USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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 40 MET CE :methyl 157:sc=-0.000618 (180deg=-0.019) USER MOD Set 1.2: A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0487 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 178:sc= 0.914 (180deg=0.912) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 35 SER OG : rot 180:sc= 0.381 USER MOD Single : A 38 GLN : amide:sc= -0.0506 X(o=-0.051,f=-0.23) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 134:sc= -0.486 (180deg=-2.71!) USER MOD Single : A 45 ASN : amide:sc= -0.0384 K(o=-0.038,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 39 N THR A 13 1.742 6.635 0.111 1.00 49.53 N ATOM 40 CA THR A 13 2.135 7.398 -1.068 1.00 50.07 C ATOM 41 C THR A 13 2.912 6.531 -2.051 1.00 50.51 C ATOM 42 O THR A 13 3.526 5.536 -1.665 1.00 49.49 O ATOM 43 CB THR A 13 2.992 8.621 -0.689 1.00 50.14 C ATOM 44 OG1 THR A 13 3.314 9.366 -1.870 1.00 49.34 O ATOM 45 CG2 THR A 13 4.278 8.180 -0.006 1.00 49.73 C ATOM 0 HA THR A 13 1.215 7.743 -1.541 1.00 50.07 H new ATOM 0 HB THR A 13 2.423 9.246 -0.001 1.00 50.14 H new ATOM 0 HG1 THR A 13 3.858 10.145 -1.628 1.00 49.34 H new ATOM 0 HG21 THR A 13 4.871 9.057 0.255 1.00 49.73 H new ATOM 0 HG22 THR A 13 4.037 7.623 0.899 1.00 49.73 H new ATOM 0 HG23 THR A 13 4.849 7.544 -0.682 1.00 49.73 H new ATOM 53 N LYS A 14 2.881 6.915 -3.321 1.00 49.53 N ATOM 54 CA LYS A 14 3.547 6.149 -4.370 1.00 50.07 C ATOM 55 C LYS A 14 5.047 6.061 -4.118 1.00 50.51 C ATOM 56 O LYS A 14 5.721 5.168 -4.630 1.00 49.49 O ATOM 57 CB LYS A 14 3.279 6.772 -5.741 1.00 49.82 C ATOM 58 CG LYS A 14 3.946 8.123 -5.959 1.00 49.82 C ATOM 59 CD LYS A 14 3.585 8.705 -7.318 1.00 49.82 C ATOM 60 CE LYS A 14 4.272 10.044 -7.547 1.00 50.21 C ATOM 61 NZ LYS A 14 3.880 10.654 -8.847 1.00 49.70 N ATOM 0 H LYS A 14 2.402 7.753 -3.651 1.00 49.53 H new ATOM 0 HA LYS A 14 3.139 5.138 -4.356 1.00 50.07 H new ATOM 0 HB2 LYS A 14 3.621 6.083 -6.513 1.00 49.82 H new ATOM 0 HB3 LYS A 14 2.203 6.887 -5.870 1.00 49.82 H new ATOM 0 HG2 LYS A 14 3.640 8.813 -5.173 1.00 49.82 H new ATOM 0 HG3 LYS A 14 5.028 8.013 -5.884 1.00 49.82 H new ATOM 0 HD2 LYS A 14 3.874 8.007 -8.103 1.00 49.82 H new ATOM 0 HD3 LYS A 14 2.505 8.832 -7.386 1.00 49.82 H new ATOM 0 HE2 LYS A 14 4.018 10.726 -6.735 1.00 50.21 H new ATOM 0 HE3 LYS A 14 5.353 9.906 -7.522 1.00 50.21 H new ATOM 0 HZ1 LYS A 14 4.369 11.564 -8.965 1.00 49.70 H new ATOM 0 HZ2 LYS A 14 4.145 10.015 -9.624 1.00 49.70 H new ATOM 0 HZ3 LYS A 14 2.852 10.809 -8.862 1.00 49.70 H new ATOM 75 N GLU A 15 5.565 6.994 -3.327 1.00 49.53 N ATOM 76 CA GLU A 15 6.981 7.005 -2.979 1.00 50.07 C ATOM 77 C GLU A 15 7.354 5.782 -2.151 1.00 50.51 C ATOM 78 O GLU A 15 8.464 5.260 -2.262 1.00 49.49 O ATOM 79 CB GLU A 15 7.336 8.284 -2.217 1.00 49.82 C ATOM 80 CG GLU A 15 7.235 9.557 -3.045 1.00 49.72 C ATOM 81 CD GLU A 15 8.133 9.499 -4.249 1.00 50.62 C ATOM 82 OE1 GLU A 15 9.286 9.176 -4.091 1.00 49.24 O ATOM 83 OE2 GLU A 15 7.642 9.668 -5.340 1.00 49.24 O ATOM 0 H GLU A 15 5.024 7.754 -2.914 1.00 49.53 H new ATOM 0 HA GLU A 15 7.552 6.976 -3.907 1.00 50.07 H new ATOM 0 HB2 GLU A 15 6.676 8.373 -1.354 1.00 49.82 H new ATOM 0 HB3 GLU A 15 8.352 8.194 -1.834 1.00 49.82 H new ATOM 0 HG2 GLU A 15 6.203 9.704 -3.365 1.00 49.72 H new ATOM 0 HG3 GLU A 15 7.503 10.416 -2.430 1.00 49.72 H new ATOM 90 N GLU A 16 6.421 5.329 -1.321 1.00 49.53 N ATOM 91 CA GLU A 16 6.624 4.125 -0.524 1.00 50.07 C ATOM 92 C GLU A 16 6.576 2.874 -1.392 1.00 50.51 C ATOM 93 O GLU A 16 7.294 1.907 -1.144 1.00 49.49 O ATOM 94 CB GLU A 16 5.575 4.035 0.586 1.00 49.82 C ATOM 95 CG GLU A 16 5.732 5.074 1.687 1.00 49.72 C ATOM 96 CD GLU A 16 4.596 5.007 2.668 1.00 50.62 C ATOM 97 OE1 GLU A 16 3.706 4.216 2.466 1.00 49.24 O ATOM 98 OE2 GLU A 16 4.671 5.665 3.680 1.00 49.24 O ATOM 0 H GLU A 16 5.516 5.778 -1.183 1.00 49.53 H new ATOM 0 HA GLU A 16 7.614 4.188 -0.072 1.00 50.07 H new ATOM 0 HB2 GLU A 16 4.585 4.140 0.143 1.00 49.82 H new ATOM 0 HB3 GLU A 16 5.620 3.041 1.032 1.00 49.82 H new ATOM 0 HG2 GLU A 16 6.676 4.914 2.209 1.00 49.72 H new ATOM 0 HG3 GLU A 16 5.776 6.070 1.246 1.00 49.72 H new ATOM 105 N ALA A 17 5.725 2.901 -2.412 1.00 49.53 N ATOM 106 CA ALA A 17 5.684 1.832 -3.404 1.00 50.07 C ATOM 107 C ALA A 17 6.992 1.748 -4.179 1.00 50.51 C ATOM 108 O ALA A 17 7.488 0.658 -4.462 1.00 49.49 O ATOM 109 CB ALA A 17 4.513 2.037 -4.355 1.00 49.73 C ATOM 0 H ALA A 17 5.054 3.652 -2.574 1.00 49.53 H new ATOM 0 HA ALA A 17 5.547 0.888 -2.877 1.00 50.07 H new ATOM 0 HB1 ALA A 17 4.495 1.232 -5.089 1.00 49.73 H new ATOM 0 HB2 ALA A 17 3.581 2.033 -3.790 1.00 49.73 H new ATOM 0 HB3 ALA A 17 4.623 2.993 -4.867 1.00 49.73 H new ATOM 115 N LYS A 18 7.549 2.906 -4.517 1.00 49.53 N ATOM 116 CA LYS A 18 8.831 2.967 -5.208 1.00 50.07 C ATOM 117 C LYS A 18 9.931 2.307 -4.387 1.00 50.51 C ATOM 118 O LYS A 18 10.725 1.526 -4.910 1.00 49.49 O ATOM 119 CB LYS A 18 9.205 4.418 -5.516 1.00 49.82 C ATOM 120 CG LYS A 18 8.349 5.074 -6.592 1.00 49.82 C ATOM 121 CD LYS A 18 8.731 6.532 -6.792 1.00 49.82 C ATOM 122 CE LYS A 18 7.841 7.201 -7.829 1.00 50.21 C ATOM 123 NZ LYS A 18 8.168 8.644 -7.997 1.00 49.70 N ATOM 0 H LYS A 18 7.132 3.816 -4.323 1.00 49.53 H new ATOM 0 HA LYS A 18 8.730 2.420 -6.146 1.00 50.07 H new ATOM 0 HB2 LYS A 18 9.126 5.003 -4.600 1.00 49.82 H new ATOM 0 HB3 LYS A 18 10.249 4.453 -5.828 1.00 49.82 H new ATOM 0 HG2 LYS A 18 8.465 4.534 -7.531 1.00 49.82 H new ATOM 0 HG3 LYS A 18 7.297 5.007 -6.314 1.00 49.82 H new ATOM 0 HD2 LYS A 18 8.651 7.064 -5.844 1.00 49.82 H new ATOM 0 HD3 LYS A 18 9.772 6.597 -7.107 1.00 49.82 H new ATOM 0 HE2 LYS A 18 7.952 6.690 -8.786 1.00 50.21 H new ATOM 0 HE3 LYS A 18 6.797 7.098 -7.532 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 7.562 9.054 -8.736 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 8.005 9.144 -7.100 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 9.166 8.744 -8.273 1.00 49.70 H new ATOM 137 N GLN A 19 9.972 2.626 -3.097 1.00 49.53 N ATOM 138 CA GLN A 19 10.963 2.050 -2.197 1.00 50.07 C ATOM 139 C GLN A 19 10.792 0.540 -2.082 1.00 50.51 C ATOM 140 O GLN A 19 11.772 -0.202 -2.020 1.00 49.49 O ATOM 141 CB GLN A 19 10.862 2.688 -0.809 1.00 49.82 C ATOM 142 CG GLN A 19 11.349 4.125 -0.748 1.00 49.82 C ATOM 143 CD GLN A 19 11.131 4.754 0.615 1.00 50.55 C ATOM 144 OE1 GLN A 19 10.551 4.136 1.513 1.00 49.45 O ATOM 145 NE2 GLN A 19 11.591 5.989 0.777 1.00 49.38 N ATOM 0 H GLN A 19 9.329 3.281 -2.652 1.00 49.53 H new ATOM 0 HA GLN A 19 11.948 2.255 -2.616 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.823 2.654 -0.480 1.00 49.82 H new ATOM 0 HB3 GLN A 19 11.439 2.090 -0.104 1.00 49.82 H new ATOM 0 HG2 GLN A 19 12.410 4.156 -0.994 1.00 49.82 H new ATOM 0 HG3 GLN A 19 10.829 4.714 -1.504 1.00 49.82 H new ATOM 0 HE21 GLN A 19 12.064 6.462 0.007 1.00 49.38 H new ATOM 0 HE22 GLN A 19 11.471 6.465 1.671 1.00 49.38 H new ATOM 154 N ALA A 20 9.541 0.092 -2.055 1.00 49.53 N ATOM 155 CA ALA A 20 9.240 -1.334 -2.014 1.00 50.07 C ATOM 156 C ALA A 20 9.862 -2.062 -3.198 1.00 50.51 C ATOM 157 O ALA A 20 10.461 -3.127 -3.040 1.00 49.49 O ATOM 158 CB ALA A 20 7.734 -1.555 -1.984 1.00 49.73 C ATOM 0 H ALA A 20 8.719 0.696 -2.061 1.00 49.53 H new ATOM 0 HA ALA A 20 9.674 -1.745 -1.103 1.00 50.07 H new ATOM 0 HB1 ALA A 20 7.524 -2.624 -1.954 1.00 49.73 H new ATOM 0 HB2 ALA A 20 7.314 -1.077 -1.099 1.00 49.73 H new ATOM 0 HB3 ALA A 20 7.285 -1.122 -2.878 1.00 49.73 H new ATOM 164 N PHE A 21 9.718 -1.484 -4.386 1.00 49.53 N ATOM 165 CA PHE A 21 10.290 -2.063 -5.595 1.00 50.07 C ATOM 166 C PHE A 21 11.812 -2.003 -5.570 1.00 50.51 C ATOM 167 O PHE A 21 12.487 -2.938 -5.998 1.00 49.49 O ATOM 168 CB PHE A 21 9.756 -1.345 -6.836 1.00 49.82 C ATOM 169 CG PHE A 21 8.423 -1.855 -7.306 1.00 50.00 C ATOM 170 CD1 PHE A 21 8.322 -3.076 -7.955 1.00 49.88 C ATOM 171 CD2 PHE A 21 7.268 -1.116 -7.097 1.00 49.88 C ATOM 172 CE1 PHE A 21 7.098 -3.548 -8.389 1.00 49.88 C ATOM 173 CE2 PHE A 21 6.042 -1.585 -7.530 1.00 49.88 C ATOM 174 CZ PHE A 21 5.957 -2.801 -8.175 1.00 49.88 C ATOM 0 H PHE A 21 9.209 -0.613 -4.537 1.00 49.53 H new ATOM 0 HA PHE A 21 9.992 -3.111 -5.635 1.00 50.07 H new ATOM 0 HB2 PHE A 21 9.671 -0.280 -6.620 1.00 49.82 H new ATOM 0 HB3 PHE A 21 10.480 -1.449 -7.644 1.00 49.82 H new ATOM 0 HD1 PHE A 21 9.211 -3.666 -8.123 1.00 49.88 H new ATOM 0 HD2 PHE A 21 7.327 -0.164 -6.591 1.00 49.88 H new ATOM 0 HE1 PHE A 21 7.034 -4.500 -8.895 1.00 49.88 H new ATOM 0 HE2 PHE A 21 5.150 -0.999 -7.363 1.00 49.88 H new ATOM 0 HZ PHE A 21 4.999 -3.168 -8.512 1.00 49.88 H new ATOM 184 N LYS A 22 12.347 -0.896 -5.064 1.00 49.53 N ATOM 185 CA LYS A 22 13.790 -0.707 -4.991 1.00 50.07 C ATOM 186 C LYS A 22 14.442 -1.776 -4.123 1.00 50.51 C ATOM 187 O LYS A 22 15.506 -2.297 -4.456 1.00 49.49 O ATOM 188 CB LYS A 22 14.122 0.684 -4.450 1.00 49.82 C ATOM 189 CG LYS A 22 13.876 1.818 -5.437 1.00 49.82 C ATOM 190 CD LYS A 22 14.170 3.172 -4.808 1.00 49.82 C ATOM 191 CE LYS A 22 13.908 4.306 -5.789 1.00 50.21 C ATOM 192 NZ LYS A 22 14.218 5.636 -5.197 1.00 49.70 N ATOM 0 H LYS A 22 11.801 -0.116 -4.698 1.00 49.53 H new ATOM 0 HA LYS A 22 14.189 -0.798 -6.001 1.00 50.07 H new ATOM 0 HB2 LYS A 22 13.528 0.863 -3.554 1.00 49.82 H new ATOM 0 HB3 LYS A 22 15.169 0.703 -4.147 1.00 49.82 H new ATOM 0 HG2 LYS A 22 14.504 1.679 -6.317 1.00 49.82 H new ATOM 0 HG3 LYS A 22 12.841 1.789 -5.776 1.00 49.82 H new ATOM 0 HD2 LYS A 22 13.551 3.305 -3.921 1.00 49.82 H new ATOM 0 HD3 LYS A 22 15.209 3.205 -4.480 1.00 49.82 H new ATOM 0 HE2 LYS A 22 14.512 4.158 -6.684 1.00 50.21 H new ATOM 0 HE3 LYS A 22 12.864 4.282 -6.101 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 14.026 6.381 -5.897 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 13.624 5.789 -4.357 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 15.221 5.669 -4.923 1.00 49.70 H new ATOM 206 N GLU A 23 13.797 -2.098 -3.007 1.00 49.53 N ATOM 207 CA GLU A 23 14.301 -3.121 -2.098 1.00 50.07 C ATOM 208 C GLU A 23 14.398 -4.474 -2.792 1.00 50.51 C ATOM 209 O GLU A 23 15.390 -5.187 -2.646 1.00 49.49 O ATOM 210 CB GLU A 23 13.407 -3.228 -0.861 1.00 49.82 C ATOM 211 CG GLU A 23 13.537 -2.063 0.110 1.00 49.72 C ATOM 212 CD GLU A 23 12.563 -2.190 1.249 1.00 50.62 C ATOM 213 OE1 GLU A 23 11.786 -3.114 1.240 1.00 49.24 O ATOM 214 OE2 GLU A 23 12.668 -1.430 2.182 1.00 49.24 O ATOM 0 H GLU A 23 12.923 -1.665 -2.710 1.00 49.53 H new ATOM 0 HA GLU A 23 15.302 -2.825 -1.786 1.00 50.07 H new ATOM 0 HB2 GLU A 23 12.368 -3.303 -1.183 1.00 49.82 H new ATOM 0 HB3 GLU A 23 13.645 -4.152 -0.335 1.00 49.82 H new ATOM 0 HG2 GLU A 23 14.554 -2.024 0.501 1.00 49.72 H new ATOM 0 HG3 GLU A 23 13.362 -1.125 -0.418 1.00 49.72 H new ATOM 221 N LEU A 24 13.361 -4.821 -3.547 1.00 49.53 N ATOM 222 CA LEU A 24 13.350 -6.067 -4.305 1.00 50.07 C ATOM 223 C LEU A 24 14.407 -6.056 -5.400 1.00 50.51 C ATOM 224 O LEU A 24 15.032 -7.078 -5.684 1.00 49.49 O ATOM 225 CB LEU A 24 11.959 -6.306 -4.908 1.00 49.82 C ATOM 226 CG LEU A 24 10.854 -6.627 -3.893 1.00 49.91 C ATOM 227 CD1 LEU A 24 9.501 -6.669 -4.590 1.00 49.73 C ATOM 228 CD2 LEU A 24 11.154 -7.957 -3.218 1.00 49.73 C ATOM 0 H LEU A 24 12.517 -4.257 -3.650 1.00 49.53 H new ATOM 0 HA LEU A 24 13.586 -6.882 -3.621 1.00 50.07 H new ATOM 0 HB2 LEU A 24 11.667 -5.419 -5.471 1.00 49.82 H new ATOM 0 HB3 LEU A 24 12.026 -7.128 -5.621 1.00 49.82 H new ATOM 0 HG LEU A 24 10.822 -5.847 -3.132 1.00 49.91 H new ATOM 0 HD11 LEU A 24 8.723 -6.898 -3.861 1.00 49.73 H new ATOM 0 HD12 LEU A 24 9.297 -5.701 -5.047 1.00 49.73 H new ATOM 0 HD13 LEU A 24 9.513 -7.439 -5.361 1.00 49.73 H new ATOM 0 HD21 LEU A 24 10.369 -8.184 -2.497 1.00 49.73 H new ATOM 0 HD22 LEU A 24 11.196 -8.745 -3.970 1.00 49.73 H new ATOM 0 HD23 LEU A 24 12.113 -7.896 -2.703 1.00 49.73 H new ATOM 240 N LEU A 25 14.604 -4.893 -6.014 1.00 49.53 N ATOM 241 CA LEU A 25 15.626 -4.734 -7.041 1.00 50.07 C ATOM 242 C LEU A 25 17.019 -4.988 -6.478 1.00 50.51 C ATOM 243 O LEU A 25 17.880 -5.551 -7.155 1.00 49.49 O ATOM 244 CB LEU A 25 15.547 -3.329 -7.653 1.00 49.82 C ATOM 245 CG LEU A 25 14.681 -3.216 -8.915 1.00 49.91 C ATOM 246 CD1 LEU A 25 13.535 -4.217 -8.853 1.00 49.73 C ATOM 247 CD2 LEU A 25 14.150 -1.795 -9.042 1.00 49.73 C ATOM 0 H LEU A 25 14.069 -4.047 -5.817 1.00 49.53 H new ATOM 0 HA LEU A 25 15.440 -5.473 -7.821 1.00 50.07 H new ATOM 0 HB2 LEU A 25 15.157 -2.643 -6.901 1.00 49.82 H new ATOM 0 HB3 LEU A 25 16.557 -2.997 -7.893 1.00 49.82 H new ATOM 0 HG LEU A 25 15.286 -3.444 -9.793 1.00 49.91 H new ATOM 0 HD11 LEU A 25 12.926 -4.129 -9.753 1.00 49.73 H new ATOM 0 HD12 LEU A 25 13.938 -5.228 -8.785 1.00 49.73 H new ATOM 0 HD13 LEU A 25 12.920 -4.012 -7.977 1.00 49.73 H new ATOM 0 HD21 LEU A 25 13.535 -1.715 -9.938 1.00 49.73 H new ATOM 0 HD22 LEU A 25 13.548 -1.552 -8.166 1.00 49.73 H new ATOM 0 HD23 LEU A 25 14.986 -1.099 -9.112 1.00 49.73 H new ATOM 259 N LYS A 26 17.234 -4.570 -5.235 1.00 49.53 N ATOM 260 CA LYS A 26 18.500 -4.813 -4.554 1.00 50.07 C ATOM 261 C LYS A 26 18.681 -6.291 -4.236 1.00 50.51 C ATOM 262 O LYS A 26 19.777 -6.835 -4.367 1.00 49.49 O ATOM 263 CB LYS A 26 18.585 -3.985 -3.271 1.00 49.82 C ATOM 264 CG LYS A 26 18.739 -2.487 -3.497 1.00 49.82 C ATOM 265 CD LYS A 26 18.762 -1.728 -2.179 1.00 49.82 C ATOM 266 CE LYS A 26 18.847 -0.225 -2.406 1.00 50.21 C ATOM 267 NZ LYS A 26 18.854 0.532 -1.125 1.00 49.70 N ATOM 0 H LYS A 26 16.547 -4.061 -4.679 1.00 49.53 H new ATOM 0 HA LYS A 26 19.303 -4.509 -5.226 1.00 50.07 H new ATOM 0 HB2 LYS A 26 17.686 -4.160 -2.680 1.00 49.82 H new ATOM 0 HB3 LYS A 26 19.429 -4.339 -2.680 1.00 49.82 H new ATOM 0 HG2 LYS A 26 19.660 -2.293 -4.047 1.00 49.82 H new ATOM 0 HG3 LYS A 26 17.917 -2.124 -4.114 1.00 49.82 H new ATOM 0 HD2 LYS A 26 17.864 -1.961 -1.607 1.00 49.82 H new ATOM 0 HD3 LYS A 26 19.613 -2.056 -1.583 1.00 49.82 H new ATOM 0 HE2 LYS A 26 19.751 0.006 -2.969 1.00 50.21 H new ATOM 0 HE3 LYS A 26 18.002 0.098 -3.014 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 18.913 1.551 -1.324 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 17.980 0.332 -0.599 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 19.675 0.243 -0.555 1.00 49.70 H new ATOM 281 N GLU A 27 17.598 -6.938 -3.818 1.00 49.53 N ATOM 282 CA GLU A 27 17.634 -8.356 -3.482 1.00 50.07 C ATOM 283 C GLU A 27 18.003 -9.200 -4.696 1.00 50.51 C ATOM 284 O GLU A 27 18.707 -10.203 -4.575 1.00 49.49 O ATOM 285 CB GLU A 27 16.285 -8.808 -2.919 1.00 49.82 C ATOM 286 CG GLU A 27 15.988 -8.300 -1.516 1.00 49.72 C ATOM 287 CD GLU A 27 14.618 -8.718 -1.061 1.00 50.62 C ATOM 288 OE1 GLU A 27 13.920 -9.335 -1.830 1.00 49.24 O ATOM 289 OE2 GLU A 27 14.308 -8.520 0.091 1.00 49.24 O ATOM 0 H GLU A 27 16.683 -6.502 -3.704 1.00 49.53 H new ATOM 0 HA GLU A 27 18.401 -8.499 -2.721 1.00 50.07 H new ATOM 0 HB2 GLU A 27 15.494 -8.471 -3.589 1.00 49.82 H new ATOM 0 HB3 GLU A 27 16.255 -9.898 -2.912 1.00 49.82 H new ATOM 0 HG2 GLU A 27 16.736 -8.683 -0.822 1.00 49.72 H new ATOM 0 HG3 GLU A 27 16.063 -7.213 -1.497 1.00 49.72 H new ATOM 296 N LYS A 28 17.524 -8.788 -5.864 1.00 49.53 N ATOM 297 CA LYS A 28 17.811 -9.500 -7.104 1.00 50.07 C ATOM 298 C LYS A 28 19.004 -8.890 -7.828 1.00 50.51 C ATOM 299 O LYS A 28 19.342 -9.296 -8.939 1.00 49.49 O ATOM 300 CB LYS A 28 16.584 -9.499 -8.018 1.00 49.82 C ATOM 301 CG LYS A 28 15.379 -10.242 -7.457 1.00 49.82 C ATOM 302 CD LYS A 28 15.699 -11.709 -7.213 1.00 49.82 C ATOM 303 CE LYS A 28 14.489 -12.458 -6.671 1.00 50.21 C ATOM 304 NZ LYS A 28 14.817 -13.865 -6.319 1.00 49.70 N ATOM 0 H LYS A 28 16.934 -7.964 -5.979 1.00 49.53 H new ATOM 0 HA LYS A 28 18.060 -10.529 -6.846 1.00 50.07 H new ATOM 0 HB2 LYS A 28 16.297 -8.467 -8.219 1.00 49.82 H new ATOM 0 HB3 LYS A 28 16.858 -9.946 -8.974 1.00 49.82 H new ATOM 0 HG2 LYS A 28 15.064 -9.776 -6.523 1.00 49.82 H new ATOM 0 HG3 LYS A 28 14.543 -10.161 -8.152 1.00 49.82 H new ATOM 0 HD2 LYS A 28 16.028 -12.171 -8.144 1.00 49.82 H new ATOM 0 HD3 LYS A 28 16.526 -11.790 -6.507 1.00 49.82 H new ATOM 0 HE2 LYS A 28 14.109 -11.943 -5.789 1.00 50.21 H new ATOM 0 HE3 LYS A 28 13.692 -12.447 -7.415 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 13.966 -14.339 -5.954 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 15.156 -14.365 -7.166 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 15.559 -13.877 -5.590 1.00 49.70 H new ATOM 318 N ARG A 29 19.638 -7.912 -7.190 1.00 49.53 N ATOM 319 CA ARG A 29 20.794 -7.241 -7.773 1.00 50.07 C ATOM 320 C ARG A 29 20.548 -6.892 -9.235 1.00 50.51 C ATOM 321 O ARG A 29 21.305 -7.300 -10.117 1.00 49.49 O ATOM 322 CB ARG A 29 22.074 -8.047 -7.601 1.00 49.82 C ATOM 323 CG ARG A 29 22.509 -8.255 -6.159 1.00 49.82 C ATOM 324 CD ARG A 29 23.823 -8.932 -6.008 1.00 50.20 C ATOM 325 NE ARG A 29 24.167 -9.280 -4.638 1.00 49.30 N ATOM 326 CZ ARG A 29 25.303 -9.901 -4.270 1.00 50.64 C ATOM 327 NH1 ARG A 29 26.190 -10.279 -5.164 1.00 49.20 N ATOM 328 NH2 ARG A 29 25.494 -10.144 -2.985 1.00 49.20 N ATOM 0 H ARG A 29 19.371 -7.566 -6.268 1.00 49.53 H new ATOM 0 HA ARG A 29 20.933 -6.309 -7.225 1.00 50.07 H new ATOM 0 HB2 ARG A 29 21.938 -9.022 -8.069 1.00 49.82 H new ATOM 0 HB3 ARG A 29 22.878 -7.545 -8.139 1.00 49.82 H new ATOM 0 HG2 ARG A 29 22.554 -7.286 -5.662 1.00 49.82 H new ATOM 0 HG3 ARG A 29 21.749 -8.843 -5.644 1.00 49.82 H new ATOM 0 HD2 ARG A 29 23.821 -9.840 -6.611 1.00 50.20 H new ATOM 0 HD3 ARG A 29 24.601 -8.283 -6.411 1.00 50.20 H new ATOM 0 HE ARG A 29 23.501 -9.036 -3.905 1.00 49.30 H new ATOM 0 HH11 ARG A 29 26.023 -10.103 -6.155 1.00 49.20 H new ATOM 0 HH12 ARG A 29 27.045 -10.748 -4.867 1.00 49.20 H new ATOM 0 HH21 ARG A 29 24.790 -9.862 -2.303 1.00 49.20 H new ATOM 0 HH22 ARG A 29 26.345 -10.613 -2.676 1.00 49.20 H new ATOM 342 N VAL A 30 19.486 -6.134 -9.486 1.00 49.53 N ATOM 343 CA VAL A 30 19.130 -5.740 -10.845 1.00 50.07 C ATOM 344 C VAL A 30 20.142 -4.755 -11.415 1.00 50.51 C ATOM 345 O VAL A 30 20.352 -3.676 -10.863 1.00 49.49 O ATOM 346 CB VAL A 30 17.727 -5.109 -10.900 1.00 49.91 C ATOM 347 CG1 VAL A 30 17.412 -4.633 -12.310 1.00 49.73 C ATOM 348 CG2 VAL A 30 16.676 -6.103 -10.429 1.00 49.73 C ATOM 0 H VAL A 30 18.856 -5.780 -8.766 1.00 49.53 H new ATOM 0 HA VAL A 30 19.133 -6.649 -11.447 1.00 50.07 H new ATOM 0 HB VAL A 30 17.711 -4.248 -10.232 1.00 49.91 H new ATOM 0 HG11 VAL A 30 16.416 -4.190 -12.330 1.00 49.73 H new ATOM 0 HG12 VAL A 30 18.147 -3.888 -12.615 1.00 49.73 H new ATOM 0 HG13 VAL A 30 17.446 -5.479 -12.996 1.00 49.73 H new ATOM 0 HG21 VAL A 30 15.691 -5.640 -10.475 1.00 49.73 H new ATOM 0 HG22 VAL A 30 16.693 -6.983 -11.072 1.00 49.73 H new ATOM 0 HG23 VAL A 30 16.890 -6.400 -9.402 1.00 49.73 H new ATOM 358 N PRO A 31 20.768 -5.134 -12.526 1.00 49.71 N ATOM 359 CA PRO A 31 21.796 -4.308 -13.146 1.00 50.02 C ATOM 360 C PRO A 31 21.274 -2.906 -13.438 1.00 50.51 C ATOM 361 O PRO A 31 20.105 -2.728 -13.780 1.00 49.49 O ATOM 362 CB PRO A 31 22.164 -5.067 -14.431 1.00 49.82 C ATOM 363 CG PRO A 31 21.815 -6.503 -14.147 1.00 49.82 C ATOM 364 CD PRO A 31 20.412 -6.293 -13.355 1.00 50.00 C ATOM 0 HA PRO A 31 22.662 -4.157 -12.501 1.00 50.02 H new ATOM 0 HB2 PRO A 31 21.607 -4.687 -15.287 1.00 49.82 H new ATOM 0 HB3 PRO A 31 23.223 -4.957 -14.665 1.00 49.82 H new ATOM 0 HG2 PRO A 31 21.697 -7.092 -15.056 1.00 49.82 H new ATOM 0 HG3 PRO A 31 22.568 -7.004 -13.538 1.00 49.82 H new ATOM 0 HD2 PRO A 31 19.579 -6.086 -14.027 1.00 50.00 H new ATOM 0 HD3 PRO A 31 20.133 -7.163 -12.760 1.00 50.00 H new ATOM 372 N SER A 32 22.148 -1.915 -13.300 1.00 49.53 N ATOM 373 CA SER A 32 21.779 -0.529 -13.561 1.00 50.07 C ATOM 374 C SER A 32 21.484 -0.306 -15.038 1.00 50.51 C ATOM 375 O SER A 32 20.880 0.699 -15.417 1.00 49.49 O ATOM 376 CB SER A 32 22.885 0.401 -13.098 1.00 50.05 C ATOM 377 OG SER A 32 24.055 0.244 -13.853 1.00 49.34 O ATOM 0 H SER A 32 23.117 -2.046 -13.009 1.00 49.53 H new ATOM 0 HA SER A 32 20.870 -0.308 -13.001 1.00 50.07 H new ATOM 0 HB2 SER A 32 22.544 1.434 -13.169 1.00 50.05 H new ATOM 0 HB3 SER A 32 23.103 0.209 -12.047 1.00 50.05 H new ATOM 0 HG SER A 32 24.742 0.861 -13.525 1.00 49.34 H new ATOM 383 N ASN A 33 21.912 -1.249 -15.872 1.00 49.53 N ATOM 384 CA ASN A 33 21.680 -1.165 -17.308 1.00 50.07 C ATOM 385 C ASN A 33 20.323 -1.748 -17.683 1.00 50.51 C ATOM 386 O ASN A 33 19.850 -1.575 -18.806 1.00 49.49 O ATOM 387 CB ASN A 33 22.782 -1.857 -18.089 1.00 49.82 C ATOM 388 CG ASN A 33 24.102 -1.138 -18.040 1.00 50.55 C ATOM 389 OD1 ASN A 33 24.160 0.083 -17.858 1.00 49.45 O ATOM 390 ND2 ASN A 33 25.155 -1.876 -18.281 1.00 49.38 N ATOM 0 H ASN A 33 22.422 -2.081 -15.576 1.00 49.53 H new ATOM 0 HA ASN A 33 21.686 -0.108 -17.573 1.00 50.07 H new ATOM 0 HB2 ASN A 33 22.913 -2.866 -17.698 1.00 49.82 H new ATOM 0 HB3 ASN A 33 22.471 -1.956 -19.129 1.00 49.82 H new ATOM 0 HD21 ASN A 33 26.079 -1.447 -18.326 1.00 49.38 H new ATOM 0 HD22 ASN A 33 25.052 -2.881 -18.424 1.00 49.38 H new ATOM 397 N ALA A 34 19.702 -2.441 -16.735 1.00 49.53 N ATOM 398 CA ALA A 34 18.388 -3.035 -16.958 1.00 50.07 C ATOM 399 C ALA A 34 17.286 -1.989 -16.849 1.00 50.51 C ATOM 400 O ALA A 34 17.383 -1.050 -16.061 1.00 49.49 O ATOM 401 CB ALA A 34 18.146 -4.169 -15.971 1.00 49.73 C ATOM 0 H ALA A 34 20.087 -2.606 -15.805 1.00 49.53 H new ATOM 0 HA ALA A 34 18.367 -3.440 -17.970 1.00 50.07 H new ATOM 0 HB1 ALA A 34 17.162 -4.603 -16.149 1.00 49.73 H new ATOM 0 HB2 ALA A 34 18.910 -4.935 -16.103 1.00 49.73 H new ATOM 0 HB3 ALA A 34 18.193 -3.782 -14.953 1.00 49.73 H new ATOM 407 N SER A 35 16.236 -2.160 -17.647 1.00 49.53 N ATOM 408 CA SER A 35 15.107 -1.237 -17.635 1.00 50.07 C ATOM 409 C SER A 35 14.226 -1.460 -16.413 1.00 50.51 C ATOM 410 O SER A 35 14.291 -2.509 -15.772 1.00 49.49 O ATOM 411 CB SER A 35 14.296 -1.389 -18.906 1.00 50.05 C ATOM 412 OG SER A 35 13.610 -2.610 -18.951 1.00 49.34 O ATOM 0 H SER A 35 16.144 -2.930 -18.310 1.00 49.53 H new ATOM 0 HA SER A 35 15.499 -0.221 -17.584 1.00 50.07 H new ATOM 0 HB2 SER A 35 13.581 -0.569 -18.980 1.00 50.05 H new ATOM 0 HB3 SER A 35 14.958 -1.313 -19.769 1.00 50.05 H new ATOM 0 HG SER A 35 13.099 -2.667 -19.785 1.00 49.34 H new ATOM 418 N TRP A 36 13.401 -0.468 -16.095 1.00 49.53 N ATOM 419 CA TRP A 36 12.446 -0.587 -15.000 1.00 50.07 C ATOM 420 C TRP A 36 11.520 -1.780 -15.205 1.00 50.51 C ATOM 421 O TRP A 36 11.049 -2.383 -14.241 1.00 49.49 O ATOM 422 CB TRP A 36 11.624 0.696 -14.868 1.00 49.82 C ATOM 423 CG TRP A 36 10.686 0.928 -16.015 1.00 49.97 C ATOM 424 CD1 TRP A 36 10.967 1.579 -17.179 1.00 50.03 C ATOM 425 CD2 TRP A 36 9.319 0.510 -16.107 1.00 49.98 C ATOM 426 NE1 TRP A 36 9.861 1.595 -17.991 1.00 49.39 N ATOM 427 CE2 TRP A 36 8.835 0.942 -17.355 1.00 50.13 C ATOM 428 CE3 TRP A 36 8.457 -0.190 -15.253 1.00 49.88 C ATOM 429 CZ2 TRP A 36 7.535 0.702 -17.771 1.00 49.88 C ATOM 430 CZ3 TRP A 36 7.154 -0.431 -15.672 1.00 49.88 C ATOM 431 CH2 TRP A 36 6.706 0.001 -16.894 1.00 49.88 C ATOM 0 H TRP A 36 13.375 0.428 -16.581 1.00 49.53 H new ATOM 0 HA TRP A 36 13.010 -0.745 -14.081 1.00 50.07 H new ATOM 0 HB2 TRP A 36 11.050 0.656 -13.942 1.00 49.82 H new ATOM 0 HB3 TRP A 36 12.302 1.545 -14.786 1.00 49.82 H new ATOM 0 HD1 TRP A 36 11.922 2.019 -17.426 1.00 50.03 H new ATOM 0 HE1 TRP A 36 9.810 2.022 -18.916 1.00 49.39 H new ATOM 0 HE3 TRP A 36 8.798 -0.535 -14.288 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 7.179 1.043 -18.732 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 6.480 -0.970 -15.022 1.00 49.88 H new ATOM 0 HH2 TRP A 36 5.687 -0.206 -17.185 1.00 49.88 H new ATOM 442 N GLU A 37 11.266 -2.116 -16.465 1.00 49.53 N ATOM 443 CA GLU A 37 10.421 -3.258 -16.797 1.00 50.07 C ATOM 444 C GLU A 37 11.146 -4.572 -16.541 1.00 50.51 C ATOM 445 O GLU A 37 10.613 -5.469 -15.887 1.00 49.49 O ATOM 446 CB GLU A 37 9.969 -3.181 -18.258 1.00 49.82 C ATOM 447 CG GLU A 37 9.022 -4.295 -18.680 1.00 49.72 C ATOM 448 CD GLU A 37 8.608 -4.143 -20.118 1.00 50.62 C ATOM 449 OE1 GLU A 37 9.038 -3.204 -20.744 1.00 49.24 O ATOM 450 OE2 GLU A 37 7.952 -5.024 -20.622 1.00 49.24 O ATOM 0 H GLU A 37 11.633 -1.614 -17.273 1.00 49.53 H new ATOM 0 HA GLU A 37 9.543 -3.223 -16.152 1.00 50.07 H new ATOM 0 HB2 GLU A 37 9.480 -2.221 -18.425 1.00 49.82 H new ATOM 0 HB3 GLU A 37 10.849 -3.206 -18.900 1.00 49.82 H new ATOM 0 HG2 GLU A 37 9.507 -5.261 -18.539 1.00 49.72 H new ATOM 0 HG3 GLU A 37 8.138 -4.286 -18.042 1.00 49.72 H new ATOM 457 N GLN A 38 12.364 -4.682 -17.062 1.00 49.53 N ATOM 458 CA GLN A 38 13.203 -5.847 -16.809 1.00 50.07 C ATOM 459 C GLN A 38 13.401 -6.072 -15.316 1.00 50.51 C ATOM 460 O GLN A 38 13.417 -7.209 -14.846 1.00 49.49 O ATOM 461 CB GLN A 38 14.564 -5.687 -17.493 1.00 49.82 C ATOM 462 CG GLN A 38 15.471 -6.899 -17.366 1.00 49.82 C ATOM 463 CD GLN A 38 14.927 -8.109 -18.101 1.00 50.55 C ATOM 464 OE1 GLN A 38 14.489 -8.009 -19.251 1.00 49.45 O ATOM 465 NE2 GLN A 38 14.948 -9.260 -17.441 1.00 49.38 N ATOM 0 H GLN A 38 12.792 -3.977 -17.663 1.00 49.53 H new ATOM 0 HA GLN A 38 12.693 -6.717 -17.224 1.00 50.07 H new ATOM 0 HB2 GLN A 38 14.404 -5.476 -18.550 1.00 49.82 H new ATOM 0 HB3 GLN A 38 15.072 -4.821 -17.068 1.00 49.82 H new ATOM 0 HG2 GLN A 38 16.458 -6.653 -17.758 1.00 49.82 H new ATOM 0 HG3 GLN A 38 15.599 -7.145 -16.312 1.00 49.82 H new ATOM 0 HE21 GLN A 38 15.319 -9.297 -16.492 1.00 49.38 H new ATOM 0 HE22 GLN A 38 14.593 -10.108 -17.883 1.00 49.38 H new ATOM 474 N ALA A 39 13.552 -4.979 -14.575 1.00 49.53 N ATOM 475 CA ALA A 39 13.677 -5.050 -13.123 1.00 50.07 C ATOM 476 C ALA A 39 12.500 -5.793 -12.505 1.00 50.51 C ATOM 477 O ALA A 39 12.684 -6.704 -11.698 1.00 49.49 O ATOM 478 CB ALA A 39 13.794 -3.652 -12.533 1.00 49.73 C ATOM 0 H ALA A 39 13.591 -4.034 -14.956 1.00 49.53 H new ATOM 0 HA ALA A 39 14.584 -5.607 -12.889 1.00 50.07 H new ATOM 0 HB1 ALA A 39 13.887 -3.721 -11.449 1.00 49.73 H new ATOM 0 HB2 ALA A 39 14.675 -3.157 -12.942 1.00 49.73 H new ATOM 0 HB3 ALA A 39 12.904 -3.075 -12.785 1.00 49.73 H new ATOM 484 N MET A 40 11.290 -5.400 -12.888 1.00 49.53 N ATOM 485 CA MET A 40 10.082 -6.055 -12.403 1.00 50.07 C ATOM 486 C MET A 40 10.043 -7.520 -12.822 1.00 50.51 C ATOM 487 O MET A 40 9.535 -8.371 -12.092 1.00 49.49 O ATOM 488 CB MET A 40 8.843 -5.326 -12.917 1.00 49.82 C ATOM 489 CG MET A 40 8.650 -3.930 -12.340 1.00 49.86 C ATOM 490 SD MET A 40 7.264 -3.053 -13.092 1.00 49.91 S ATOM 491 CE MET A 40 5.879 -3.872 -12.308 1.00 49.78 C ATOM 0 H MET A 40 11.120 -4.629 -13.534 1.00 49.53 H new ATOM 0 HA MET A 40 10.091 -6.016 -11.314 1.00 50.07 H new ATOM 0 HB2 MET A 40 8.904 -5.252 -14.003 1.00 49.82 H new ATOM 0 HB3 MET A 40 7.962 -5.926 -12.688 1.00 49.82 H new ATOM 0 HG2 MET A 40 8.487 -4.005 -11.265 1.00 49.86 H new ATOM 0 HG3 MET A 40 9.563 -3.352 -12.485 1.00 49.86 H new ATOM 0 HE1 MET A 40 5.008 -3.217 -12.333 1.00 49.78 H new ATOM 0 HE2 MET A 40 5.654 -4.796 -12.841 1.00 49.78 H new ATOM 0 HE3 MET A 40 6.131 -4.102 -11.273 1.00 49.78 H new ATOM 501 N LYS A 41 10.582 -7.806 -14.002 1.00 49.53 N ATOM 502 CA LYS A 41 10.601 -9.167 -14.525 1.00 50.07 C ATOM 503 C LYS A 41 11.635 -10.021 -13.803 1.00 50.51 C ATOM 504 O LYS A 41 11.592 -11.249 -13.864 1.00 49.49 O ATOM 505 CB LYS A 41 10.883 -9.159 -16.029 1.00 49.82 C ATOM 506 CG LYS A 41 9.752 -8.592 -16.878 1.00 49.82 C ATOM 507 CD LYS A 41 10.123 -8.578 -18.353 1.00 49.82 C ATOM 508 CE LYS A 41 8.954 -8.122 -19.214 1.00 50.21 C ATOM 509 NZ LYS A 41 9.313 -8.068 -20.657 1.00 49.70 N ATOM 0 H LYS A 41 11.012 -7.113 -14.615 1.00 49.53 H new ATOM 0 HA LYS A 41 9.618 -9.604 -14.351 1.00 50.07 H new ATOM 0 HB2 LYS A 41 11.786 -8.578 -16.214 1.00 49.82 H new ATOM 0 HB3 LYS A 41 11.088 -10.179 -16.353 1.00 49.82 H new ATOM 0 HG2 LYS A 41 8.851 -9.188 -16.733 1.00 49.82 H new ATOM 0 HG3 LYS A 41 9.520 -7.579 -16.549 1.00 49.82 H new ATOM 0 HD2 LYS A 41 10.973 -7.914 -18.510 1.00 49.82 H new ATOM 0 HD3 LYS A 41 10.436 -9.576 -18.661 1.00 49.82 H new ATOM 0 HE2 LYS A 41 8.114 -8.802 -19.075 1.00 50.21 H new ATOM 0 HE3 LYS A 41 8.624 -7.137 -18.885 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 8.489 -7.753 -21.208 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 10.098 -7.400 -20.795 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 9.603 -9.014 -20.978 1.00 49.70 H new ATOM 523 N MET A 42 12.565 -9.364 -13.119 1.00 49.53 N ATOM 524 CA MET A 42 13.601 -10.062 -12.368 1.00 50.07 C ATOM 525 C MET A 42 13.137 -10.377 -10.951 1.00 50.51 C ATOM 526 O MET A 42 13.576 -11.357 -10.349 1.00 49.49 O ATOM 527 CB MET A 42 14.879 -9.226 -12.331 1.00 49.82 C ATOM 528 CG MET A 42 15.672 -9.231 -13.632 1.00 49.86 C ATOM 529 SD MET A 42 17.141 -8.187 -13.553 1.00 49.91 S ATOM 530 CE MET A 42 18.153 -9.113 -12.401 1.00 49.78 C ATOM 0 H MET A 42 12.622 -8.347 -13.069 1.00 49.53 H new ATOM 0 HA MET A 42 13.807 -11.006 -12.873 1.00 50.07 H new ATOM 0 HB2 MET A 42 14.619 -8.197 -12.082 1.00 49.82 H new ATOM 0 HB3 MET A 42 15.518 -9.596 -11.529 1.00 49.82 H new ATOM 0 HG2 MET A 42 15.969 -10.253 -13.868 1.00 49.86 H new ATOM 0 HG3 MET A 42 15.031 -8.889 -14.445 1.00 49.86 H new ATOM 0 HE1 MET A 42 19.170 -9.185 -12.786 1.00 49.78 H new ATOM 0 HE2 MET A 42 18.165 -8.604 -11.437 1.00 49.78 H new ATOM 0 HE3 MET A 42 17.740 -10.114 -12.277 1.00 49.78 H new ATOM 540 N ILE A 43 12.248 -9.541 -10.426 1.00 49.53 N ATOM 541 CA ILE A 43 11.727 -9.727 -9.077 1.00 50.07 C ATOM 542 C ILE A 43 10.373 -10.424 -9.099 1.00 50.51 C ATOM 543 O ILE A 43 9.748 -10.621 -8.058 1.00 49.49 O ATOM 544 CB ILE A 43 11.591 -8.385 -8.335 1.00 49.91 C ATOM 545 CG1 ILE A 43 10.568 -7.488 -9.037 1.00 49.82 C ATOM 546 CG2 ILE A 43 12.940 -7.689 -8.243 1.00 49.73 C ATOM 547 CD1 ILE A 43 10.246 -6.220 -8.280 1.00 49.73 C ATOM 0 H ILE A 43 11.873 -8.728 -10.914 1.00 49.53 H new ATOM 0 HA ILE A 43 12.444 -10.354 -8.547 1.00 50.07 H new ATOM 0 HB ILE A 43 11.238 -8.583 -7.323 1.00 49.91 H new ATOM 0 HG12 ILE A 43 10.947 -7.224 -10.024 1.00 49.82 H new ATOM 0 HG13 ILE A 43 9.648 -8.052 -9.189 1.00 49.82 H new ATOM 0 HG21 ILE A 43 12.826 -6.742 -7.716 1.00 49.73 H new ATOM 0 HG22 ILE A 43 13.641 -8.324 -7.701 1.00 49.73 H new ATOM 0 HG23 ILE A 43 13.322 -7.502 -9.247 1.00 49.73 H new ATOM 0 HD11 ILE A 43 9.515 -5.638 -8.840 1.00 49.73 H new ATOM 0 HD12 ILE A 43 9.836 -6.474 -7.303 1.00 49.73 H new ATOM 0 HD13 ILE A 43 11.155 -5.633 -8.150 1.00 49.73 H new ATOM 559 N ILE A 44 9.925 -10.796 -10.294 1.00 49.53 N ATOM 560 CA ILE A 44 8.635 -11.455 -10.457 1.00 50.07 C ATOM 561 C ILE A 44 8.592 -12.777 -9.702 1.00 50.51 C ATOM 562 O ILE A 44 7.518 -13.294 -9.395 1.00 49.49 O ATOM 563 CB ILE A 44 8.314 -11.712 -11.941 1.00 49.91 C ATOM 564 CG1 ILE A 44 6.828 -12.031 -12.119 1.00 49.82 C ATOM 565 CG2 ILE A 44 9.173 -12.843 -12.482 1.00 49.73 C ATOM 566 CD1 ILE A 44 6.357 -11.966 -13.554 1.00 49.73 C ATOM 0 H ILE A 44 10.437 -10.652 -11.164 1.00 49.53 H new ATOM 0 HA ILE A 44 7.885 -10.780 -10.045 1.00 50.07 H new ATOM 0 HB ILE A 44 8.541 -10.808 -12.506 1.00 49.91 H new ATOM 0 HG12 ILE A 44 6.631 -13.029 -11.727 1.00 49.82 H new ATOM 0 HG13 ILE A 44 6.242 -11.332 -11.522 1.00 49.82 H new ATOM 0 HG21 ILE A 44 8.933 -13.012 -13.532 1.00 49.73 H new ATOM 0 HG22 ILE A 44 10.226 -12.577 -12.388 1.00 49.73 H new ATOM 0 HG23 ILE A 44 8.977 -13.753 -11.914 1.00 49.73 H new ATOM 0 HD11 ILE A 44 5.294 -12.204 -13.599 1.00 49.73 H new ATOM 0 HD12 ILE A 44 6.521 -10.962 -13.946 1.00 49.73 H new ATOM 0 HD13 ILE A 44 6.916 -12.685 -14.153 1.00 49.73 H new ATOM 578 N ASN A 45 9.767 -13.322 -9.406 1.00 49.53 N ATOM 579 CA ASN A 45 9.868 -14.587 -8.688 1.00 50.07 C ATOM 580 C ASN A 45 9.558 -14.405 -7.208 1.00 50.51 C ATOM 581 O ASN A 45 9.162 -15.351 -6.526 1.00 49.49 O ATOM 582 CB ASN A 45 11.236 -15.219 -8.865 1.00 49.82 C ATOM 583 CG ASN A 45 11.472 -15.774 -10.242 1.00 50.55 C ATOM 584 OD1 ASN A 45 10.530 -16.076 -10.982 1.00 49.45 O ATOM 585 ND2 ASN A 45 12.725 -15.984 -10.558 1.00 49.38 N ATOM 0 H ASN A 45 10.665 -12.906 -9.653 1.00 49.53 H new ATOM 0 HA ASN A 45 9.126 -15.261 -9.116 1.00 50.07 H new ATOM 0 HB2 ASN A 45 12.001 -14.474 -8.647 1.00 49.82 H new ATOM 0 HB3 ASN A 45 11.354 -16.020 -8.135 1.00 49.82 H new ATOM 0 HD21 ASN A 45 12.960 -16.416 -11.452 1.00 49.38 H new ATOM 0 HD22 ASN A 45 13.466 -15.716 -9.911 1.00 49.38 H new ATOM 592 N ASP A 46 9.743 -13.186 -6.714 1.00 49.53 N ATOM 593 CA ASP A 46 9.500 -12.882 -5.310 1.00 50.07 C ATOM 594 C ASP A 46 8.015 -12.674 -5.040 1.00 50.51 C ATOM 595 O ASP A 46 7.347 -11.913 -5.740 1.00 49.49 O ATOM 596 CB ASP A 46 10.290 -11.643 -4.884 1.00 49.72 C ATOM 597 CG ASP A 46 10.520 -11.528 -3.383 1.00 50.62 C ATOM 598 OD1 ASP A 46 9.557 -11.477 -2.656 1.00 49.24 O ATOM 599 OD2 ASP A 46 11.647 -11.651 -2.965 1.00 49.24 O ATOM 0 H ASP A 46 10.061 -12.391 -7.267 1.00 49.53 H new ATOM 0 HA ASP A 46 9.837 -13.736 -4.722 1.00 50.07 H new ATOM 0 HB2 ASP A 46 11.257 -11.653 -5.388 1.00 49.72 H new ATOM 0 HB3 ASP A 46 9.761 -10.754 -5.227 1.00 49.72 H new ATOM 604 N PRO A 47 7.502 -13.356 -4.021 1.00 49.71 N ATOM 605 CA PRO A 47 6.094 -13.250 -3.658 1.00 50.02 C ATOM 606 C PRO A 47 5.726 -11.818 -3.289 1.00 50.51 C ATOM 607 O PRO A 47 4.557 -11.437 -3.333 1.00 49.49 O ATOM 608 CB PRO A 47 5.938 -14.212 -2.469 1.00 49.82 C ATOM 609 CG PRO A 47 7.317 -14.326 -1.880 1.00 49.82 C ATOM 610 CD PRO A 47 8.245 -14.235 -3.109 1.00 50.00 C ATOM 0 HA PRO A 47 5.426 -13.509 -4.480 1.00 50.02 H new ATOM 0 HB2 PRO A 47 5.227 -13.825 -1.739 1.00 49.82 H new ATOM 0 HB3 PRO A 47 5.565 -15.184 -2.793 1.00 49.82 H new ATOM 0 HG2 PRO A 47 7.516 -13.526 -1.167 1.00 49.82 H new ATOM 0 HG3 PRO A 47 7.449 -15.268 -1.347 1.00 49.82 H new ATOM 0 HD2 PRO A 47 9.218 -13.818 -2.850 1.00 50.00 H new ATOM 0 HD3 PRO A 47 8.426 -15.215 -3.551 1.00 50.00 H new ATOM 618 N ARG A 48 6.732 -11.029 -2.927 1.00 49.53 N ATOM 619 CA ARG A 48 6.524 -9.622 -2.606 1.00 50.07 C ATOM 620 C ARG A 48 6.060 -8.841 -3.828 1.00 50.51 C ATOM 621 O ARG A 48 5.316 -7.868 -3.709 1.00 49.49 O ATOM 622 CB ARG A 48 7.756 -8.990 -1.975 1.00 49.82 C ATOM 623 CG ARG A 48 8.052 -9.442 -0.554 1.00 49.82 C ATOM 624 CD ARG A 48 9.250 -8.810 0.054 1.00 50.20 C ATOM 625 NE ARG A 48 9.156 -7.366 0.206 1.00 49.30 N ATOM 626 CZ ARG A 48 10.198 -6.557 0.484 1.00 50.64 C ATOM 627 NH1 ARG A 48 11.403 -7.047 0.678 1.00 49.20 N ATOM 628 NH2 ARG A 48 9.972 -5.259 0.580 1.00 49.20 N ATOM 0 H ARG A 48 7.700 -11.340 -2.849 1.00 49.53 H new ATOM 0 HA ARG A 48 5.730 -9.577 -1.861 1.00 50.07 H new ATOM 0 HB2 ARG A 48 8.621 -9.214 -2.599 1.00 49.82 H new ATOM 0 HB3 ARG A 48 7.632 -7.907 -1.978 1.00 49.82 H new ATOM 0 HG2 ARG A 48 7.186 -9.226 0.071 1.00 49.82 H new ATOM 0 HG3 ARG A 48 8.186 -10.524 -0.550 1.00 49.82 H new ATOM 0 HD2 ARG A 48 9.423 -9.256 1.034 1.00 50.20 H new ATOM 0 HD3 ARG A 48 10.120 -9.043 -0.560 1.00 50.20 H new ATOM 0 HE ARG A 48 8.238 -6.936 0.094 1.00 49.30 H new ATOM 0 HH11 ARG A 48 11.560 -8.053 0.619 1.00 49.20 H new ATOM 0 HH12 ARG A 48 12.181 -6.421 0.887 1.00 49.20 H new ATOM 0 HH21 ARG A 48 9.029 -4.894 0.445 1.00 49.20 H new ATOM 0 HH22 ARG A 48 10.740 -4.622 0.789 1.00 49.20 H new ATOM 642 N TYR A 49 6.506 -9.272 -5.004 1.00 49.53 N ATOM 643 CA TYR A 49 6.052 -8.682 -6.258 1.00 50.07 C ATOM 644 C TYR A 49 4.562 -8.920 -6.472 1.00 50.51 C ATOM 645 O TYR A 49 3.814 -7.991 -6.775 1.00 49.49 O ATOM 646 CB TYR A 49 6.848 -9.250 -7.435 1.00 49.82 C ATOM 647 CG TYR A 49 6.405 -8.728 -8.784 1.00 50.00 C ATOM 648 CD1 TYR A 49 6.884 -7.520 -9.272 1.00 49.88 C ATOM 649 CD2 TYR A 49 5.512 -9.444 -9.565 1.00 49.88 C ATOM 650 CE1 TYR A 49 6.482 -7.037 -10.502 1.00 49.88 C ATOM 651 CE2 TYR A 49 5.104 -8.972 -10.798 1.00 49.88 C ATOM 652 CZ TYR A 49 5.592 -7.769 -11.264 1.00 50.11 C ATOM 653 OH TYR A 49 5.189 -7.294 -12.491 1.00 49.46 O ATOM 0 H TYR A 49 7.182 -10.028 -5.114 1.00 49.53 H new ATOM 0 HA TYR A 49 6.221 -7.607 -6.201 1.00 50.07 H new ATOM 0 HB2 TYR A 49 7.903 -9.015 -7.294 1.00 49.82 H new ATOM 0 HB3 TYR A 49 6.760 -10.336 -7.430 1.00 49.82 H new ATOM 0 HD1 TYR A 49 7.583 -6.948 -8.680 1.00 49.88 H new ATOM 0 HD2 TYR A 49 5.128 -10.387 -9.204 1.00 49.88 H new ATOM 0 HE1 TYR A 49 6.861 -6.093 -10.866 1.00 49.88 H new ATOM 0 HE2 TYR A 49 4.407 -9.542 -11.394 1.00 49.88 H new ATOM 0 HH TYR A 49 4.563 -7.929 -12.898 1.00 49.46 H new