM 785 O TYR A 70 11.837 14.028 -8.236 1.00 61.21 O ATOM 786 CB TYR A 70 12.528 13.358 -5.096 1.00 72.34 C ATOM 787 CG TYR A 70 12.544 14.167 -3.817 1.00 12.33 C ATOM 788 CD1 TYR A 70 13.052 15.460 -3.802 1.00 54.21 C ATOM 789 CD2 TYR A 70 12.059 13.640 -2.629 1.00 41.51 C ATOM 790 CE1 TYR A 70 13.076 16.204 -2.638 1.00 74.04 C ATOM 791 CE2 TYR A 70 12.078 14.378 -1.462 1.00 71.15 C ATOM 792 CZ TYR A 70 12.586 15.659 -1.470 1.00 40.43 C ATOM 793 OH TYR A 70 12.605 16.397 -0.307 1.00 22.13 O ATOM 0 H TYR A 70 10.356 12.241 -4.614 1.00 71.21 H new ATOM 0 HA TYR A 70 11.019 14.632 -5.927 1.00 31.13 H new ATOM 0 HB2 TYR A 70 12.608 12.300 -4.846 1.00 72.34 H new ATOM 0 HB3 TYR A 70 13.408 13.613 -5.687 1.00 72.34 H new ATOM 0 HD1 TYR A 70 13.435 15.891 -4.715 1.00 54.21 H new ATOM 0 HD2 TYR A 70 11.660 12.636 -2.617 1.00 41.51 H new ATOM 0 HE1 TYR A 70 13.476 17.207 -2.643 1.00 74.04 H new ATOM 0 HE2 TYR A 70 11.696 13.953 -0.546 1.00 71.15 H new ATOM 0 HH TYR A 70 12.223 15.867 0.423 1.00 22.13 H new ATOM 803 N TRP A 71 11.460 11.881 -7.685 1.00 75.40 N ATOM 804 CA TRP A 71 11.700 11.389 -9.037 1.00 13.02 C ATOM 805 C TRP A 71 10.686 11.979 -10.014 1.00 64.53 C ATOM 806 O TRP A 71 11.051 12.454 -11.090 1.00 61.25 O ATOM 807 CB TRP A 71 11.640 9.858 -9.090 1.00 10.11 C ATOM 808 CG TRP A 71 12.610 9.162 -8.174 1.00 3.41 C ATOM 809 CD1 TRP A 71 12.407 7.971 -7.539 1.00 33.03 C ATOM 810 CD2 TRP A 71 13.922 9.605 -7.783 1.00 0.42 C ATOM 811 NE1 TRP A 71 13.504 7.644 -6.781 1.00 11.00 N ATOM 812 CE2 TRP A 71 14.446 8.629 -6.912 1.00 12.15 C ATOM 813 CE3 TRP A 71 14.704 10.727 -8.081 1.00 64.24 C ATOM 814 CZ2 TRP A 71 15.710 8.742 -6.340 1.00 4.02 C ATOM 815 CZ3 TRP A 71 15.957 10.836 -7.510 1.00 32.22 C ATOM 816 CH2 TRP A 71 16.450 9.849 -6.649 1.00 41.41 C ATOM 0 H TRP A 71 11.220 11.158 -7.007 1.00 75.40 H new ATOM 0 HA TRP A 71 12.701 11.706 -9.328 1.00 13.02 H new ATOM 0 HB2 TRP A 71 10.629 9.538 -8.838 1.00 10.11 H new ATOM 0 HB3 TRP A 71 11.831 9.535 -10.113 1.00 10.11 H new ATOM 0 HD1 TRP A 71 11.512 7.372 -7.621 1.00 33.03 H new ATOM 0 HE1 TRP A 71 13.602 6.803 -6.212 1.00 11.00 H new ATOM 0 HE3 TRP A 71 14.334 11.494 -8.746 1.00 64.24 H new ATOM 0 HZ2 TRP A 71 16.093 7.982 -5.675 1.00 4.02 H new ATOM 0 HZ3 TRP A 71 16.567 11.699 -7.732 1.00 32.22 H new ATOM 0 HH2 TRP A 71 17.435 9.964 -6.220 1.00 41.41 H new ATOM 827 N ILE A 72 9.416 11.974 -9.625 1.00 20.42 N ATOM 828 CA ILE A 72 8.360 12.501 -10.481 1.00 31.23 C ATOM 829 C ILE A 72 8.489 14.015 -10.618 1.00 53.50 C ATOM 830 O ILE A 72 8.215 14.578 -11.676 1.00 33.22 O ATOM 831 CB ILE A 72 6.953 12.145 -9.953 1.00 12.33 C ATOM 832 CG1 ILE A 72 6.844 10.641 -9.685 1.00 64.43 C ATOM 833 CG2 ILE A 72 5.889 12.580 -10.951 1.00 14.02 C ATOM 834 CD1 ILE A 72 7.139 9.780 -10.895 1.00 11.53 C ATOM 0 H ILE A 72 9.094 11.613 -8.727 1.00 20.42 H new ATOM 0 HA ILE A 72 8.479 12.034 -11.459 1.00 31.23 H new ATOM 0 HB ILE A 72 6.792 12.676 -9.015 1.00 12.33 H new ATOM 0 HG12 ILE A 72 7.533 10.374 -8.884 1.00 64.43 H new ATOM 0 HG13 ILE A 72 5.839 10.417 -9.328 1.00 64.43 H new ATOM 0 HG21 ILE A 72 4.902 12.323 -10.566 1.00 14.02 H new ATOM 0 HG22 ILE A 72 5.950 13.658 -11.102 1.00 14.02 H new ATOM 0 HG23 ILE A 72 6.052 12.071 -11.901 1.00 14.02 H new ATOM 0 HD11 ILE A 72 7.041 8.728 -10.626 1.00 11.53 H new ATOM 0 HD12 ILE A 72 6.434 10.018 -11.691 1.00 11.53 H new ATOM 0 HD13 ILE A 72 8.155 9.973 -11.240 1.00 11.53 H new ATOM 846 N LYS A 73 8.937 14.666 -9.551 1.00 44.22 N ATOM 847 CA LYS A 73 9.202 16.102 -9.581 1.00 15.34 C ATOM 848 C LYS A 73 10.340 16.434 -10.533 1.00 32.34 C ATOM 849 O LYS A 73 10.522 17.587 -10.917 1.00 32.42 O ATOM 850 CB LYS A 73 9.536 16.617 -8.182 1.00 31.55 C ATOM 851 CG LYS A 73 8.312 16.973 -7.362 1.00 41.30 C ATOM 852 CD LYS A 73 7.561 18.138 -7.987 1.00 1.00 C ATOM 853 CE LYS A 73 6.269 18.448 -7.252 1.00 14.22 C ATOM 854 NZ LYS A 73 5.555 19.595 -7.872 1.00 2.23 N ATOM 0 H LYS A 73 9.125 14.222 -8.652 1.00 44.22 H new ATOM 0 HA LYS A 73 8.297 16.594 -9.938 1.00 15.34 H new ATOM 0 HB2 LYS A 73 10.111 15.858 -7.652 1.00 31.55 H new ATOM 0 HB3 LYS A 73 10.174 17.497 -8.270 1.00 31.55 H new ATOM 0 HG2 LYS A 73 7.653 16.107 -7.289 1.00 41.30 H new ATOM 0 HG3 LYS A 73 8.612 17.231 -6.346 1.00 41.30 H new ATOM 0 HD2 LYS A 73 8.199 19.022 -7.986 1.00 1.00 H new ATOM 0 HD3 LYS A 73 7.338 17.907 -9.029 1.00 1.00 H new ATOM 0 HE2 LYS A 73 5.624 17.569 -7.259 1.00 14.22 H new ATOM 0 HE3 LYS A 73 6.487 18.674 -6.208 1.00 14.22 H new ATOM 0 HZ1 LYS A 73 4.677 19.782 -7.347 1.00 2.23 H new ATOM 0 HZ2 LYS A 73 6.162 20.439 -7.842 1.00 2.23 H new ATOM 0 HZ3 LYS A 73 5.326 19.368 -8.861 1.00 2.23 H new ATOM 868 N THR A 74 11.113 15.427 -10.896 1.00 1.02 N ATOM 869 CA THR A 74 12.197 15.615 -11.834 1.00 60.33 C ATOM 870 C THR A 74 11.704 15.392 -13.268 1.00 55.31 C ATOM 871 O THR A 74 12.307 15.866 -14.232 1.00 71.04 O ATOM 872 CB THR A 74 13.364 14.667 -11.507 1.00 52.20 C ATOM 873 OG1 THR A 74 13.647 14.718 -10.100 1.00 32.44 O ATOM 874 CG2 THR A 74 14.608 15.067 -12.273 1.00 0.30 C ATOM 0 H THR A 74 11.008 14.472 -10.554 1.00 1.02 H new ATOM 0 HA THR A 74 12.557 16.640 -11.749 1.00 60.33 H new ATOM 0 HB THR A 74 13.077 13.656 -11.796 1.00 52.20 H new ATOM 0 HG1 THR A 74 12.964 14.213 -9.610 1.00 32.44 H new ATOM 0 HG21 THR A 74 15.422 14.384 -12.028 1.00 0.30 H new ATOM 0 HG22 THR A 74 14.407 15.022 -13.343 1.00 0.30 H new ATOM 0 HG23 THR A 74 14.892 16.083 -12.000 1.00 0.30 H new ATOM 882 N TYR A 75 10.586 14.686 -13.402 1.00 1.31 N ATOM 883 CA TYR A 75 9.979 14.461 -14.706 1.00 44.20 C ATOM 884 C TYR A 75 9.007 15.591 -15.035 1.00 73.00 C ATOM 885 O TYR A 75 8.988 16.102 -16.154 1.00 64.22 O ATOM 886 CB TYR A 75 9.247 13.114 -14.745 1.00 13.01 C ATOM 887 CG TYR A 75 8.735 12.751 -16.124 1.00 4.22 C ATOM 888 CD1 TYR A 75 9.618 12.481 -17.163 1.00 25.12 C ATOM 889 CD2 TYR A 75 7.371 12.683 -16.387 1.00 62.52 C ATOM 890 CE1 TYR A 75 9.158 12.155 -18.425 1.00 34.33 C ATOM 891 CE2 TYR A 75 6.904 12.356 -17.646 1.00 0.32 C ATOM 892 CZ TYR A 75 7.802 12.094 -18.662 1.00 52.41 C ATOM 893 OH TYR A 75 7.342 11.773 -19.920 1.00 21.54 O ATOM 0 H TYR A 75 10.083 14.261 -12.623 1.00 1.31 H new ATOM 0 HA TYR A 75 10.773 14.442 -15.452 1.00 44.20 H new ATOM 0 HB2 TYR A 75 9.922 12.331 -14.398 1.00 13.01 H new ATOM 0 HB3 TYR A 75 8.408 13.144 -14.050 1.00 13.01 H new ATOM 0 HD1 TYR A 75 10.682 12.527 -16.981 1.00 25.12 H new ATOM 0 HD2 TYR A 75 6.666 12.889 -15.595 1.00 62.52 H new ATOM 0 HE1 TYR A 75 9.858 11.949 -19.221 1.00 34.33 H new ATOM 0 HE2 TYR A 75 5.842 12.306 -17.834 1.00 0.32 H new ATOM 0 HH TYR A 75 8.035 11.278 -20.405 1.00 21.54 H new ATOM 903 N GLN A 76 8.208 15.978 -14.049 1.00 75.41 N ATOM 904 CA GLN A 76 7.217 17.028 -14.232 1.00 72.13 C ATOM 905 C GLN A 76 7.768 18.355 -13.716 1.00 13.11 C ATOM 906 O GLN A 76 8.442 19.064 -14.491 1.00 41.04 O ATOM 907 CB GLN A 76 5.930 16.664 -13.483 1.00 10.51 C ATOM 908 CG GLN A 76 4.649 17.173 -14.137 1.00 44.21 C ATOM 909 CD GLN A 76 4.631 18.674 -14.367 1.00 21.12 C ATOM 910 OE1 GLN A 76 5.021 19.154 -15.432 1.00 73.05 O ATOM 911 NE2 GLN A 76 4.192 19.426 -13.371 1.00 42.15 N ATOM 912 OXT GLN A 76 7.538 18.677 -12.533 1.00 0.00 O ATOM 0 H GLN A 76 8.228 15.578 -13.111 1.00 75.41 H new ATOM 0 HA GLN A 76 6.991 17.128 -15.294 1.00 72.13 H new ATOM 0 HB2 GLN A 76 5.871 15.579 -13.395 1.00 10.51 H new ATOM 0 HB3 GLN A 76 5.989 17.063 -12.471 1.00 10.51 H new ATOM 0 HG2 GLN A 76 4.515 16.667 -15.093 1.00 44.21 H new ATOM 0 HG3 GLN A 76 3.800 16.901 -13.510 1.00 44.21 H new ATOM 0 HE21 GLN A 76 3.877 18.991 -12.504 1.00 42.15 H new ATOM 0 HE22 GLN A 76 4.168 20.441 -13.470 1.00 42.15 H new TER 921 GLN A 76