USER MOD reduce.3.24.130724 H: found=0, std=0, add=696, rem=0, adj=24 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= -1.59 K(o=-2.5,f=-10!) USER MOD Set 1.2: A 97 THR OG1 : rot -176:sc= -0.889 USER MOD Set 2.1: A 24 SER OG : rot -117:sc= 2.19 USER MOD Set 2.2: A 28 TYR OH : rot 175:sc= 0.869 USER MOD Set 2.3: A 81 ASN : amide:sc= -2.93! C(o=4.6!,f=-3.2!) USER MOD Set 2.4: A 83 TYR OH : rot 7:sc= 1.54 USER MOD Set 2.5: A 89 TYR OH : rot -179:sc= 0.732 USER MOD Set 2.6: A 92 THR OG1 : rot -47:sc= 2.21 USER MOD Set 3.1: A 20 GLN : amide:sc= -0.606 K(o=-0.61,f=-1.3) USER MOD Set 3.2: A 88 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 75 ASN : amide:sc= -2.04 K(o=-2.8,f=-0.67) USER MOD Set 4.2: A 77 ASN : amide:sc= -0.762 K(o=-2.8,f=-1.8!) USER MOD Set 5.1: A 29 ASN : amide:sc= -16! C(o=-20!,f=-21!) USER MOD Set 5.2: A 72 ASN : amide:sc= -3.65! C(o=-20!,f=-21!) USER MOD Single : A 9 ASN : amide:sc= 0.36 K(o=0.36,f=-6.6!) USER MOD Single : A 10 MET CE :methyl -156:sc= -0.147 (180deg=-0.457) USER MOD Single : A 13 SER OG : rot 32:sc= 0.23 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0106 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.202 K(o=-0.2,f=-0.86) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -37:sc= 0.00344 USER MOD Single : A 37 ASN : amide:sc= -0.379 X(o=-0.38,f=-0.036) USER MOD Single : A 38 ASN : amide:sc= 0.854 K(o=0.85,f=-4.4!) USER MOD Single : A 39 SER OG : rot -91:sc= 0.0627 USER MOD Single : A 50 GLN : amide:sc= -1.5 K(o=-1.5,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -76:sc= -0.724! USER MOD Single : A 57 SER OG : rot 90:sc= 0.594 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= 0.278 X(o=0.28,f=0) USER MOD Single : A 66 TYR OH : rot 8:sc= 0.648 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 TYR OH : rot 41:sc= -0.493! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -85:sc= -2.85! USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 8 -9.706 5.949 -0.464 1.00 0.30 N ATOM 107 CA VAL A 8 -8.269 6.040 -0.177 1.00 0.24 C ATOM 108 C VAL A 8 -7.954 6.009 1.322 1.00 0.19 C ATOM 109 O VAL A 8 -7.859 7.055 1.968 1.00 0.28 O ATOM 110 CB VAL A 8 -7.639 7.311 -0.768 1.00 0.32 C ATOM 111 CG1 VAL A 8 -6.130 7.301 -0.559 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.988 7.459 -2.243 1.00 0.45 C ATOM 0 HA VAL A 8 -7.838 5.157 -0.649 1.00 0.24 H new ATOM 0 HB VAL A 8 -8.051 8.174 -0.245 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -5.698 8.208 -0.983 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.911 7.259 0.508 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.700 6.429 -1.052 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -7.530 8.366 -2.636 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -7.614 6.596 -2.794 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -9.070 7.521 -2.356 1.00 0.45 H new ATOM 122 N ASN A 9 -7.782 4.821 1.867 1.00 0.15 N ATOM 123 CA ASN A 9 -7.410 4.680 3.260 1.00 0.22 C ATOM 124 C ASN A 9 -6.819 3.295 3.517 1.00 0.16 C ATOM 125 O ASN A 9 -6.415 2.622 2.576 1.00 0.15 O ATOM 126 CB ASN A 9 -8.614 4.961 4.162 1.00 0.41 C ATOM 127 CG ASN A 9 -9.769 4.006 3.970 1.00 0.42 C ATOM 128 OD1 ASN A 9 -9.942 3.066 4.736 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.565 4.231 2.946 1.00 0.96 N ATOM 0 H ASN A 9 -7.894 3.940 1.366 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.640 5.414 3.499 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.292 4.919 5.202 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -8.963 5.977 3.977 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -11.357 3.612 2.770 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -10.390 5.024 2.329 1.00 0.96 H new ATOM 136 N MET A 10 -6.733 2.884 4.775 1.00 0.15 N ATOM 137 CA MET A 10 -6.151 1.584 5.110 1.00 0.12 C ATOM 138 C MET A 10 -7.196 0.475 5.130 1.00 0.08 C ATOM 139 O MET A 10 -6.875 -0.708 5.129 1.00 0.09 O ATOM 140 CB MET A 10 -5.395 1.668 6.427 1.00 0.18 C ATOM 141 CG MET A 10 -4.078 2.416 6.298 1.00 0.39 C ATOM 142 SD MET A 10 -4.271 4.186 6.024 1.00 0.89 S ATOM 143 CE MET A 10 -2.661 4.570 5.343 1.00 0.24 C ATOM 0 H MET A 10 -7.055 3.425 5.578 1.00 0.15 H new ATOM 0 HA MET A 10 -5.442 1.323 4.324 1.00 0.12 H new ATOM 0 HB2 MET A 10 -6.020 2.165 7.169 1.00 0.18 H new ATOM 0 HB3 MET A 10 -5.202 0.661 6.796 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.492 2.260 7.204 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.508 1.990 5.472 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.439 5.624 5.507 1.00 0.24 H new ATOM 0 HE2 MET A 10 -1.903 3.959 5.833 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.659 4.361 4.273 1.00 0.24 H new ATOM 153 N GLY A 11 -8.430 0.914 5.131 1.00 0.10 N ATOM 154 CA GLY A 11 -9.634 0.089 5.007 1.00 0.10 C ATOM 155 C GLY A 11 -9.907 -0.875 6.146 1.00 0.08 C ATOM 156 O GLY A 11 -11.061 -1.036 6.541 1.00 0.10 O ATOM 0 H GLY A 11 -8.647 1.907 5.222 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.494 0.751 4.905 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.562 -0.484 4.083 1.00 0.10 H new ATOM 160 N LEU A 12 -8.885 -1.474 6.711 1.00 0.07 N ATOM 161 CA LEU A 12 -9.014 -2.203 7.947 1.00 0.07 C ATOM 162 C LEU A 12 -8.061 -1.636 8.963 1.00 0.08 C ATOM 163 O LEU A 12 -7.223 -0.791 8.645 1.00 0.09 O ATOM 164 CB LEU A 12 -8.767 -3.693 7.760 1.00 0.08 C ATOM 165 CG LEU A 12 -9.655 -4.412 6.742 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.314 -5.883 6.706 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.141 -4.238 7.028 1.00 0.11 C ATOM 0 H LEU A 12 -7.941 -1.469 6.325 1.00 0.07 H new ATOM 0 HA LEU A 12 -10.039 -2.092 8.300 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.727 -3.831 7.463 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.891 -4.183 8.726 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.457 -3.956 5.772 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.951 -6.386 5.979 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.269 -6.007 6.421 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.475 -6.318 7.692 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.721 -4.769 6.274 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.371 -4.641 8.014 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.395 -3.178 7.001 1.00 0.11 H new ATOM 179 N SER A 13 -8.187 -2.100 10.175 1.00 0.10 N ATOM 180 CA SER A 13 -7.307 -1.709 11.222 1.00 0.12 C ATOM 181 C SER A 13 -6.176 -2.720 11.363 1.00 0.13 C ATOM 182 O SER A 13 -6.415 -3.907 11.580 1.00 0.16 O ATOM 183 CB SER A 13 -8.130 -1.601 12.490 1.00 0.15 C ATOM 184 OG SER A 13 -8.784 -2.823 12.791 1.00 1.20 O ATOM 0 H SER A 13 -8.909 -2.763 10.458 1.00 0.10 H new ATOM 0 HA SER A 13 -6.842 -0.747 11.008 1.00 0.12 H new ATOM 0 HB2 SER A 13 -7.484 -1.318 13.321 1.00 0.15 H new ATOM 0 HB3 SER A 13 -8.870 -0.809 12.378 1.00 0.15 H new ATOM 0 HG SER A 13 -8.235 -3.573 12.480 1.00 1.20 H new ATOM 190 N SER A 14 -4.944 -2.254 11.224 1.00 0.13 N ATOM 191 CA SER A 14 -3.784 -3.114 11.393 1.00 0.14 C ATOM 192 C SER A 14 -3.468 -3.284 12.881 1.00 0.17 C ATOM 193 O SER A 14 -2.339 -3.581 13.268 1.00 0.19 O ATOM 194 CB SER A 14 -2.587 -2.537 10.631 1.00 0.16 C ATOM 195 OG SER A 14 -2.387 -1.169 10.954 1.00 0.20 O ATOM 0 H SER A 14 -4.722 -1.285 10.995 1.00 0.13 H new ATOM 0 HA SER A 14 -4.002 -4.099 10.981 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.689 -3.106 10.873 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.751 -2.640 9.558 1.00 0.16 H new ATOM 0 HG SER A 14 -1.616 -0.825 10.456 1.00 0.20 H new ATOM 201 N ALA A 15 -4.488 -3.094 13.704 1.00 0.21 N ATOM 202 CA ALA A 15 -4.374 -3.265 15.137 1.00 0.26 C ATOM 203 C ALA A 15 -4.626 -4.720 15.525 1.00 0.28 C ATOM 204 O ALA A 15 -5.732 -5.235 15.352 1.00 0.35 O ATOM 205 CB ALA A 15 -5.357 -2.343 15.839 1.00 0.32 C ATOM 0 H ALA A 15 -5.419 -2.816 13.392 1.00 0.21 H new ATOM 0 HA ALA A 15 -3.362 -3.006 15.448 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -5.270 -2.472 16.918 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -5.135 -1.308 15.579 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -6.372 -2.586 15.525 1.00 0.32 H new ATOM 211 N GLY A 16 -3.587 -5.385 16.015 1.00 0.27 N ATOM 212 CA GLY A 16 -3.714 -6.771 16.432 1.00 0.31 C ATOM 213 C GLY A 16 -3.469 -7.741 15.295 1.00 0.26 C ATOM 214 O GLY A 16 -3.350 -8.950 15.506 1.00 0.31 O ATOM 0 H GLY A 16 -2.655 -4.988 16.132 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -3.006 -6.972 17.236 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -4.712 -6.936 16.838 1.00 0.31 H new ATOM 218 N VAL A 17 -3.388 -7.205 14.089 1.00 0.19 N ATOM 219 CA VAL A 17 -3.209 -8.004 12.897 1.00 0.15 C ATOM 220 C VAL A 17 -1.800 -8.535 12.784 1.00 0.15 C ATOM 221 O VAL A 17 -0.837 -7.909 13.230 1.00 0.18 O ATOM 222 CB VAL A 17 -3.544 -7.184 11.638 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.512 -6.102 11.406 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.639 -8.080 10.432 1.00 0.11 C ATOM 0 H VAL A 17 -3.445 -6.202 13.913 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.892 -8.850 12.976 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.511 -6.707 11.796 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.772 -5.537 10.511 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.489 -5.431 12.265 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.530 -6.557 11.275 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.876 -7.482 9.552 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.686 -8.587 10.280 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.423 -8.821 10.590 1.00 0.11 H new ATOM 234 N ALA A 18 -1.694 -9.701 12.191 1.00 0.14 N ATOM 235 CA ALA A 18 -0.414 -10.291 11.936 1.00 0.14 C ATOM 236 C ALA A 18 0.058 -9.914 10.544 1.00 0.13 C ATOM 237 O ALA A 18 0.071 -10.725 9.616 1.00 0.13 O ATOM 238 CB ALA A 18 -0.498 -11.791 12.108 1.00 0.16 C ATOM 0 H ALA A 18 -2.489 -10.258 11.877 1.00 0.14 H new ATOM 0 HA ALA A 18 0.316 -9.912 12.651 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.478 -12.235 11.913 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.805 -12.024 13.128 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.228 -12.197 11.408 1.00 0.16 H new ATOM 244 N VAL A 19 0.482 -8.675 10.433 1.00 0.12 N ATOM 245 CA VAL A 19 0.873 -8.102 9.156 1.00 0.11 C ATOM 246 C VAL A 19 2.330 -8.380 8.821 1.00 0.11 C ATOM 247 O VAL A 19 3.220 -8.231 9.662 1.00 0.12 O ATOM 248 CB VAL A 19 0.576 -6.585 9.114 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.803 -5.957 10.467 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.418 -5.887 8.065 1.00 0.11 C ATOM 0 H VAL A 19 0.567 -8.034 11.222 1.00 0.12 H new ATOM 0 HA VAL A 19 0.271 -8.592 8.391 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.473 -6.463 8.843 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.588 -4.890 10.413 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.145 -6.424 11.200 1.00 0.12 H new ATOM 0 HG13 VAL A 19 1.841 -6.103 10.767 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.185 -4.822 8.061 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.474 -6.027 8.294 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.201 -6.309 7.084 1.00 0.11 H new ATOM 260 N GLN A 20 2.559 -8.801 7.580 1.00 0.09 N ATOM 261 CA GLN A 20 3.895 -9.101 7.127 1.00 0.10 C ATOM 262 C GLN A 20 4.616 -7.832 6.714 1.00 0.10 C ATOM 263 O GLN A 20 4.468 -7.354 5.593 1.00 0.11 O ATOM 264 CB GLN A 20 3.841 -10.057 5.942 1.00 0.11 C ATOM 265 CG GLN A 20 3.020 -11.305 6.192 1.00 0.13 C ATOM 266 CD GLN A 20 3.112 -12.304 5.062 1.00 0.24 C ATOM 267 OE1 GLN A 20 4.117 -12.376 4.354 1.00 0.66 O ATOM 268 NE2 GLN A 20 2.063 -13.084 4.896 1.00 0.48 N ATOM 0 H GLN A 20 1.832 -8.939 6.878 1.00 0.09 H new ATOM 0 HA GLN A 20 4.438 -9.567 7.949 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.428 -9.530 5.082 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.857 -10.350 5.679 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.356 -11.776 7.116 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.977 -11.025 6.339 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.253 -12.987 5.508 1.00 0.48 H new ATOM 0 HE22 GLN A 20 2.061 -13.785 4.155 1.00 0.48 H new ATOM 277 N ARG A 21 5.466 -7.343 7.588 1.00 0.10 N ATOM 278 CA ARG A 21 6.220 -6.136 7.318 1.00 0.12 C ATOM 279 C ARG A 21 7.539 -6.479 6.648 1.00 0.14 C ATOM 280 O ARG A 21 7.988 -5.780 5.742 1.00 0.16 O ATOM 281 CB ARG A 21 6.473 -5.393 8.623 1.00 0.13 C ATOM 282 CG ARG A 21 5.252 -5.342 9.522 1.00 0.16 C ATOM 283 CD ARG A 21 4.872 -3.912 9.853 1.00 0.33 C ATOM 284 NE ARG A 21 3.747 -3.839 10.786 1.00 0.40 N ATOM 285 CZ ARG A 21 2.808 -2.892 10.754 1.00 0.58 C ATOM 286 NH1 ARG A 21 2.802 -1.989 9.779 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 1.856 -2.869 11.681 1.00 0.62 N ATOM 0 H ARG A 21 5.654 -7.764 8.498 1.00 0.10 H new ATOM 0 HA ARG A 21 5.646 -5.498 6.646 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.291 -5.876 9.157 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.795 -4.376 8.399 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.415 -5.839 9.031 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.452 -5.890 10.443 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.732 -3.400 10.284 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.614 -3.385 8.934 1.00 0.33 H new ATOM 0 HE ARG A 21 3.676 -4.558 11.506 1.00 0.40 H new ATOM 0 HH11 ARG A 21 3.517 -2.019 9.052 1.00 0.84 H new ATOM 0 HH12 ARG A 21 2.083 -1.266 9.758 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.843 -3.575 12.417 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.138 -2.145 11.657 1.00 0.62 H new ATOM 301 N SER A 22 8.139 -7.575 7.089 1.00 0.18 N ATOM 302 CA SER A 22 9.404 -8.039 6.539 1.00 0.21 C ATOM 303 C SER A 22 9.246 -8.496 5.090 1.00 0.19 C ATOM 304 O SER A 22 10.226 -8.674 4.365 1.00 0.28 O ATOM 305 CB SER A 22 9.932 -9.185 7.384 1.00 0.28 C ATOM 306 OG SER A 22 10.022 -8.812 8.748 1.00 0.89 O ATOM 0 H SER A 22 7.766 -8.164 7.833 1.00 0.18 H new ATOM 0 HA SER A 22 10.110 -7.209 6.555 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.275 -10.049 7.282 1.00 0.28 H new ATOM 0 HB3 SER A 22 10.914 -9.487 7.020 1.00 0.28 H new ATOM 0 HG SER A 22 10.363 -9.567 9.272 1.00 0.89 H new ATOM 312 N ALA A 23 8.004 -8.678 4.676 1.00 0.14 N ATOM 313 CA ALA A 23 7.703 -9.136 3.332 1.00 0.14 C ATOM 314 C ALA A 23 7.585 -7.959 2.371 1.00 0.13 C ATOM 315 O ALA A 23 7.315 -8.137 1.185 1.00 0.17 O ATOM 316 CB ALA A 23 6.421 -9.952 3.344 1.00 0.17 C ATOM 0 H ALA A 23 7.182 -8.514 5.257 1.00 0.14 H new ATOM 0 HA ALA A 23 8.521 -9.767 2.984 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.198 -10.294 2.333 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.544 -10.814 4.000 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.600 -9.334 3.707 1.00 0.17 H new ATOM 322 N SER A 24 7.810 -6.761 2.890 1.00 0.14 N ATOM 323 CA SER A 24 7.668 -5.545 2.106 1.00 0.15 C ATOM 324 C SER A 24 8.782 -5.407 1.077 1.00 0.15 C ATOM 325 O SER A 24 9.946 -5.696 1.354 1.00 0.26 O ATOM 326 CB SER A 24 7.650 -4.331 3.033 1.00 0.17 C ATOM 327 OG SER A 24 7.532 -3.125 2.301 1.00 0.21 O ATOM 0 H SER A 24 8.094 -6.606 3.857 1.00 0.14 H new ATOM 0 HA SER A 24 6.725 -5.601 1.563 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.818 -4.417 3.732 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.564 -4.311 3.626 1.00 0.17 H new ATOM 0 HG SER A 24 8.331 -2.576 2.444 1.00 0.21 H new ATOM 333 N ARG A 25 8.400 -4.967 -0.116 1.00 0.12 N ATOM 334 CA ARG A 25 9.331 -4.764 -1.208 1.00 0.12 C ATOM 335 C ARG A 25 10.026 -3.419 -1.105 1.00 0.13 C ATOM 336 O ARG A 25 10.999 -3.152 -1.814 1.00 0.18 O ATOM 337 CB ARG A 25 8.592 -4.879 -2.533 1.00 0.17 C ATOM 338 CG ARG A 25 8.788 -6.230 -3.183 1.00 0.27 C ATOM 339 CD ARG A 25 10.207 -6.375 -3.695 1.00 0.41 C ATOM 340 NE ARG A 25 10.532 -7.733 -4.117 1.00 1.10 N ATOM 341 CZ ARG A 25 11.346 -8.548 -3.449 1.00 1.31 C ATOM 342 NH1 ARG A 25 11.830 -8.199 -2.266 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 11.668 -9.721 -3.967 1.00 2.10 N ATOM 0 H ARG A 25 7.433 -4.742 -0.349 1.00 0.12 H new ATOM 0 HA ARG A 25 10.100 -5.534 -1.151 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.528 -4.708 -2.369 1.00 0.17 H new ATOM 0 HB3 ARG A 25 8.940 -4.099 -3.210 1.00 0.17 H new ATOM 0 HG2 ARG A 25 8.573 -7.020 -2.464 1.00 0.27 H new ATOM 0 HG3 ARG A 25 8.084 -6.349 -4.007 1.00 0.27 H new ATOM 0 HD2 ARG A 25 10.354 -5.696 -4.535 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.901 -6.069 -2.912 1.00 0.41 H new ATOM 0 HE ARG A 25 10.109 -8.080 -4.978 1.00 1.10 H new ATOM 0 HH11 ARG A 25 11.580 -7.298 -1.858 1.00 1.30 H new ATOM 0 HH12 ARG A 25 12.453 -8.831 -1.763 1.00 1.30 H new ATOM 0 HH21 ARG A 25 11.293 -9.998 -4.874 1.00 2.10 H new ATOM 0 HH22 ARG A 25 12.291 -10.349 -3.459 1.00 2.10 H new ATOM 357 N VAL A 26 9.522 -2.574 -0.226 1.00 0.12 N ATOM 358 CA VAL A 26 10.093 -1.258 -0.024 1.00 0.12 C ATOM 359 C VAL A 26 10.321 -1.030 1.465 1.00 0.13 C ATOM 360 O VAL A 26 9.605 -1.583 2.296 1.00 0.13 O ATOM 361 CB VAL A 26 9.182 -0.160 -0.614 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.809 1.212 -0.461 1.00 0.11 C ATOM 363 CG2 VAL A 26 8.891 -0.444 -2.081 1.00 0.12 C ATOM 0 H VAL A 26 8.714 -2.778 0.362 1.00 0.12 H new ATOM 0 HA VAL A 26 11.048 -1.204 -0.546 1.00 0.12 H new ATOM 0 HB VAL A 26 8.244 -0.168 -0.059 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.145 1.965 -0.885 1.00 0.11 H new ATOM 0 HG12 VAL A 26 9.968 1.423 0.596 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.765 1.235 -0.984 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.248 0.339 -2.483 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.827 -0.467 -2.640 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.390 -1.408 -2.173 1.00 0.12 H new ATOM 373 N ALA A 27 11.333 -0.244 1.804 1.00 0.13 N ATOM 374 CA ALA A 27 11.727 -0.079 3.193 1.00 0.13 C ATOM 375 C ALA A 27 10.687 0.653 4.024 1.00 0.12 C ATOM 376 O ALA A 27 10.197 1.710 3.663 1.00 0.11 O ATOM 377 CB ALA A 27 13.054 0.631 3.308 1.00 0.14 C ATOM 0 H ALA A 27 11.894 0.287 1.138 1.00 0.13 H new ATOM 0 HA ALA A 27 11.819 -1.089 3.593 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.319 0.738 4.360 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.823 0.051 2.797 1.00 0.14 H new ATOM 0 HB3 ALA A 27 12.980 1.617 2.850 1.00 0.14 H new ATOM 383 N TYR A 28 10.422 0.067 5.160 1.00 0.13 N ATOM 384 CA TYR A 28 9.523 0.554 6.184 1.00 0.13 C ATOM 385 C TYR A 28 10.050 1.788 6.902 1.00 0.13 C ATOM 386 O TYR A 28 10.045 1.826 8.133 1.00 0.16 O ATOM 387 CB TYR A 28 9.194 -0.549 7.171 1.00 0.15 C ATOM 388 CG TYR A 28 7.754 -0.994 7.089 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.748 -0.255 7.699 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.398 -2.144 6.401 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.428 -0.652 7.629 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.079 -2.545 6.325 1.00 0.14 C ATOM 393 CZ TYR A 28 5.100 -1.794 6.942 1.00 0.14 C ATOM 394 OH TYR A 28 3.788 -2.194 6.884 1.00 0.16 O ATOM 0 H TYR A 28 10.854 -0.821 5.416 1.00 0.13 H new ATOM 0 HA TYR A 28 8.608 0.863 5.678 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.845 -1.403 6.985 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.405 -0.201 8.182 1.00 0.15 H new ATOM 0 HD1 TYR A 28 7.003 0.646 8.237 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.163 -2.734 5.918 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.658 -0.068 8.112 1.00 0.14 H new ATOM 0 HE2 TYR A 28 5.815 -3.442 5.785 1.00 0.14 H new ATOM 0 HH TYR A 28 3.708 -2.969 6.290 1.00 0.16 H new ATOM 404 N ASN A 29 10.550 2.772 6.163 1.00 0.13 N ATOM 405 CA ASN A 29 11.452 3.772 6.737 1.00 0.15 C ATOM 406 C ASN A 29 10.708 4.666 7.723 1.00 0.15 C ATOM 407 O ASN A 29 10.036 5.623 7.372 1.00 0.14 O ATOM 408 CB ASN A 29 12.097 4.654 5.634 1.00 0.15 C ATOM 409 CG ASN A 29 11.131 5.289 4.639 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.544 5.777 3.590 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.851 5.297 4.949 1.00 0.12 N ATOM 0 H ASN A 29 10.350 2.901 5.171 1.00 0.13 H new ATOM 0 HA ASN A 29 12.241 3.232 7.260 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.665 5.449 6.117 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.811 4.044 5.080 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.174 5.716 4.311 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.536 4.884 5.827 1.00 0.12 H new ATOM 418 N GLN A 30 10.856 4.338 8.995 1.00 0.18 N ATOM 419 CA GLN A 30 10.079 4.973 10.041 1.00 0.19 C ATOM 420 C GLN A 30 10.386 6.465 10.128 1.00 0.21 C ATOM 421 O GLN A 30 9.680 7.214 10.792 1.00 0.24 O ATOM 422 CB GLN A 30 10.333 4.293 11.384 1.00 0.23 C ATOM 423 CG GLN A 30 9.272 4.612 12.411 1.00 0.26 C ATOM 424 CD GLN A 30 7.921 4.053 12.046 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.805 3.001 11.421 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.894 4.779 12.424 1.00 0.29 N ATOM 0 H GLN A 30 11.512 3.631 9.328 1.00 0.18 H new ATOM 0 HA GLN A 30 9.024 4.863 9.790 1.00 0.19 H new ATOM 0 HB2 GLN A 30 10.377 3.214 11.237 1.00 0.23 H new ATOM 0 HB3 GLN A 30 11.306 4.603 11.765 1.00 0.23 H new ATOM 0 HG2 GLN A 30 9.577 4.212 13.378 1.00 0.26 H new ATOM 0 HG3 GLN A 30 9.195 5.693 12.523 1.00 0.26 H new ATOM 0 HE21 GLN A 30 7.045 5.645 12.941 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.946 4.477 12.200 1.00 0.29 H new ATOM 435 N SER A 31 11.425 6.891 9.433 1.00 0.20 N ATOM 436 CA SER A 31 11.776 8.297 9.368 1.00 0.21 C ATOM 437 C SER A 31 10.909 9.008 8.329 1.00 0.21 C ATOM 438 O SER A 31 10.532 10.161 8.518 1.00 0.30 O ATOM 439 CB SER A 31 13.261 8.459 9.036 1.00 0.23 C ATOM 440 OG SER A 31 13.676 9.809 9.146 1.00 1.11 O ATOM 0 H SER A 31 12.044 6.278 8.902 1.00 0.20 H new ATOM 0 HA SER A 31 11.592 8.752 10.341 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.854 7.839 9.708 1.00 0.23 H new ATOM 0 HB3 SER A 31 13.449 8.101 8.024 1.00 0.23 H new ATOM 0 HG SER A 31 14.629 9.877 8.929 1.00 1.11 H new ATOM 446 N ALA A 32 10.574 8.313 7.242 1.00 0.15 N ATOM 447 CA ALA A 32 9.662 8.864 6.243 1.00 0.14 C ATOM 448 C ALA A 32 8.240 8.592 6.674 1.00 0.14 C ATOM 449 O ALA A 32 7.322 9.352 6.377 1.00 0.15 O ATOM 450 CB ALA A 32 9.914 8.271 4.860 1.00 0.12 C ATOM 0 H ALA A 32 10.918 7.376 7.033 1.00 0.15 H new ATOM 0 HA ALA A 32 9.834 9.938 6.172 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.216 8.706 4.145 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.935 8.492 4.550 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.771 7.191 4.896 1.00 0.12 H new ATOM 456 N ILE A 33 8.082 7.497 7.397 1.00 0.14 N ATOM 457 CA ILE A 33 6.794 7.103 7.936 1.00 0.16 C ATOM 458 C ILE A 33 6.333 8.105 8.979 1.00 0.19 C ATOM 459 O ILE A 33 5.173 8.511 9.011 1.00 0.22 O ATOM 460 CB ILE A 33 6.872 5.722 8.589 1.00 0.16 C ATOM 461 CG1 ILE A 33 7.164 4.649 7.546 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.601 5.413 9.341 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.370 3.278 8.144 1.00 0.15 C ATOM 0 H ILE A 33 8.843 6.857 7.626 1.00 0.14 H new ATOM 0 HA ILE A 33 6.086 7.071 7.108 1.00 0.16 H new ATOM 0 HB ILE A 33 7.693 5.729 9.306 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.338 4.608 6.836 1.00 0.14 H new ATOM 0 HG13 ILE A 33 8.054 4.931 6.984 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.679 4.426 9.797 1.00 0.20 H new ATOM 0 HG22 ILE A 33 5.447 6.161 10.119 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.757 5.428 8.651 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.574 2.561 7.349 1.00 0.15 H new ATOM 0 HD12 ILE A 33 8.214 3.305 8.833 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.471 2.977 8.682 1.00 0.15 H new ATOM 475 N ASP A 34 7.267 8.504 9.827 1.00 0.20 N ATOM 476 CA ASP A 34 6.999 9.471 10.868 1.00 0.24 C ATOM 477 C ASP A 34 6.907 10.850 10.245 1.00 0.25 C ATOM 478 O ASP A 34 6.360 11.794 10.816 1.00 0.29 O ATOM 479 CB ASP A 34 8.111 9.415 11.913 1.00 0.26 C ATOM 480 CG ASP A 34 8.022 10.514 12.950 1.00 0.78 C ATOM 481 OD1 ASP A 34 8.805 11.479 12.867 1.00 1.54 O ATOM 482 OD2 ASP A 34 7.148 10.427 13.838 1.00 1.41 O1- ATOM 0 H ASP A 34 8.229 8.165 9.810 1.00 0.20 H new ATOM 0 HA ASP A 34 6.054 9.245 11.363 1.00 0.24 H new ATOM 0 HB2 ASP A 34 8.078 8.449 12.416 1.00 0.26 H new ATOM 0 HB3 ASP A 34 9.075 9.479 11.409 1.00 0.26 H new ATOM 487 N ASP A 35 7.418 10.921 9.029 1.00 0.22 N ATOM 488 CA ASP A 35 7.413 12.130 8.234 1.00 0.24 C ATOM 489 C ASP A 35 6.116 12.205 7.432 1.00 0.24 C ATOM 490 O ASP A 35 6.027 12.913 6.431 1.00 0.25 O ATOM 491 CB ASP A 35 8.625 12.177 7.313 1.00 0.23 C ATOM 492 CG ASP A 35 8.937 13.578 6.836 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.835 13.829 5.615 1.00 0.49 O ATOM 494 OD2 ASP A 35 9.275 14.439 7.668 1.00 0.48 O1- ATOM 0 H ASP A 35 7.854 10.126 8.561 1.00 0.22 H new ATOM 0 HA ASP A 35 7.470 12.993 8.897 1.00 0.24 H new ATOM 0 HB2 ASP A 35 9.491 11.774 7.837 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.447 11.534 6.451 1.00 0.23 H new ATOM 499 N SER A 36 5.148 11.393 7.859 1.00 0.25 N ATOM 500 CA SER A 36 3.853 11.208 7.195 1.00 0.27 C ATOM 501 C SER A 36 3.173 12.524 6.779 1.00 0.30 C ATOM 502 O SER A 36 2.211 12.505 6.009 1.00 0.37 O ATOM 503 CB SER A 36 2.928 10.417 8.125 1.00 0.35 C ATOM 504 OG SER A 36 1.908 9.744 7.402 1.00 1.47 O ATOM 0 H SER A 36 5.245 10.828 8.702 1.00 0.25 H new ATOM 0 HA SER A 36 4.044 10.663 6.270 1.00 0.27 H new ATOM 0 HB2 SER A 36 3.513 9.691 8.690 1.00 0.35 H new ATOM 0 HB3 SER A 36 2.475 11.094 8.849 1.00 0.35 H new ATOM 0 HG SER A 36 1.607 10.308 6.659 1.00 1.47 H new ATOM 510 N ASN A 37 3.660 13.656 7.273 1.00 0.29 N ATOM 511 CA ASN A 37 3.134 14.952 6.856 1.00 0.31 C ATOM 512 C ASN A 37 3.494 15.251 5.398 1.00 0.30 C ATOM 513 O ASN A 37 2.971 16.197 4.803 1.00 0.34 O ATOM 514 CB ASN A 37 3.638 16.080 7.773 1.00 0.34 C ATOM 515 CG ASN A 37 5.072 16.540 7.499 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.394 17.710 7.697 1.00 0.97 O ATOM 517 ND2 ASN A 37 5.947 15.645 7.054 1.00 0.30 N ATOM 0 H ASN A 37 4.414 13.704 7.959 1.00 0.29 H new ATOM 0 HA ASN A 37 2.048 14.904 6.939 1.00 0.31 H new ATOM 0 HB2 ASN A 37 2.971 16.936 7.671 1.00 0.34 H new ATOM 0 HB3 ASN A 37 3.571 15.745 8.808 1.00 0.34 H new ATOM 0 HD21 ASN A 37 6.911 15.923 6.869 1.00 0.30 H new ATOM 0 HD22 ASN A 37 5.655 14.680 6.898 1.00 0.30 H new ATOM 524 N ASN A 38 4.391 14.444 4.832 1.00 0.26 N ATOM 525 CA ASN A 38 4.817 14.593 3.466 1.00 0.28 C ATOM 526 C ASN A 38 3.667 14.486 2.497 1.00 0.36 C ATOM 527 O ASN A 38 2.742 13.697 2.688 1.00 0.82 O ATOM 528 CB ASN A 38 5.818 13.507 3.129 1.00 0.21 C ATOM 529 CG ASN A 38 7.013 14.074 2.429 1.00 0.23 C ATOM 530 OD1 ASN A 38 7.045 14.199 1.206 1.00 0.25 O ATOM 531 ND2 ASN A 38 8.005 14.414 3.207 1.00 0.25 N ATOM 0 H ASN A 38 4.837 13.669 5.322 1.00 0.26 H new ATOM 0 HA ASN A 38 5.260 15.585 3.372 1.00 0.28 H new ATOM 0 HB2 ASN A 38 6.133 13.003 4.042 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.345 12.756 2.497 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.858 14.804 2.805 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.927 14.290 4.216 1.00 0.25 H new ATOM 538 N SER A 39 3.747 15.267 1.440 1.00 0.29 N ATOM 539 CA SER A 39 2.856 15.107 0.316 1.00 0.31 C ATOM 540 C SER A 39 3.208 13.833 -0.438 1.00 0.21 C ATOM 541 O SER A 39 2.498 13.431 -1.355 1.00 0.21 O ATOM 542 CB SER A 39 2.952 16.317 -0.602 1.00 0.43 C ATOM 543 OG SER A 39 4.289 16.786 -0.679 1.00 1.39 O ATOM 0 H SER A 39 4.425 16.022 1.338 1.00 0.29 H new ATOM 0 HA SER A 39 1.830 15.030 0.676 1.00 0.31 H new ATOM 0 HB2 SER A 39 2.597 16.053 -1.598 1.00 0.43 H new ATOM 0 HB3 SER A 39 2.304 17.112 -0.233 1.00 0.43 H new ATOM 0 HG SER A 39 4.438 17.465 0.012 1.00 1.39 H new ATOM 549 N ALA A 40 4.309 13.193 -0.026 1.00 0.15 N ATOM 550 CA ALA A 40 4.727 11.937 -0.605 1.00 0.12 C ATOM 551 C ALA A 40 3.720 10.855 -0.293 1.00 0.11 C ATOM 552 O ALA A 40 3.696 9.827 -0.935 1.00 0.14 O ATOM 553 CB ALA A 40 6.094 11.546 -0.078 1.00 0.10 C ATOM 0 H ALA A 40 4.922 13.538 0.713 1.00 0.15 H new ATOM 0 HA ALA A 40 4.789 12.056 -1.687 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.398 10.598 -0.522 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.819 12.317 -0.339 1.00 0.10 H new ATOM 0 HB3 ALA A 40 6.050 11.441 1.006 1.00 0.10 H new ATOM 559 N TRP A 41 2.886 11.104 0.698 1.00 0.10 N ATOM 560 CA TRP A 41 1.928 10.114 1.152 1.00 0.10 C ATOM 561 C TRP A 41 0.549 10.333 0.533 1.00 0.12 C ATOM 562 O TRP A 41 -0.365 9.522 0.707 1.00 0.15 O ATOM 563 CB TRP A 41 1.837 10.171 2.665 1.00 0.10 C ATOM 564 CG TRP A 41 3.117 9.814 3.361 1.00 0.10 C ATOM 565 CD1 TRP A 41 3.929 10.661 4.056 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.745 8.525 3.421 1.00 0.09 C ATOM 567 NE1 TRP A 41 4.993 9.973 4.576 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.908 8.667 4.195 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.438 7.265 2.907 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.757 7.603 4.470 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.283 6.210 3.180 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.431 6.386 3.961 1.00 0.12 C ATOM 0 H TRP A 41 2.853 11.988 1.206 1.00 0.10 H new ATOM 0 HA TRP A 41 2.273 9.130 0.834 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.539 11.176 2.964 1.00 0.10 H new ATOM 0 HB3 TRP A 41 1.051 9.493 2.998 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.758 11.720 4.179 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.731 10.374 5.155 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.553 7.118 2.305 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.646 7.738 5.068 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 4.055 5.231 2.784 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.070 5.539 4.163 1.00 0.12 H new ATOM 583 N ASP A 42 0.405 11.439 -0.173 1.00 0.11 N ATOM 584 CA ASP A 42 -0.835 11.769 -0.862 1.00 0.14 C ATOM 585 C ASP A 42 -0.872 11.080 -2.217 1.00 0.15 C ATOM 586 O ASP A 42 -0.164 11.473 -3.146 1.00 0.21 O ATOM 587 CB ASP A 42 -0.949 13.284 -1.039 1.00 0.21 C ATOM 588 CG ASP A 42 -2.209 13.704 -1.774 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.279 13.786 -1.135 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.134 13.986 -2.991 1.00 0.41 O1- ATOM 0 H ASP A 42 1.142 12.135 -0.287 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.678 11.421 -0.264 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -0.931 13.761 -0.059 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.079 13.647 -1.586 1.00 0.21 H new ATOM 595 N PHE A 43 -1.681 10.025 -2.305 1.00 0.11 N ATOM 596 CA PHE A 43 -1.813 9.258 -3.542 1.00 0.10 C ATOM 597 C PHE A 43 -2.303 10.143 -4.702 1.00 0.12 C ATOM 598 O PHE A 43 -1.578 10.386 -5.666 1.00 0.14 O ATOM 599 CB PHE A 43 -2.868 8.158 -3.399 1.00 0.09 C ATOM 600 CG PHE A 43 -2.605 7.064 -2.426 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.376 7.390 -1.107 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.584 5.738 -2.801 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.137 6.421 -0.175 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.337 4.755 -1.868 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.117 4.971 -0.695 1.00 0.06 C ATOM 0 H PHE A 43 -2.255 9.682 -1.534 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.824 8.847 -3.743 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.810 8.632 -3.123 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -3.014 7.705 -4.380 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.386 8.427 -0.806 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.762 5.468 -3.831 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.972 6.657 0.866 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.339 3.728 -2.202 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.909 4.154 -0.021 1.00 0.06 H new ATOM 615 N ALA A 44 -3.544 10.633 -4.548 1.00 0.13 N ATOM 616 CA ALA A 44 -4.240 11.493 -5.522 1.00 0.16 C ATOM 617 C ALA A 44 -5.743 11.497 -5.225 1.00 0.18 C ATOM 618 O ALA A 44 -6.199 12.147 -4.284 1.00 0.24 O ATOM 619 CB ALA A 44 -4.027 11.041 -6.964 1.00 0.16 C ATOM 0 H ALA A 44 -4.107 10.437 -3.720 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.819 12.493 -5.419 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.562 11.710 -7.638 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.963 11.064 -7.199 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.404 10.026 -7.086 1.00 0.16 H new ATOM 625 N ASP A 45 -6.499 10.748 -6.035 1.00 0.17 N ATOM 626 CA ASP A 45 -7.930 10.547 -5.828 1.00 0.20 C ATOM 627 C ASP A 45 -8.365 9.239 -6.451 1.00 0.16 C ATOM 628 O ASP A 45 -8.218 9.035 -7.652 1.00 0.19 O ATOM 629 CB ASP A 45 -8.727 11.657 -6.469 1.00 0.26 C ATOM 630 CG ASP A 45 -10.229 11.449 -6.356 1.00 1.04 C ATOM 631 OD1 ASP A 45 -10.831 10.885 -7.293 1.00 1.82 O ATOM 632 OD2 ASP A 45 -10.819 11.848 -5.326 1.00 1.18 O1- ATOM 0 H ASP A 45 -6.131 10.264 -6.854 1.00 0.17 H new ATOM 0 HA ASP A 45 -8.111 10.538 -4.753 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -8.461 12.605 -6.002 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -8.454 11.732 -7.522 1.00 0.26 H new ATOM 637 N GLY A 46 -8.897 8.359 -5.629 1.00 0.17 N ATOM 638 CA GLY A 46 -9.329 7.046 -6.100 1.00 0.16 C ATOM 639 C GLY A 46 -8.191 6.227 -6.682 1.00 0.12 C ATOM 640 O GLY A 46 -8.399 5.163 -7.250 1.00 0.16 O ATOM 0 H GLY A 46 -9.043 8.522 -4.633 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.779 6.498 -5.272 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.103 7.173 -6.857 1.00 0.16 H new ATOM 644 N VAL A 47 -6.988 6.730 -6.492 1.00 0.08 N ATOM 645 CA VAL A 47 -5.775 6.116 -6.987 1.00 0.06 C ATOM 646 C VAL A 47 -5.533 4.828 -6.239 1.00 0.05 C ATOM 647 O VAL A 47 -5.165 3.812 -6.811 1.00 0.06 O ATOM 648 CB VAL A 47 -4.600 7.089 -6.796 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.858 7.956 -5.592 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.278 6.350 -6.681 1.00 0.09 C ATOM 0 H VAL A 47 -6.824 7.596 -5.978 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.870 5.891 -8.049 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.524 7.727 -7.677 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -4.026 8.646 -5.456 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.778 8.522 -5.741 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.958 7.328 -4.706 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.470 7.069 -6.547 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.311 5.677 -5.824 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.103 5.773 -7.589 1.00 0.09 H new ATOM 660 N LEU A 48 -5.811 4.880 -4.955 1.00 0.06 N ATOM 661 CA LEU A 48 -5.674 3.740 -4.098 1.00 0.06 C ATOM 662 C LEU A 48 -6.799 2.784 -4.355 1.00 0.08 C ATOM 663 O LEU A 48 -6.614 1.581 -4.441 1.00 0.09 O ATOM 664 CB LEU A 48 -5.709 4.235 -2.679 1.00 0.08 C ATOM 665 CG LEU A 48 -5.716 3.162 -1.612 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.665 2.109 -1.924 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.498 3.791 -0.251 1.00 0.10 C ATOM 0 H LEU A 48 -6.139 5.721 -4.481 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.737 3.215 -4.286 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.844 4.878 -2.516 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.596 4.855 -2.551 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.685 2.664 -1.598 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.678 1.341 -1.150 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.882 1.654 -2.890 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.680 2.576 -1.955 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.504 3.014 0.514 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.537 4.306 -0.238 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.296 4.506 -0.049 1.00 0.10 H new ATOM 679 N GLU A 49 -7.948 3.366 -4.542 1.00 0.09 N ATOM 680 CA GLU A 49 -9.168 2.640 -4.794 1.00 0.12 C ATOM 681 C GLU A 49 -9.094 1.931 -6.120 1.00 0.12 C ATOM 682 O GLU A 49 -9.858 1.028 -6.397 1.00 0.15 O ATOM 683 CB GLU A 49 -10.292 3.633 -4.776 1.00 0.17 C ATOM 684 CG GLU A 49 -10.662 4.019 -3.367 1.00 0.30 C ATOM 685 CD GLU A 49 -11.957 3.382 -2.935 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.992 4.073 -2.962 1.00 1.32 O ATOM 687 OE2 GLU A 49 -11.947 2.182 -2.585 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.070 4.379 -4.524 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.328 1.877 -4.032 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -10.002 4.523 -5.335 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.161 3.210 -5.279 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -9.865 3.720 -2.687 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.749 5.103 -3.298 1.00 0.30 H new ATOM 694 N GLN A 50 -8.144 2.361 -6.911 1.00 0.10 N ATOM 695 CA GLN A 50 -7.845 1.759 -8.179 1.00 0.11 C ATOM 696 C GLN A 50 -7.076 0.502 -7.981 1.00 0.10 C ATOM 697 O GLN A 50 -7.442 -0.572 -8.450 1.00 0.12 O ATOM 698 CB GLN A 50 -6.991 2.704 -8.977 1.00 0.11 C ATOM 699 CG GLN A 50 -7.783 3.474 -10.002 1.00 0.14 C ATOM 700 CD GLN A 50 -7.875 2.727 -11.323 1.00 0.21 C ATOM 701 OE1 GLN A 50 -8.034 3.339 -12.379 1.00 0.37 O ATOM 702 NE2 GLN A 50 -7.728 1.401 -11.288 1.00 0.20 N ATOM 0 H GLN A 50 -7.546 3.156 -6.684 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.780 1.543 -8.697 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.501 3.404 -8.301 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.204 2.141 -9.479 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.786 3.662 -9.620 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.318 4.446 -10.166 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -7.598 0.926 -10.395 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -7.746 0.863 -12.154 1.00 0.20 H new ATOM 711 N ILE A 51 -5.993 0.676 -7.278 1.00 0.09 N ATOM 712 CA ILE A 51 -5.090 -0.387 -6.972 1.00 0.09 C ATOM 713 C ILE A 51 -5.808 -1.421 -6.144 1.00 0.11 C ATOM 714 O ILE A 51 -5.611 -2.616 -6.301 1.00 0.16 O ATOM 715 CB ILE A 51 -3.920 0.166 -6.177 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.400 1.429 -6.861 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.841 -0.888 -6.045 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.475 2.235 -5.998 1.00 0.06 C ATOM 0 H ILE A 51 -5.711 1.579 -6.896 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.726 -0.840 -7.894 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.242 0.432 -5.170 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.879 1.149 -7.777 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.247 2.050 -7.153 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -2.005 -0.484 -5.474 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.245 -1.760 -5.530 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.495 -1.181 -7.036 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.143 3.117 -6.545 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.999 2.544 -5.093 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.610 1.630 -5.727 1.00 0.06 H new ATOM 730 N LEU A 52 -6.667 -0.922 -5.281 1.00 0.09 N ATOM 731 CA LEU A 52 -7.483 -1.748 -4.424 1.00 0.10 C ATOM 732 C LEU A 52 -8.554 -2.448 -5.220 1.00 0.11 C ATOM 733 O LEU A 52 -8.793 -3.642 -5.044 1.00 0.13 O ATOM 734 CB LEU A 52 -8.125 -0.883 -3.363 1.00 0.10 C ATOM 735 CG LEU A 52 -7.173 -0.407 -2.294 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.825 0.686 -1.480 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.780 -1.579 -1.430 1.00 0.10 C ATOM 0 H LEU A 52 -6.818 0.079 -5.155 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.850 -2.503 -3.957 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.578 -0.015 -3.843 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -8.932 -1.444 -2.892 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.272 0.008 -2.747 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.134 1.027 -0.709 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.082 1.521 -2.132 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.730 0.300 -1.011 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.092 -1.244 -0.654 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.670 -2.004 -0.967 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.294 -2.337 -2.044 1.00 0.10 H new ATOM 749 N ALA A 53 -9.184 -1.691 -6.104 1.00 0.12 N ATOM 750 CA ALA A 53 -10.191 -2.240 -7.002 1.00 0.14 C ATOM 751 C ALA A 53 -9.562 -3.366 -7.783 1.00 0.15 C ATOM 752 O ALA A 53 -10.159 -4.418 -8.010 1.00 0.18 O ATOM 753 CB ALA A 53 -10.713 -1.169 -7.944 1.00 0.16 C ATOM 0 H ALA A 53 -9.016 -0.692 -6.220 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.038 -2.611 -6.424 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.464 -1.601 -8.606 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.161 -0.362 -7.365 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -9.889 -0.775 -8.539 1.00 0.16 H new ATOM 759 N THR A 54 -8.322 -3.124 -8.147 1.00 0.15 N ATOM 760 CA THR A 54 -7.495 -4.099 -8.776 1.00 0.16 C ATOM 761 C THR A 54 -7.214 -5.252 -7.816 1.00 0.15 C ATOM 762 O THR A 54 -7.516 -6.390 -8.134 1.00 0.17 O ATOM 763 CB THR A 54 -6.199 -3.417 -9.251 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.421 -2.789 -10.518 1.00 0.24 O ATOM 765 CG2 THR A 54 -5.022 -4.384 -9.340 1.00 0.24 C ATOM 0 H THR A 54 -7.863 -2.224 -8.006 1.00 0.15 H new ATOM 0 HA THR A 54 -8.002 -4.522 -9.643 1.00 0.16 H new ATOM 0 HB THR A 54 -5.934 -2.668 -8.505 1.00 0.18 H new ATOM 0 HG1 THR A 54 -5.595 -2.354 -10.817 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.136 -3.848 -9.680 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.831 -4.816 -8.358 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.258 -5.180 -10.046 1.00 0.24 H new ATOM 773 N SER A 55 -6.697 -4.940 -6.624 1.00 0.13 N ATOM 774 CA SER A 55 -6.332 -5.944 -5.634 1.00 0.13 C ATOM 775 C SER A 55 -7.430 -6.991 -5.454 1.00 0.11 C ATOM 776 O SER A 55 -7.169 -8.190 -5.493 1.00 0.13 O ATOM 777 CB SER A 55 -6.045 -5.269 -4.300 1.00 0.18 C ATOM 778 OG SER A 55 -5.037 -4.291 -4.429 1.00 0.90 O ATOM 0 H SER A 55 -6.522 -3.981 -6.323 1.00 0.13 H new ATOM 0 HA SER A 55 -5.439 -6.456 -5.993 1.00 0.13 H new ATOM 0 HB2 SER A 55 -6.956 -4.808 -3.920 1.00 0.18 H new ATOM 0 HB3 SER A 55 -5.738 -6.017 -3.570 1.00 0.18 H new ATOM 0 HG SER A 55 -4.163 -4.729 -4.494 1.00 0.90 H new ATOM 784 N ARG A 56 -8.660 -6.529 -5.281 1.00 0.10 N ATOM 785 CA ARG A 56 -9.793 -7.419 -5.073 1.00 0.10 C ATOM 786 C ARG A 56 -10.053 -8.268 -6.316 1.00 0.12 C ATOM 787 O ARG A 56 -10.318 -9.463 -6.214 1.00 0.17 O ATOM 788 CB ARG A 56 -11.024 -6.592 -4.742 1.00 0.11 C ATOM 789 CG ARG A 56 -10.779 -5.532 -3.687 1.00 0.14 C ATOM 790 CD ARG A 56 -11.654 -4.322 -3.942 1.00 0.17 C ATOM 791 NE ARG A 56 -11.420 -3.232 -2.995 1.00 1.28 N ATOM 792 CZ ARG A 56 -11.795 -1.968 -3.204 1.00 1.63 C ATOM 793 NH1 ARG A 56 -12.414 -1.632 -4.329 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -11.568 -1.044 -2.276 1.00 2.73 N ATOM 0 H ARG A 56 -8.899 -5.537 -5.281 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.567 -8.091 -4.245 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.383 -6.111 -5.652 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.817 -7.257 -4.399 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -10.989 -5.939 -2.698 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.729 -5.238 -3.694 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.476 -3.960 -4.954 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -12.701 -4.621 -3.890 1.00 0.17 H new ATOM 0 HE ARG A 56 -10.941 -3.451 -2.122 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -12.605 -2.341 -5.037 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -12.699 -0.665 -4.485 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -11.107 -1.300 -1.403 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -11.855 -0.078 -2.437 1.00 2.73 H new ATOM 808 N SER A 57 -9.963 -7.649 -7.489 1.00 0.13 N ATOM 809 CA SER A 57 -10.157 -8.333 -8.739 1.00 0.17 C ATOM 810 C SER A 57 -9.026 -9.324 -9.021 1.00 0.18 C ATOM 811 O SER A 57 -9.233 -10.362 -9.647 1.00 0.22 O ATOM 812 CB SER A 57 -10.250 -7.284 -9.826 1.00 0.22 C ATOM 813 OG SER A 57 -11.409 -6.488 -9.647 1.00 0.55 O ATOM 0 H SER A 57 -9.752 -6.656 -7.587 1.00 0.13 H new ATOM 0 HA SER A 57 -11.074 -8.921 -8.701 1.00 0.17 H new ATOM 0 HB2 SER A 57 -9.361 -6.653 -9.808 1.00 0.22 H new ATOM 0 HB3 SER A 57 -10.279 -7.766 -10.803 1.00 0.22 H new ATOM 0 HG SER A 57 -11.192 -5.716 -9.083 1.00 0.55 H new ATOM 819 N ARG A 58 -7.837 -8.990 -8.543 1.00 0.18 N ATOM 820 CA ARG A 58 -6.667 -9.853 -8.659 1.00 0.21 C ATOM 821 C ARG A 58 -6.812 -11.061 -7.756 1.00 0.18 C ATOM 822 O ARG A 58 -6.295 -12.145 -8.033 1.00 0.22 O ATOM 823 CB ARG A 58 -5.450 -9.068 -8.224 1.00 0.24 C ATOM 824 CG ARG A 58 -5.253 -7.794 -9.006 1.00 0.27 C ATOM 825 CD ARG A 58 -4.276 -7.974 -10.143 1.00 0.37 C ATOM 826 NE ARG A 58 -4.496 -7.017 -11.225 1.00 1.25 N ATOM 827 CZ ARG A 58 -3.624 -6.787 -12.204 1.00 1.56 C ATOM 828 NH1 ARG A 58 -2.465 -7.437 -12.237 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -3.916 -5.909 -13.154 1.00 2.50 N ATOM 0 H ARG A 58 -7.654 -8.110 -8.061 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.567 -10.189 -9.691 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.541 -8.826 -7.165 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.564 -9.694 -8.333 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.212 -7.459 -9.402 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -4.893 -7.011 -8.339 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -3.259 -7.864 -9.765 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -4.362 -8.987 -10.535 1.00 0.37 H new ATOM 0 HE ARG A 58 -5.371 -6.493 -11.230 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -2.240 -8.116 -11.510 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -1.800 -7.257 -12.990 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -4.807 -5.412 -13.133 1.00 2.50 H new ATOM 0 HH22 ARG A 58 -3.250 -5.730 -13.906 1.00 2.50 H new ATOM 843 N GLY A 59 -7.518 -10.842 -6.666 1.00 0.14 N ATOM 844 CA GLY A 59 -7.735 -11.881 -5.681 1.00 0.15 C ATOM 845 C GLY A 59 -6.848 -11.691 -4.471 1.00 0.18 C ATOM 846 O GLY A 59 -6.588 -12.628 -3.715 1.00 0.24 O ATOM 0 H GLY A 59 -7.954 -9.948 -6.439 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.780 -11.878 -5.371 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.538 -12.855 -6.129 1.00 0.15 H new ATOM 850 N TYR A 60 -6.375 -10.465 -4.302 1.00 0.16 N ATOM 851 CA TYR A 60 -5.564 -10.092 -3.158 1.00 0.17 C ATOM 852 C TYR A 60 -6.450 -9.904 -1.936 1.00 0.15 C ATOM 853 O TYR A 60 -6.164 -10.416 -0.853 1.00 0.18 O ATOM 854 CB TYR A 60 -4.819 -8.793 -3.465 1.00 0.16 C ATOM 855 CG TYR A 60 -3.625 -8.957 -4.386 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.625 -8.357 -5.625 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.508 -9.696 -4.020 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.562 -8.475 -6.486 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.429 -9.826 -4.875 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.460 -9.211 -6.109 1.00 0.28 C ATOM 861 OH TYR A 60 -0.391 -9.337 -6.968 1.00 0.35 O ATOM 0 H TYR A 60 -6.544 -9.701 -4.957 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.842 -10.883 -2.953 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.516 -8.087 -3.916 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.481 -8.352 -2.527 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.485 -7.778 -5.928 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.481 -10.176 -3.053 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.590 -7.994 -7.453 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.567 -10.406 -4.578 1.00 0.51 H new ATOM 0 HH TYR A 60 0.303 -9.887 -6.548 1.00 0.35 H new ATOM 871 N ILE A 61 -7.534 -9.162 -2.128 1.00 0.12 N ATOM 872 CA ILE A 61 -8.437 -8.816 -1.056 1.00 0.12 C ATOM 873 C ILE A 61 -9.880 -8.847 -1.502 1.00 0.11 C ATOM 874 O ILE A 61 -10.216 -9.269 -2.608 1.00 0.11 O ATOM 875 CB ILE A 61 -8.182 -7.390 -0.585 1.00 0.10 C ATOM 876 CG1 ILE A 61 -8.012 -6.500 -1.815 1.00 0.09 C ATOM 877 CG2 ILE A 61 -6.970 -7.331 0.333 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.226 -5.035 -1.545 1.00 0.11 C ATOM 0 H ILE A 61 -7.805 -8.786 -3.037 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.261 -9.548 -0.267 1.00 0.12 H new ATOM 0 HB ILE A 61 -9.029 -7.030 -0.001 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -7.009 -6.642 -2.218 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.713 -6.823 -2.584 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.808 -6.303 0.656 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.143 -7.962 1.205 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.090 -7.686 -0.203 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -8.087 -4.471 -2.467 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.238 -4.878 -1.172 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.508 -4.694 -0.800 1.00 0.11 H new ATOM 890 N THR A 62 -10.706 -8.358 -0.612 1.00 0.12 N ATOM 891 CA THR A 62 -12.098 -8.113 -0.868 1.00 0.12 C ATOM 892 C THR A 62 -12.463 -6.732 -0.346 1.00 0.13 C ATOM 893 O THR A 62 -11.993 -6.340 0.716 1.00 0.13 O ATOM 894 CB THR A 62 -12.971 -9.170 -0.179 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.162 -10.305 -1.031 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.306 -8.587 0.254 1.00 0.16 C ATOM 0 H THR A 62 -10.418 -8.114 0.336 1.00 0.12 H new ATOM 0 HA THR A 62 -12.275 -8.167 -1.942 1.00 0.12 H new ATOM 0 HB THR A 62 -12.448 -9.501 0.718 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.720 -10.968 -0.573 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.901 -9.361 0.739 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.136 -7.769 0.954 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.840 -8.213 -0.619 1.00 0.16 H new ATOM 904 N GLY A 63 -13.277 -6.011 -1.109 1.00 0.15 N ATOM 905 CA GLY A 63 -13.790 -4.714 -0.697 1.00 0.17 C ATOM 906 C GLY A 63 -12.777 -3.856 0.037 1.00 0.17 C ATOM 907 O GLY A 63 -11.641 -3.678 -0.410 1.00 0.24 O ATOM 0 H GLY A 63 -13.598 -6.311 -2.029 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.137 -4.175 -1.579 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.657 -4.865 -0.054 1.00 0.17 H new ATOM 911 N ASP A 64 -13.185 -3.350 1.183 1.00 0.14 N ATOM 912 CA ASP A 64 -12.318 -2.538 2.015 1.00 0.14 C ATOM 913 C ASP A 64 -11.677 -3.384 3.102 1.00 0.11 C ATOM 914 O ASP A 64 -11.115 -2.864 4.059 1.00 0.13 O ATOM 915 CB ASP A 64 -13.100 -1.390 2.652 1.00 0.19 C ATOM 916 CG ASP A 64 -14.193 -1.852 3.603 1.00 1.30 C ATOM 917 OD1 ASP A 64 -14.455 -1.141 4.597 1.00 2.21 O ATOM 918 OD2 ASP A 64 -14.794 -2.925 3.368 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.121 -3.488 1.563 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.536 -2.122 1.380 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -12.407 -0.746 3.194 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -13.548 -0.785 1.864 1.00 0.19 H new ATOM 923 N GLN A 65 -11.754 -4.693 2.929 1.00 0.10 N ATOM 924 CA GLN A 65 -11.175 -5.648 3.850 1.00 0.10 C ATOM 925 C GLN A 65 -9.677 -5.774 3.640 1.00 0.08 C ATOM 926 O GLN A 65 -9.120 -6.853 3.704 1.00 0.09 O ATOM 927 CB GLN A 65 -11.830 -7.005 3.714 1.00 0.11 C ATOM 928 CG GLN A 65 -13.305 -6.924 3.402 1.00 0.16 C ATOM 929 CD GLN A 65 -14.177 -6.724 4.609 1.00 0.28 C ATOM 930 OE1 GLN A 65 -14.570 -7.679 5.282 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.526 -5.483 4.859 1.00 0.34 N ATOM 0 H GLN A 65 -12.227 -5.124 2.135 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.355 -5.275 4.858 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.329 -7.566 2.925 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.691 -7.563 4.640 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.474 -6.103 2.705 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.609 -7.840 2.895 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -14.174 -4.726 4.273 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -15.149 -5.276 5.640 1.00 0.34 H new ATOM 940 N TYR A 66 -9.051 -4.686 3.306 1.00 0.07 N ATOM 941 CA TYR A 66 -7.628 -4.681 3.068 1.00 0.06 C ATOM 942 C TYR A 66 -6.930 -3.981 4.202 1.00 0.05 C ATOM 943 O TYR A 66 -7.562 -3.285 4.984 1.00 0.05 O ATOM 944 CB TYR A 66 -7.301 -3.967 1.772 1.00 0.07 C ATOM 945 CG TYR A 66 -7.700 -2.509 1.762 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.765 -1.515 2.022 1.00 0.08 C ATOM 947 CD2 TYR A 66 -9.005 -2.128 1.493 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.124 -0.182 2.011 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.374 -0.798 1.485 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.436 0.171 1.744 1.00 0.09 C ATOM 951 OH TYR A 66 -8.810 1.496 1.726 1.00 0.11 O ATOM 0 H TYR A 66 -9.503 -3.779 3.190 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.288 -5.714 2.998 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.229 -4.042 1.587 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.803 -4.477 0.950 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.742 -1.789 2.236 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.747 -2.885 1.286 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.386 0.581 2.209 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.397 -0.520 1.276 1.00 0.09 H new ATOM 0 HH TYR A 66 -8.013 2.062 1.795 1.00 0.11 H new ATOM 961 N ILE A 67 -5.636 -4.147 4.281 1.00 0.05 N ATOM 962 CA ILE A 67 -4.861 -3.438 5.260 1.00 0.05 C ATOM 963 C ILE A 67 -3.697 -2.758 4.590 1.00 0.05 C ATOM 964 O ILE A 67 -2.703 -3.369 4.263 1.00 0.06 O ATOM 965 CB ILE A 67 -4.332 -4.364 6.367 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.489 -4.966 7.149 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.377 -3.607 7.280 1.00 0.06 C ATOM 968 CD1 ILE A 67 -5.058 -5.998 8.150 1.00 0.07 C ATOM 0 H ILE A 67 -5.097 -4.768 3.677 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.519 -2.703 5.724 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.776 -5.182 5.909 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -6.022 -4.169 7.667 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.193 -5.419 6.451 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -3.011 -4.276 8.059 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.535 -3.234 6.697 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.900 -2.768 7.739 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.933 -6.386 8.672 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.551 -6.814 7.636 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.377 -5.544 8.870 1.00 0.07 H new ATOM 980 N LEU A 68 -3.829 -1.495 4.379 1.00 0.05 N ATOM 981 CA LEU A 68 -2.791 -0.741 3.729 1.00 0.06 C ATOM 982 C LEU A 68 -1.918 -0.081 4.797 1.00 0.07 C ATOM 983 O LEU A 68 -2.390 0.172 5.898 1.00 0.11 O ATOM 984 CB LEU A 68 -3.451 0.271 2.819 1.00 0.06 C ATOM 985 CG LEU A 68 -2.540 1.281 2.161 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.957 0.713 0.883 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.301 2.560 1.905 1.00 0.10 C ATOM 0 H LEU A 68 -4.649 -0.950 4.646 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.144 -1.376 3.124 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -3.983 -0.270 2.036 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.200 0.813 3.397 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.707 1.507 2.827 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.303 1.453 0.421 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.384 -0.185 1.112 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.764 0.462 0.195 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.642 3.287 1.430 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.147 2.355 1.249 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.664 2.963 2.851 1.00 0.10 H new ATOM 999 N GLU A 69 -0.648 0.155 4.504 1.00 0.07 N ATOM 1000 CA GLU A 69 0.248 0.766 5.483 1.00 0.08 C ATOM 1001 C GLU A 69 1.280 1.659 4.830 1.00 0.08 C ATOM 1002 O GLU A 69 1.756 1.376 3.731 1.00 0.09 O ATOM 1003 CB GLU A 69 0.958 -0.315 6.297 1.00 0.11 C ATOM 1004 CG GLU A 69 0.234 -0.675 7.579 1.00 0.17 C ATOM 1005 CD GLU A 69 0.396 0.391 8.645 1.00 0.42 C ATOM 1006 OE1 GLU A 69 1.115 0.150 9.639 1.00 0.93 O ATOM 1007 OE2 GLU A 69 -0.205 1.478 8.497 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.215 -0.063 3.607 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.367 1.383 6.139 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.064 -1.210 5.684 1.00 0.11 H new ATOM 0 HB3 GLU A 69 1.964 0.026 6.540 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.826 -0.818 7.368 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.615 -1.624 7.956 1.00 0.17 H new ATOM 1014 N ARG A 70 1.606 2.750 5.512 1.00 0.10 N ATOM 1015 CA ARG A 70 2.679 3.625 5.078 1.00 0.10 C ATOM 1016 C ARG A 70 4.014 2.955 5.306 1.00 0.09 C ATOM 1017 O ARG A 70 4.264 2.385 6.369 1.00 0.10 O ATOM 1018 CB ARG A 70 2.652 4.954 5.825 1.00 0.14 C ATOM 1019 CG ARG A 70 1.286 5.599 5.876 1.00 0.40 C ATOM 1020 CD ARG A 70 0.561 5.291 7.179 1.00 0.30 C ATOM 1021 NE ARG A 70 -0.607 6.147 7.383 1.00 0.84 N ATOM 1022 CZ ARG A 70 -1.561 5.911 8.288 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.507 4.820 9.048 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -2.570 6.762 8.424 1.00 1.74 N ATOM 0 H ARG A 70 1.140 3.047 6.369 1.00 0.10 H new ATOM 0 HA ARG A 70 2.536 3.823 4.016 1.00 0.10 H new ATOM 0 HB2 ARG A 70 3.006 4.795 6.843 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.350 5.642 5.349 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.390 6.678 5.765 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.687 5.248 5.036 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.247 4.247 7.179 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.251 5.417 8.014 1.00 0.30 H new ATOM 0 HE ARG A 70 -0.699 6.977 6.797 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.736 4.161 8.940 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -2.237 4.643 9.738 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -2.617 7.595 7.838 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -3.299 6.583 9.115 1.00 1.74 H new ATOM 1038 N VAL A 71 4.866 3.030 4.305 1.00 0.07 N ATOM 1039 CA VAL A 71 6.108 2.297 4.316 1.00 0.07 C ATOM 1040 C VAL A 71 7.303 3.186 4.050 1.00 0.07 C ATOM 1041 O VAL A 71 8.154 3.328 4.910 1.00 0.08 O ATOM 1042 CB VAL A 71 6.061 1.187 3.267 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.321 0.348 3.296 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.831 0.329 3.477 1.00 0.11 C ATOM 0 H VAL A 71 4.717 3.596 3.470 1.00 0.07 H new ATOM 0 HA VAL A 71 6.225 1.873 5.314 1.00 0.07 H new ATOM 0 HB VAL A 71 6.002 1.648 2.281 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.256 -0.433 2.538 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.184 0.981 3.092 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.431 -0.109 4.279 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.805 -0.460 2.725 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.864 -0.118 4.471 1.00 0.11 H new ATOM 0 HG23 VAL A 71 3.937 0.946 3.386 1.00 0.11 H new ATOM 1054 N ASN A 72 7.368 3.789 2.872 1.00 0.06 N ATOM 1055 CA ASN A 72 8.585 4.478 2.460 1.00 0.07 C ATOM 1056 C ASN A 72 8.288 5.715 1.641 1.00 0.07 C ATOM 1057 O ASN A 72 7.202 5.859 1.090 1.00 0.08 O ATOM 1058 CB ASN A 72 9.428 3.517 1.647 1.00 0.10 C ATOM 1059 CG ASN A 72 10.840 3.990 1.367 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.078 4.769 0.454 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.791 3.474 2.122 1.00 0.14 N ATOM 0 H ASN A 72 6.607 3.817 2.193 1.00 0.06 H new ATOM 0 HA ASN A 72 9.118 4.803 3.353 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.477 2.564 2.174 1.00 0.10 H new ATOM 0 HB3 ASN A 72 8.927 3.331 0.697 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.766 3.721 1.954 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.551 2.828 2.874 1.00 0.14 H new ATOM 1068 N ILE A 73 9.259 6.608 1.569 1.00 0.08 N ATOM 1069 CA ILE A 73 9.166 7.748 0.669 1.00 0.08 C ATOM 1070 C ILE A 73 10.365 7.771 -0.269 1.00 0.09 C ATOM 1071 O ILE A 73 11.494 8.023 0.150 1.00 0.11 O ATOM 1072 CB ILE A 73 9.066 9.109 1.399 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.739 9.249 2.142 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.206 10.244 0.398 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.636 10.527 2.947 1.00 0.10 C ATOM 0 H ILE A 73 10.117 6.568 2.119 1.00 0.08 H new ATOM 0 HA ILE A 73 8.239 7.617 0.111 1.00 0.08 H new ATOM 0 HB ILE A 73 9.874 9.155 2.129 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.922 9.215 1.422 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.612 8.396 2.809 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.135 11.199 0.918 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.173 10.173 -0.099 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.411 10.175 -0.344 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.669 10.564 3.450 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.433 10.554 3.690 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.732 11.385 2.281 1.00 0.10 H new ATOM 1087 N VAL A 74 10.103 7.496 -1.533 1.00 0.10 N ATOM 1088 CA VAL A 74 11.142 7.523 -2.559 1.00 0.13 C ATOM 1089 C VAL A 74 10.854 8.645 -3.534 1.00 0.15 C ATOM 1090 O VAL A 74 9.891 8.560 -4.288 1.00 0.15 O ATOM 1091 CB VAL A 74 11.219 6.196 -3.348 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.203 6.308 -4.506 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.606 5.044 -2.443 1.00 0.24 C ATOM 0 H VAL A 74 9.176 7.250 -1.880 1.00 0.10 H new ATOM 0 HA VAL A 74 12.095 7.675 -2.053 1.00 0.13 H new ATOM 0 HB VAL A 74 10.227 5.996 -3.753 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.239 5.362 -5.046 1.00 0.18 H new ATOM 0 HG12 VAL A 74 11.880 7.099 -5.183 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.195 6.543 -4.119 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.652 4.124 -3.025 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.582 5.242 -1.999 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.863 4.936 -1.653 1.00 0.24 H new ATOM 1103 N ASN A 75 11.654 9.710 -3.486 1.00 0.20 N ATOM 1104 CA ASN A 75 11.460 10.871 -4.367 1.00 0.25 C ATOM 1105 C ASN A 75 10.154 11.592 -4.012 1.00 0.20 C ATOM 1106 O ASN A 75 9.758 12.576 -4.639 1.00 0.25 O ATOM 1107 CB ASN A 75 11.446 10.372 -5.833 1.00 0.29 C ATOM 1108 CG ASN A 75 10.762 11.296 -6.822 1.00 0.33 C ATOM 1109 OD1 ASN A 75 11.408 12.104 -7.488 1.00 0.39 O ATOM 1110 ND2 ASN A 75 9.440 11.208 -6.896 1.00 0.31 N ATOM 0 H ASN A 75 12.444 9.797 -2.847 1.00 0.20 H new ATOM 0 HA ASN A 75 12.272 11.586 -4.238 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.475 10.216 -6.157 1.00 0.29 H new ATOM 0 HB3 ASN A 75 10.951 9.401 -5.865 1.00 0.29 H new ATOM 0 HD21 ASN A 75 8.922 11.824 -7.522 1.00 0.31 H new ATOM 0 HD22 ASN A 75 8.942 10.524 -6.327 1.00 0.31 H new ATOM 1117 N GLY A 76 9.550 11.177 -2.917 1.00 0.13 N ATOM 1118 CA GLY A 76 8.231 11.655 -2.597 1.00 0.10 C ATOM 1119 C GLY A 76 7.138 10.800 -3.215 1.00 0.09 C ATOM 1120 O GLY A 76 5.997 11.224 -3.301 1.00 0.11 O ATOM 0 H GLY A 76 9.948 10.520 -2.246 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.107 11.672 -1.514 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.125 12.682 -2.946 1.00 0.10 H new ATOM 1124 N ASN A 77 7.488 9.589 -3.637 1.00 0.09 N ATOM 1125 CA ASN A 77 6.532 8.667 -4.249 1.00 0.10 C ATOM 1126 C ASN A 77 5.929 7.737 -3.211 1.00 0.09 C ATOM 1127 O ASN A 77 5.717 6.564 -3.499 1.00 0.10 O ATOM 1128 CB ASN A 77 7.193 7.844 -5.353 1.00 0.14 C ATOM 1129 CG ASN A 77 7.461 8.648 -6.606 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.744 9.597 -6.917 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.497 8.272 -7.335 1.00 0.36 N ATOM 0 H ASN A 77 8.436 9.219 -3.566 1.00 0.09 H new ATOM 0 HA ASN A 77 5.736 9.269 -4.687 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.133 7.435 -4.982 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.553 6.997 -5.601 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.727 8.775 -8.192 1.00 0.36 H new ATOM 0 HD22 ASN A 77 9.066 7.479 -7.041 1.00 0.36 H new ATOM 1138 N GLY A 78 5.675 8.285 -2.017 1.00 0.07 N ATOM 1139 CA GLY A 78 5.307 7.504 -0.828 1.00 0.07 C ATOM 1140 C GLY A 78 4.686 6.152 -1.115 1.00 0.06 C ATOM 1141 O GLY A 78 3.592 6.051 -1.673 1.00 0.08 O ATOM 0 H GLY A 78 5.719 9.290 -1.846 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.199 7.355 -0.220 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.607 8.089 -0.230 1.00 0.07 H new ATOM 1145 N TYR A 79 5.396 5.120 -0.715 1.00 0.06 N ATOM 1146 CA TYR A 79 5.004 3.752 -0.992 1.00 0.05 C ATOM 1147 C TYR A 79 4.167 3.196 0.136 1.00 0.06 C ATOM 1148 O TYR A 79 4.455 3.403 1.319 1.00 0.06 O ATOM 1149 CB TYR A 79 6.232 2.869 -1.222 1.00 0.06 C ATOM 1150 CG TYR A 79 6.906 3.108 -2.556 1.00 0.07 C ATOM 1151 CD1 TYR A 79 6.935 2.117 -3.529 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.511 4.325 -2.848 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.539 2.324 -4.738 1.00 0.13 C ATOM 1154 CE2 TYR A 79 8.118 4.549 -4.063 1.00 0.15 C ATOM 1155 CZ TYR A 79 8.132 3.544 -5.011 1.00 0.15 C ATOM 1156 OH TYR A 79 8.746 3.753 -6.222 1.00 0.19 O ATOM 0 H TYR A 79 6.264 5.204 -0.187 1.00 0.06 H new ATOM 0 HA TYR A 79 4.404 3.754 -1.902 1.00 0.05 H new ATOM 0 HB2 TYR A 79 6.952 3.046 -0.423 1.00 0.06 H new ATOM 0 HB3 TYR A 79 5.935 1.822 -1.156 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.471 1.163 -3.326 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.505 5.110 -2.107 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.553 1.537 -5.478 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.579 5.502 -4.273 1.00 0.15 H new ATOM 0 HH TYR A 79 9.110 4.662 -6.252 1.00 0.19 H new ATOM 1166 N TYR A 80 3.131 2.496 -0.257 1.00 0.07 N ATOM 1167 CA TYR A 80 2.192 1.910 0.664 1.00 0.07 C ATOM 1168 C TYR A 80 2.121 0.418 0.438 1.00 0.09 C ATOM 1169 O TYR A 80 2.088 -0.035 -0.699 1.00 0.13 O ATOM 1170 CB TYR A 80 0.814 2.518 0.449 1.00 0.07 C ATOM 1171 CG TYR A 80 0.633 3.890 1.041 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.099 5.028 0.393 1.00 0.09 C ATOM 1173 CD2 TYR A 80 -0.029 4.044 2.247 1.00 0.09 C ATOM 1174 CE1 TYR A 80 0.906 6.281 0.940 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.225 5.291 2.799 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.242 6.405 2.144 1.00 0.11 C ATOM 1177 OH TYR A 80 0.039 7.648 2.691 1.00 0.16 O ATOM 0 H TYR A 80 2.915 2.316 -1.237 1.00 0.07 H new ATOM 0 HA TYR A 80 2.521 2.108 1.684 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.618 2.570 -0.622 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.066 1.851 0.878 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.618 4.931 -0.549 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.398 3.171 2.764 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.272 7.159 0.429 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.743 5.392 3.741 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.212 8.279 1.985 1.00 0.16 H new ATOM 1187 N ASN A 81 2.093 -0.347 1.503 1.00 0.10 N ATOM 1188 CA ASN A 81 1.928 -1.783 1.358 1.00 0.14 C ATOM 1189 C ASN A 81 0.478 -2.133 1.522 1.00 0.08 C ATOM 1190 O ASN A 81 -0.223 -1.550 2.345 1.00 0.11 O ATOM 1191 CB ASN A 81 2.733 -2.593 2.376 1.00 0.32 C ATOM 1192 CG ASN A 81 4.224 -2.479 2.194 1.00 0.60 C ATOM 1193 OD1 ASN A 81 4.702 -2.124 1.127 1.00 1.56 O ATOM 1194 ND2 ASN A 81 4.972 -2.806 3.233 1.00 0.33 N ATOM 0 H ASN A 81 2.180 -0.014 2.463 1.00 0.10 H new ATOM 0 HA ASN A 81 2.299 -2.039 0.365 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.472 -2.261 3.381 1.00 0.32 H new ATOM 0 HB3 ASN A 81 2.446 -3.642 2.302 1.00 0.32 H new ATOM 0 HD21 ASN A 81 5.989 -2.767 3.162 1.00 0.33 H new ATOM 0 HD22 ASN A 81 4.533 -3.097 4.106 1.00 0.33 H new ATOM 1201 N LEU A 82 0.038 -3.078 0.737 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.309 -3.566 0.832 1.00 0.06 C ATOM 1203 C LEU A 82 -1.267 -4.931 1.478 1.00 0.06 C ATOM 1204 O LEU A 82 -0.488 -5.800 1.082 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.928 -3.655 -0.556 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.394 -3.214 -0.672 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.200 -4.242 -1.450 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -4.018 -2.976 0.697 1.00 0.08 C ATOM 0 H LEU A 82 0.601 -3.530 0.016 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.918 -2.889 1.431 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.332 -3.047 -1.237 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.852 -4.687 -0.900 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.412 -2.268 -1.214 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.237 -3.913 -1.522 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.783 -4.349 -2.451 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.159 -5.202 -0.935 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -5.056 -2.665 0.575 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -3.981 -3.897 1.279 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.464 -2.195 1.218 1.00 0.08 H new ATOM 1220 N TYR A 83 -2.062 -5.083 2.496 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.102 -6.292 3.277 1.00 0.06 C ATOM 1222 C TYR A 83 -3.496 -6.862 3.288 1.00 0.06 C ATOM 1223 O TYR A 83 -4.473 -6.172 3.004 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.656 -5.985 4.706 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.206 -5.599 4.805 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.801 -6.542 4.640 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.154 -4.299 5.080 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.129 -6.185 4.745 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.473 -3.935 5.186 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.470 -4.900 4.953 1.00 0.16 C ATOM 1231 OH TYR A 83 3.777 -4.503 5.122 1.00 0.19 O ATOM 0 H TYR A 83 -2.711 -4.363 2.814 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.430 -7.026 2.833 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.268 -5.176 5.105 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.836 -6.859 5.331 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.540 -7.568 4.427 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.615 -3.553 5.215 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.898 -6.939 4.660 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.742 -2.922 5.445 1.00 0.15 H new ATOM 0 HH TYR A 83 4.374 -5.262 4.956 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.566 -8.135 3.581 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.823 -8.805 3.793 1.00 0.08 C ATOM 1243 C LYS A 84 -5.339 -8.457 5.176 1.00 0.08 C ATOM 1244 O LYS A 84 -4.578 -7.940 5.983 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.605 -10.307 3.666 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.297 -10.737 2.253 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.111 -12.238 2.145 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.191 -12.690 0.705 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.364 -14.158 0.580 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.750 -8.738 3.680 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.557 -8.488 3.053 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.785 -10.607 4.319 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.496 -10.829 4.013 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.106 -10.423 1.594 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.393 -10.234 1.910 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.146 -12.520 2.566 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.875 -12.746 2.733 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -5.024 -12.186 0.215 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.284 -12.388 0.182 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.413 -14.417 -0.426 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.557 -14.642 1.023 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -5.243 -14.446 1.055 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.617 -8.726 5.479 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.155 -8.528 6.826 1.00 0.09 C ATOM 1265 C PRO A 85 -6.360 -9.294 7.866 1.00 0.10 C ATOM 1266 O PRO A 85 -6.430 -9.010 9.062 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.563 -9.096 6.769 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.920 -9.187 5.323 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.635 -9.200 4.532 1.00 0.10 C ATOM 0 HA PRO A 85 -7.119 -7.476 7.108 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.606 -10.077 7.243 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.263 -8.453 7.303 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.498 -10.090 5.128 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.541 -8.341 5.029 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.403 -10.201 4.168 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.699 -8.550 3.659 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.611 -10.276 7.392 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.798 -11.098 8.239 1.00 0.13 C ATOM 1279 C ASP A 86 -3.400 -10.520 8.341 1.00 0.11 C ATOM 1280 O ASP A 86 -2.534 -11.081 9.003 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.704 -12.495 7.664 1.00 0.20 C ATOM 1282 CG ASP A 86 -6.045 -13.086 7.280 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -6.325 -13.189 6.069 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -6.826 -13.451 8.184 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.557 -10.517 6.402 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.254 -11.133 9.228 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -4.061 -12.474 6.784 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -4.225 -13.147 8.394 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.187 -9.409 7.648 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.903 -8.742 7.659 1.00 0.10 C ATOM 1291 C GLY A 87 -0.964 -9.288 6.603 1.00 0.10 C ATOM 1292 O GLY A 87 0.166 -8.835 6.475 1.00 0.11 O ATOM 0 H GLY A 87 -3.894 -8.953 7.071 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -2.049 -7.674 7.496 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.446 -8.854 8.642 1.00 0.10 H new ATOM 1296 N THR A 88 -1.432 -10.246 5.825 1.00 0.10 N ATOM 1297 CA THR A 88 -0.600 -10.860 4.810 1.00 0.10 C ATOM 1298 C THR A 88 -0.212 -9.863 3.723 1.00 0.08 C ATOM 1299 O THR A 88 -1.078 -9.255 3.092 1.00 0.09 O ATOM 1300 CB THR A 88 -1.324 -12.058 4.188 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.341 -13.154 5.109 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.675 -12.464 2.880 1.00 0.13 C ATOM 0 H THR A 88 -2.382 -10.614 5.877 1.00 0.10 H new ATOM 0 HA THR A 88 0.316 -11.201 5.293 1.00 0.10 H new ATOM 0 HB THR A 88 -2.352 -11.767 3.973 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.807 -13.915 4.704 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.208 -13.317 2.459 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.714 -11.630 2.180 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.365 -12.738 3.059 1.00 0.13 H new ATOM 1310 N TYR A 89 1.095 -9.681 3.543 1.00 0.08 N ATOM 1311 CA TYR A 89 1.620 -8.827 2.484 1.00 0.08 C ATOM 1312 C TYR A 89 1.128 -9.252 1.116 1.00 0.08 C ATOM 1313 O TYR A 89 1.250 -10.410 0.712 1.00 0.11 O ATOM 1314 CB TYR A 89 3.144 -8.845 2.513 1.00 0.09 C ATOM 1315 CG TYR A 89 3.789 -7.986 1.448 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.248 -8.542 0.257 1.00 0.11 C ATOM 1317 CD2 TYR A 89 3.944 -6.619 1.635 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.844 -7.757 -0.710 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.537 -5.828 0.671 1.00 0.15 C ATOM 1320 CZ TYR A 89 4.964 -6.413 -0.521 1.00 0.16 C ATOM 1321 OH TYR A 89 5.577 -5.610 -1.457 1.00 0.20 O ATOM 0 H TYR A 89 1.812 -10.118 4.122 1.00 0.08 H new ATOM 0 HA TYR A 89 1.257 -7.815 2.666 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.483 -8.507 3.492 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.487 -9.873 2.394 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.136 -9.603 0.087 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.594 -6.166 2.551 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.216 -8.209 -1.618 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.669 -4.769 0.838 1.00 0.15 H new ATOM 0 HH TYR A 89 5.581 -4.683 -1.140 1.00 0.20 H new ATOM 1331 N LEU A 90 0.567 -8.283 0.428 1.00 0.07 N ATOM 1332 CA LEU A 90 0.094 -8.449 -0.927 1.00 0.07 C ATOM 1333 C LEU A 90 1.066 -7.793 -1.902 1.00 0.06 C ATOM 1334 O LEU A 90 1.609 -8.450 -2.791 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.279 -7.807 -1.017 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.324 -8.437 -0.101 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.546 -7.550 -0.012 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.702 -9.821 -0.594 1.00 0.12 C ATOM 0 H LEU A 90 0.425 -7.344 0.800 1.00 0.07 H new ATOM 0 HA LEU A 90 0.028 -9.505 -1.188 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.190 -6.748 -0.774 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.630 -7.869 -2.047 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.896 -8.537 0.896 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.284 -8.011 0.645 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.261 -6.577 0.389 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.975 -7.421 -1.006 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.448 -10.253 0.073 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.113 -9.749 -1.601 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.817 -10.457 -0.608 1.00 0.12 H new ATOM 1350 N PHE A 91 1.292 -6.493 -1.715 1.00 0.06 N ATOM 1351 CA PHE A 91 2.265 -5.750 -2.520 1.00 0.06 C ATOM 1352 C PHE A 91 2.583 -4.394 -1.924 1.00 0.05 C ATOM 1353 O PHE A 91 1.982 -3.966 -0.940 1.00 0.07 O ATOM 1354 CB PHE A 91 1.789 -5.530 -3.959 1.00 0.07 C ATOM 1355 CG PHE A 91 0.403 -4.981 -4.103 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.654 -5.826 -4.378 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.157 -3.618 -3.984 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -1.928 -5.330 -4.531 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.111 -3.122 -4.132 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.157 -3.975 -4.407 1.00 0.13 C ATOM 0 H PHE A 91 0.814 -5.930 -1.012 1.00 0.06 H new ATOM 0 HA PHE A 91 3.160 -6.372 -2.524 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.483 -4.850 -4.453 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.841 -6.481 -4.490 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.479 -6.887 -4.474 1.00 0.12 H new ATOM 0 HD2 PHE A 91 0.974 -2.944 -3.773 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.747 -6.000 -4.748 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.291 -2.062 -4.033 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.156 -3.583 -4.526 1.00 0.13 H new ATOM 1370 N THR A 92 3.544 -3.739 -2.549 1.00 0.05 N ATOM 1371 CA THR A 92 3.888 -2.366 -2.253 1.00 0.05 C ATOM 1372 C THR A 92 3.496 -1.499 -3.430 1.00 0.05 C ATOM 1373 O THR A 92 3.898 -1.760 -4.555 1.00 0.09 O ATOM 1374 CB THR A 92 5.389 -2.192 -2.010 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.838 -3.025 -0.933 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.702 -0.732 -1.730 1.00 0.09 C ATOM 0 H THR A 92 4.114 -4.154 -3.286 1.00 0.05 H new ATOM 0 HA THR A 92 3.356 -2.077 -1.347 1.00 0.05 H new ATOM 0 HB THR A 92 5.923 -2.500 -2.909 1.00 0.08 H new ATOM 0 HG1 THR A 92 5.225 -2.936 -0.173 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.772 -0.616 -1.558 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.404 -0.125 -2.585 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.155 -0.406 -0.846 1.00 0.09 H new ATOM 1384 N LEU A 93 2.720 -0.481 -3.178 1.00 0.05 N ATOM 1385 CA LEU A 93 2.243 0.368 -4.234 1.00 0.05 C ATOM 1386 C LEU A 93 2.811 1.764 -4.088 1.00 0.06 C ATOM 1387 O LEU A 93 3.348 2.133 -3.044 1.00 0.06 O ATOM 1388 CB LEU A 93 0.729 0.396 -4.211 1.00 0.05 C ATOM 1389 CG LEU A 93 0.132 1.176 -3.054 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.249 2.592 -3.487 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.057 0.422 -2.499 1.00 0.06 C ATOM 0 H LEU A 93 2.403 -0.218 -2.245 1.00 0.05 H new ATOM 0 HA LEU A 93 2.575 -0.028 -5.194 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.372 0.827 -5.146 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.360 -0.629 -4.171 1.00 0.05 H new ATOM 0 HG LEU A 93 0.878 1.276 -2.265 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.674 3.130 -2.640 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.639 3.116 -3.840 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.984 2.541 -4.290 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.487 0.981 -1.668 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.807 0.299 -3.280 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.735 -0.559 -2.149 1.00 0.06 H new ATOM 1403 N ASN A 94 2.674 2.521 -5.144 1.00 0.06 N ATOM 1404 CA ASN A 94 3.094 3.901 -5.181 1.00 0.08 C ATOM 1405 C ASN A 94 1.844 4.745 -5.122 1.00 0.09 C ATOM 1406 O ASN A 94 0.948 4.563 -5.927 1.00 0.15 O ATOM 1407 CB ASN A 94 3.827 4.174 -6.492 1.00 0.09 C ATOM 1408 CG ASN A 94 4.538 5.514 -6.535 1.00 0.19 C ATOM 1409 OD1 ASN A 94 4.094 6.495 -5.944 1.00 1.15 O ATOM 1410 ND2 ASN A 94 5.650 5.560 -7.255 1.00 0.87 N ATOM 0 H ASN A 94 2.261 2.193 -6.017 1.00 0.06 H new ATOM 0 HA ASN A 94 3.762 4.129 -4.351 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.557 3.382 -6.660 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.111 4.128 -7.313 1.00 0.09 H new ATOM 0 HD21 ASN A 94 6.171 6.433 -7.334 1.00 0.87 H new ATOM 0 HD22 ASN A 94 5.985 4.722 -7.730 1.00 0.87 H new ATOM 1417 N CYS A 95 1.760 5.639 -4.170 1.00 0.07 N ATOM 1418 CA CYS A 95 0.579 6.454 -4.030 1.00 0.07 C ATOM 1419 C CYS A 95 0.585 7.529 -5.100 1.00 0.08 C ATOM 1420 O CYS A 95 -0.444 7.851 -5.687 1.00 0.10 O ATOM 1421 CB CYS A 95 0.560 7.084 -2.645 1.00 0.09 C ATOM 1422 SG CYS A 95 1.852 8.304 -2.365 1.00 0.18 S ATOM 0 H CYS A 95 2.491 5.821 -3.483 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.314 5.840 -4.149 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.409 7.557 -2.488 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.655 6.295 -1.899 1.00 0.09 H new ATOM 0 HG CYS A 95 2.944 7.703 -1.996 1.00 0.18 H new ATOM 1428 N LYS A 96 1.775 8.026 -5.393 1.00 0.09 N ATOM 1429 CA LYS A 96 1.937 9.167 -6.258 1.00 0.10 C ATOM 1430 C LYS A 96 1.690 8.804 -7.705 1.00 0.11 C ATOM 1431 O LYS A 96 1.341 9.657 -8.521 1.00 0.17 O ATOM 1432 CB LYS A 96 3.327 9.748 -6.059 1.00 0.10 C ATOM 1433 CG LYS A 96 3.432 10.539 -4.792 1.00 0.11 C ATOM 1434 CD LYS A 96 2.864 11.923 -4.958 1.00 0.18 C ATOM 1435 CE LYS A 96 3.616 12.885 -4.082 1.00 0.22 C ATOM 1436 NZ LYS A 96 3.226 14.296 -4.325 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.651 7.645 -5.035 1.00 0.09 H new ATOM 0 HA LYS A 96 1.195 9.921 -5.996 1.00 0.10 H new ATOM 0 HB2 LYS A 96 4.058 8.940 -6.043 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.577 10.387 -6.906 1.00 0.10 H new ATOM 0 HG2 LYS A 96 2.902 10.020 -3.993 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.477 10.607 -4.490 1.00 0.11 H new ATOM 0 HD2 LYS A 96 2.935 12.233 -6.000 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.806 11.927 -4.695 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.436 12.636 -3.036 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.686 12.771 -4.257 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 3.772 14.920 -3.697 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 3.422 14.545 -5.316 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.211 14.414 -4.133 1.00 0.31 H new ATOM 1450 N THR A 97 1.848 7.534 -8.023 1.00 0.11 N ATOM 1451 CA THR A 97 1.642 7.078 -9.379 1.00 0.11 C ATOM 1452 C THR A 97 0.539 6.028 -9.443 1.00 0.11 C ATOM 1453 O THR A 97 -0.038 5.782 -10.504 1.00 0.12 O ATOM 1454 CB THR A 97 2.945 6.507 -9.949 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.230 5.237 -9.357 1.00 0.11 O ATOM 1456 CG2 THR A 97 4.090 7.464 -9.658 1.00 0.15 C ATOM 0 H THR A 97 2.117 6.805 -7.363 1.00 0.11 H new ATOM 0 HA THR A 97 1.333 7.933 -9.980 1.00 0.11 H new ATOM 0 HB THR A 97 2.832 6.382 -11.026 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.095 4.911 -9.682 1.00 0.11 H new ATOM 0 HG21 THR A 97 5.016 7.057 -10.064 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.884 8.429 -10.121 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.192 7.593 -8.580 1.00 0.15 H new ATOM 1464 N GLY A 98 0.248 5.411 -8.296 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.752 4.372 -8.239 1.00 0.10 C ATOM 1466 C GLY A 98 -0.227 3.072 -8.814 1.00 0.10 C ATOM 1467 O GLY A 98 -0.991 2.165 -9.145 1.00 0.13 O ATOM 0 H GLY A 98 0.695 5.620 -7.403 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.060 4.217 -7.205 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.638 4.686 -8.792 1.00 0.10 H new ATOM 1471 N TYR A 99 1.093 3.003 -8.957 1.00 0.10 N ATOM 1472 CA TYR A 99 1.774 1.802 -9.369 1.00 0.12 C ATOM 1473 C TYR A 99 1.765 0.805 -8.224 1.00 0.09 C ATOM 1474 O TYR A 99 1.511 1.176 -7.086 1.00 0.09 O ATOM 1475 CB TYR A 99 3.213 2.163 -9.734 1.00 0.18 C ATOM 1476 CG TYR A 99 3.925 1.125 -10.553 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.712 1.046 -11.914 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.809 0.237 -9.966 1.00 0.48 C ATOM 1479 CE1 TYR A 99 4.367 0.100 -12.683 1.00 0.60 C ATOM 1480 CE2 TYR A 99 5.467 -0.714 -10.720 1.00 0.64 C ATOM 1481 CZ TYR A 99 5.243 -0.781 -12.080 1.00 0.69 C ATOM 1482 OH TYR A 99 5.906 -1.723 -12.837 1.00 0.85 O ATOM 0 H TYR A 99 1.717 3.792 -8.786 1.00 0.10 H new ATOM 0 HA TYR A 99 1.276 1.358 -10.231 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.210 3.104 -10.285 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.776 2.333 -8.816 1.00 0.18 H new ATOM 0 HD1 TYR A 99 3.024 1.732 -12.386 1.00 0.43 H new ATOM 0 HD2 TYR A 99 4.987 0.289 -8.902 1.00 0.48 H new ATOM 0 HE1 TYR A 99 4.194 0.051 -13.748 1.00 0.60 H new ATOM 0 HE2 TYR A 99 6.153 -1.402 -10.248 1.00 0.64 H new ATOM 0 HH TYR A 99 6.484 -2.261 -12.257 1.00 0.85 H new ATOM 1492 N PHE A 100 2.032 -0.448 -8.517 1.00 0.10 N ATOM 1493 CA PHE A 100 2.180 -1.445 -7.477 1.00 0.09 C ATOM 1494 C PHE A 100 3.194 -2.498 -7.869 1.00 0.10 C ATOM 1495 O PHE A 100 3.256 -2.938 -9.018 1.00 0.13 O ATOM 1496 CB PHE A 100 0.838 -2.072 -7.096 1.00 0.10 C ATOM 1497 CG PHE A 100 0.019 -2.545 -8.261 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.838 -1.683 -8.922 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.120 -3.854 -8.697 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.585 -2.121 -10.000 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.624 -4.300 -9.771 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.514 -3.408 -10.408 1.00 0.20 C ATOM 0 H PHE A 100 2.151 -0.802 -9.466 1.00 0.10 H new ATOM 0 HA PHE A 100 2.557 -0.936 -6.590 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.021 -2.916 -6.431 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.257 -1.342 -6.532 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -0.924 -0.658 -8.593 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.789 -4.535 -8.191 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.231 -1.429 -10.520 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.527 -5.318 -10.119 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.137 -3.753 -11.220 1.00 0.20 H new ATOM 1512 N VAL A 101 3.997 -2.871 -6.894 1.00 0.08 N ATOM 1513 CA VAL A 101 5.114 -3.762 -7.099 1.00 0.09 C ATOM 1514 C VAL A 101 4.851 -5.074 -6.384 1.00 0.10 C ATOM 1515 O VAL A 101 4.235 -5.094 -5.322 1.00 0.12 O ATOM 1516 CB VAL A 101 6.430 -3.132 -6.568 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.438 -1.627 -6.795 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.665 -3.452 -5.097 1.00 0.10 C ATOM 0 H VAL A 101 3.889 -2.560 -5.929 1.00 0.08 H new ATOM 0 HA VAL A 101 5.226 -3.939 -8.169 1.00 0.09 H new ATOM 0 HB VAL A 101 7.250 -3.576 -7.133 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.369 -1.207 -6.415 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.355 -1.420 -7.862 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.596 -1.175 -6.271 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.597 -2.991 -4.769 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.838 -3.062 -4.503 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.728 -4.532 -4.965 1.00 0.10 H new ATOM 1528 N GLY A 102 5.293 -6.159 -6.970 1.00 0.11 N ATOM 1529 CA GLY A 102 5.162 -7.441 -6.316 1.00 0.16 C ATOM 1530 C GLY A 102 6.456 -7.828 -5.640 1.00 0.23 C ATOM 1531 O GLY A 102 7.429 -7.078 -5.707 1.00 0.49 O ATOM 0 H GLY A 102 5.741 -6.184 -7.886 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.359 -7.399 -5.580 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.886 -8.201 -7.046 1.00 0.16 H new