USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 326 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 5 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 6 TYR OH : rot 90:sc= -0.118 USER MOD Set 2.2: A 20 GLN :FLIP amide:sc= 0.181 F(o=-1.4,f=0.063) USER MOD Single : A 3 ASN : amide:sc= -1.57 K(o=-1.6,f=-8.6!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0818 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00966 USER MOD Single : A 13 THR OG1 : rot -31:sc= 0.368 USER MOD Single : A 15 ASN : amide:sc= -0.205 K(o=-0.21,f=-4.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -8.53! C(o=-8.5!,f=-14!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.705 K(o=0.7,f=-8.2!) USER MOD Single : A 43 GLN : amide:sc= -2.32! C(o=-2.3!,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 2.078 7.682 -9.636 1.00 0.00 N ATOM 23 CA ASN A 3 1.457 6.615 -8.875 1.00 0.00 C ATOM 24 C ASN A 3 2.501 5.554 -8.586 1.00 0.00 C ATOM 25 O ASN A 3 3.000 4.910 -9.513 1.00 0.00 O ATOM 26 CB ASN A 3 0.304 5.994 -9.669 1.00 0.00 C ATOM 27 CG ASN A 3 -0.807 5.472 -8.787 1.00 0.00 C ATOM 28 OD1 ASN A 3 -1.102 6.038 -7.739 1.00 0.00 O ATOM 29 ND2 ASN A 3 -1.442 4.393 -9.215 1.00 0.00 N ATOM 0 HA ASN A 3 1.060 7.019 -7.944 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.102 6.740 -10.352 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.689 5.178 -10.280 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.208 4.002 -8.668 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.165 3.953 -10.092 1.00 0.00 H new ATOM 36 N THR A 4 2.863 5.385 -7.330 1.00 0.00 N ATOM 37 CA THR A 4 3.858 4.404 -6.979 1.00 0.00 C ATOM 38 C THR A 4 3.147 3.160 -6.475 1.00 0.00 C ATOM 39 O THR A 4 1.983 3.225 -6.096 1.00 0.00 O ATOM 40 CB THR A 4 4.813 4.976 -5.904 1.00 0.00 C ATOM 41 OG1 THR A 4 5.417 6.183 -6.394 1.00 0.00 O ATOM 42 CG2 THR A 4 5.902 3.985 -5.514 1.00 0.00 C ATOM 0 H THR A 4 2.484 5.912 -6.544 1.00 0.00 H new ATOM 0 HA THR A 4 4.461 4.146 -7.850 1.00 0.00 H new ATOM 0 HB THR A 4 4.220 5.181 -5.013 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.021 6.547 -5.713 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.547 4.432 -4.757 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.444 3.081 -5.113 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.495 3.732 -6.393 1.00 0.00 H new ATOM 50 N TYR A 5 3.796 2.026 -6.535 1.00 0.00 N ATOM 51 CA TYR A 5 3.270 0.856 -5.875 1.00 0.00 C ATOM 52 C TYR A 5 4.332 0.258 -4.978 1.00 0.00 C ATOM 53 O TYR A 5 5.533 0.390 -5.232 1.00 0.00 O ATOM 54 CB TYR A 5 2.745 -0.193 -6.873 1.00 0.00 C ATOM 55 CG TYR A 5 3.677 -0.501 -8.023 1.00 0.00 C ATOM 56 CD1 TYR A 5 4.878 -1.164 -7.813 1.00 0.00 C ATOM 57 CD2 TYR A 5 3.339 -0.149 -9.323 1.00 0.00 C ATOM 58 CE1 TYR A 5 5.717 -1.465 -8.863 1.00 0.00 C ATOM 59 CE2 TYR A 5 4.176 -0.443 -10.379 1.00 0.00 C ATOM 60 CZ TYR A 5 5.364 -1.103 -10.141 1.00 0.00 C ATOM 61 OH TYR A 5 6.199 -1.417 -11.184 1.00 0.00 O ATOM 0 H TYR A 5 4.679 1.886 -7.027 1.00 0.00 H new ATOM 0 HA TYR A 5 2.417 1.168 -5.272 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.541 -1.117 -6.332 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.795 0.156 -7.278 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.159 -1.449 -6.810 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.407 0.363 -9.510 1.00 0.00 H new ATOM 0 HE1 TYR A 5 6.648 -1.983 -8.683 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.904 -0.159 -11.385 1.00 0.00 H new ATOM 0 HH TYR A 5 5.809 -1.095 -12.023 1.00 0.00 H new ATOM 71 N TYR A 6 3.880 -0.379 -3.928 1.00 0.00 N ATOM 72 CA TYR A 6 4.763 -0.995 -2.973 1.00 0.00 C ATOM 73 C TYR A 6 4.536 -2.492 -2.949 1.00 0.00 C ATOM 74 O TYR A 6 3.420 -2.953 -2.705 1.00 0.00 O ATOM 75 CB TYR A 6 4.525 -0.394 -1.585 1.00 0.00 C ATOM 76 CG TYR A 6 5.184 -1.156 -0.458 1.00 0.00 C ATOM 77 CD1 TYR A 6 6.554 -1.089 -0.253 1.00 0.00 C ATOM 78 CD2 TYR A 6 4.429 -1.948 0.397 1.00 0.00 C ATOM 79 CE1 TYR A 6 7.154 -1.789 0.776 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.021 -2.649 1.428 1.00 0.00 C ATOM 81 CZ TYR A 6 6.385 -2.566 1.612 1.00 0.00 C ATOM 82 OH TYR A 6 6.987 -3.267 2.633 1.00 0.00 O ATOM 0 H TYR A 6 2.889 -0.485 -3.712 1.00 0.00 H new ATOM 0 HA TYR A 6 5.796 -0.806 -3.264 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.892 0.632 -1.578 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.452 -0.350 -1.400 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.161 -0.481 -0.907 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.361 -2.017 0.253 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.222 -1.727 0.924 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.420 -3.259 2.086 1.00 0.00 H new ATOM 0 HH TYR A 6 7.015 -2.711 3.439 1.00 0.00 H new ATOM 92 N THR A 7 5.581 -3.245 -3.242 1.00 0.00 N ATOM 93 CA THR A 7 5.537 -4.677 -3.056 1.00 0.00 C ATOM 94 C THR A 7 5.510 -5.005 -1.583 1.00 0.00 C ATOM 95 O THR A 7 6.478 -4.761 -0.859 1.00 0.00 O ATOM 96 CB THR A 7 6.716 -5.385 -3.733 1.00 0.00 C ATOM 97 OG1 THR A 7 7.847 -4.505 -3.818 1.00 0.00 O ATOM 98 CG2 THR A 7 6.312 -5.875 -5.110 1.00 0.00 C ATOM 0 H THR A 7 6.464 -2.888 -3.607 1.00 0.00 H new ATOM 0 HA THR A 7 4.625 -5.041 -3.529 1.00 0.00 H new ATOM 0 HB THR A 7 7.000 -6.247 -3.130 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.592 -4.971 -4.251 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.158 -6.376 -5.581 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.481 -6.575 -5.018 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.006 -5.027 -5.723 1.00 0.00 H new ATOM 106 N VAL A 8 4.380 -5.527 -1.149 1.00 0.00 N ATOM 107 CA VAL A 8 4.167 -5.849 0.244 1.00 0.00 C ATOM 108 C VAL A 8 5.230 -6.818 0.744 1.00 0.00 C ATOM 109 O VAL A 8 5.493 -7.850 0.125 1.00 0.00 O ATOM 110 CB VAL A 8 2.776 -6.454 0.470 1.00 0.00 C ATOM 111 CG1 VAL A 8 2.585 -6.794 1.939 1.00 0.00 C ATOM 112 CG2 VAL A 8 1.687 -5.504 -0.024 1.00 0.00 C ATOM 0 H VAL A 8 3.586 -5.739 -1.753 1.00 0.00 H new ATOM 0 HA VAL A 8 4.238 -4.918 0.806 1.00 0.00 H new ATOM 0 HB VAL A 8 2.697 -7.376 -0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.594 -7.223 2.087 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.342 -7.515 2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.682 -5.888 2.538 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.708 -5.953 0.146 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.753 -4.561 0.519 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.821 -5.319 -1.090 1.00 0.00 H new ATOM 122 N LYS A 9 5.857 -6.446 1.842 1.00 0.00 N ATOM 123 CA LYS A 9 6.878 -7.254 2.481 1.00 0.00 C ATOM 124 C LYS A 9 6.374 -7.758 3.823 1.00 0.00 C ATOM 125 O LYS A 9 5.194 -7.602 4.126 1.00 0.00 O ATOM 126 CB LYS A 9 8.193 -6.484 2.614 1.00 0.00 C ATOM 127 CG LYS A 9 9.234 -6.935 1.598 1.00 0.00 C ATOM 128 CD LYS A 9 8.681 -6.886 0.178 1.00 0.00 C ATOM 129 CE LYS A 9 9.341 -7.917 -0.729 1.00 0.00 C ATOM 130 NZ LYS A 9 10.774 -7.615 -0.979 1.00 0.00 N ATOM 0 H LYS A 9 5.670 -5.565 2.321 1.00 0.00 H new ATOM 0 HA LYS A 9 7.087 -8.119 1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.002 -5.419 2.486 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.589 -6.618 3.620 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.115 -6.297 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.556 -7.950 1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.605 -7.060 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.833 -5.889 -0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.254 -8.905 -0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.809 -7.955 -1.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.179 -8.344 -1.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.858 -6.684 -1.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.289 -7.605 -0.076 1.00 0.00 H new ATOM 144 N SER A 10 7.255 -8.414 4.577 1.00 0.00 N ATOM 145 CA SER A 10 6.913 -9.087 5.840 1.00 0.00 C ATOM 146 C SER A 10 5.943 -8.295 6.732 1.00 0.00 C ATOM 147 O SER A 10 5.211 -8.886 7.529 1.00 0.00 O ATOM 148 CB SER A 10 8.201 -9.364 6.600 1.00 0.00 C ATOM 149 OG SER A 10 9.115 -10.084 5.790 1.00 0.00 O ATOM 0 H SER A 10 8.241 -8.497 4.329 1.00 0.00 H new ATOM 0 HA SER A 10 6.390 -10.008 5.582 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.651 -8.424 6.918 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.981 -9.933 7.503 1.00 0.00 H new ATOM 0 HG SER A 10 9.938 -10.251 6.295 1.00 0.00 H new ATOM 155 N GLY A 11 5.933 -6.977 6.606 1.00 0.00 N ATOM 156 CA GLY A 11 4.913 -6.178 7.263 1.00 0.00 C ATOM 157 C GLY A 11 3.590 -6.259 6.518 1.00 0.00 C ATOM 158 O GLY A 11 3.046 -5.248 6.092 1.00 0.00 O ATOM 0 H GLY A 11 6.611 -6.444 6.062 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.779 -6.525 8.288 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.240 -5.140 7.318 1.00 0.00 H new ATOM 162 N ASP A 12 3.071 -7.475 6.398 1.00 0.00 N ATOM 163 CA ASP A 12 1.903 -7.799 5.562 1.00 0.00 C ATOM 164 C ASP A 12 0.629 -7.037 5.935 1.00 0.00 C ATOM 165 O ASP A 12 -0.409 -7.237 5.314 1.00 0.00 O ATOM 166 CB ASP A 12 1.608 -9.303 5.580 1.00 0.00 C ATOM 167 CG ASP A 12 1.112 -9.806 6.922 1.00 0.00 C ATOM 168 OD1 ASP A 12 -0.031 -9.482 7.311 1.00 0.00 O ATOM 169 OD2 ASP A 12 1.854 -10.557 7.585 1.00 0.00 O ATOM 0 H ASP A 12 3.452 -8.286 6.886 1.00 0.00 H new ATOM 0 HA ASP A 12 2.185 -7.478 4.559 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.862 -9.528 4.818 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.513 -9.846 5.309 1.00 0.00 H new ATOM 174 N THR A 13 0.672 -6.204 6.953 1.00 0.00 N ATOM 175 CA THR A 13 -0.551 -5.650 7.496 1.00 0.00 C ATOM 176 C THR A 13 -0.617 -4.150 7.233 1.00 0.00 C ATOM 177 O THR A 13 0.410 -3.468 7.208 1.00 0.00 O ATOM 178 CB THR A 13 -0.645 -5.935 9.007 1.00 0.00 C ATOM 179 OG1 THR A 13 -0.137 -7.252 9.281 1.00 0.00 O ATOM 180 CG2 THR A 13 -2.083 -5.850 9.493 1.00 0.00 C ATOM 0 H THR A 13 1.528 -5.898 7.416 1.00 0.00 H new ATOM 0 HA THR A 13 -1.397 -6.126 7.001 1.00 0.00 H new ATOM 0 HB THR A 13 -0.054 -5.184 9.531 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.312 -7.836 8.514 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.118 -6.056 10.563 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.473 -4.850 9.303 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.690 -6.583 8.962 1.00 0.00 H new ATOM 188 N LEU A 14 -1.840 -3.651 7.053 1.00 0.00 N ATOM 189 CA LEU A 14 -2.083 -2.289 6.575 1.00 0.00 C ATOM 190 C LEU A 14 -1.375 -1.256 7.429 1.00 0.00 C ATOM 191 O LEU A 14 -0.687 -0.381 6.910 1.00 0.00 O ATOM 192 CB LEU A 14 -3.586 -1.984 6.603 1.00 0.00 C ATOM 193 CG LEU A 14 -4.435 -2.567 5.467 1.00 0.00 C ATOM 194 CD1 LEU A 14 -4.077 -1.909 4.148 1.00 0.00 C ATOM 195 CD2 LEU A 14 -4.276 -4.079 5.375 1.00 0.00 C ATOM 0 H LEU A 14 -2.692 -4.181 7.235 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.695 -2.233 5.558 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.988 -2.349 7.548 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.712 -0.901 6.599 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.482 -2.358 5.688 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.688 -2.334 3.352 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.261 -0.837 4.214 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.024 -2.083 3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.891 -4.461 4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.231 -4.324 5.187 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.592 -4.536 6.313 1.00 0.00 H new ATOM 207 N ASN A 15 -1.525 -1.383 8.736 1.00 0.00 N ATOM 208 CA ASN A 15 -0.946 -0.426 9.666 1.00 0.00 C ATOM 209 C ASN A 15 0.574 -0.414 9.562 1.00 0.00 C ATOM 210 O ASN A 15 1.198 0.641 9.647 1.00 0.00 O ATOM 211 CB ASN A 15 -1.386 -0.724 11.111 1.00 0.00 C ATOM 212 CG ASN A 15 -0.949 -2.093 11.619 1.00 0.00 C ATOM 213 OD1 ASN A 15 -0.820 -3.050 10.852 1.00 0.00 O ATOM 214 ND2 ASN A 15 -0.730 -2.201 12.920 1.00 0.00 N ATOM 0 H ASN A 15 -2.044 -2.141 9.179 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.314 0.564 9.395 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.980 0.044 11.770 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.472 -0.654 11.172 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.445 -3.097 13.317 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.846 -1.389 13.526 1.00 0.00 H new ATOM 221 N LYS A 16 1.170 -1.580 9.338 1.00 0.00 N ATOM 222 CA LYS A 16 2.619 -1.680 9.357 1.00 0.00 C ATOM 223 C LYS A 16 3.230 -1.054 8.119 1.00 0.00 C ATOM 224 O LYS A 16 4.164 -0.258 8.209 1.00 0.00 O ATOM 225 CB LYS A 16 3.065 -3.138 9.493 1.00 0.00 C ATOM 226 CG LYS A 16 2.777 -3.730 10.863 1.00 0.00 C ATOM 227 CD LYS A 16 3.387 -2.888 11.976 1.00 0.00 C ATOM 228 CE LYS A 16 4.902 -2.830 11.874 1.00 0.00 C ATOM 229 NZ LYS A 16 5.483 -1.843 12.824 1.00 0.00 N ATOM 0 H LYS A 16 0.680 -2.453 9.145 1.00 0.00 H new ATOM 0 HA LYS A 16 2.975 -1.128 10.227 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.562 -3.737 8.733 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.135 -3.203 9.294 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.699 -3.803 11.010 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.174 -4.744 10.913 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.981 -1.878 11.932 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.103 -3.303 12.943 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.318 -3.817 12.076 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.188 -2.566 10.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.518 -1.833 12.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.106 -0.897 12.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.232 -2.109 13.798 1.00 0.00 H new ATOM 243 N ILE A 17 2.686 -1.388 6.961 1.00 0.00 N ATOM 244 CA ILE A 17 3.236 -0.894 5.714 1.00 0.00 C ATOM 245 C ILE A 17 2.902 0.568 5.478 1.00 0.00 C ATOM 246 O ILE A 17 3.757 1.333 5.035 1.00 0.00 O ATOM 247 CB ILE A 17 2.808 -1.738 4.502 1.00 0.00 C ATOM 248 CG1 ILE A 17 1.325 -2.102 4.541 1.00 0.00 C ATOM 249 CG2 ILE A 17 3.657 -2.988 4.422 1.00 0.00 C ATOM 250 CD1 ILE A 17 0.886 -2.890 3.329 1.00 0.00 C ATOM 0 H ILE A 17 1.872 -1.994 6.860 1.00 0.00 H new ATOM 0 HA ILE A 17 4.317 -0.984 5.817 1.00 0.00 H new ATOM 0 HB ILE A 17 2.962 -1.133 3.609 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.121 -2.683 5.440 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.733 -1.190 4.610 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.349 -3.582 3.562 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.705 -2.710 4.315 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.529 -3.574 5.332 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.176 -3.121 3.410 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.061 -2.301 2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.456 -3.818 3.272 1.00 0.00 H new ATOM 262 N ALA A 18 1.672 0.954 5.779 1.00 0.00 N ATOM 263 CA ALA A 18 1.242 2.335 5.596 1.00 0.00 C ATOM 264 C ALA A 18 2.091 3.289 6.421 1.00 0.00 C ATOM 265 O ALA A 18 2.628 4.266 5.896 1.00 0.00 O ATOM 266 CB ALA A 18 -0.217 2.485 5.977 1.00 0.00 C ATOM 0 H ALA A 18 0.953 0.333 6.151 1.00 0.00 H new ATOM 0 HA ALA A 18 1.367 2.588 4.543 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.525 3.521 5.836 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.826 1.836 5.348 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.351 2.206 7.022 1.00 0.00 H new ATOM 272 N ALA A 19 2.251 2.979 7.702 1.00 0.00 N ATOM 273 CA ALA A 19 3.025 3.827 8.597 1.00 0.00 C ATOM 274 C ALA A 19 4.509 3.733 8.264 1.00 0.00 C ATOM 275 O ALA A 19 5.281 4.650 8.540 1.00 0.00 O ATOM 276 CB ALA A 19 2.774 3.443 10.046 1.00 0.00 C ATOM 0 H ALA A 19 1.856 2.148 8.143 1.00 0.00 H new ATOM 0 HA ALA A 19 2.706 4.860 8.459 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.361 4.088 10.700 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.715 3.561 10.275 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.066 2.405 10.203 1.00 0.00 H new ATOM 282 N GLN A 20 4.888 2.624 7.639 1.00 0.00 N ATOM 283 CA GLN A 20 6.280 2.375 7.277 1.00 0.00 C ATOM 284 C GLN A 20 6.809 3.460 6.335 1.00 0.00 C ATOM 285 O GLN A 20 7.894 3.998 6.546 1.00 0.00 O ATOM 286 CB GLN A 20 6.403 1.002 6.621 1.00 0.00 C ATOM 287 CG GLN A 20 7.827 0.553 6.342 1.00 0.00 C ATOM 288 CD GLN A 20 7.879 -0.825 5.710 1.00 0.00 C ATOM 289 OE1 GLN A 20 6.855 -1.158 4.936 1.00 0.00 O flip ATOM 290 NE2 GLN A 20 8.830 -1.581 5.908 1.00 0.00 N flip ATOM 0 H GLN A 20 4.246 1.878 7.371 1.00 0.00 H new ATOM 0 HA GLN A 20 6.882 2.398 8.186 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.924 0.264 7.264 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.850 1.013 5.682 1.00 0.00 H new ATOM 0 HG2 GLN A 20 8.310 1.273 5.681 1.00 0.00 H new ATOM 0 HG3 GLN A 20 8.393 0.545 7.273 1.00 0.00 H new ATOM 0 HE21 GLN A 20 9.599 -1.287 6.511 1.00 0.00 H new ATOM 0 HE22 GLN A 20 8.849 -2.502 5.469 1.00 0.00 H new ATOM 299 N TYR A 21 6.034 3.794 5.304 1.00 0.00 N ATOM 300 CA TYR A 21 6.453 4.831 4.361 1.00 0.00 C ATOM 301 C TYR A 21 5.667 6.124 4.557 1.00 0.00 C ATOM 302 O TYR A 21 5.702 7.019 3.711 1.00 0.00 O ATOM 303 CB TYR A 21 6.368 4.356 2.903 1.00 0.00 C ATOM 304 CG TYR A 21 5.237 3.403 2.590 1.00 0.00 C ATOM 305 CD1 TYR A 21 3.909 3.789 2.699 1.00 0.00 C ATOM 306 CD2 TYR A 21 5.512 2.113 2.163 1.00 0.00 C ATOM 307 CE1 TYR A 21 2.887 2.909 2.395 1.00 0.00 C ATOM 308 CE2 TYR A 21 4.498 1.232 1.854 1.00 0.00 C ATOM 309 CZ TYR A 21 3.187 1.633 1.971 1.00 0.00 C ATOM 310 OH TYR A 21 2.173 0.755 1.665 1.00 0.00 O ATOM 0 H TYR A 21 5.128 3.371 5.102 1.00 0.00 H new ATOM 0 HA TYR A 21 7.501 5.040 4.577 1.00 0.00 H new ATOM 0 HB2 TYR A 21 6.270 5.231 2.260 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.309 3.872 2.642 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.670 4.790 3.026 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.539 1.793 2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.857 3.221 2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.731 0.231 1.522 1.00 0.00 H new ATOM 0 HH TYR A 21 2.556 -0.101 1.381 1.00 0.00 H new ATOM 320 N GLY A 22 4.963 6.220 5.675 1.00 0.00 N ATOM 321 CA GLY A 22 4.322 7.468 6.042 1.00 0.00 C ATOM 322 C GLY A 22 3.101 7.794 5.204 1.00 0.00 C ATOM 323 O GLY A 22 2.987 8.897 4.671 1.00 0.00 O ATOM 0 H GLY A 22 4.823 5.456 6.336 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.030 7.422 7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.044 8.279 5.947 1.00 0.00 H new ATOM 327 N VAL A 23 2.207 6.831 5.057 1.00 0.00 N ATOM 328 CA VAL A 23 0.931 7.069 4.400 1.00 0.00 C ATOM 329 C VAL A 23 -0.179 6.495 5.285 1.00 0.00 C ATOM 330 O VAL A 23 0.113 5.893 6.320 1.00 0.00 O ATOM 331 CB VAL A 23 0.896 6.448 2.979 1.00 0.00 C ATOM 332 CG1 VAL A 23 0.371 5.021 2.998 1.00 0.00 C ATOM 333 CG2 VAL A 23 0.103 7.324 2.024 1.00 0.00 C ATOM 0 H VAL A 23 2.341 5.874 5.384 1.00 0.00 H new ATOM 0 HA VAL A 23 0.783 8.141 4.270 1.00 0.00 H new ATOM 0 HB VAL A 23 1.922 6.401 2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.363 4.623 1.983 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.016 4.404 3.624 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.642 5.011 3.400 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.093 6.867 1.034 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.920 7.425 2.387 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.566 8.309 1.964 1.00 0.00 H new ATOM 343 N SER A 24 -1.435 6.681 4.913 1.00 0.00 N ATOM 344 CA SER A 24 -2.528 6.198 5.740 1.00 0.00 C ATOM 345 C SER A 24 -3.265 5.035 5.079 1.00 0.00 C ATOM 346 O SER A 24 -3.305 4.913 3.848 1.00 0.00 O ATOM 347 CB SER A 24 -3.496 7.338 6.054 1.00 0.00 C ATOM 348 OG SER A 24 -2.824 8.401 6.708 1.00 0.00 O ATOM 0 H SER A 24 -1.720 7.156 4.057 1.00 0.00 H new ATOM 0 HA SER A 24 -2.102 5.827 6.672 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.950 7.701 5.132 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.306 6.971 6.684 1.00 0.00 H new ATOM 0 HG SER A 24 -3.460 9.122 6.899 1.00 0.00 H new ATOM 354 N VAL A 25 -3.846 4.182 5.909 1.00 0.00 N ATOM 355 CA VAL A 25 -4.592 3.027 5.432 1.00 0.00 C ATOM 356 C VAL A 25 -5.731 3.461 4.507 1.00 0.00 C ATOM 357 O VAL A 25 -5.978 2.835 3.478 1.00 0.00 O ATOM 358 CB VAL A 25 -5.160 2.215 6.618 1.00 0.00 C ATOM 359 CG1 VAL A 25 -5.858 0.954 6.140 1.00 0.00 C ATOM 360 CG2 VAL A 25 -4.056 1.869 7.605 1.00 0.00 C ATOM 0 H VAL A 25 -3.814 4.269 6.925 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.905 2.394 4.870 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.899 2.836 7.123 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.246 0.405 6.998 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.681 1.223 5.478 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.148 0.328 5.600 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.475 1.297 8.433 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.292 1.275 7.103 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.609 2.787 7.987 1.00 0.00 H new ATOM 370 N ALA A 26 -6.393 4.556 4.870 1.00 0.00 N ATOM 371 CA ALA A 26 -7.532 5.060 4.106 1.00 0.00 C ATOM 372 C ALA A 26 -7.160 5.393 2.661 1.00 0.00 C ATOM 373 O ALA A 26 -7.854 4.985 1.725 1.00 0.00 O ATOM 374 CB ALA A 26 -8.121 6.284 4.792 1.00 0.00 C ATOM 0 H ALA A 26 -6.160 5.114 5.692 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.278 4.266 4.073 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.969 6.652 4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.454 6.014 5.794 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.362 7.064 4.859 1.00 0.00 H new ATOM 380 N ASN A 27 -6.053 6.106 2.467 1.00 0.00 N ATOM 381 CA ASN A 27 -5.673 6.540 1.124 1.00 0.00 C ATOM 382 C ASN A 27 -5.185 5.391 0.259 1.00 0.00 C ATOM 383 O ASN A 27 -5.565 5.319 -0.910 1.00 0.00 O ATOM 384 CB ASN A 27 -4.657 7.696 1.123 1.00 0.00 C ATOM 385 CG ASN A 27 -3.754 7.731 2.328 1.00 0.00 C ATOM 386 OD1 ASN A 27 -2.753 7.039 2.382 1.00 0.00 O ATOM 387 ND2 ASN A 27 -4.091 8.575 3.292 1.00 0.00 N ATOM 0 H ASN A 27 -5.413 6.392 3.208 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.591 6.925 0.680 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.043 7.623 0.226 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.199 8.640 1.062 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.503 8.664 4.121 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.939 9.136 3.206 1.00 0.00 H new ATOM 394 N LEU A 28 -4.379 4.475 0.792 1.00 0.00 N ATOM 395 CA LEU A 28 -3.920 3.382 -0.054 1.00 0.00 C ATOM 396 C LEU A 28 -5.055 2.429 -0.413 1.00 0.00 C ATOM 397 O LEU A 28 -5.079 1.888 -1.512 1.00 0.00 O ATOM 398 CB LEU A 28 -2.666 2.658 0.473 1.00 0.00 C ATOM 399 CG LEU A 28 -2.643 2.202 1.928 1.00 0.00 C ATOM 400 CD1 LEU A 28 -3.480 0.945 2.122 1.00 0.00 C ATOM 401 CD2 LEU A 28 -1.198 1.954 2.335 1.00 0.00 C ATOM 0 H LEU A 28 -4.045 4.465 1.756 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.588 3.847 -0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.504 1.780 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.813 3.319 0.320 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.077 2.979 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.445 0.643 3.169 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.512 1.148 1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.082 0.143 1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.164 1.627 3.374 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.768 1.182 1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.626 2.875 2.226 1.00 0.00 H new ATOM 413 N ARG A 29 -6.020 2.254 0.478 1.00 0.00 N ATOM 414 CA ARG A 29 -7.211 1.483 0.136 1.00 0.00 C ATOM 415 C ARG A 29 -7.986 2.183 -0.983 1.00 0.00 C ATOM 416 O ARG A 29 -8.569 1.534 -1.852 1.00 0.00 O ATOM 417 CB ARG A 29 -8.112 1.304 1.361 1.00 0.00 C ATOM 418 CG ARG A 29 -7.507 0.433 2.449 1.00 0.00 C ATOM 419 CD ARG A 29 -8.308 0.522 3.739 1.00 0.00 C ATOM 420 NE ARG A 29 -9.658 -0.036 3.602 1.00 0.00 N ATOM 421 CZ ARG A 29 -10.773 0.699 3.524 1.00 0.00 C ATOM 422 NH1 ARG A 29 -10.712 2.022 3.627 1.00 0.00 N ATOM 423 NH2 ARG A 29 -11.948 0.104 3.370 1.00 0.00 N ATOM 0 H ARG A 29 -6.006 2.627 1.427 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.895 0.498 -0.208 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.339 2.285 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.058 0.866 1.043 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.472 -0.603 2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.479 0.742 2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.778 -0.009 4.530 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.379 1.565 4.047 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.753 -1.051 3.564 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.812 2.482 3.766 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.565 2.578 3.567 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.001 -0.913 3.311 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.799 0.663 3.310 1.00 0.00 H new ATOM 437 N SER A 30 -7.948 3.511 -0.972 1.00 0.00 N ATOM 438 CA SER A 30 -8.732 4.319 -1.897 1.00 0.00 C ATOM 439 C SER A 30 -8.237 4.194 -3.346 1.00 0.00 C ATOM 440 O SER A 30 -9.042 4.012 -4.258 1.00 0.00 O ATOM 441 CB SER A 30 -8.695 5.782 -1.443 1.00 0.00 C ATOM 442 OG SER A 30 -9.489 6.615 -2.271 1.00 0.00 O ATOM 0 H SER A 30 -7.376 4.054 -0.325 1.00 0.00 H new ATOM 0 HA SER A 30 -9.757 3.949 -1.883 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.048 5.851 -0.414 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.665 6.138 -1.451 1.00 0.00 H new ATOM 0 HG SER A 30 -9.440 7.539 -1.948 1.00 0.00 H new ATOM 448 N TRP A 31 -6.925 4.258 -3.566 1.00 0.00 N ATOM 449 CA TRP A 31 -6.398 4.178 -4.931 1.00 0.00 C ATOM 450 C TRP A 31 -6.087 2.742 -5.343 1.00 0.00 C ATOM 451 O TRP A 31 -5.677 2.493 -6.475 1.00 0.00 O ATOM 452 CB TRP A 31 -5.161 5.071 -5.138 1.00 0.00 C ATOM 453 CG TRP A 31 -4.156 5.008 -4.034 1.00 0.00 C ATOM 454 CD1 TRP A 31 -3.600 3.888 -3.503 1.00 0.00 C ATOM 455 CD2 TRP A 31 -3.574 6.115 -3.340 1.00 0.00 C ATOM 456 NE1 TRP A 31 -2.712 4.227 -2.520 1.00 0.00 N ATOM 457 CE2 TRP A 31 -2.679 5.584 -2.395 1.00 0.00 C ATOM 458 CE3 TRP A 31 -3.720 7.502 -3.418 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -1.941 6.387 -1.533 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -2.979 8.298 -2.564 1.00 0.00 C ATOM 461 CH2 TRP A 31 -2.104 7.736 -1.632 1.00 0.00 C ATOM 0 H TRP A 31 -6.220 4.363 -2.837 1.00 0.00 H new ATOM 0 HA TRP A 31 -7.192 4.554 -5.577 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -4.675 4.785 -6.071 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -5.490 6.104 -5.254 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.826 2.878 -3.812 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.162 3.569 -1.968 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.399 7.944 -4.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -1.263 5.957 -0.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -3.079 9.372 -2.619 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.544 8.385 -0.975 1.00 0.00 H new ATOM 472 N ASN A 32 -6.275 1.798 -4.431 1.00 0.00 N ATOM 473 CA ASN A 32 -6.125 0.390 -4.780 1.00 0.00 C ATOM 474 C ASN A 32 -7.481 -0.201 -5.134 1.00 0.00 C ATOM 475 O ASN A 32 -7.570 -1.204 -5.839 1.00 0.00 O ATOM 476 CB ASN A 32 -5.482 -0.408 -3.637 1.00 0.00 C ATOM 477 CG ASN A 32 -3.968 -0.412 -3.704 1.00 0.00 C ATOM 478 OD1 ASN A 32 -3.367 -1.264 -4.355 1.00 0.00 O ATOM 479 ND2 ASN A 32 -3.338 0.528 -3.020 1.00 0.00 N ATOM 0 H ASN A 32 -6.528 1.976 -3.459 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.463 0.324 -5.644 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.798 0.014 -2.683 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.845 -1.435 -3.668 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.319 0.563 -3.021 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.871 1.218 -2.491 1.00 0.00 H new ATOM 561 N ILE A 39 -3.527 -8.540 1.795 1.00 0.00 N ATOM 562 CA ILE A 39 -2.203 -7.950 1.653 1.00 0.00 C ATOM 563 C ILE A 39 -1.147 -8.980 2.055 1.00 0.00 C ATOM 564 O ILE A 39 -1.125 -9.447 3.196 1.00 0.00 O ATOM 565 CB ILE A 39 -2.039 -6.648 2.488 1.00 0.00 C ATOM 566 CG1 ILE A 39 -2.879 -5.508 1.891 1.00 0.00 C ATOM 567 CG2 ILE A 39 -0.579 -6.230 2.571 1.00 0.00 C ATOM 568 CD1 ILE A 39 -2.422 -4.126 2.321 1.00 0.00 C ATOM 0 HA ILE A 39 -2.071 -7.669 0.608 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.396 -6.856 3.497 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.842 -5.572 0.804 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.920 -5.644 2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.495 -5.317 3.161 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.000 -7.023 3.045 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.194 -6.050 1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.061 -3.372 1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.486 -4.043 3.406 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.391 -3.969 2.005 1.00 0.00 H new ATOM 580 N PHE A 40 -0.298 -9.358 1.107 1.00 0.00 N ATOM 581 CA PHE A 40 0.709 -10.383 1.349 1.00 0.00 C ATOM 582 C PHE A 40 2.000 -10.074 0.599 1.00 0.00 C ATOM 583 O PHE A 40 2.023 -9.220 -0.287 1.00 0.00 O ATOM 584 CB PHE A 40 0.176 -11.764 0.944 1.00 0.00 C ATOM 585 CG PHE A 40 -0.270 -11.863 -0.490 1.00 0.00 C ATOM 586 CD1 PHE A 40 0.627 -12.204 -1.489 1.00 0.00 C ATOM 587 CD2 PHE A 40 -1.590 -11.617 -0.838 1.00 0.00 C ATOM 588 CE1 PHE A 40 0.220 -12.299 -2.804 1.00 0.00 C ATOM 589 CE2 PHE A 40 -2.003 -11.712 -2.151 1.00 0.00 C ATOM 590 CZ PHE A 40 -1.097 -12.051 -3.136 1.00 0.00 C ATOM 0 H PHE A 40 -0.287 -8.970 0.164 1.00 0.00 H new ATOM 0 HA PHE A 40 0.931 -10.390 2.416 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.954 -12.506 1.122 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.663 -12.020 1.591 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.659 -12.398 -1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -2.303 -11.348 -0.072 1.00 0.00 H new ATOM 0 HE1 PHE A 40 0.930 -12.567 -3.572 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -3.034 -11.521 -2.408 1.00 0.00 H new ATOM 0 HZ PHE A 40 -1.418 -12.122 -4.165 1.00 0.00 H new ATOM 600 N VAL A 41 3.065 -10.784 0.954 1.00 0.00 N ATOM 601 CA VAL A 41 4.381 -10.554 0.367 1.00 0.00 C ATOM 602 C VAL A 41 4.361 -10.777 -1.145 1.00 0.00 C ATOM 603 O VAL A 41 3.881 -11.806 -1.622 1.00 0.00 O ATOM 604 CB VAL A 41 5.444 -11.473 1.009 1.00 0.00 C ATOM 605 CG1 VAL A 41 6.829 -11.172 0.456 1.00 0.00 C ATOM 606 CG2 VAL A 41 5.425 -11.331 2.525 1.00 0.00 C ATOM 0 H VAL A 41 3.042 -11.529 1.650 1.00 0.00 H new ATOM 0 HA VAL A 41 4.643 -9.515 0.565 1.00 0.00 H new ATOM 0 HB VAL A 41 5.200 -12.505 0.757 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.559 -11.832 0.924 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.833 -11.333 -0.622 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.089 -10.135 0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.180 -11.985 2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.640 -10.297 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.441 -11.609 2.904 1.00 0.00 H new ATOM 616 N GLY A 42 4.876 -9.799 -1.888 1.00 0.00 N ATOM 617 CA GLY A 42 4.908 -9.900 -3.338 1.00 0.00 C ATOM 618 C GLY A 42 3.784 -9.126 -3.995 1.00 0.00 C ATOM 619 O GLY A 42 3.810 -8.870 -5.199 1.00 0.00 O ATOM 0 H GLY A 42 5.272 -8.938 -1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.865 -9.528 -3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.842 -10.949 -3.628 1.00 0.00 H new ATOM 623 N GLN A 43 2.795 -8.757 -3.203 1.00 0.00 N ATOM 624 CA GLN A 43 1.641 -8.022 -3.702 1.00 0.00 C ATOM 625 C GLN A 43 1.994 -6.562 -3.969 1.00 0.00 C ATOM 626 O GLN A 43 2.567 -5.892 -3.114 1.00 0.00 O ATOM 627 CB GLN A 43 0.508 -8.117 -2.682 1.00 0.00 C ATOM 628 CG GLN A 43 -0.677 -7.206 -2.953 1.00 0.00 C ATOM 629 CD GLN A 43 -1.765 -7.386 -1.918 1.00 0.00 C ATOM 630 OE1 GLN A 43 -1.930 -8.469 -1.363 1.00 0.00 O ATOM 631 NE2 GLN A 43 -2.503 -6.327 -1.639 1.00 0.00 N ATOM 0 H GLN A 43 2.765 -8.955 -2.203 1.00 0.00 H new ATOM 0 HA GLN A 43 1.322 -8.463 -4.646 1.00 0.00 H new ATOM 0 HB2 GLN A 43 0.155 -9.148 -2.649 1.00 0.00 H new ATOM 0 HB3 GLN A 43 0.907 -7.885 -1.695 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.345 -6.168 -2.956 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -1.079 -7.416 -3.944 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.333 -5.445 -2.123 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.243 -6.391 -0.939 1.00 0.00 H new ATOM 640 N LYS A 44 1.660 -6.077 -5.156 1.00 0.00 N ATOM 641 CA LYS A 44 1.864 -4.675 -5.486 1.00 0.00 C ATOM 642 C LYS A 44 0.619 -3.874 -5.163 1.00 0.00 C ATOM 643 O LYS A 44 -0.396 -3.978 -5.855 1.00 0.00 O ATOM 644 CB LYS A 44 2.206 -4.487 -6.966 1.00 0.00 C ATOM 645 CG LYS A 44 3.619 -4.890 -7.334 1.00 0.00 C ATOM 646 CD LYS A 44 3.906 -4.590 -8.794 1.00 0.00 C ATOM 647 CE LYS A 44 5.216 -5.213 -9.250 1.00 0.00 C ATOM 648 NZ LYS A 44 5.495 -4.926 -10.680 1.00 0.00 N ATOM 0 H LYS A 44 1.247 -6.633 -5.905 1.00 0.00 H new ATOM 0 HA LYS A 44 2.703 -4.320 -4.887 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.506 -5.069 -7.566 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.058 -3.440 -7.231 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.330 -4.356 -6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.759 -5.954 -7.143 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.090 -4.967 -9.410 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.945 -3.511 -8.943 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.033 -4.832 -8.637 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.178 -6.291 -9.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.396 -5.367 -10.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.728 -5.312 -11.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.556 -3.898 -10.822 1.00 0.00 H new ATOM 662 N LEU A 45 0.692 -3.084 -4.109 1.00 0.00 N ATOM 663 CA LEU A 45 -0.398 -2.198 -3.770 1.00 0.00 C ATOM 664 C LEU A 45 0.035 -0.762 -4.040 1.00 0.00 C ATOM 665 O LEU A 45 1.182 -0.399 -3.778 1.00 0.00 O ATOM 666 CB LEU A 45 -0.845 -2.422 -2.308 1.00 0.00 C ATOM 667 CG LEU A 45 0.082 -1.908 -1.202 1.00 0.00 C ATOM 668 CD1 LEU A 45 -0.141 -0.428 -0.930 1.00 0.00 C ATOM 669 CD2 LEU A 45 -0.147 -2.703 0.061 1.00 0.00 C ATOM 0 H LEU A 45 1.492 -3.039 -3.477 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.268 -2.412 -4.391 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.819 -1.951 -2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.986 -3.492 -2.159 1.00 0.00 H new ATOM 0 HG LEU A 45 1.112 -2.034 -1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.533 -0.098 -0.140 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.056 0.142 -1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.173 -0.267 -0.617 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.513 -2.336 0.847 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.184 -2.592 0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.064 -3.755 -0.128 1.00 0.00 H new ATOM 681 N ILE A 46 -0.863 0.035 -4.605 1.00 0.00 N ATOM 682 CA ILE A 46 -0.546 1.416 -4.955 1.00 0.00 C ATOM 683 C ILE A 46 -0.276 2.233 -3.698 1.00 0.00 C ATOM 684 O ILE A 46 -0.960 2.085 -2.685 1.00 0.00 O ATOM 685 CB ILE A 46 -1.678 2.127 -5.761 1.00 0.00 C ATOM 686 CG1 ILE A 46 -1.905 1.507 -7.146 1.00 0.00 C ATOM 687 CG2 ILE A 46 -1.352 3.605 -5.939 1.00 0.00 C ATOM 688 CD1 ILE A 46 -2.415 0.081 -7.136 1.00 0.00 C ATOM 0 H ILE A 46 -1.816 -0.250 -4.831 1.00 0.00 H new ATOM 0 HA ILE A 46 0.339 1.363 -5.589 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.591 2.000 -5.180 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.616 2.127 -7.692 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.966 1.537 -7.699 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.150 4.088 -6.503 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.261 4.078 -4.961 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.412 3.708 -6.481 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.543 -0.267 -8.161 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.697 -0.559 -6.623 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.373 0.041 -6.617 1.00 0.00 H new ATOM 700 N VAL A 47 0.725 3.085 -3.778 1.00 0.00 N ATOM 701 CA VAL A 47 1.016 4.048 -2.749 1.00 0.00 C ATOM 702 C VAL A 47 1.632 5.287 -3.404 1.00 0.00 C ATOM 703 O VAL A 47 2.517 5.191 -4.257 1.00 0.00 O ATOM 704 CB VAL A 47 1.953 3.472 -1.659 1.00 0.00 C ATOM 705 CG1 VAL A 47 3.301 3.065 -2.234 1.00 0.00 C ATOM 706 CG2 VAL A 47 2.123 4.467 -0.522 1.00 0.00 C ATOM 0 H VAL A 47 1.365 3.125 -4.572 1.00 0.00 H new ATOM 0 HA VAL A 47 0.088 4.315 -2.243 1.00 0.00 H new ATOM 0 HB VAL A 47 1.486 2.571 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.930 2.666 -1.439 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.155 2.302 -2.999 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.785 3.935 -2.677 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.785 4.045 0.235 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.555 5.390 -0.908 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.151 4.680 -0.076 1.00 0.00 H new ATOM 716 N LYS A 48 1.093 6.438 -3.089 1.00 0.00 N ATOM 717 CA LYS A 48 1.657 7.693 -3.579 1.00 0.00 C ATOM 718 C LYS A 48 1.400 8.852 -2.624 1.00 0.00 C ATOM 719 O LYS A 48 0.489 8.813 -1.806 1.00 0.00 O ATOM 720 CB LYS A 48 1.110 8.031 -4.967 1.00 0.00 C ATOM 721 CG LYS A 48 -0.383 8.301 -4.988 1.00 0.00 C ATOM 722 CD LYS A 48 -0.836 8.821 -6.339 1.00 0.00 C ATOM 723 CE LYS A 48 -2.310 9.182 -6.330 1.00 0.00 C ATOM 724 NZ LYS A 48 -2.758 9.731 -7.636 1.00 0.00 N ATOM 0 H LYS A 48 0.268 6.543 -2.499 1.00 0.00 H new ATOM 0 HA LYS A 48 2.735 7.548 -3.644 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.634 8.907 -5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.330 7.206 -5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.923 7.384 -4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.633 9.028 -4.215 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.247 9.698 -6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.650 8.065 -7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.898 8.297 -6.088 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.499 9.914 -5.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.770 9.964 -7.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.215 10.590 -7.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.602 9.023 -8.382 1.00 0.00 H new