USER MOD reduce.3.24.130724 H: found=0, std=0, add=696, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 697 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 94 ASN : amide:sc= -1.45 K(o=-2.5,f=-11!) USER MOD Set 1.2: A 97 THR OG1 : rot -176:sc= -1.06 USER MOD Set 2.1: A 24 SER OG : rot -120:sc= 1.41 USER MOD Set 2.2: A 28 TYR OH : rot 0:sc= 1.02 USER MOD Set 2.3: A 81 ASN : amide:sc= -2.79! C(o=3.4!,f=-3.1!) USER MOD Set 2.4: A 83 TYR OH : rot -140:sc= 2.26 USER MOD Set 2.5: A 89 TYR OH : rot 179:sc= -0.29 USER MOD Set 2.6: A 92 THR OG1 : rot -87:sc= 1.81 USER MOD Set 3.1: A 20 GLN : amide:sc= -1.12 X(o=-1.1,f=-1.1) USER MOD Set 3.2: A 88 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 29 ASN : amide:sc= -17.1! C(o=-21!,f=-22!) USER MOD Set 4.2: A 72 ASN : amide:sc= -3.93 K(o=-21,f=-22!) USER MOD Set 5.1: A 9 ASN : amide:sc= 0.304 K(o=1,f=-7.2!) USER MOD Set 5.2: A 66 TYR OH : rot -129:sc= 0.71 USER MOD Single : A 10 MET CE :methyl -111:sc= -0.77 (180deg=-5.44!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 150:sc= 0.00278 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.242 K(o=-0.24,f=-0.92) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 99:sc= 1.25 USER MOD Single : A 37 ASN : amide:sc= -5.15! K(o=-5.2!,f=-0.46) USER MOD Single : A 38 ASN : amide:sc= 0.927 K(o=0.93,f=-2.7) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0651 USER MOD Single : A 50 GLN : amide:sc= -2.36! K(o=-2.4!,f=-0.018) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -75:sc= -0.279 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -1.7 K(o=-1.7,f=-0.67) USER MOD Single : A 77 ASN : amide:sc= -0.675 K(o=-0.68,f=-2.7!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 TYR OH : rot 43:sc= -0.681! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -76:sc= -3.34! USER MOD Single : A 96 LYS NZ :NH3+ -119:sc= 0.0392 (180deg=0) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 8 -9.433 6.388 -0.710 1.00 0.30 N ATOM 107 CA VAL A 8 -8.067 6.277 -0.196 1.00 0.24 C ATOM 108 C VAL A 8 -8.039 6.167 1.333 1.00 0.19 C ATOM 109 O VAL A 8 -8.258 7.145 2.050 1.00 0.28 O ATOM 110 CB VAL A 8 -7.181 7.462 -0.631 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.774 7.328 -0.066 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.141 7.577 -2.148 1.00 0.45 C ATOM 0 HA VAL A 8 -7.663 5.361 -0.628 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.621 8.375 -0.229 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -5.170 8.176 -0.388 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.820 7.307 1.023 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.323 6.404 -0.428 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -6.510 8.419 -2.433 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -6.733 6.659 -2.572 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -8.150 7.735 -2.528 1.00 0.45 H new ATOM 122 N ASN A 9 -7.776 4.965 1.818 1.00 0.15 N ATOM 123 CA ASN A 9 -7.666 4.704 3.242 1.00 0.22 C ATOM 124 C ASN A 9 -6.929 3.387 3.473 1.00 0.16 C ATOM 125 O ASN A 9 -6.381 2.821 2.535 1.00 0.15 O ATOM 126 CB ASN A 9 -9.053 4.682 3.891 1.00 0.41 C ATOM 127 CG ASN A 9 -10.032 3.743 3.220 1.00 0.42 C ATOM 128 OD1 ASN A 9 -10.186 2.596 3.621 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.705 4.224 2.194 1.00 0.96 N ATOM 0 H ASN A 9 -7.633 4.142 1.233 1.00 0.15 H new ATOM 0 HA ASN A 9 -7.093 5.505 3.708 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.949 4.395 4.937 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -9.465 5.691 3.877 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -11.380 3.636 1.706 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -10.550 5.185 1.888 1.00 0.96 H new ATOM 136 N MET A 10 -6.894 2.909 4.712 1.00 0.15 N ATOM 137 CA MET A 10 -6.192 1.661 5.023 1.00 0.12 C ATOM 138 C MET A 10 -7.177 0.499 5.119 1.00 0.08 C ATOM 139 O MET A 10 -6.800 -0.667 5.181 1.00 0.09 O ATOM 140 CB MET A 10 -5.392 1.814 6.303 1.00 0.18 C ATOM 141 CG MET A 10 -4.450 3.002 6.262 1.00 0.39 C ATOM 142 SD MET A 10 -3.127 2.808 5.075 1.00 0.89 S ATOM 143 CE MET A 10 -2.412 4.436 5.127 1.00 0.24 C ATOM 0 H MET A 10 -7.338 3.359 5.513 1.00 0.15 H new ATOM 0 HA MET A 10 -5.496 1.438 4.214 1.00 0.12 H new ATOM 0 HB2 MET A 10 -6.076 1.926 7.144 1.00 0.18 H new ATOM 0 HB3 MET A 10 -4.817 0.905 6.479 1.00 0.18 H new ATOM 0 HG2 MET A 10 -5.018 3.900 6.020 1.00 0.39 H new ATOM 0 HG3 MET A 10 -4.022 3.153 7.253 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.605 4.948 4.185 1.00 0.24 H new ATOM 0 HE2 MET A 10 -2.856 5.002 5.946 1.00 0.24 H new ATOM 0 HE3 MET A 10 -1.336 4.356 5.283 1.00 0.24 H new ATOM 153 N GLY A 11 -8.433 0.895 5.116 1.00 0.10 N ATOM 154 CA GLY A 11 -9.623 0.039 5.080 1.00 0.10 C ATOM 155 C GLY A 11 -9.820 -0.904 6.255 1.00 0.08 C ATOM 156 O GLY A 11 -10.954 -1.098 6.696 1.00 0.10 O ATOM 0 H GLY A 11 -8.676 1.885 5.140 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.501 0.680 5.007 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.586 -0.557 4.168 1.00 0.10 H new ATOM 160 N LEU A 12 -8.756 -1.467 6.782 1.00 0.07 N ATOM 161 CA LEU A 12 -8.811 -2.183 8.029 1.00 0.07 C ATOM 162 C LEU A 12 -7.809 -1.598 8.996 1.00 0.08 C ATOM 163 O LEU A 12 -6.988 -0.753 8.633 1.00 0.09 O ATOM 164 CB LEU A 12 -8.574 -3.673 7.824 1.00 0.08 C ATOM 165 CG LEU A 12 -9.520 -4.376 6.846 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.162 -5.840 6.745 1.00 0.09 C ATOM 167 CD2 LEU A 12 -10.977 -4.239 7.249 1.00 0.11 C ATOM 0 H LEU A 12 -7.830 -1.439 6.355 1.00 0.07 H new ATOM 0 HA LEU A 12 -9.811 -2.074 8.450 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.552 -3.813 7.473 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.650 -4.169 8.792 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.398 -3.890 5.878 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.839 -6.333 6.048 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.137 -5.940 6.388 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.251 -6.305 7.727 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.605 -4.755 6.523 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.125 -4.680 8.235 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.249 -3.184 7.279 1.00 0.11 H new ATOM 179 N SER A 13 -7.881 -2.052 10.216 1.00 0.10 N ATOM 180 CA SER A 13 -6.954 -1.659 11.231 1.00 0.12 C ATOM 181 C SER A 13 -5.829 -2.683 11.354 1.00 0.13 C ATOM 182 O SER A 13 -6.066 -3.843 11.691 1.00 0.16 O ATOM 183 CB SER A 13 -7.721 -1.530 12.529 1.00 0.15 C ATOM 184 OG SER A 13 -8.426 -0.302 12.586 1.00 1.20 O ATOM 0 H SER A 13 -8.592 -2.711 10.533 1.00 0.10 H new ATOM 0 HA SER A 13 -6.491 -0.705 10.978 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.421 -2.360 12.625 1.00 0.15 H new ATOM 0 HB3 SER A 13 -7.031 -1.596 13.370 1.00 0.15 H new ATOM 0 HG SER A 13 -8.914 -0.244 13.434 1.00 1.20 H new ATOM 190 N SER A 14 -4.606 -2.251 11.075 1.00 0.13 N ATOM 191 CA SER A 14 -3.439 -3.114 11.199 1.00 0.14 C ATOM 192 C SER A 14 -2.988 -3.196 12.657 1.00 0.17 C ATOM 193 O SER A 14 -1.885 -3.648 12.962 1.00 0.19 O ATOM 194 CB SER A 14 -2.300 -2.593 10.318 1.00 0.16 C ATOM 195 OG SER A 14 -2.028 -1.225 10.580 1.00 0.20 O ATOM 0 H SER A 14 -4.396 -1.304 10.760 1.00 0.13 H new ATOM 0 HA SER A 14 -3.710 -4.115 10.865 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.402 -3.185 10.494 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.563 -2.719 9.268 1.00 0.16 H new ATOM 0 HG SER A 14 -1.080 -1.042 10.413 1.00 0.20 H new ATOM 201 N ALA A 15 -3.856 -2.766 13.553 1.00 0.21 N ATOM 202 CA ALA A 15 -3.566 -2.791 14.970 1.00 0.26 C ATOM 203 C ALA A 15 -3.921 -4.145 15.567 1.00 0.28 C ATOM 204 O ALA A 15 -5.096 -4.444 15.798 1.00 0.35 O ATOM 205 CB ALA A 15 -4.322 -1.676 15.671 1.00 0.32 C ATOM 0 H ALA A 15 -4.776 -2.392 13.319 1.00 0.21 H new ATOM 0 HA ALA A 15 -2.497 -2.632 15.114 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.099 -1.700 16.738 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.017 -0.714 15.258 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -5.393 -1.812 15.521 1.00 0.32 H new ATOM 211 N GLY A 16 -2.907 -4.968 15.795 1.00 0.27 N ATOM 212 CA GLY A 16 -3.128 -6.276 16.377 1.00 0.31 C ATOM 213 C GLY A 16 -3.138 -7.365 15.328 1.00 0.26 C ATOM 214 O GLY A 16 -3.240 -8.549 15.647 1.00 0.31 O ATOM 0 H GLY A 16 -1.932 -4.752 15.586 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.348 -6.484 17.109 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -4.077 -6.279 16.913 1.00 0.31 H new ATOM 218 N VAL A 17 -3.038 -6.956 14.073 1.00 0.19 N ATOM 219 CA VAL A 17 -3.011 -7.877 12.958 1.00 0.15 C ATOM 220 C VAL A 17 -1.645 -8.493 12.794 1.00 0.15 C ATOM 221 O VAL A 17 -0.619 -7.888 13.122 1.00 0.18 O ATOM 222 CB VAL A 17 -3.407 -7.164 11.652 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.359 -6.150 11.254 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.617 -8.158 10.537 1.00 0.11 C ATOM 0 H VAL A 17 -2.973 -5.974 13.803 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.731 -8.667 13.171 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.347 -6.641 11.831 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.661 -5.659 10.329 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.255 -5.405 12.043 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.404 -6.654 11.103 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.896 -7.629 9.626 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.695 -8.714 10.366 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.412 -8.851 10.812 1.00 0.11 H new ATOM 234 N ALA A 18 -1.641 -9.709 12.294 1.00 0.14 N ATOM 235 CA ALA A 18 -0.408 -10.379 12.001 1.00 0.14 C ATOM 236 C ALA A 18 0.033 -10.033 10.596 1.00 0.13 C ATOM 237 O ALA A 18 -0.027 -10.845 9.676 1.00 0.13 O ATOM 238 CB ALA A 18 -0.582 -11.871 12.173 1.00 0.16 C ATOM 0 H ALA A 18 -2.481 -10.248 12.084 1.00 0.14 H new ATOM 0 HA ALA A 18 0.367 -10.049 12.693 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.358 -12.375 11.949 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.874 -12.087 13.201 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.356 -12.228 11.493 1.00 0.16 H new ATOM 244 N VAL A 19 0.519 -8.823 10.462 1.00 0.12 N ATOM 245 CA VAL A 19 0.903 -8.286 9.172 1.00 0.11 C ATOM 246 C VAL A 19 2.346 -8.605 8.824 1.00 0.11 C ATOM 247 O VAL A 19 3.242 -8.516 9.666 1.00 0.12 O ATOM 248 CB VAL A 19 0.646 -6.765 9.110 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.958 -6.120 10.436 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.456 -6.111 8.008 1.00 0.11 C ATOM 0 H VAL A 19 0.661 -8.180 11.241 1.00 0.12 H new ATOM 0 HA VAL A 19 0.278 -8.773 8.424 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.410 -6.618 8.885 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.771 -5.048 10.372 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.324 -6.554 11.210 1.00 0.12 H new ATOM 0 HG13 VAL A 19 2.005 -6.291 10.686 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.251 -5.041 7.992 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.518 -6.275 8.191 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.182 -6.547 7.047 1.00 0.11 H new ATOM 260 N GLN A 20 2.552 -8.996 7.574 1.00 0.09 N ATOM 261 CA GLN A 20 3.874 -9.296 7.086 1.00 0.10 C ATOM 262 C GLN A 20 4.581 -8.014 6.694 1.00 0.10 C ATOM 263 O GLN A 20 4.377 -7.486 5.609 1.00 0.11 O ATOM 264 CB GLN A 20 3.777 -10.227 5.885 1.00 0.11 C ATOM 265 CG GLN A 20 2.933 -11.460 6.139 1.00 0.13 C ATOM 266 CD GLN A 20 2.954 -12.433 4.987 1.00 0.24 C ATOM 267 OE1 GLN A 20 3.917 -12.503 4.229 1.00 0.66 O ATOM 268 NE2 GLN A 20 1.889 -13.196 4.857 1.00 0.48 N ATOM 0 H GLN A 20 1.811 -9.111 6.883 1.00 0.09 H new ATOM 0 HA GLN A 20 4.446 -9.788 7.873 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.357 -9.677 5.043 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.781 -10.538 5.595 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.292 -11.961 7.038 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.904 -11.156 6.333 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.112 -13.103 5.511 1.00 0.48 H new ATOM 0 HE22 GLN A 20 1.841 -13.880 4.102 1.00 0.48 H new ATOM 277 N ARG A 21 5.459 -7.555 7.558 1.00 0.10 N ATOM 278 CA ARG A 21 6.166 -6.308 7.338 1.00 0.12 C ATOM 279 C ARG A 21 7.507 -6.561 6.672 1.00 0.14 C ATOM 280 O ARG A 21 7.988 -5.750 5.880 1.00 0.16 O ATOM 281 CB ARG A 21 6.372 -5.595 8.668 1.00 0.13 C ATOM 282 CG ARG A 21 5.150 -5.653 9.568 1.00 0.16 C ATOM 283 CD ARG A 21 4.891 -4.322 10.236 1.00 0.33 C ATOM 284 NE ARG A 21 3.783 -4.384 11.192 1.00 0.40 N ATOM 285 CZ ARG A 21 3.092 -3.320 11.608 1.00 0.58 C ATOM 286 NH1 ARG A 21 3.440 -2.101 11.213 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 2.073 -3.476 12.446 1.00 0.62 N ATOM 0 H ARG A 21 5.703 -8.030 8.427 1.00 0.10 H new ATOM 0 HA ARG A 21 5.568 -5.679 6.678 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.220 -6.043 9.186 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.628 -4.552 8.479 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.278 -5.943 8.981 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.293 -6.421 10.328 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.794 -3.995 10.751 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.670 -3.574 9.475 1.00 0.33 H new ATOM 0 HE ARG A 21 3.523 -5.298 11.563 1.00 0.40 H new ATOM 0 HH11 ARG A 21 4.238 -1.975 10.590 1.00 0.84 H new ATOM 0 HH12 ARG A 21 2.910 -1.290 11.533 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.819 -4.409 12.772 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.545 -2.663 12.764 1.00 0.62 H new ATOM 301 N SER A 22 8.098 -7.703 6.988 1.00 0.18 N ATOM 302 CA SER A 22 9.385 -8.078 6.432 1.00 0.21 C ATOM 303 C SER A 22 9.233 -8.510 4.979 1.00 0.19 C ATOM 304 O SER A 22 10.205 -8.585 4.228 1.00 0.28 O ATOM 305 CB SER A 22 9.990 -9.211 7.247 1.00 0.28 C ATOM 306 OG SER A 22 10.077 -8.861 8.620 1.00 0.89 O ATOM 0 H SER A 22 7.702 -8.389 7.631 1.00 0.18 H new ATOM 0 HA SER A 22 10.047 -7.213 6.471 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.382 -10.109 7.135 1.00 0.28 H new ATOM 0 HB3 SER A 22 10.983 -9.448 6.865 1.00 0.28 H new ATOM 0 HG SER A 22 10.467 -9.606 9.123 1.00 0.89 H new ATOM 312 N ALA A 23 7.996 -8.779 4.595 1.00 0.14 N ATOM 313 CA ALA A 23 7.680 -9.248 3.258 1.00 0.14 C ATOM 314 C ALA A 23 7.551 -8.085 2.281 1.00 0.13 C ATOM 315 O ALA A 23 7.332 -8.282 1.087 1.00 0.17 O ATOM 316 CB ALA A 23 6.396 -10.060 3.303 1.00 0.17 C ATOM 0 H ALA A 23 7.183 -8.678 5.203 1.00 0.14 H new ATOM 0 HA ALA A 23 8.495 -9.880 2.904 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.154 -10.415 2.301 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.528 -10.914 3.968 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.583 -9.435 3.673 1.00 0.17 H new ATOM 322 N SER A 24 7.707 -6.874 2.798 1.00 0.14 N ATOM 323 CA SER A 24 7.560 -5.669 1.998 1.00 0.15 C ATOM 324 C SER A 24 8.691 -5.527 0.989 1.00 0.15 C ATOM 325 O SER A 24 9.797 -6.034 1.189 1.00 0.26 O ATOM 326 CB SER A 24 7.513 -4.447 2.911 1.00 0.17 C ATOM 327 OG SER A 24 7.423 -3.245 2.162 1.00 0.21 O ATOM 0 H SER A 24 7.937 -6.701 3.777 1.00 0.14 H new ATOM 0 HA SER A 24 6.626 -5.744 1.440 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.657 -4.525 3.582 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.406 -4.423 3.535 1.00 0.17 H new ATOM 0 HG SER A 24 8.196 -2.677 2.362 1.00 0.21 H new ATOM 333 N ARG A 25 8.389 -4.850 -0.111 1.00 0.12 N ATOM 334 CA ARG A 25 9.352 -4.606 -1.160 1.00 0.12 C ATOM 335 C ARG A 25 10.110 -3.306 -0.958 1.00 0.13 C ATOM 336 O ARG A 25 11.129 -3.074 -1.608 1.00 0.18 O ATOM 337 CB ARG A 25 8.647 -4.578 -2.505 1.00 0.17 C ATOM 338 CG ARG A 25 8.377 -5.957 -3.070 1.00 0.27 C ATOM 339 CD ARG A 25 9.654 -6.764 -3.160 1.00 0.41 C ATOM 340 NE ARG A 25 9.975 -7.420 -1.891 1.00 1.10 N ATOM 341 CZ ARG A 25 11.184 -7.870 -1.559 1.00 1.31 C ATOM 342 NH1 ARG A 25 12.201 -7.755 -2.405 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 11.374 -8.444 -0.379 1.00 2.10 N ATOM 0 H ARG A 25 7.466 -4.457 -0.295 1.00 0.12 H new ATOM 0 HA ARG A 25 10.079 -5.418 -1.130 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.702 -4.044 -2.401 1.00 0.17 H new ATOM 0 HB3 ARG A 25 9.254 -4.015 -3.214 1.00 0.17 H new ATOM 0 HG2 ARG A 25 7.657 -6.478 -2.439 1.00 0.27 H new ATOM 0 HG3 ARG A 25 7.928 -5.867 -4.059 1.00 0.27 H new ATOM 0 HD2 ARG A 25 9.554 -7.516 -3.943 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.477 -6.111 -3.449 1.00 0.41 H new ATOM 0 HE ARG A 25 9.221 -7.541 -1.215 1.00 1.10 H new ATOM 0 HH11 ARG A 25 12.059 -7.320 -3.316 1.00 1.30 H new ATOM 0 HH12 ARG A 25 13.124 -8.102 -2.143 1.00 1.30 H new ATOM 0 HH21 ARG A 25 10.595 -8.540 0.273 1.00 2.10 H new ATOM 0 HH22 ARG A 25 12.299 -8.789 -0.123 1.00 2.10 H new ATOM 357 N VAL A 26 9.610 -2.461 -0.075 1.00 0.12 N ATOM 358 CA VAL A 26 10.204 -1.153 0.151 1.00 0.12 C ATOM 359 C VAL A 26 10.410 -0.939 1.651 1.00 0.13 C ATOM 360 O VAL A 26 9.740 -1.573 2.464 1.00 0.13 O ATOM 361 CB VAL A 26 9.315 -0.037 -0.452 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.963 1.326 -0.301 1.00 0.11 C ATOM 363 CG2 VAL A 26 9.024 -0.320 -1.921 1.00 0.12 C ATOM 0 H VAL A 26 8.791 -2.657 0.500 1.00 0.12 H new ATOM 0 HA VAL A 26 11.172 -1.108 -0.347 1.00 0.12 H new ATOM 0 HB VAL A 26 8.375 -0.028 0.099 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.314 2.087 -0.734 1.00 0.11 H new ATOM 0 HG12 VAL A 26 10.118 1.540 0.756 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.923 1.332 -0.817 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.398 0.475 -2.328 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.961 -0.364 -2.476 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.504 -1.274 -2.012 1.00 0.12 H new ATOM 373 N ALA A 27 11.352 -0.075 2.019 1.00 0.13 N ATOM 374 CA ALA A 27 11.720 0.087 3.420 1.00 0.13 C ATOM 375 C ALA A 27 10.649 0.796 4.230 1.00 0.12 C ATOM 376 O ALA A 27 10.151 1.845 3.860 1.00 0.11 O ATOM 377 CB ALA A 27 13.035 0.819 3.571 1.00 0.14 C ATOM 0 H ALA A 27 11.870 0.519 1.372 1.00 0.13 H new ATOM 0 HA ALA A 27 11.826 -0.923 3.815 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.276 0.920 4.629 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.824 0.256 3.072 1.00 0.14 H new ATOM 0 HB3 ALA A 27 12.954 1.808 3.121 1.00 0.14 H new ATOM 383 N TYR A 28 10.363 0.203 5.358 1.00 0.13 N ATOM 384 CA TYR A 28 9.403 0.656 6.340 1.00 0.13 C ATOM 385 C TYR A 28 9.848 1.902 7.085 1.00 0.13 C ATOM 386 O TYR A 28 9.739 1.947 8.309 1.00 0.16 O ATOM 387 CB TYR A 28 9.078 -0.462 7.309 1.00 0.15 C ATOM 388 CG TYR A 28 7.657 -0.951 7.182 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.612 -0.274 7.790 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.366 -2.101 6.460 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.315 -0.727 7.679 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.070 -2.562 6.346 1.00 0.14 C ATOM 393 CZ TYR A 28 5.037 -1.829 6.943 1.00 0.14 C ATOM 394 OH TYR A 28 3.757 -2.323 6.842 1.00 0.16 O ATOM 0 H TYR A 28 10.821 -0.665 5.637 1.00 0.13 H new ATOM 0 HA TYR A 28 8.503 0.936 5.793 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.761 -1.295 7.138 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.248 -0.114 8.328 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.817 0.621 8.359 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.167 -2.644 5.980 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.517 -0.201 8.181 1.00 0.14 H new ATOM 0 HE2 TYR A 28 5.856 -3.472 5.806 1.00 0.14 H new ATOM 0 HH TYR A 28 3.148 -1.762 7.366 1.00 0.16 H new ATOM 404 N ASN A 29 10.372 2.896 6.377 1.00 0.13 N ATOM 405 CA ASN A 29 11.224 3.910 6.995 1.00 0.15 C ATOM 406 C ASN A 29 10.412 4.784 7.947 1.00 0.15 C ATOM 407 O ASN A 29 9.774 5.754 7.571 1.00 0.14 O ATOM 408 CB ASN A 29 11.894 4.805 5.914 1.00 0.15 C ATOM 409 CG ASN A 29 10.951 5.429 4.886 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.396 5.928 3.856 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.658 5.418 5.143 1.00 0.12 N ATOM 0 H ASN A 29 10.223 3.023 5.376 1.00 0.13 H new ATOM 0 HA ASN A 29 12.002 3.393 7.557 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.433 5.607 6.418 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.635 4.207 5.383 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.003 5.830 4.479 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.313 4.997 6.006 1.00 0.12 H new ATOM 418 N GLN A 30 10.461 4.425 9.221 1.00 0.18 N ATOM 419 CA GLN A 30 9.616 5.054 10.218 1.00 0.19 C ATOM 420 C GLN A 30 9.936 6.542 10.351 1.00 0.21 C ATOM 421 O GLN A 30 9.217 7.284 11.007 1.00 0.24 O ATOM 422 CB GLN A 30 9.751 4.349 11.565 1.00 0.23 C ATOM 423 CG GLN A 30 8.614 4.665 12.511 1.00 0.26 C ATOM 424 CD GLN A 30 7.278 4.174 12.016 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.174 3.151 11.341 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.250 4.929 12.335 1.00 0.29 N ATOM 0 H GLN A 30 11.079 3.700 9.587 1.00 0.18 H new ATOM 0 HA GLN A 30 8.582 4.962 9.887 1.00 0.19 H new ATOM 0 HB2 GLN A 30 9.794 3.272 11.403 1.00 0.23 H new ATOM 0 HB3 GLN A 30 10.694 4.639 12.028 1.00 0.23 H new ATOM 0 HG2 GLN A 30 8.822 4.216 13.482 1.00 0.26 H new ATOM 0 HG3 GLN A 30 8.565 5.743 12.662 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.389 5.768 12.898 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.314 4.675 12.020 1.00 0.29 H new ATOM 435 N SER A 31 11.008 6.969 9.708 1.00 0.20 N ATOM 436 CA SER A 31 11.354 8.377 9.649 1.00 0.21 C ATOM 437 C SER A 31 10.506 9.076 8.584 1.00 0.21 C ATOM 438 O SER A 31 9.976 10.158 8.826 1.00 0.30 O ATOM 439 CB SER A 31 12.847 8.542 9.352 1.00 0.23 C ATOM 440 OG SER A 31 13.243 9.898 9.437 1.00 1.11 O ATOM 0 H SER A 31 11.658 6.356 9.216 1.00 0.20 H new ATOM 0 HA SER A 31 11.147 8.838 10.615 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.428 7.947 10.057 1.00 0.23 H new ATOM 0 HB3 SER A 31 13.066 8.159 8.355 1.00 0.23 H new ATOM 0 HG SER A 31 14.201 9.972 9.244 1.00 1.11 H new ATOM 446 N ALA A 32 10.340 8.437 7.421 1.00 0.15 N ATOM 447 CA ALA A 32 9.496 8.997 6.367 1.00 0.14 C ATOM 448 C ALA A 32 8.049 8.721 6.705 1.00 0.14 C ATOM 449 O ALA A 32 7.153 9.480 6.349 1.00 0.15 O ATOM 450 CB ALA A 32 9.835 8.422 4.994 1.00 0.12 C ATOM 0 H ALA A 32 10.774 7.543 7.190 1.00 0.15 H new ATOM 0 HA ALA A 32 9.676 10.071 6.315 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.183 8.867 4.242 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.874 8.646 4.752 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.691 7.342 5.006 1.00 0.12 H new ATOM 456 N ILE A 33 7.844 7.630 7.424 1.00 0.14 N ATOM 457 CA ILE A 33 6.525 7.244 7.878 1.00 0.16 C ATOM 458 C ILE A 33 6.016 8.250 8.890 1.00 0.19 C ATOM 459 O ILE A 33 4.855 8.641 8.877 1.00 0.22 O ATOM 460 CB ILE A 33 6.541 5.864 8.532 1.00 0.16 C ATOM 461 CG1 ILE A 33 6.887 4.782 7.511 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.210 5.588 9.190 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.028 3.401 8.115 1.00 0.15 C ATOM 0 H ILE A 33 8.587 6.991 7.707 1.00 0.14 H new ATOM 0 HA ILE A 33 5.872 7.214 7.006 1.00 0.16 H new ATOM 0 HB ILE A 33 7.314 5.850 9.300 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.113 4.757 6.744 1.00 0.14 H new ATOM 0 HG13 ILE A 33 7.819 5.049 7.013 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.231 4.602 9.654 1.00 0.20 H new ATOM 0 HG22 ILE A 33 5.017 6.343 9.952 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.420 5.620 8.440 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.274 2.685 7.331 1.00 0.15 H new ATOM 0 HD12 ILE A 33 7.822 3.410 8.861 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.089 3.113 8.588 1.00 0.15 H new ATOM 475 N ASP A 34 6.913 8.673 9.762 1.00 0.20 N ATOM 476 CA ASP A 34 6.584 9.638 10.788 1.00 0.24 C ATOM 477 C ASP A 34 6.518 11.012 10.159 1.00 0.25 C ATOM 478 O ASP A 34 5.949 11.954 10.703 1.00 0.29 O ATOM 479 CB ASP A 34 7.631 9.601 11.895 1.00 0.26 C ATOM 480 CG ASP A 34 7.296 10.520 13.051 1.00 0.78 C ATOM 481 OD1 ASP A 34 6.328 10.239 13.787 1.00 1.54 O ATOM 482 OD2 ASP A 34 7.996 11.538 13.221 1.00 1.41 O1- ATOM 0 H ASP A 34 7.883 8.358 9.777 1.00 0.20 H new ATOM 0 HA ASP A 34 5.618 9.397 11.231 1.00 0.24 H new ATOM 0 HB2 ASP A 34 7.726 8.580 12.264 1.00 0.26 H new ATOM 0 HB3 ASP A 34 8.600 9.882 11.482 1.00 0.26 H new ATOM 487 N ASP A 35 7.083 11.081 8.970 1.00 0.22 N ATOM 488 CA ASP A 35 7.073 12.272 8.157 1.00 0.24 C ATOM 489 C ASP A 35 5.801 12.287 7.314 1.00 0.24 C ATOM 490 O ASP A 35 5.734 12.941 6.280 1.00 0.25 O ATOM 491 CB ASP A 35 8.317 12.336 7.283 1.00 0.23 C ATOM 492 CG ASP A 35 8.687 13.755 6.891 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.096 14.300 5.939 1.00 0.49 O ATOM 494 OD2 ASP A 35 9.588 14.333 7.538 1.00 0.48 O1- ATOM 0 H ASP A 35 7.569 10.295 8.538 1.00 0.22 H new ATOM 0 HA ASP A 35 7.083 13.153 8.798 1.00 0.24 H new ATOM 0 HB2 ASP A 35 9.153 11.881 7.814 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.153 11.746 6.381 1.00 0.23 H new ATOM 499 N SER A 36 4.836 11.457 7.726 1.00 0.25 N ATOM 500 CA SER A 36 3.522 11.323 7.081 1.00 0.27 C ATOM 501 C SER A 36 2.870 12.660 6.684 1.00 0.30 C ATOM 502 O SER A 36 1.886 12.670 5.943 1.00 0.37 O ATOM 503 CB SER A 36 2.581 10.538 8.001 1.00 0.35 C ATOM 504 OG SER A 36 2.595 9.155 7.691 1.00 1.47 O ATOM 0 H SER A 36 4.948 10.846 8.535 1.00 0.25 H new ATOM 0 HA SER A 36 3.694 10.788 6.147 1.00 0.27 H new ATOM 0 HB2 SER A 36 2.879 10.683 9.039 1.00 0.35 H new ATOM 0 HB3 SER A 36 1.567 10.925 7.903 1.00 0.35 H new ATOM 0 HG SER A 36 3.189 8.686 8.314 1.00 1.47 H new ATOM 510 N ASN A 37 3.401 13.774 7.169 1.00 0.29 N ATOM 511 CA ASN A 37 2.940 15.086 6.739 1.00 0.31 C ATOM 512 C ASN A 37 3.323 15.364 5.288 1.00 0.30 C ATOM 513 O ASN A 37 2.776 16.266 4.657 1.00 0.34 O ATOM 514 CB ASN A 37 3.474 16.195 7.663 1.00 0.34 C ATOM 515 CG ASN A 37 4.987 16.180 7.880 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.457 16.534 8.962 1.00 0.97 O ATOM 517 ND2 ASN A 37 5.763 15.797 6.874 1.00 0.30 N ATOM 0 H ASN A 37 4.151 13.795 7.860 1.00 0.29 H new ATOM 0 HA ASN A 37 1.852 15.084 6.804 1.00 0.31 H new ATOM 0 HB2 ASN A 37 3.191 17.162 7.247 1.00 0.34 H new ATOM 0 HB3 ASN A 37 2.982 16.109 8.632 1.00 0.34 H new ATOM 0 HD21 ASN A 37 6.777 15.791 6.986 1.00 0.30 H new ATOM 0 HD22 ASN A 37 5.346 15.509 5.989 1.00 0.30 H new ATOM 524 N ASN A 38 4.268 14.585 4.767 1.00 0.26 N ATOM 525 CA ASN A 38 4.704 14.705 3.398 1.00 0.28 C ATOM 526 C ASN A 38 3.552 14.540 2.442 1.00 0.36 C ATOM 527 O ASN A 38 2.670 13.706 2.652 1.00 0.82 O ATOM 528 CB ASN A 38 5.724 13.622 3.099 1.00 0.21 C ATOM 529 CG ASN A 38 6.973 14.186 2.494 1.00 0.23 C ATOM 530 OD1 ASN A 38 7.093 14.323 1.279 1.00 0.25 O ATOM 531 ND2 ASN A 38 7.906 14.517 3.348 1.00 0.25 N ATOM 0 H ASN A 38 4.748 13.854 5.292 1.00 0.26 H new ATOM 0 HA ASN A 38 5.136 15.697 3.269 1.00 0.28 H new ATOM 0 HB2 ASN A 38 5.973 13.093 4.019 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.289 12.891 2.418 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.786 14.910 3.015 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.754 14.382 4.347 1.00 0.25 H new ATOM 538 N SER A 39 3.567 15.317 1.378 1.00 0.29 N ATOM 539 CA SER A 39 2.645 15.086 0.292 1.00 0.31 C ATOM 540 C SER A 39 3.062 13.824 -0.447 1.00 0.21 C ATOM 541 O SER A 39 2.367 13.374 -1.355 1.00 0.21 O ATOM 542 CB SER A 39 2.630 16.260 -0.671 1.00 0.43 C ATOM 543 OG SER A 39 3.140 17.434 -0.057 1.00 1.39 O ATOM 0 H SER A 39 4.201 16.105 1.245 1.00 0.29 H new ATOM 0 HA SER A 39 1.641 14.971 0.701 1.00 0.31 H new ATOM 0 HB2 SER A 39 3.225 16.019 -1.552 1.00 0.43 H new ATOM 0 HB3 SER A 39 1.611 16.439 -1.014 1.00 0.43 H new ATOM 0 HG SER A 39 3.121 18.174 -0.699 1.00 1.39 H new ATOM 549 N ALA A 40 4.204 13.242 -0.037 1.00 0.15 N ATOM 550 CA ALA A 40 4.682 12.008 -0.621 1.00 0.12 C ATOM 551 C ALA A 40 3.711 10.889 -0.327 1.00 0.11 C ATOM 552 O ALA A 40 3.749 9.847 -0.950 1.00 0.14 O ATOM 553 CB ALA A 40 6.059 11.660 -0.084 1.00 0.10 C ATOM 0 H ALA A 40 4.802 13.619 0.698 1.00 0.15 H new ATOM 0 HA ALA A 40 4.757 12.141 -1.700 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.401 10.729 -0.535 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.758 12.460 -0.329 1.00 0.10 H new ATOM 0 HB3 ALA A 40 6.008 11.541 0.998 1.00 0.10 H new ATOM 559 N TRP A 41 2.837 11.129 0.629 1.00 0.10 N ATOM 560 CA TRP A 41 1.890 10.130 1.068 1.00 0.10 C ATOM 561 C TRP A 41 0.524 10.326 0.422 1.00 0.12 C ATOM 562 O TRP A 41 -0.343 9.454 0.502 1.00 0.15 O ATOM 563 CB TRP A 41 1.767 10.199 2.577 1.00 0.10 C ATOM 564 CG TRP A 41 3.040 9.868 3.292 1.00 0.10 C ATOM 565 CD1 TRP A 41 3.824 10.732 3.994 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.692 8.593 3.361 1.00 0.09 C ATOM 567 NE1 TRP A 41 4.896 10.070 4.526 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.842 8.758 4.148 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.414 7.326 2.845 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.708 7.709 4.432 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.275 6.288 3.126 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.410 6.485 3.919 1.00 0.12 C ATOM 0 H TRP A 41 2.765 12.020 1.121 1.00 0.10 H new ATOM 0 HA TRP A 41 2.255 9.149 0.764 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.448 11.201 2.863 1.00 0.10 H new ATOM 0 HB3 TRP A 41 0.986 9.511 2.903 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.628 11.787 4.113 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.619 10.488 5.111 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.538 7.162 2.235 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.588 7.860 5.040 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 4.070 5.305 2.727 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.062 5.650 4.128 1.00 0.12 H new ATOM 583 N ASP A 42 0.333 11.468 -0.216 1.00 0.11 N ATOM 584 CA ASP A 42 -0.930 11.766 -0.872 1.00 0.14 C ATOM 585 C ASP A 42 -0.945 11.126 -2.249 1.00 0.15 C ATOM 586 O ASP A 42 -0.292 11.603 -3.179 1.00 0.21 O ATOM 587 CB ASP A 42 -1.136 13.275 -0.986 1.00 0.21 C ATOM 588 CG ASP A 42 -2.522 13.634 -1.487 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.487 13.565 -0.698 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.656 13.979 -2.683 1.00 0.41 O1- ATOM 0 H ASP A 42 1.035 12.204 -0.294 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.746 11.359 -0.275 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -0.975 13.735 -0.011 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.389 13.691 -1.663 1.00 0.21 H new ATOM 595 N PHE A 43 -1.677 10.017 -2.348 1.00 0.11 N ATOM 596 CA PHE A 43 -1.760 9.246 -3.585 1.00 0.10 C ATOM 597 C PHE A 43 -2.225 10.124 -4.759 1.00 0.12 C ATOM 598 O PHE A 43 -1.477 10.368 -5.704 1.00 0.14 O ATOM 599 CB PHE A 43 -2.800 8.126 -3.465 1.00 0.09 C ATOM 600 CG PHE A 43 -2.546 7.041 -2.474 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.339 7.304 -1.137 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.530 5.732 -2.907 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.111 6.274 -0.251 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.305 4.705 -2.033 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.091 4.971 -0.706 1.00 0.06 C ATOM 0 H PHE A 43 -2.225 9.631 -1.579 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.761 8.848 -3.760 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.758 8.584 -3.221 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.909 7.664 -4.446 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.356 8.324 -0.782 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.698 5.515 -3.952 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.949 6.485 0.796 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.296 3.685 -2.388 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.907 4.161 -0.016 1.00 0.06 H new ATOM 615 N ALA A 44 -3.471 10.611 -4.639 1.00 0.13 N ATOM 616 CA ALA A 44 -4.133 11.466 -5.641 1.00 0.16 C ATOM 617 C ALA A 44 -5.648 11.485 -5.396 1.00 0.18 C ATOM 618 O ALA A 44 -6.118 12.084 -4.431 1.00 0.24 O ATOM 619 CB ALA A 44 -3.865 11.006 -7.073 1.00 0.16 C ATOM 0 H ALA A 44 -4.058 10.418 -3.828 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.715 12.466 -5.528 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.376 11.670 -7.770 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.793 11.030 -7.268 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.235 9.989 -7.204 1.00 0.16 H new ATOM 625 N ASP A 45 -6.400 10.799 -6.266 1.00 0.17 N ATOM 626 CA ASP A 45 -7.855 10.684 -6.135 1.00 0.20 C ATOM 627 C ASP A 45 -8.327 9.305 -6.601 1.00 0.16 C ATOM 628 O ASP A 45 -8.254 8.987 -7.788 1.00 0.19 O ATOM 629 CB ASP A 45 -8.568 11.761 -6.950 1.00 0.26 C ATOM 630 CG ASP A 45 -8.465 13.152 -6.348 1.00 1.04 C ATOM 631 OD1 ASP A 45 -7.752 14.001 -6.924 1.00 1.82 O ATOM 632 OD2 ASP A 45 -9.112 13.409 -5.308 1.00 1.18 O1- ATOM 0 H ASP A 45 -6.018 10.311 -7.076 1.00 0.17 H new ATOM 0 HA ASP A 45 -8.102 10.817 -5.082 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -8.150 11.779 -7.956 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -9.620 11.494 -7.047 1.00 0.26 H new ATOM 637 N GLY A 46 -8.791 8.484 -5.653 1.00 0.17 N ATOM 638 CA GLY A 46 -9.218 7.113 -5.955 1.00 0.16 C ATOM 639 C GLY A 46 -8.126 6.301 -6.618 1.00 0.12 C ATOM 640 O GLY A 46 -8.381 5.273 -7.229 1.00 0.16 O ATOM 0 H GLY A 46 -8.881 8.744 -4.671 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.525 6.620 -5.033 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.091 7.143 -6.607 1.00 0.16 H new ATOM 644 N VAL A 47 -6.906 6.771 -6.459 1.00 0.08 N ATOM 645 CA VAL A 47 -5.727 6.132 -7.005 1.00 0.06 C ATOM 646 C VAL A 47 -5.474 4.844 -6.258 1.00 0.05 C ATOM 647 O VAL A 47 -5.124 3.825 -6.838 1.00 0.06 O ATOM 648 CB VAL A 47 -4.532 7.086 -6.878 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.738 7.986 -5.694 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.220 6.328 -6.784 1.00 0.09 C ATOM 0 H VAL A 47 -6.703 7.623 -5.937 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.873 5.900 -8.060 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.471 7.698 -7.778 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -3.890 8.665 -5.601 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.652 8.563 -5.831 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.821 7.384 -4.789 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.396 7.036 -6.695 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.237 5.679 -5.908 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.084 5.724 -7.681 1.00 0.09 H new ATOM 660 N LEU A 48 -5.715 4.903 -4.966 1.00 0.06 N ATOM 661 CA LEU A 48 -5.590 3.758 -4.107 1.00 0.06 C ATOM 662 C LEU A 48 -6.725 2.808 -4.346 1.00 0.08 C ATOM 663 O LEU A 48 -6.538 1.610 -4.485 1.00 0.09 O ATOM 664 CB LEU A 48 -5.610 4.244 -2.680 1.00 0.08 C ATOM 665 CG LEU A 48 -5.656 3.158 -1.624 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.614 2.094 -1.923 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.464 3.768 -0.251 1.00 0.10 C ATOM 0 H LEU A 48 -6.005 5.754 -4.485 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.659 3.230 -4.313 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.724 4.855 -2.510 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.475 4.893 -2.547 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.632 2.673 -1.639 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.656 1.319 -1.158 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.815 1.652 -2.899 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.622 2.547 -1.927 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.498 2.983 0.504 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.498 4.271 -0.208 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.258 4.490 -0.059 1.00 0.10 H new ATOM 679 N GLU A 49 -7.891 3.382 -4.442 1.00 0.09 N ATOM 680 CA GLU A 49 -9.113 2.645 -4.648 1.00 0.12 C ATOM 681 C GLU A 49 -9.114 1.996 -6.006 1.00 0.12 C ATOM 682 O GLU A 49 -9.929 1.138 -6.298 1.00 0.15 O ATOM 683 CB GLU A 49 -10.248 3.612 -4.496 1.00 0.17 C ATOM 684 CG GLU A 49 -10.501 3.919 -3.041 1.00 0.30 C ATOM 685 CD GLU A 49 -11.381 2.877 -2.373 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.357 3.261 -1.704 1.00 1.32 O ATOM 687 OE2 GLU A 49 -11.105 1.668 -2.520 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.025 4.391 -4.379 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.212 1.841 -3.919 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -10.021 4.533 -5.032 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.149 3.195 -4.946 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -9.549 3.978 -2.514 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.973 4.898 -2.956 1.00 0.30 H new ATOM 694 N GLN A 50 -8.173 2.425 -6.812 1.00 0.10 N ATOM 695 CA GLN A 50 -7.906 1.840 -8.095 1.00 0.11 C ATOM 696 C GLN A 50 -7.134 0.573 -7.943 1.00 0.10 C ATOM 697 O GLN A 50 -7.511 -0.485 -8.435 1.00 0.12 O ATOM 698 CB GLN A 50 -7.071 2.785 -8.902 1.00 0.11 C ATOM 699 CG GLN A 50 -7.888 3.539 -9.918 1.00 0.14 C ATOM 700 CD GLN A 50 -8.103 2.733 -11.192 1.00 0.21 C ATOM 701 OE1 GLN A 50 -8.304 3.298 -12.264 1.00 0.37 O ATOM 702 NE2 GLN A 50 -8.021 1.406 -11.099 1.00 0.20 N ATOM 0 H GLN A 50 -7.560 3.208 -6.585 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.859 1.637 -8.584 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.580 3.493 -8.235 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.284 2.228 -9.411 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.855 3.798 -9.486 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.387 4.476 -10.162 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -7.853 0.968 -10.193 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -8.126 0.829 -11.933 1.00 0.20 H new ATOM 711 N ILE A 51 -6.033 0.729 -7.267 1.00 0.09 N ATOM 712 CA ILE A 51 -5.128 -0.347 -7.000 1.00 0.09 C ATOM 713 C ILE A 51 -5.839 -1.389 -6.182 1.00 0.11 C ATOM 714 O ILE A 51 -5.644 -2.581 -6.356 1.00 0.16 O ATOM 715 CB ILE A 51 -3.941 0.183 -6.211 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.426 1.452 -6.876 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.864 -0.878 -6.105 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.462 2.218 -6.021 1.00 0.06 C ATOM 0 H ILE A 51 -5.735 1.624 -6.880 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.781 -0.783 -7.937 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.249 0.430 -5.195 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.939 1.190 -7.816 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.272 2.094 -7.123 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -2.020 -0.485 -5.538 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.266 -1.755 -5.597 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.530 -1.159 -7.104 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.133 3.111 -6.553 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.952 2.509 -5.092 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.599 1.592 -5.795 1.00 0.06 H new ATOM 730 N LEU A 52 -6.680 -0.901 -5.297 1.00 0.09 N ATOM 731 CA LEU A 52 -7.502 -1.741 -4.460 1.00 0.10 C ATOM 732 C LEU A 52 -8.596 -2.391 -5.271 1.00 0.11 C ATOM 733 O LEU A 52 -8.871 -3.579 -5.123 1.00 0.13 O ATOM 734 CB LEU A 52 -8.108 -0.902 -3.361 1.00 0.10 C ATOM 735 CG LEU A 52 -7.126 -0.442 -2.311 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.744 0.654 -1.473 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.731 -1.622 -1.460 1.00 0.10 C ATOM 0 H LEU A 52 -6.812 0.098 -5.138 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.883 -2.527 -4.027 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.580 -0.027 -3.808 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -8.897 -1.476 -2.876 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.233 -0.036 -2.785 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.030 0.981 -0.717 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.007 1.497 -2.113 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.642 0.276 -0.984 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.021 -1.300 -0.698 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.617 -2.036 -0.979 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.269 -2.384 -2.087 1.00 0.10 H new ATOM 749 N ALA A 53 -9.204 -1.598 -6.141 1.00 0.12 N ATOM 750 CA ALA A 53 -10.224 -2.100 -7.061 1.00 0.14 C ATOM 751 C ALA A 53 -9.628 -3.227 -7.865 1.00 0.15 C ATOM 752 O ALA A 53 -10.272 -4.234 -8.165 1.00 0.18 O ATOM 753 CB ALA A 53 -10.705 -0.999 -7.990 1.00 0.16 C ATOM 0 H ALA A 53 -9.011 -0.601 -6.232 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.082 -2.454 -6.490 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.463 -1.397 -8.664 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.133 -0.188 -7.401 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -9.864 -0.621 -8.572 1.00 0.16 H new ATOM 759 N THR A 54 -8.370 -3.030 -8.180 1.00 0.15 N ATOM 760 CA THR A 54 -7.559 -4.011 -8.812 1.00 0.16 C ATOM 761 C THR A 54 -7.298 -5.172 -7.855 1.00 0.15 C ATOM 762 O THR A 54 -7.639 -6.301 -8.166 1.00 0.17 O ATOM 763 CB THR A 54 -6.255 -3.338 -9.278 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.475 -2.672 -10.525 1.00 0.24 O ATOM 765 CG2 THR A 54 -5.093 -4.318 -9.398 1.00 0.24 C ATOM 0 H THR A 54 -7.881 -2.155 -7.993 1.00 0.15 H new ATOM 0 HA THR A 54 -8.066 -4.427 -9.683 1.00 0.16 H new ATOM 0 HB THR A 54 -5.973 -2.613 -8.514 1.00 0.18 H new ATOM 0 HG1 THR A 54 -5.644 -2.243 -10.818 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.201 -3.786 -9.730 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.902 -4.776 -8.428 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.344 -5.093 -10.122 1.00 0.24 H new ATOM 773 N SER A 55 -6.759 -4.874 -6.670 1.00 0.13 N ATOM 774 CA SER A 55 -6.403 -5.888 -5.687 1.00 0.13 C ATOM 775 C SER A 55 -7.526 -6.907 -5.485 1.00 0.11 C ATOM 776 O SER A 55 -7.297 -8.114 -5.520 1.00 0.13 O ATOM 777 CB SER A 55 -6.070 -5.222 -4.359 1.00 0.18 C ATOM 778 OG SER A 55 -5.033 -4.277 -4.507 1.00 0.90 O ATOM 0 H SER A 55 -6.559 -3.920 -6.369 1.00 0.13 H new ATOM 0 HA SER A 55 -5.532 -6.424 -6.065 1.00 0.13 H new ATOM 0 HB2 SER A 55 -6.959 -4.731 -3.963 1.00 0.18 H new ATOM 0 HB3 SER A 55 -5.774 -5.980 -3.633 1.00 0.18 H new ATOM 0 HG SER A 55 -4.177 -4.744 -4.606 1.00 0.90 H new ATOM 784 N ARG A 56 -8.743 -6.414 -5.295 1.00 0.10 N ATOM 785 CA ARG A 56 -9.897 -7.276 -5.069 1.00 0.10 C ATOM 786 C ARG A 56 -10.201 -8.109 -6.315 1.00 0.12 C ATOM 787 O ARG A 56 -10.534 -9.288 -6.218 1.00 0.17 O ATOM 788 CB ARG A 56 -11.103 -6.415 -4.695 1.00 0.11 C ATOM 789 CG ARG A 56 -10.803 -5.387 -3.618 1.00 0.14 C ATOM 790 CD ARG A 56 -11.603 -4.111 -3.832 1.00 0.17 C ATOM 791 NE ARG A 56 -11.343 -3.103 -2.801 1.00 1.28 N ATOM 792 CZ ARG A 56 -11.412 -1.778 -2.991 1.00 1.63 C ATOM 793 NH1 ARG A 56 -11.737 -1.277 -4.176 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -11.164 -0.952 -1.983 1.00 2.73 N ATOM 0 H ARG A 56 -8.957 -5.417 -5.293 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.676 -7.963 -4.252 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.463 -5.901 -5.586 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.910 -7.063 -4.353 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -11.036 -5.805 -2.639 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.738 -5.155 -3.620 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.362 -3.695 -4.810 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -12.666 -4.350 -3.841 1.00 0.17 H new ATOM 0 HE ARG A 56 -11.091 -3.434 -1.870 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -11.938 -1.902 -4.956 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -11.786 -0.267 -4.307 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -10.921 -1.326 -1.065 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -11.216 0.057 -2.126 1.00 2.73 H new ATOM 808 N SER A 57 -10.058 -7.491 -7.484 1.00 0.13 N ATOM 809 CA SER A 57 -10.281 -8.169 -8.753 1.00 0.17 C ATOM 810 C SER A 57 -9.211 -9.234 -8.991 1.00 0.18 C ATOM 811 O SER A 57 -9.484 -10.312 -9.518 1.00 0.22 O ATOM 812 CB SER A 57 -10.274 -7.143 -9.883 1.00 0.22 C ATOM 813 OG SER A 57 -10.536 -7.747 -11.140 1.00 0.55 O ATOM 0 H SER A 57 -9.786 -6.512 -7.576 1.00 0.13 H new ATOM 0 HA SER A 57 -11.250 -8.667 -8.725 1.00 0.17 H new ATOM 0 HB2 SER A 57 -11.023 -6.377 -9.684 1.00 0.22 H new ATOM 0 HB3 SER A 57 -9.306 -6.642 -9.914 1.00 0.22 H new ATOM 0 HG SER A 57 -10.526 -7.062 -11.841 1.00 0.55 H new ATOM 819 N ARG A 58 -7.994 -8.908 -8.586 1.00 0.18 N ATOM 820 CA ARG A 58 -6.844 -9.792 -8.720 1.00 0.21 C ATOM 821 C ARG A 58 -6.978 -10.993 -7.806 1.00 0.18 C ATOM 822 O ARG A 58 -6.477 -12.080 -8.089 1.00 0.22 O ATOM 823 CB ARG A 58 -5.606 -9.019 -8.323 1.00 0.24 C ATOM 824 CG ARG A 58 -5.432 -7.735 -9.096 1.00 0.27 C ATOM 825 CD ARG A 58 -4.485 -7.899 -10.263 1.00 0.37 C ATOM 826 NE ARG A 58 -4.704 -6.894 -11.303 1.00 1.25 N ATOM 827 CZ ARG A 58 -3.829 -6.617 -12.269 1.00 1.56 C ATOM 828 NH1 ARG A 58 -2.689 -7.293 -12.354 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -4.101 -5.674 -13.161 1.00 2.50 N ATOM 0 H ARG A 58 -7.773 -8.013 -8.150 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.780 -10.142 -9.750 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.654 -8.791 -7.258 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.729 -9.648 -8.474 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.402 -7.398 -9.461 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -5.055 -6.959 -8.430 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -3.457 -7.831 -9.906 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -4.609 -8.894 -10.691 1.00 0.37 H new ATOM 0 HE ARG A 58 -5.581 -6.373 -11.288 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -2.480 -8.028 -11.678 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -2.022 -7.077 -13.095 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -4.981 -5.160 -13.108 1.00 2.50 H new ATOM 0 HH22 ARG A 58 -3.431 -5.463 -13.900 1.00 2.50 H new ATOM 843 N GLY A 59 -7.649 -10.763 -6.695 1.00 0.14 N ATOM 844 CA GLY A 59 -7.838 -11.796 -5.702 1.00 0.15 C ATOM 845 C GLY A 59 -6.900 -11.614 -4.533 1.00 0.18 C ATOM 846 O GLY A 59 -6.612 -12.554 -3.794 1.00 0.24 O ATOM 0 H GLY A 59 -8.073 -9.866 -6.459 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.869 -11.779 -5.349 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.672 -12.773 -6.155 1.00 0.15 H new ATOM 850 N TYR A 60 -6.416 -10.392 -4.382 1.00 0.16 N ATOM 851 CA TYR A 60 -5.585 -10.022 -3.253 1.00 0.17 C ATOM 852 C TYR A 60 -6.457 -9.854 -2.017 1.00 0.15 C ATOM 853 O TYR A 60 -6.161 -10.385 -0.946 1.00 0.18 O ATOM 854 CB TYR A 60 -4.864 -8.712 -3.559 1.00 0.16 C ATOM 855 CG TYR A 60 -3.683 -8.850 -4.494 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.725 -8.288 -5.750 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.528 -9.521 -4.118 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.663 -8.372 -6.616 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.451 -9.620 -4.979 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.522 -9.041 -6.229 1.00 0.28 C ATOM 861 OH TYR A 60 -0.449 -9.126 -7.086 1.00 0.35 O ATOM 0 H TYR A 60 -6.589 -9.631 -5.039 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.847 -10.803 -3.070 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.577 -8.013 -3.996 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.520 -8.274 -2.622 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.618 -7.767 -6.063 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.470 -9.972 -3.139 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.721 -7.917 -7.594 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.559 -10.148 -4.675 1.00 0.51 H new ATOM 0 HH TYR A 60 0.273 -9.630 -6.657 1.00 0.35 H new ATOM 871 N ILE A 61 -7.545 -9.115 -2.187 1.00 0.12 N ATOM 872 CA ILE A 61 -8.437 -8.786 -1.101 1.00 0.12 C ATOM 873 C ILE A 61 -9.884 -8.811 -1.530 1.00 0.11 C ATOM 874 O ILE A 61 -10.232 -9.220 -2.638 1.00 0.11 O ATOM 875 CB ILE A 61 -8.176 -7.369 -0.613 1.00 0.10 C ATOM 876 CG1 ILE A 61 -8.021 -6.460 -1.833 1.00 0.09 C ATOM 877 CG2 ILE A 61 -6.953 -7.325 0.292 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.208 -4.995 -1.540 1.00 0.11 C ATOM 0 H ILE A 61 -7.828 -8.729 -3.088 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.254 -9.530 -0.326 1.00 0.12 H new ATOM 0 HB ILE A 61 -9.015 -7.016 -0.013 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -7.029 -6.610 -2.260 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.743 -6.762 -2.591 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.786 -6.302 0.629 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.116 -7.969 1.156 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.079 -7.673 -0.260 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -8.082 -4.421 -2.458 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.209 -4.828 -1.143 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.469 -4.673 -0.806 1.00 0.11 H new ATOM 890 N THR A 62 -10.698 -8.339 -0.619 1.00 0.12 N ATOM 891 CA THR A 62 -12.093 -8.082 -0.847 1.00 0.12 C ATOM 892 C THR A 62 -12.451 -6.715 -0.280 1.00 0.13 C ATOM 893 O THR A 62 -11.932 -6.340 0.767 1.00 0.13 O ATOM 894 CB THR A 62 -12.958 -9.164 -0.183 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.173 -10.259 -1.085 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.279 -8.599 0.304 1.00 0.16 C ATOM 0 H THR A 62 -10.396 -8.117 0.330 1.00 0.12 H new ATOM 0 HA THR A 62 -12.285 -8.098 -1.920 1.00 0.12 H new ATOM 0 HB THR A 62 -12.419 -9.534 0.689 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.724 -10.941 -0.647 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.865 -9.392 0.768 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.091 -7.812 1.034 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.831 -8.186 -0.540 1.00 0.16 H new ATOM 904 N GLY A 63 -13.316 -5.991 -0.987 1.00 0.15 N ATOM 905 CA GLY A 63 -13.815 -4.702 -0.528 1.00 0.17 C ATOM 906 C GLY A 63 -12.773 -3.858 0.171 1.00 0.17 C ATOM 907 O GLY A 63 -11.649 -3.701 -0.308 1.00 0.24 O ATOM 0 H GLY A 63 -13.688 -6.282 -1.891 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.204 -4.148 -1.382 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.651 -4.868 0.152 1.00 0.17 H new ATOM 911 N ASP A 64 -13.137 -3.339 1.325 1.00 0.14 N ATOM 912 CA ASP A 64 -12.223 -2.548 2.123 1.00 0.14 C ATOM 913 C ASP A 64 -11.587 -3.411 3.198 1.00 0.11 C ATOM 914 O ASP A 64 -10.986 -2.906 4.140 1.00 0.13 O ATOM 915 CB ASP A 64 -12.939 -1.374 2.773 1.00 0.19 C ATOM 916 CG ASP A 64 -13.547 -0.420 1.768 1.00 1.30 C ATOM 917 OD1 ASP A 64 -12.790 0.284 1.069 1.00 2.21 O ATOM 918 OD2 ASP A 64 -14.794 -0.362 1.683 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.065 -3.452 1.733 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.449 -2.160 1.461 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -13.724 -1.752 3.427 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -12.235 -0.830 3.402 1.00 0.19 H new ATOM 923 N GLN A 65 -11.717 -4.719 3.032 1.00 0.10 N ATOM 924 CA GLN A 65 -11.136 -5.699 3.932 1.00 0.10 C ATOM 925 C GLN A 65 -9.641 -5.819 3.703 1.00 0.08 C ATOM 926 O GLN A 65 -9.077 -6.893 3.773 1.00 0.09 O ATOM 927 CB GLN A 65 -11.786 -7.058 3.758 1.00 0.11 C ATOM 928 CG GLN A 65 -13.262 -6.974 3.446 1.00 0.16 C ATOM 929 CD GLN A 65 -14.133 -6.893 4.664 1.00 0.28 C ATOM 930 OE1 GLN A 65 -14.521 -7.906 5.242 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.477 -5.681 5.039 1.00 0.34 N ATOM 0 H GLN A 65 -12.236 -5.133 2.258 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.316 -5.354 4.950 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.281 -7.595 2.955 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.646 -7.640 4.669 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.443 -6.099 2.822 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.551 -7.847 2.861 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -14.129 -4.871 4.527 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -15.092 -5.551 5.842 1.00 0.34 H new ATOM 940 N TYR A 66 -9.021 -4.732 3.354 1.00 0.07 N ATOM 941 CA TYR A 66 -7.606 -4.733 3.088 1.00 0.06 C ATOM 942 C TYR A 66 -6.889 -4.019 4.197 1.00 0.05 C ATOM 943 O TYR A 66 -7.500 -3.291 4.968 1.00 0.05 O ATOM 944 CB TYR A 66 -7.297 -4.034 1.780 1.00 0.07 C ATOM 945 CG TYR A 66 -7.661 -2.568 1.772 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.696 -1.595 1.988 1.00 0.08 C ATOM 947 CD2 TYR A 66 -8.964 -2.160 1.544 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.020 -0.254 1.973 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.300 -0.820 1.534 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.328 0.126 1.747 1.00 0.09 C ATOM 951 OH TYR A 66 -8.662 1.456 1.719 1.00 0.11 O ATOM 0 H TYR A 66 -9.473 -3.824 3.245 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.273 -5.769 3.022 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.233 -4.136 1.567 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.833 -4.536 0.975 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.674 -1.892 2.171 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.730 -2.901 1.371 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.257 0.492 2.137 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.322 -0.518 1.360 1.00 0.09 H new ATOM 0 HH TYR A 66 -9.420 1.616 2.320 1.00 0.11 H new ATOM 961 N ILE A 67 -5.601 -4.206 4.267 1.00 0.05 N ATOM 962 CA ILE A 67 -4.814 -3.500 5.232 1.00 0.05 C ATOM 963 C ILE A 67 -3.667 -2.815 4.547 1.00 0.05 C ATOM 964 O ILE A 67 -2.677 -3.420 4.197 1.00 0.06 O ATOM 965 CB ILE A 67 -4.271 -4.433 6.325 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.415 -5.015 7.139 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.279 -3.693 7.210 1.00 0.06 C ATOM 968 CD1 ILE A 67 -4.979 -6.058 8.127 1.00 0.07 C ATOM 0 H ILE A 67 -5.076 -4.842 3.666 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.462 -2.765 5.710 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.742 -5.261 5.852 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -5.917 -4.208 7.673 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.147 -5.453 6.460 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.904 -4.368 7.979 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.447 -3.335 6.604 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.775 -2.845 7.682 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.847 -6.429 8.672 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.503 -6.884 7.598 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.270 -5.620 8.829 1.00 0.07 H new ATOM 980 N LEU A 68 -3.813 -1.552 4.345 1.00 0.05 N ATOM 981 CA LEU A 68 -2.781 -0.784 3.712 1.00 0.06 C ATOM 982 C LEU A 68 -1.931 -0.132 4.799 1.00 0.07 C ATOM 983 O LEU A 68 -2.408 0.057 5.921 1.00 0.11 O ATOM 984 CB LEU A 68 -3.438 0.238 2.810 1.00 0.06 C ATOM 985 CG LEU A 68 -2.520 1.247 2.151 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.949 0.689 0.864 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.271 2.541 1.916 1.00 0.10 C ATOM 0 H LEU A 68 -4.642 -1.019 4.609 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.127 -1.405 3.101 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -3.978 -0.295 2.027 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.180 0.782 3.395 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.679 1.456 2.812 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.292 1.429 0.406 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.381 -0.216 1.080 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.762 0.452 0.178 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.609 3.265 1.442 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.126 2.353 1.267 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.619 2.938 2.870 1.00 0.10 H new ATOM 999 N GLU A 69 -0.677 0.160 4.496 1.00 0.07 N ATOM 1000 CA GLU A 69 0.218 0.774 5.467 1.00 0.08 C ATOM 1001 C GLU A 69 1.239 1.668 4.801 1.00 0.08 C ATOM 1002 O GLU A 69 1.708 1.379 3.699 1.00 0.09 O ATOM 1003 CB GLU A 69 0.942 -0.309 6.258 1.00 0.11 C ATOM 1004 CG GLU A 69 0.255 -0.678 7.556 1.00 0.17 C ATOM 1005 CD GLU A 69 0.375 0.424 8.587 1.00 0.42 C ATOM 1006 OE1 GLU A 69 1.470 0.580 9.164 1.00 0.93 O ATOM 1007 OE2 GLU A 69 -0.610 1.154 8.812 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.254 -0.018 3.585 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.389 1.387 6.133 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.031 -1.201 5.638 1.00 0.11 H new ATOM 0 HB3 GLU A 69 1.955 0.029 6.477 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.798 -0.884 7.364 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.692 -1.595 7.951 1.00 0.17 H new ATOM 1014 N ARG A 70 1.572 2.759 5.475 1.00 0.10 N ATOM 1015 CA ARG A 70 2.639 3.630 5.030 1.00 0.10 C ATOM 1016 C ARG A 70 3.972 2.968 5.271 1.00 0.09 C ATOM 1017 O ARG A 70 4.207 2.388 6.332 1.00 0.10 O ATOM 1018 CB ARG A 70 2.594 4.966 5.764 1.00 0.14 C ATOM 1019 CG ARG A 70 1.228 5.611 5.759 1.00 0.40 C ATOM 1020 CD ARG A 70 0.461 5.355 7.050 1.00 0.30 C ATOM 1021 NE ARG A 70 -0.726 6.198 7.147 1.00 0.84 N ATOM 1022 CZ ARG A 70 -1.596 6.161 8.156 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.382 5.368 9.195 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -2.676 6.925 8.123 1.00 1.74 N ATOM 0 H ARG A 70 1.114 3.059 6.335 1.00 0.10 H new ATOM 0 HA ARG A 70 2.507 3.815 3.964 1.00 0.10 H new ATOM 0 HB2 ARG A 70 2.912 4.816 6.796 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.311 5.648 5.306 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.337 6.685 5.611 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.652 5.230 4.916 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.168 4.306 7.098 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.112 5.543 7.904 1.00 0.30 H new ATOM 0 HE ARG A 70 -0.902 6.860 6.392 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.548 4.782 9.226 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -2.051 5.344 9.964 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -2.841 7.540 7.327 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -3.343 6.898 8.894 1.00 1.74 H new ATOM 1038 N VAL A 71 4.835 3.054 4.284 1.00 0.07 N ATOM 1039 CA VAL A 71 6.083 2.337 4.316 1.00 0.07 C ATOM 1040 C VAL A 71 7.272 3.244 4.087 1.00 0.07 C ATOM 1041 O VAL A 71 8.087 3.402 4.977 1.00 0.08 O ATOM 1042 CB VAL A 71 6.077 1.231 3.264 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.342 0.402 3.338 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.846 0.364 3.430 1.00 0.11 C ATOM 0 H VAL A 71 4.691 3.618 3.446 1.00 0.07 H new ATOM 0 HA VAL A 71 6.181 1.906 5.312 1.00 0.07 H new ATOM 0 HB VAL A 71 6.046 1.691 2.277 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.311 -0.378 2.578 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.207 1.042 3.166 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.420 -0.056 4.324 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.850 -0.422 2.675 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.849 -0.086 4.423 1.00 0.11 H new ATOM 0 HG23 VAL A 71 3.952 0.976 3.312 1.00 0.11 H new ATOM 1054 N ASN A 72 7.373 3.845 2.908 1.00 0.06 N ATOM 1055 CA ASN A 72 8.585 4.577 2.549 1.00 0.07 C ATOM 1056 C ASN A 72 8.284 5.784 1.685 1.00 0.07 C ATOM 1057 O ASN A 72 7.233 5.861 1.057 1.00 0.08 O ATOM 1058 CB ASN A 72 9.510 3.634 1.803 1.00 0.10 C ATOM 1059 CG ASN A 72 10.906 4.171 1.556 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.135 4.937 0.630 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.858 3.721 2.353 1.00 0.14 N ATOM 0 H ASN A 72 6.645 3.842 2.194 1.00 0.06 H new ATOM 0 HA ASN A 72 9.054 4.942 3.463 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.589 2.704 2.367 1.00 0.10 H new ATOM 0 HB3 ASN A 72 9.056 3.387 0.843 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.825 4.011 2.207 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.626 3.083 3.115 1.00 0.14 H new ATOM 1068 N ILE A 73 9.215 6.723 1.659 1.00 0.08 N ATOM 1069 CA ILE A 73 9.122 7.850 0.738 1.00 0.08 C ATOM 1070 C ILE A 73 10.328 7.869 -0.193 1.00 0.09 C ATOM 1071 O ILE A 73 11.446 8.164 0.223 1.00 0.11 O ATOM 1072 CB ILE A 73 9.007 9.226 1.439 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.678 9.372 2.180 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.132 10.337 0.411 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.565 10.666 2.963 1.00 0.10 C ATOM 0 H ILE A 73 10.040 6.731 2.259 1.00 0.08 H new ATOM 0 HA ILE A 73 8.199 7.698 0.179 1.00 0.08 H new ATOM 0 HB ILE A 73 9.814 9.296 2.169 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.861 9.319 1.460 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.557 8.531 2.863 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.051 11.304 0.908 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.099 10.265 -0.087 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.336 10.241 -0.327 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.598 10.705 3.464 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.361 10.712 3.706 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.655 11.512 2.282 1.00 0.10 H new ATOM 1087 N VAL A 74 10.090 7.550 -1.452 1.00 0.10 N ATOM 1088 CA VAL A 74 11.143 7.581 -2.463 1.00 0.13 C ATOM 1089 C VAL A 74 10.851 8.689 -3.457 1.00 0.15 C ATOM 1090 O VAL A 74 9.909 8.573 -4.237 1.00 0.15 O ATOM 1091 CB VAL A 74 11.260 6.244 -3.232 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.269 6.355 -4.365 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.645 5.111 -2.299 1.00 0.24 C ATOM 0 H VAL A 74 9.176 7.265 -1.804 1.00 0.10 H new ATOM 0 HA VAL A 74 12.086 7.756 -1.945 1.00 0.13 H new ATOM 0 HB VAL A 74 10.282 6.022 -3.659 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.333 5.402 -4.890 1.00 0.18 H new ATOM 0 HG12 VAL A 74 11.951 7.132 -5.060 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.247 6.611 -3.957 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.720 4.183 -2.865 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.606 5.332 -1.835 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.885 5.003 -1.525 1.00 0.24 H new ATOM 1103 N ASN A 75 11.624 9.774 -3.400 1.00 0.20 N ATOM 1104 CA ASN A 75 11.427 10.924 -4.296 1.00 0.25 C ATOM 1105 C ASN A 75 10.091 11.615 -3.988 1.00 0.20 C ATOM 1106 O ASN A 75 9.691 12.579 -4.636 1.00 0.25 O ATOM 1107 CB ASN A 75 11.469 10.408 -5.754 1.00 0.29 C ATOM 1108 CG ASN A 75 10.770 11.288 -6.776 1.00 0.33 C ATOM 1109 OD1 ASN A 75 11.401 12.093 -7.460 1.00 0.39 O ATOM 1110 ND2 ASN A 75 9.450 11.158 -6.864 1.00 0.31 N ATOM 0 H ASN A 75 12.396 9.885 -2.742 1.00 0.20 H new ATOM 0 HA ASN A 75 12.215 11.663 -4.149 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.511 10.293 -6.051 1.00 0.29 H new ATOM 0 HB3 ASN A 75 11.018 9.416 -5.784 1.00 0.29 H new ATOM 0 HD21 ASN A 75 8.923 11.738 -7.517 1.00 0.31 H new ATOM 0 HD22 ASN A 75 8.964 10.478 -6.279 1.00 0.31 H new ATOM 1117 N GLY A 76 9.462 11.194 -2.912 1.00 0.13 N ATOM 1118 CA GLY A 76 8.126 11.653 -2.638 1.00 0.10 C ATOM 1119 C GLY A 76 7.068 10.770 -3.277 1.00 0.09 C ATOM 1120 O GLY A 76 5.915 11.162 -3.381 1.00 0.11 O ATOM 0 H GLY A 76 9.849 10.546 -2.226 1.00 0.13 H new ATOM 0 HA2 GLY A 76 7.969 11.682 -1.560 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.013 12.674 -3.004 1.00 0.10 H new ATOM 1124 N ASN A 77 7.459 9.568 -3.689 1.00 0.09 N ATOM 1125 CA ASN A 77 6.542 8.620 -4.324 1.00 0.10 C ATOM 1126 C ASN A 77 5.942 7.683 -3.292 1.00 0.09 C ATOM 1127 O ASN A 77 5.757 6.506 -3.573 1.00 0.10 O ATOM 1128 CB ASN A 77 7.247 7.806 -5.412 1.00 0.14 C ATOM 1129 CG ASN A 77 7.388 8.567 -6.715 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.589 9.448 -7.022 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.398 8.220 -7.498 1.00 0.36 N ATOM 0 H ASN A 77 8.414 9.223 -3.594 1.00 0.09 H new ATOM 0 HA ASN A 77 5.744 9.199 -4.789 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.236 7.514 -5.058 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.689 6.887 -5.591 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.534 8.690 -8.393 1.00 0.36 H new ATOM 0 HD22 ASN A 77 9.040 7.483 -7.206 1.00 0.36 H new ATOM 1138 N GLY A 78 5.659 8.239 -2.110 1.00 0.07 N ATOM 1139 CA GLY A 78 5.285 7.469 -0.917 1.00 0.07 C ATOM 1140 C GLY A 78 4.698 6.102 -1.195 1.00 0.06 C ATOM 1141 O GLY A 78 3.623 5.973 -1.782 1.00 0.08 O ATOM 0 H GLY A 78 5.683 9.246 -1.952 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.168 7.348 -0.290 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.563 8.048 -0.341 1.00 0.07 H new ATOM 1145 N TYR A 79 5.415 5.089 -0.758 1.00 0.06 N ATOM 1146 CA TYR A 79 5.052 3.711 -1.027 1.00 0.05 C ATOM 1147 C TYR A 79 4.213 3.151 0.099 1.00 0.06 C ATOM 1148 O TYR A 79 4.487 3.375 1.283 1.00 0.06 O ATOM 1149 CB TYR A 79 6.299 2.851 -1.244 1.00 0.06 C ATOM 1150 CG TYR A 79 6.972 3.088 -2.582 1.00 0.07 C ATOM 1151 CD1 TYR A 79 7.026 2.087 -3.546 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.548 4.317 -2.887 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.627 2.297 -4.756 1.00 0.13 C ATOM 1154 CE2 TYR A 79 8.153 4.542 -4.105 1.00 0.15 C ATOM 1155 CZ TYR A 79 8.192 3.526 -5.042 1.00 0.15 C ATOM 1156 OH TYR A 79 8.796 3.737 -6.263 1.00 0.19 O ATOM 0 H TYR A 79 6.266 5.196 -0.206 1.00 0.06 H new ATOM 0 HA TYR A 79 4.460 3.690 -1.942 1.00 0.05 H new ATOM 0 HB2 TYR A 79 7.013 3.053 -0.446 1.00 0.06 H new ATOM 0 HB3 TYR A 79 6.023 1.799 -1.166 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.584 1.124 -3.335 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.521 5.111 -2.155 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.660 1.503 -5.488 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.593 5.503 -4.325 1.00 0.15 H new ATOM 0 HH TYR A 79 9.141 4.653 -6.303 1.00 0.19 H new ATOM 1166 N TYR A 80 3.189 2.431 -0.296 1.00 0.07 N ATOM 1167 CA TYR A 80 2.239 1.853 0.623 1.00 0.07 C ATOM 1168 C TYR A 80 2.171 0.359 0.415 1.00 0.09 C ATOM 1169 O TYR A 80 2.146 -0.108 -0.715 1.00 0.13 O ATOM 1170 CB TYR A 80 0.863 2.457 0.386 1.00 0.07 C ATOM 1171 CG TYR A 80 0.690 3.853 0.925 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.174 4.964 0.241 1.00 0.09 C ATOM 1173 CD2 TYR A 80 0.017 4.057 2.118 1.00 0.09 C ATOM 1174 CE1 TYR A 80 0.991 6.237 0.740 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.166 5.327 2.619 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.318 6.409 1.930 1.00 0.11 C ATOM 1177 OH TYR A 80 0.120 7.668 2.432 1.00 0.16 O ATOM 0 H TYR A 80 2.991 2.228 -1.276 1.00 0.07 H new ATOM 0 HA TYR A 80 2.558 2.063 1.644 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.665 2.468 -0.686 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.113 1.810 0.842 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.700 4.828 -0.693 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.370 3.209 2.663 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.372 7.092 0.202 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.690 5.470 3.553 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.139 8.273 1.706 1.00 0.16 H new ATOM 1187 N ASN A 81 2.129 -0.395 1.489 1.00 0.10 N ATOM 1188 CA ASN A 81 1.961 -1.833 1.353 1.00 0.14 C ATOM 1189 C ASN A 81 0.508 -2.175 1.509 1.00 0.08 C ATOM 1190 O ASN A 81 -0.193 -1.598 2.337 1.00 0.11 O ATOM 1191 CB ASN A 81 2.753 -2.651 2.379 1.00 0.32 C ATOM 1192 CG ASN A 81 4.249 -2.502 2.266 1.00 0.60 C ATOM 1193 OD1 ASN A 81 4.778 -2.152 1.220 1.00 1.56 O ATOM 1194 ND2 ASN A 81 4.946 -2.810 3.345 1.00 0.33 N ATOM 0 H ASN A 81 2.206 -0.053 2.447 1.00 0.10 H new ATOM 0 HA ASN A 81 2.344 -2.092 0.366 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.444 -2.353 3.381 1.00 0.32 H new ATOM 0 HB3 ASN A 81 2.494 -3.704 2.265 1.00 0.32 H new ATOM 0 HD21 ASN A 81 5.965 -2.760 3.326 1.00 0.33 H new ATOM 0 HD22 ASN A 81 4.466 -3.097 4.198 1.00 0.33 H new ATOM 1201 N LEU A 82 0.066 -3.111 0.715 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.280 -3.601 0.808 1.00 0.06 C ATOM 1203 C LEU A 82 -1.232 -4.973 1.440 1.00 0.06 C ATOM 1204 O LEU A 82 -0.438 -5.827 1.045 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.899 -3.676 -0.581 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.364 -3.232 -0.695 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.168 -4.244 -1.501 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -3.994 -3.023 0.676 1.00 0.08 C ATOM 0 H LEU A 82 0.627 -3.554 -0.012 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.891 -2.933 1.415 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.302 -3.063 -1.256 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.824 -4.704 -0.934 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.379 -2.275 -1.217 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.204 -3.913 -1.571 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.746 -4.330 -2.502 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.130 -5.215 -1.007 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -5.031 -2.709 0.556 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -3.960 -3.956 1.238 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.442 -2.254 1.216 1.00 0.08 H new ATOM 1220 N TYR A 83 -2.040 -5.146 2.446 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.081 -6.365 3.217 1.00 0.06 C ATOM 1222 C TYR A 83 -3.479 -6.931 3.219 1.00 0.06 C ATOM 1223 O TYR A 83 -4.453 -6.230 2.949 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.652 -6.074 4.657 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.223 -5.631 4.794 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.817 -6.506 4.564 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.083 -4.326 5.154 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.127 -6.101 4.690 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.389 -3.914 5.282 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.407 -4.804 5.050 1.00 0.16 C ATOM 1231 OH TYR A 83 3.710 -4.393 5.187 1.00 0.19 O ATOM 0 H TYR A 83 -2.701 -4.436 2.762 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.402 -7.090 2.769 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.302 -5.302 5.069 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.802 -6.971 5.258 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.601 -7.525 4.280 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.717 -3.623 5.336 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.931 -6.799 4.507 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.612 -2.895 5.564 1.00 0.15 H new ATOM 0 HH TYR A 83 3.785 -3.797 5.962 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.556 -8.208 3.496 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.817 -8.872 3.711 1.00 0.08 C ATOM 1243 C LYS A 84 -5.322 -8.521 5.098 1.00 0.08 C ATOM 1244 O LYS A 84 -4.550 -8.013 5.904 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.605 -10.376 3.577 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.276 -10.795 2.164 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.056 -12.294 2.050 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.083 -12.737 0.602 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.053 -14.217 0.454 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.743 -8.819 3.579 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.556 -8.553 2.976 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.798 -10.685 4.241 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.505 -10.896 3.906 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.087 -10.496 1.499 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.381 -10.271 1.830 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.098 -12.560 2.498 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.827 -12.822 2.610 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -4.981 -12.346 0.123 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.230 -12.306 0.078 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.073 -14.465 -0.556 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.184 -14.591 0.885 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.881 -14.630 0.929 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.600 -8.783 5.413 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.133 -8.537 6.754 1.00 0.09 C ATOM 1265 C PRO A 85 -6.362 -9.303 7.813 1.00 0.10 C ATOM 1266 O PRO A 85 -6.436 -9.003 9.005 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.561 -9.058 6.715 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.902 -9.278 5.278 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.616 -9.305 4.489 1.00 0.10 C ATOM 0 HA PRO A 85 -7.063 -7.479 7.008 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.649 -9.986 7.280 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.246 -8.342 7.169 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.444 -10.216 5.155 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.554 -8.483 4.916 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.373 -10.316 4.163 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.689 -8.690 3.592 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.625 -10.295 7.359 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.837 -11.132 8.237 1.00 0.13 C ATOM 1279 C ASP A 86 -3.449 -10.538 8.400 1.00 0.11 C ATOM 1280 O ASP A 86 -2.648 -11.001 9.203 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.746 -12.534 7.660 1.00 0.20 C ATOM 1282 CG ASP A 86 -4.022 -13.520 8.556 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -2.878 -13.900 8.229 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -4.583 -13.895 9.607 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.556 -10.543 6.372 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.314 -11.184 9.215 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -5.753 -12.904 7.468 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -4.235 -12.488 6.698 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.189 -9.486 7.632 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.905 -8.822 7.662 1.00 0.10 C ATOM 1291 C GLY A 87 -0.972 -9.345 6.588 1.00 0.10 C ATOM 1292 O GLY A 87 0.161 -8.900 6.470 1.00 0.11 O ATOM 0 H GLY A 87 -3.859 -9.078 6.980 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -2.048 -7.750 7.528 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.447 -8.963 8.641 1.00 0.10 H new ATOM 1296 N THR A 88 -1.454 -10.275 5.781 1.00 0.10 N ATOM 1297 CA THR A 88 -0.623 -10.886 4.762 1.00 0.10 C ATOM 1298 C THR A 88 -0.238 -9.890 3.672 1.00 0.08 C ATOM 1299 O THR A 88 -1.103 -9.295 3.031 1.00 0.09 O ATOM 1300 CB THR A 88 -1.344 -12.082 4.140 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.373 -13.169 5.071 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.679 -12.501 2.844 1.00 0.13 C ATOM 0 H THR A 88 -2.413 -10.621 5.813 1.00 0.10 H new ATOM 0 HA THR A 88 0.294 -11.224 5.246 1.00 0.10 H new ATOM 0 HB THR A 88 -2.368 -11.790 3.907 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.837 -13.932 4.668 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.211 -13.354 2.421 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.704 -11.671 2.137 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.356 -12.780 3.040 1.00 0.13 H new ATOM 1310 N TYR A 89 1.067 -9.706 3.498 1.00 0.08 N ATOM 1311 CA TYR A 89 1.600 -8.850 2.445 1.00 0.08 C ATOM 1312 C TYR A 89 1.113 -9.262 1.069 1.00 0.08 C ATOM 1313 O TYR A 89 1.220 -10.420 0.658 1.00 0.11 O ATOM 1314 CB TYR A 89 3.124 -8.879 2.488 1.00 0.09 C ATOM 1315 CG TYR A 89 3.787 -8.077 1.390 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.187 -8.691 0.210 1.00 0.11 C ATOM 1317 CD2 TYR A 89 4.009 -6.709 1.530 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.789 -7.972 -0.802 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.611 -5.984 0.518 1.00 0.15 C ATOM 1320 CZ TYR A 89 4.999 -6.622 -0.644 1.00 0.16 C ATOM 1321 OH TYR A 89 5.599 -5.906 -1.654 1.00 0.20 O ATOM 0 H TYR A 89 1.781 -10.144 4.080 1.00 0.08 H new ATOM 0 HA TYR A 89 1.239 -7.837 2.626 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.457 -8.498 3.453 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.459 -9.914 2.421 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.024 -9.751 0.082 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.708 -6.209 2.439 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.093 -8.466 -1.713 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.777 -4.923 0.636 1.00 0.15 H new ATOM 0 HH TYR A 89 5.660 -4.963 -1.395 1.00 0.20 H new ATOM 1331 N LEU A 90 0.575 -8.279 0.382 1.00 0.07 N ATOM 1332 CA LEU A 90 0.110 -8.429 -0.976 1.00 0.07 C ATOM 1333 C LEU A 90 1.084 -7.755 -1.939 1.00 0.06 C ATOM 1334 O LEU A 90 1.628 -8.400 -2.835 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.268 -7.799 -1.070 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.317 -8.444 -0.171 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.542 -7.564 -0.085 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.687 -9.823 -0.681 1.00 0.12 C ATOM 0 H LEU A 90 0.447 -7.340 0.758 1.00 0.07 H new ATOM 0 HA LEU A 90 0.052 -9.483 -1.248 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.189 -6.742 -0.816 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.610 -7.854 -2.104 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.895 -8.554 0.828 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.284 -8.035 0.560 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.265 -6.594 0.329 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.962 -7.427 -1.081 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.437 -10.265 -0.025 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.091 -9.741 -1.690 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.800 -10.456 -0.696 1.00 0.12 H new ATOM 1350 N PHE A 91 1.314 -6.459 -1.736 1.00 0.06 N ATOM 1351 CA PHE A 91 2.281 -5.717 -2.549 1.00 0.06 C ATOM 1352 C PHE A 91 2.624 -4.367 -1.952 1.00 0.05 C ATOM 1353 O PHE A 91 2.034 -3.936 -0.963 1.00 0.07 O ATOM 1354 CB PHE A 91 1.786 -5.494 -3.982 1.00 0.07 C ATOM 1355 CG PHE A 91 0.401 -4.931 -4.108 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.664 -5.756 -4.418 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.164 -3.571 -3.936 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -1.935 -5.243 -4.553 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.101 -3.059 -4.068 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.152 -3.893 -4.377 1.00 0.13 C ATOM 0 H PHE A 91 0.848 -5.902 -1.020 1.00 0.06 H new ATOM 0 HA PHE A 91 3.174 -6.342 -2.565 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.480 -4.822 -4.487 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.822 -6.446 -4.512 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.498 -6.814 -4.556 1.00 0.12 H new ATOM 0 HD2 PHE A 91 0.985 -2.912 -3.696 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.760 -5.897 -4.796 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.273 -2.002 -3.930 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.148 -3.489 -4.482 1.00 0.13 H new ATOM 1370 N THR A 92 3.589 -3.722 -2.582 1.00 0.05 N ATOM 1371 CA THR A 92 3.960 -2.357 -2.274 1.00 0.05 C ATOM 1372 C THR A 92 3.586 -1.474 -3.445 1.00 0.05 C ATOM 1373 O THR A 92 4.060 -1.672 -4.556 1.00 0.09 O ATOM 1374 CB THR A 92 5.464 -2.211 -2.016 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.873 -3.012 -0.901 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.808 -0.751 -1.779 1.00 0.09 C ATOM 0 H THR A 92 4.143 -4.138 -3.331 1.00 0.05 H new ATOM 0 HA THR A 92 3.431 -2.064 -1.367 1.00 0.05 H new ATOM 0 HB THR A 92 6.003 -2.564 -2.896 1.00 0.08 H new ATOM 0 HG1 THR A 92 5.756 -2.503 -0.072 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.878 -0.654 -1.596 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.536 -0.166 -2.657 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.257 -0.383 -0.913 1.00 0.09 H new ATOM 1384 N LEU A 93 2.736 -0.516 -3.200 1.00 0.05 N ATOM 1385 CA LEU A 93 2.254 0.341 -4.247 1.00 0.05 C ATOM 1386 C LEU A 93 2.836 1.731 -4.107 1.00 0.06 C ATOM 1387 O LEU A 93 3.371 2.103 -3.062 1.00 0.06 O ATOM 1388 CB LEU A 93 0.740 0.383 -4.207 1.00 0.05 C ATOM 1389 CG LEU A 93 0.160 1.173 -3.049 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.206 2.592 -3.481 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.034 0.437 -2.487 1.00 0.06 C ATOM 0 H LEU A 93 2.360 -0.308 -2.275 1.00 0.05 H new ATOM 0 HA LEU A 93 2.571 -0.056 -5.211 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.377 0.813 -5.141 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.363 -0.638 -4.158 1.00 0.05 H new ATOM 0 HG LEU A 93 0.912 1.265 -2.266 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.619 3.136 -2.632 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.686 3.104 -3.840 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.947 2.550 -4.280 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.452 1.003 -1.655 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.790 0.323 -3.264 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.723 -0.547 -2.136 1.00 0.06 H new ATOM 1403 N ASN A 94 2.716 2.476 -5.172 1.00 0.06 N ATOM 1404 CA ASN A 94 3.128 3.858 -5.212 1.00 0.08 C ATOM 1405 C ASN A 94 1.875 4.692 -5.146 1.00 0.09 C ATOM 1406 O ASN A 94 0.967 4.488 -5.934 1.00 0.15 O ATOM 1407 CB ASN A 94 3.851 4.144 -6.527 1.00 0.09 C ATOM 1408 CG ASN A 94 4.546 5.494 -6.555 1.00 0.19 C ATOM 1409 OD1 ASN A 94 4.090 6.462 -5.951 1.00 1.15 O ATOM 1410 ND2 ASN A 94 5.653 5.569 -7.275 1.00 0.87 N ATOM 0 H ASN A 94 2.324 2.138 -6.051 1.00 0.06 H new ATOM 0 HA ASN A 94 3.802 4.085 -4.386 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.588 3.361 -6.705 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.132 4.097 -7.345 1.00 0.09 H new ATOM 0 HD21 ASN A 94 6.159 6.452 -7.343 1.00 0.87 H new ATOM 0 HD22 ASN A 94 6.001 4.744 -7.763 1.00 0.87 H new ATOM 1417 N CYS A 95 1.798 5.602 -4.208 1.00 0.07 N ATOM 1418 CA CYS A 95 0.618 6.416 -4.064 1.00 0.07 C ATOM 1419 C CYS A 95 0.592 7.462 -5.163 1.00 0.08 C ATOM 1420 O CYS A 95 -0.449 7.750 -5.742 1.00 0.10 O ATOM 1421 CB CYS A 95 0.628 7.082 -2.693 1.00 0.09 C ATOM 1422 SG CYS A 95 1.927 8.307 -2.468 1.00 0.18 S ATOM 0 H CYS A 95 2.538 5.798 -3.533 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.275 5.796 -4.147 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.338 7.560 -2.528 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.736 6.312 -1.930 1.00 0.09 H new ATOM 0 HG CYS A 95 3.064 7.705 -2.281 1.00 0.18 H new ATOM 1428 N LYS A 96 1.769 7.969 -5.485 1.00 0.09 N ATOM 1429 CA LYS A 96 1.907 9.093 -6.379 1.00 0.10 C ATOM 1430 C LYS A 96 1.676 8.696 -7.821 1.00 0.11 C ATOM 1431 O LYS A 96 1.351 9.532 -8.668 1.00 0.17 O ATOM 1432 CB LYS A 96 3.282 9.707 -6.188 1.00 0.10 C ATOM 1433 CG LYS A 96 3.374 10.489 -4.918 1.00 0.11 C ATOM 1434 CD LYS A 96 2.756 11.852 -5.058 1.00 0.18 C ATOM 1435 CE LYS A 96 3.410 12.792 -4.089 1.00 0.22 C ATOM 1436 NZ LYS A 96 2.926 14.186 -4.239 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.655 7.608 -5.130 1.00 0.09 H new ATOM 0 HA LYS A 96 1.143 9.833 -6.138 1.00 0.10 H new ATOM 0 HB2 LYS A 96 4.034 8.918 -6.183 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.509 10.358 -7.032 1.00 0.10 H new ATOM 0 HG2 LYS A 96 2.874 9.943 -4.118 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.420 10.592 -4.629 1.00 0.11 H new ATOM 0 HD2 LYS A 96 2.880 12.218 -6.077 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.684 11.800 -4.866 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.219 12.451 -3.071 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.490 12.767 -4.236 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 3.723 14.805 -4.492 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 2.206 14.225 -4.988 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.509 14.507 -3.342 1.00 0.31 H new ATOM 1450 N THR A 97 1.840 7.422 -8.105 1.00 0.11 N ATOM 1451 CA THR A 97 1.645 6.931 -9.450 1.00 0.11 C ATOM 1452 C THR A 97 0.556 5.871 -9.485 1.00 0.11 C ATOM 1453 O THR A 97 -0.002 5.572 -10.541 1.00 0.12 O ATOM 1454 CB THR A 97 2.952 6.354 -10.005 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.210 5.073 -9.419 1.00 0.11 O ATOM 1456 CG2 THR A 97 4.104 7.292 -9.687 1.00 0.15 C ATOM 0 H THR A 97 2.107 6.710 -7.425 1.00 0.11 H new ATOM 0 HA THR A 97 1.335 7.770 -10.073 1.00 0.11 H new ATOM 0 HB THR A 97 2.858 6.245 -11.085 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.077 4.739 -9.731 1.00 0.11 H new ATOM 0 HG21 THR A 97 5.031 6.877 -10.084 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.918 8.265 -10.142 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.191 7.408 -8.607 1.00 0.15 H new ATOM 1464 N GLY A 98 0.260 5.300 -8.319 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.752 4.280 -8.224 1.00 0.10 C ATOM 1466 C GLY A 98 -0.261 2.955 -8.773 1.00 0.10 C ATOM 1467 O GLY A 98 -1.048 2.050 -9.041 1.00 0.13 O ATOM 0 H GLY A 98 0.712 5.534 -7.435 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.048 4.156 -7.182 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.640 4.595 -8.772 1.00 0.10 H new ATOM 1471 N TYR A 99 1.051 2.856 -8.960 1.00 0.10 N ATOM 1472 CA TYR A 99 1.678 1.627 -9.385 1.00 0.12 C ATOM 1473 C TYR A 99 1.742 0.667 -8.212 1.00 0.09 C ATOM 1474 O TYR A 99 1.553 1.074 -7.074 1.00 0.09 O ATOM 1475 CB TYR A 99 3.090 1.933 -9.880 1.00 0.18 C ATOM 1476 CG TYR A 99 3.596 0.950 -10.899 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.134 0.969 -12.204 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.542 0.006 -10.546 1.00 0.48 C ATOM 1479 CE1 TYR A 99 3.604 0.065 -13.135 1.00 0.60 C ATOM 1480 CE2 TYR A 99 5.020 -0.904 -11.470 1.00 0.64 C ATOM 1481 CZ TYR A 99 4.514 -0.855 -12.793 1.00 0.69 C ATOM 1482 OH TYR A 99 5.015 -1.772 -13.690 1.00 0.85 O ATOM 0 H TYR A 99 1.702 3.629 -8.819 1.00 0.10 H new ATOM 0 HA TYR A 99 1.101 1.173 -10.191 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.106 2.933 -10.313 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.770 1.944 -9.028 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.396 1.701 -12.497 1.00 0.43 H new ATOM 0 HD2 TYR A 99 4.913 -0.021 -9.532 1.00 0.48 H new ATOM 0 HE1 TYR A 99 3.234 0.100 -14.149 1.00 0.60 H new ATOM 0 HE2 TYR A 99 5.763 -1.636 -11.190 1.00 0.64 H new ATOM 0 HH TYR A 99 5.665 -2.349 -13.239 1.00 0.85 H new ATOM 1492 N PHE A 100 1.998 -0.598 -8.480 1.00 0.10 N ATOM 1493 CA PHE A 100 2.175 -1.567 -7.413 1.00 0.09 C ATOM 1494 C PHE A 100 3.182 -2.632 -7.792 1.00 0.10 C ATOM 1495 O PHE A 100 3.238 -3.083 -8.934 1.00 0.13 O ATOM 1496 CB PHE A 100 0.844 -2.184 -6.986 1.00 0.10 C ATOM 1497 CG PHE A 100 0.027 -2.740 -8.114 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.885 -1.939 -8.771 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.166 -4.059 -8.507 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.648 -2.441 -9.806 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.592 -4.571 -9.542 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.501 -3.759 -10.193 1.00 0.20 C ATOM 0 H PHE A 100 2.088 -0.979 -9.422 1.00 0.10 H new ATOM 0 HA PHE A 100 2.575 -1.030 -6.553 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.041 -2.981 -6.269 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.256 -1.427 -6.467 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -1.003 -0.908 -8.472 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.875 -4.696 -7.999 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.359 -1.805 -10.312 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.475 -5.602 -9.841 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.096 -4.154 -11.003 1.00 0.20 H new ATOM 1512 N VAL A 101 3.980 -3.008 -6.811 1.00 0.08 N ATOM 1513 CA VAL A 101 5.096 -3.906 -7.011 1.00 0.09 C ATOM 1514 C VAL A 101 4.872 -5.205 -6.242 1.00 0.10 C ATOM 1515 O VAL A 101 4.369 -5.194 -5.117 1.00 0.12 O ATOM 1516 CB VAL A 101 6.417 -3.237 -6.548 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.402 -1.745 -6.839 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.686 -3.485 -5.076 1.00 0.10 C ATOM 0 H VAL A 101 3.869 -2.695 -5.846 1.00 0.08 H new ATOM 0 HA VAL A 101 5.172 -4.133 -8.074 1.00 0.09 H new ATOM 0 HB VAL A 101 7.226 -3.695 -7.117 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.339 -1.300 -6.505 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.286 -1.585 -7.911 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.570 -1.279 -6.310 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.620 -3.001 -4.790 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.868 -3.076 -4.483 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.764 -4.557 -4.896 1.00 0.10 H new ATOM 1528 N GLY A 102 5.241 -6.315 -6.845 1.00 0.11 N ATOM 1529 CA GLY A 102 5.065 -7.600 -6.199 1.00 0.16 C ATOM 1530 C GLY A 102 6.347 -8.077 -5.547 1.00 0.23 C ATOM 1531 O GLY A 102 7.325 -7.334 -5.492 1.00 0.49 O ATOM 0 H GLY A 102 5.661 -6.355 -7.774 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.280 -7.525 -5.447 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.734 -8.335 -6.933 1.00 0.16 H new