USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 ASN : amide:sc= -2.04! C(o=-2!,f=-0.95!) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 5 HIS : no HD1:sc= 0.365 K(o=0.36,f=-4!) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0507 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc=-0.00538 USER MOD Single : A 29 LYS NZ :NH3+ 162:sc= -0.0546 (180deg=-0.489) USER MOD Single : A 34 GLN : amide:sc= -0.554 K(o=-0.55,f=-0.048) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 36:sc= 0.328 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 ASN : amide:sc= -2.53! C(o=-2.5!,f=-1.4!) USER MOD Single : A 48 TYR OH : rot -130:sc= -3.81! USER MOD Single : A 50 ASN : amide:sc= -0.361 K(o=-0.36,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 8.725 3.283 -3.510 1.00 0.00 N ATOM 24 CA VAL A 2 8.642 4.740 -3.811 1.00 0.00 C ATOM 25 C VAL A 2 8.312 5.501 -2.526 1.00 0.00 C ATOM 26 O VAL A 2 7.754 4.953 -1.596 1.00 0.00 O ATOM 27 CB VAL A 2 7.544 4.984 -4.849 1.00 0.00 C ATOM 28 CG1 VAL A 2 6.178 4.685 -4.228 1.00 0.00 C ATOM 29 CG2 VAL A 2 7.585 6.445 -5.303 1.00 0.00 C ATOM 0 HA VAL A 2 9.596 5.089 -4.207 1.00 0.00 H new ATOM 0 HB VAL A 2 7.706 4.331 -5.706 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.396 4.859 -4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.146 3.645 -3.903 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.018 5.338 -3.370 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.803 6.618 -6.042 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.424 7.097 -4.445 1.00 0.00 H new ATOM 0 HG23 VAL A 2 8.557 6.661 -5.746 1.00 0.00 H new ATOM 39 N ASN A 3 8.652 6.759 -2.462 1.00 0.00 N ATOM 40 CA ASN A 3 8.355 7.548 -1.232 1.00 0.00 C ATOM 41 C ASN A 3 7.381 8.675 -1.573 1.00 0.00 C ATOM 42 O ASN A 3 7.441 9.752 -1.013 1.00 0.00 O ATOM 43 CB ASN A 3 9.653 8.142 -0.683 1.00 0.00 C ATOM 44 CG ASN A 3 10.177 9.206 -1.649 1.00 0.00 C ATOM 45 OD1 ASN A 3 9.620 10.281 -1.750 1.00 0.00 O ATOM 46 ND2 ASN A 3 11.236 8.951 -2.369 1.00 0.00 N ATOM 0 H ASN A 3 9.122 7.274 -3.206 1.00 0.00 H new ATOM 0 HA ASN A 3 7.907 6.897 -0.481 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.477 8.582 0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.398 7.357 -0.552 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.595 9.654 -3.015 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.705 8.049 -2.285 1.00 0.00 H new ATOM 53 N GLN A 4 6.484 8.436 -2.489 1.00 0.00 N ATOM 54 CA GLN A 4 5.506 9.490 -2.872 1.00 0.00 C ATOM 55 C GLN A 4 4.091 8.904 -2.827 1.00 0.00 C ATOM 56 O GLN A 4 3.854 7.888 -2.205 1.00 0.00 O ATOM 57 CB GLN A 4 5.824 9.983 -4.287 1.00 0.00 C ATOM 58 CG GLN A 4 6.362 11.413 -4.222 1.00 0.00 C ATOM 59 CD GLN A 4 6.569 11.947 -5.641 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.035 11.409 -6.589 1.00 0.00 O ATOM 61 NE2 GLN A 4 7.330 12.992 -5.828 1.00 0.00 N ATOM 0 H GLN A 4 6.387 7.553 -2.990 1.00 0.00 H new ATOM 0 HA GLN A 4 5.570 10.328 -2.178 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.559 9.328 -4.755 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.927 9.949 -4.905 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.664 12.051 -3.680 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.304 11.434 -3.674 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.779 13.445 -5.032 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.475 13.355 -6.770 1.00 0.00 H new ATOM 70 N HIS A 5 3.150 9.527 -3.486 1.00 0.00 N ATOM 71 CA HIS A 5 1.755 8.982 -3.477 1.00 0.00 C ATOM 72 C HIS A 5 1.624 7.944 -4.594 1.00 0.00 C ATOM 73 O HIS A 5 2.384 7.947 -5.543 1.00 0.00 O ATOM 74 CB HIS A 5 0.715 10.100 -3.689 1.00 0.00 C ATOM 75 CG HIS A 5 1.388 11.391 -4.071 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.254 11.459 -5.141 1.00 0.00 N ATOM 77 CD2 HIS A 5 1.323 12.640 -3.517 1.00 0.00 C ATOM 78 CE1 HIS A 5 2.686 12.726 -5.206 1.00 0.00 C ATOM 79 NE2 HIS A 5 2.144 13.486 -4.233 1.00 0.00 N ATOM 0 H HIS A 5 3.282 10.382 -4.026 1.00 0.00 H new ATOM 0 HA HIS A 5 1.565 8.525 -2.506 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.013 9.806 -4.469 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.136 10.242 -2.776 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.727 12.918 -2.660 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.382 13.093 -5.946 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.307 14.478 -4.062 1.00 0.00 H new ATOM 87 N LEU A 6 0.682 7.045 -4.488 1.00 0.00 N ATOM 88 CA LEU A 6 0.533 6.004 -5.549 1.00 0.00 C ATOM 89 C LEU A 6 -0.946 5.836 -5.923 1.00 0.00 C ATOM 90 O LEU A 6 -1.284 5.540 -7.055 1.00 0.00 O ATOM 91 CB LEU A 6 1.094 4.655 -5.057 1.00 0.00 C ATOM 92 CG LEU A 6 1.831 4.816 -3.720 1.00 0.00 C ATOM 93 CD1 LEU A 6 1.887 3.465 -3.007 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.257 5.311 -3.977 1.00 0.00 C ATOM 0 H LEU A 6 0.014 6.985 -3.720 1.00 0.00 H new ATOM 0 HA LEU A 6 1.092 6.326 -6.428 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.280 3.939 -4.943 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.775 4.247 -5.804 1.00 0.00 H new ATOM 0 HG LEU A 6 1.301 5.538 -3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.410 3.576 -2.057 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.874 3.108 -2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.418 2.746 -3.631 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.779 5.425 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.787 4.588 -4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.222 6.273 -4.489 1.00 0.00 H new ATOM 106 N CYS A 7 -1.829 6.020 -4.988 1.00 0.00 N ATOM 107 CA CYS A 7 -3.281 5.869 -5.294 1.00 0.00 C ATOM 108 C CYS A 7 -3.554 4.443 -5.782 1.00 0.00 C ATOM 109 O CYS A 7 -2.697 3.816 -6.369 1.00 0.00 O ATOM 110 CB CYS A 7 -3.675 6.862 -6.386 1.00 0.00 C ATOM 111 SG CYS A 7 -5.282 7.594 -5.988 1.00 0.00 S ATOM 0 H CYS A 7 -1.612 6.269 -4.023 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.865 6.064 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.919 7.643 -6.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.723 6.357 -7.351 1.00 0.00 H new ATOM 116 N GLY A 8 -4.744 3.939 -5.526 1.00 0.00 N ATOM 117 CA GLY A 8 -5.133 2.548 -5.950 1.00 0.00 C ATOM 118 C GLY A 8 -4.205 2.020 -7.048 1.00 0.00 C ATOM 119 O GLY A 8 -3.231 1.359 -6.762 1.00 0.00 O ATOM 0 H GLY A 8 -5.478 4.445 -5.030 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.098 1.880 -5.089 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.162 2.550 -6.310 1.00 0.00 H new ATOM 123 N SER A 9 -4.514 2.305 -8.296 1.00 0.00 N ATOM 124 CA SER A 9 -3.669 1.833 -9.448 1.00 0.00 C ATOM 125 C SER A 9 -2.252 1.501 -8.976 1.00 0.00 C ATOM 126 O SER A 9 -1.785 0.390 -9.126 1.00 0.00 O ATOM 127 CB SER A 9 -3.603 2.932 -10.508 1.00 0.00 C ATOM 128 OG SER A 9 -3.268 4.165 -9.885 1.00 0.00 O ATOM 0 H SER A 9 -5.329 2.854 -8.569 1.00 0.00 H new ATOM 0 HA SER A 9 -4.119 0.933 -9.868 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.860 2.680 -11.264 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.562 3.018 -11.019 1.00 0.00 H new ATOM 0 HG SER A 9 -3.223 4.872 -10.562 1.00 0.00 H new ATOM 134 N ASP A 10 -1.571 2.444 -8.380 1.00 0.00 N ATOM 135 CA ASP A 10 -0.202 2.152 -7.878 1.00 0.00 C ATOM 136 C ASP A 10 -0.327 1.521 -6.488 1.00 0.00 C ATOM 137 O ASP A 10 0.325 0.545 -6.177 1.00 0.00 O ATOM 138 CB ASP A 10 0.608 3.444 -7.799 1.00 0.00 C ATOM 139 CG ASP A 10 0.610 4.127 -9.167 1.00 0.00 C ATOM 140 OD1 ASP A 10 0.932 3.463 -10.139 1.00 0.00 O ATOM 141 OD2 ASP A 10 0.286 5.302 -9.221 1.00 0.00 O ATOM 0 H ASP A 10 -1.902 3.395 -8.221 1.00 0.00 H new ATOM 0 HA ASP A 10 0.311 1.467 -8.553 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.180 4.109 -7.049 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.630 3.227 -7.487 1.00 0.00 H new ATOM 146 N LEU A 11 -1.190 2.056 -5.660 1.00 0.00 N ATOM 147 CA LEU A 11 -1.390 1.469 -4.304 1.00 0.00 C ATOM 148 C LEU A 11 -1.580 -0.039 -4.465 1.00 0.00 C ATOM 149 O LEU A 11 -0.908 -0.839 -3.847 1.00 0.00 O ATOM 150 CB LEU A 11 -2.659 2.059 -3.673 1.00 0.00 C ATOM 151 CG LEU A 11 -2.299 2.994 -2.517 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.600 2.201 -1.419 1.00 0.00 C ATOM 153 CD2 LEU A 11 -1.370 4.098 -3.018 1.00 0.00 C ATOM 0 H LEU A 11 -1.763 2.874 -5.867 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.531 1.688 -3.669 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.227 2.605 -4.427 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.300 1.255 -3.312 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.210 3.442 -2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.344 2.868 -0.596 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.265 1.417 -1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.691 1.751 -1.818 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.116 4.762 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.460 3.653 -3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.871 4.668 -3.801 1.00 0.00 H new ATOM 165 N VAL A 12 -2.501 -0.418 -5.307 1.00 0.00 N ATOM 166 CA VAL A 12 -2.768 -1.860 -5.546 1.00 0.00 C ATOM 167 C VAL A 12 -1.580 -2.474 -6.305 1.00 0.00 C ATOM 168 O VAL A 12 -1.102 -3.540 -5.969 1.00 0.00 O ATOM 169 CB VAL A 12 -4.083 -1.979 -6.351 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.910 -2.867 -7.587 1.00 0.00 C ATOM 171 CG2 VAL A 12 -5.168 -2.574 -5.453 1.00 0.00 C ATOM 0 H VAL A 12 -3.086 0.220 -5.846 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.880 -2.403 -4.608 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.367 -0.982 -6.687 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.855 -2.927 -8.127 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.146 -2.440 -8.237 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.605 -3.867 -7.277 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.098 -2.661 -6.015 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.857 -3.561 -5.112 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.324 -1.925 -4.591 1.00 0.00 H new ATOM 181 N GLU A 13 -1.098 -1.806 -7.321 1.00 0.00 N ATOM 182 CA GLU A 13 0.059 -2.353 -8.089 1.00 0.00 C ATOM 183 C GLU A 13 1.242 -2.557 -7.141 1.00 0.00 C ATOM 184 O GLU A 13 1.969 -3.523 -7.238 1.00 0.00 O ATOM 185 CB GLU A 13 0.457 -1.366 -9.191 1.00 0.00 C ATOM 186 CG GLU A 13 -0.228 -1.755 -10.502 1.00 0.00 C ATOM 187 CD GLU A 13 -0.055 -0.625 -11.522 1.00 0.00 C ATOM 188 OE1 GLU A 13 0.508 0.394 -11.157 1.00 0.00 O ATOM 189 OE2 GLU A 13 -0.489 -0.798 -12.649 1.00 0.00 O ATOM 0 H GLU A 13 -1.454 -0.909 -7.651 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.221 -3.305 -8.539 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.171 -0.353 -8.906 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.539 -1.367 -9.320 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.202 -2.679 -10.890 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.287 -1.945 -10.329 1.00 0.00 H new ATOM 196 N ALA A 14 1.435 -1.655 -6.220 1.00 0.00 N ATOM 197 CA ALA A 14 2.560 -1.801 -5.263 1.00 0.00 C ATOM 198 C ALA A 14 2.195 -2.889 -4.265 1.00 0.00 C ATOM 199 O ALA A 14 2.871 -3.883 -4.177 1.00 0.00 O ATOM 200 CB ALA A 14 2.806 -0.477 -4.534 1.00 0.00 C ATOM 0 H ALA A 14 0.860 -0.823 -6.091 1.00 0.00 H new ATOM 0 HA ALA A 14 3.473 -2.071 -5.794 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.633 -0.595 -3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.053 0.298 -5.260 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.907 -0.190 -3.988 1.00 0.00 H new ATOM 206 N LEU A 15 1.108 -2.733 -3.542 1.00 0.00 N ATOM 207 CA LEU A 15 0.686 -3.801 -2.585 1.00 0.00 C ATOM 208 C LEU A 15 0.942 -5.147 -3.261 1.00 0.00 C ATOM 209 O LEU A 15 1.269 -6.134 -2.631 1.00 0.00 O ATOM 210 CB LEU A 15 -0.806 -3.656 -2.275 1.00 0.00 C ATOM 211 CG LEU A 15 -1.002 -2.664 -1.127 1.00 0.00 C ATOM 212 CD1 LEU A 15 -2.190 -1.750 -1.436 1.00 0.00 C ATOM 213 CD2 LEU A 15 -1.277 -3.434 0.166 1.00 0.00 C ATOM 0 H LEU A 15 0.500 -1.915 -3.575 1.00 0.00 H new ATOM 0 HA LEU A 15 1.243 -3.725 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.339 -3.311 -3.161 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.227 -4.625 -2.007 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.102 -2.061 -1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.328 -1.044 -0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.998 -1.203 -2.359 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.091 -2.352 -1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.417 -2.730 0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.178 -4.036 0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.432 -4.086 0.388 1.00 0.00 H new ATOM 225 N TYR A 16 0.836 -5.160 -4.563 1.00 0.00 N ATOM 226 CA TYR A 16 1.113 -6.390 -5.340 1.00 0.00 C ATOM 227 C TYR A 16 2.627 -6.630 -5.311 1.00 0.00 C ATOM 228 O TYR A 16 3.095 -7.676 -4.906 1.00 0.00 O ATOM 229 CB TYR A 16 0.630 -6.176 -6.787 1.00 0.00 C ATOM 230 CG TYR A 16 1.545 -6.880 -7.765 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.581 -8.277 -7.794 1.00 0.00 C ATOM 232 CD2 TYR A 16 2.359 -6.137 -8.632 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.429 -8.938 -8.691 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.209 -6.798 -9.531 1.00 0.00 C ATOM 235 CZ TYR A 16 3.243 -8.200 -9.561 1.00 0.00 C ATOM 236 OH TYR A 16 4.078 -8.851 -10.444 1.00 0.00 O ATOM 0 H TYR A 16 0.564 -4.353 -5.125 1.00 0.00 H new ATOM 0 HA TYR A 16 0.596 -7.253 -4.920 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.387 -6.553 -6.896 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.600 -5.110 -7.012 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.954 -8.847 -7.124 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.332 -5.058 -8.608 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.456 -10.017 -8.712 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.837 -6.228 -10.200 1.00 0.00 H new ATOM 0 HH TYR A 16 4.572 -8.191 -10.975 1.00 0.00 H new ATOM 246 N LEU A 17 3.395 -5.659 -5.733 1.00 0.00 N ATOM 247 CA LEU A 17 4.879 -5.828 -5.724 1.00 0.00 C ATOM 248 C LEU A 17 5.370 -5.812 -4.276 1.00 0.00 C ATOM 249 O LEU A 17 6.443 -6.287 -3.960 1.00 0.00 O ATOM 250 CB LEU A 17 5.529 -4.681 -6.504 1.00 0.00 C ATOM 251 CG LEU A 17 7.003 -5.004 -6.756 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.132 -5.852 -8.022 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.785 -3.701 -6.934 1.00 0.00 C ATOM 0 H LEU A 17 3.061 -4.761 -6.082 1.00 0.00 H new ATOM 0 HA LEU A 17 5.148 -6.775 -6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.011 -4.533 -7.452 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.441 -3.750 -5.944 1.00 0.00 H new ATOM 0 HG LEU A 17 7.404 -5.558 -5.907 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.182 -6.082 -8.201 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.574 -6.780 -7.897 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.732 -5.300 -8.872 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.836 -3.929 -7.114 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.383 -3.149 -7.783 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.694 -3.096 -6.032 1.00 0.00 H new ATOM 265 N VAL A 18 4.576 -5.270 -3.398 1.00 0.00 N ATOM 266 CA VAL A 18 4.949 -5.208 -1.961 1.00 0.00 C ATOM 267 C VAL A 18 4.944 -6.616 -1.386 1.00 0.00 C ATOM 268 O VAL A 18 5.805 -7.000 -0.620 1.00 0.00 O ATOM 269 CB VAL A 18 3.912 -4.354 -1.229 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.225 -4.310 0.262 1.00 0.00 C ATOM 271 CG2 VAL A 18 3.937 -2.939 -1.792 1.00 0.00 C ATOM 0 H VAL A 18 3.669 -4.860 -3.620 1.00 0.00 H new ATOM 0 HA VAL A 18 5.941 -4.772 -1.843 1.00 0.00 H new ATOM 0 HB VAL A 18 2.924 -4.793 -1.372 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.480 -3.699 0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.205 -5.321 0.668 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.214 -3.878 0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.199 -2.328 -1.273 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.929 -2.509 -1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.701 -2.966 -2.856 1.00 0.00 H new ATOM 281 N CYS A 19 3.968 -7.384 -1.758 1.00 0.00 N ATOM 282 CA CYS A 19 3.874 -8.780 -1.247 1.00 0.00 C ATOM 283 C CYS A 19 4.072 -9.768 -2.399 1.00 0.00 C ATOM 284 O CYS A 19 5.031 -10.514 -2.429 1.00 0.00 O ATOM 285 CB CYS A 19 2.495 -8.997 -0.623 1.00 0.00 C ATOM 286 SG CYS A 19 2.319 -10.729 -0.127 1.00 0.00 S ATOM 0 H CYS A 19 3.224 -7.107 -2.398 1.00 0.00 H new ATOM 0 HA CYS A 19 4.648 -8.943 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.370 -8.346 0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.716 -8.732 -1.337 1.00 0.00 H new ATOM 291 N GLY A 20 3.173 -9.783 -3.345 1.00 0.00 N ATOM 292 CA GLY A 20 3.313 -10.729 -4.488 1.00 0.00 C ATOM 293 C GLY A 20 3.060 -12.157 -3.999 1.00 0.00 C ATOM 294 O GLY A 20 3.961 -12.970 -3.932 1.00 0.00 O ATOM 0 H GLY A 20 2.349 -9.182 -3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.605 -10.472 -5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.311 -10.652 -4.918 1.00 0.00 H new ATOM 298 N GLU A 21 1.840 -12.469 -3.655 1.00 0.00 N ATOM 299 CA GLU A 21 1.531 -13.843 -3.171 1.00 0.00 C ATOM 300 C GLU A 21 0.018 -14.069 -3.218 1.00 0.00 C ATOM 301 O GLU A 21 -0.497 -14.702 -4.117 1.00 0.00 O ATOM 302 CB GLU A 21 2.028 -13.999 -1.730 1.00 0.00 C ATOM 303 CG GLU A 21 3.450 -14.566 -1.738 1.00 0.00 C ATOM 304 CD GLU A 21 3.752 -15.210 -0.383 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.978 -16.056 0.034 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.753 -14.847 0.213 1.00 0.00 O ATOM 0 H GLU A 21 1.045 -11.831 -3.688 1.00 0.00 H new ATOM 0 HA GLU A 21 2.028 -14.575 -3.807 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.013 -13.034 -1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.364 -14.662 -1.175 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.554 -15.303 -2.534 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.168 -13.772 -1.943 1.00 0.00 H new ATOM 313 N ARG A 22 -0.699 -13.555 -2.256 1.00 0.00 N ATOM 314 CA ARG A 22 -2.176 -13.741 -2.247 1.00 0.00 C ATOM 315 C ARG A 22 -2.859 -12.422 -2.615 1.00 0.00 C ATOM 316 O ARG A 22 -3.961 -12.141 -2.185 1.00 0.00 O ATOM 317 CB ARG A 22 -2.627 -14.177 -0.853 1.00 0.00 C ATOM 318 CG ARG A 22 -2.890 -15.683 -0.848 1.00 0.00 C ATOM 319 CD ARG A 22 -2.885 -16.197 0.592 1.00 0.00 C ATOM 320 NE ARG A 22 -1.684 -17.051 0.811 1.00 0.00 N ATOM 321 CZ ARG A 22 -1.247 -17.265 2.021 1.00 0.00 C ATOM 322 NH1 ARG A 22 -0.891 -16.262 2.775 1.00 0.00 N ATOM 323 NH2 ARG A 22 -1.167 -18.485 2.478 1.00 0.00 N ATOM 0 H ARG A 22 -0.325 -13.014 -1.476 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.450 -14.507 -2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.862 -13.929 -0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.531 -13.639 -0.567 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.850 -15.897 -1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.127 -16.198 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.880 -15.359 1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.792 -16.769 0.788 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.203 -17.469 0.014 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.954 -15.308 2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.549 -16.431 3.721 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.446 -19.270 1.889 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.825 -18.654 3.424 1.00 0.00 H new ATOM 337 N GLY A 23 -2.216 -11.611 -3.408 1.00 0.00 N ATOM 338 CA GLY A 23 -2.831 -10.311 -3.804 1.00 0.00 C ATOM 339 C GLY A 23 -2.946 -9.398 -2.581 1.00 0.00 C ATOM 340 O GLY A 23 -3.817 -8.554 -2.510 1.00 0.00 O ATOM 0 H GLY A 23 -1.291 -11.791 -3.799 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.225 -9.831 -4.572 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.817 -10.481 -4.236 1.00 0.00 H new ATOM 344 N PHE A 24 -2.073 -9.562 -1.622 1.00 0.00 N ATOM 345 CA PHE A 24 -2.120 -8.708 -0.398 1.00 0.00 C ATOM 346 C PHE A 24 -3.569 -8.522 0.059 1.00 0.00 C ATOM 347 O PHE A 24 -4.470 -9.197 -0.397 1.00 0.00 O ATOM 348 CB PHE A 24 -1.496 -7.339 -0.697 1.00 0.00 C ATOM 349 CG PHE A 24 -2.062 -6.784 -1.982 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.447 -7.081 -3.207 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.202 -5.967 -1.953 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.972 -6.563 -4.398 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.725 -5.448 -3.144 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.110 -5.747 -4.367 1.00 0.00 C ATOM 0 H PHE A 24 -1.325 -10.255 -1.634 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.556 -9.198 0.396 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.696 -6.652 0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.413 -7.433 -0.778 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.569 -7.709 -3.232 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.677 -5.738 -1.011 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.499 -6.793 -5.341 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.602 -4.818 -3.120 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.514 -5.348 -5.286 1.00 0.00 H new ATOM 364 N PHE A 25 -3.796 -7.613 0.966 1.00 0.00 N ATOM 365 CA PHE A 25 -5.181 -7.381 1.460 1.00 0.00 C ATOM 366 C PHE A 25 -5.742 -6.117 0.809 1.00 0.00 C ATOM 367 O PHE A 25 -5.122 -5.071 0.827 1.00 0.00 O ATOM 368 CB PHE A 25 -5.160 -7.203 2.980 1.00 0.00 C ATOM 369 CG PHE A 25 -6.530 -7.492 3.541 1.00 0.00 C ATOM 370 CD1 PHE A 25 -7.116 -8.750 3.347 1.00 0.00 C ATOM 371 CD2 PHE A 25 -7.217 -6.503 4.257 1.00 0.00 C ATOM 372 CE1 PHE A 25 -8.388 -9.018 3.868 1.00 0.00 C ATOM 373 CE2 PHE A 25 -8.489 -6.771 4.779 1.00 0.00 C ATOM 374 CZ PHE A 25 -9.075 -8.029 4.584 1.00 0.00 C ATOM 0 H PHE A 25 -3.081 -7.020 1.387 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.807 -8.236 1.205 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.425 -7.873 3.425 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.859 -6.186 3.233 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.587 -9.513 2.796 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.766 -5.533 4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -8.840 -9.988 3.718 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -9.018 -6.008 5.331 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.056 -8.236 4.986 1.00 0.00 H new ATOM 384 N TYR A 26 -6.909 -6.200 0.233 1.00 0.00 N ATOM 385 CA TYR A 26 -7.501 -4.998 -0.419 1.00 0.00 C ATOM 386 C TYR A 26 -9.014 -5.177 -0.551 1.00 0.00 C ATOM 387 O TYR A 26 -9.520 -5.508 -1.604 1.00 0.00 O ATOM 388 CB TYR A 26 -6.884 -4.816 -1.809 1.00 0.00 C ATOM 389 CG TYR A 26 -6.649 -3.347 -2.064 1.00 0.00 C ATOM 390 CD1 TYR A 26 -5.648 -2.664 -1.360 1.00 0.00 C ATOM 391 CD2 TYR A 26 -7.432 -2.665 -3.005 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.432 -1.300 -1.595 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.215 -1.300 -3.240 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.215 -0.619 -2.536 1.00 0.00 C ATOM 395 OH TYR A 26 -6.002 0.724 -2.767 1.00 0.00 O ATOM 0 H TYR A 26 -7.477 -7.046 0.185 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.294 -4.118 0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -5.944 -5.363 -1.876 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -7.547 -5.227 -2.570 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.043 -3.189 -0.636 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.203 -3.191 -3.549 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.662 -0.774 -1.051 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.819 -0.774 -3.964 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.629 1.042 -3.450 1.00 0.00 H new ATOM 405 N THR A 27 -9.740 -4.957 0.511 1.00 0.00 N ATOM 406 CA THR A 27 -11.221 -5.111 0.448 1.00 0.00 C ATOM 407 C THR A 27 -11.877 -4.063 1.349 1.00 0.00 C ATOM 408 O THR A 27 -12.766 -3.343 0.936 1.00 0.00 O ATOM 409 CB THR A 27 -11.610 -6.512 0.923 1.00 0.00 C ATOM 410 OG1 THR A 27 -10.440 -7.311 1.044 1.00 0.00 O ATOM 411 CG2 THR A 27 -12.563 -7.149 -0.090 1.00 0.00 C ATOM 0 H THR A 27 -9.371 -4.677 1.420 1.00 0.00 H new ATOM 0 HA THR A 27 -11.560 -4.972 -0.579 1.00 0.00 H new ATOM 0 HB THR A 27 -12.106 -6.444 1.891 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.687 -8.209 1.350 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.840 -8.147 0.249 1.00 0.00 H new ATOM 0 HG22 THR A 27 -13.459 -6.535 -0.182 1.00 0.00 H new ATOM 0 HG23 THR A 27 -12.070 -7.219 -1.060 1.00 0.00 H new ATOM 419 N ASP A 28 -11.446 -3.967 2.577 1.00 0.00 N ATOM 420 CA ASP A 28 -12.046 -2.960 3.497 1.00 0.00 C ATOM 421 C ASP A 28 -11.597 -1.562 3.077 1.00 0.00 C ATOM 422 O ASP A 28 -12.361 -0.618 3.095 1.00 0.00 O ATOM 423 CB ASP A 28 -11.585 -3.235 4.930 1.00 0.00 C ATOM 424 CG ASP A 28 -10.091 -3.568 4.929 1.00 0.00 C ATOM 425 OD1 ASP A 28 -9.461 -3.370 3.904 1.00 0.00 O ATOM 426 OD2 ASP A 28 -9.604 -4.014 5.954 1.00 0.00 O ATOM 0 H ASP A 28 -10.706 -4.541 2.982 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.133 -3.025 3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.774 -2.364 5.558 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.153 -4.063 5.354 1.00 0.00 H new ATOM 431 N LYS A 29 -10.361 -1.428 2.697 1.00 0.00 N ATOM 432 CA LYS A 29 -9.844 -0.103 2.272 1.00 0.00 C ATOM 433 C LYS A 29 -9.824 0.853 3.458 1.00 0.00 C ATOM 434 O LYS A 29 -10.525 1.845 3.482 1.00 0.00 O ATOM 435 CB LYS A 29 -10.729 0.482 1.175 1.00 0.00 C ATOM 436 CG LYS A 29 -10.900 -0.543 0.051 1.00 0.00 C ATOM 437 CD LYS A 29 -10.789 0.161 -1.304 1.00 0.00 C ATOM 438 CE LYS A 29 -12.170 0.653 -1.738 1.00 0.00 C ATOM 439 NZ LYS A 29 -12.477 1.939 -1.051 1.00 0.00 N ATOM 0 H LYS A 29 -9.681 -2.187 2.662 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.832 -0.234 1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.702 0.753 1.585 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.283 1.396 0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.139 -1.319 0.133 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.868 -1.036 0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.098 1.001 -1.234 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.384 -0.524 -2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.196 0.791 -2.819 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.927 -0.092 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.247 2.425 -1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.768 1.748 -0.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.630 2.542 -1.049 1.00 0.00 H new ATOM 453 N GLY A 30 -8.995 0.590 4.425 1.00 0.00 N ATOM 454 CA GLY A 30 -8.891 1.513 5.587 1.00 0.00 C ATOM 455 C GLY A 30 -7.743 2.469 5.291 1.00 0.00 C ATOM 456 O GLY A 30 -7.053 2.939 6.173 1.00 0.00 O ATOM 0 H GLY A 30 -8.383 -0.225 4.462 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.823 2.061 5.730 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.704 0.957 6.506 1.00 0.00 H new ATOM 460 N ILE A 31 -7.527 2.730 4.031 1.00 0.00 N ATOM 461 CA ILE A 31 -6.419 3.623 3.614 1.00 0.00 C ATOM 462 C ILE A 31 -6.705 4.087 2.175 1.00 0.00 C ATOM 463 O ILE A 31 -7.842 4.085 1.747 1.00 0.00 O ATOM 464 CB ILE A 31 -5.118 2.814 3.691 1.00 0.00 C ATOM 465 CG1 ILE A 31 -3.905 3.753 3.698 1.00 0.00 C ATOM 466 CG2 ILE A 31 -5.040 1.859 2.498 1.00 0.00 C ATOM 467 CD1 ILE A 31 -3.060 3.486 4.946 1.00 0.00 C ATOM 0 H ILE A 31 -8.083 2.354 3.263 1.00 0.00 H new ATOM 0 HA ILE A 31 -6.329 4.501 4.254 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.111 2.237 4.616 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.306 3.598 2.800 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.236 4.792 3.685 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.116 1.284 2.552 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.892 1.179 2.520 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.057 2.432 1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.198 4.153 4.951 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.662 3.663 5.837 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.718 2.451 4.939 1.00 0.00 H new ATOM 479 N VAL A 32 -5.704 4.494 1.432 1.00 0.00 N ATOM 480 CA VAL A 32 -5.930 4.961 0.033 1.00 0.00 C ATOM 481 C VAL A 32 -6.339 6.430 0.060 1.00 0.00 C ATOM 482 O VAL A 32 -6.359 7.098 -0.956 1.00 0.00 O ATOM 483 CB VAL A 32 -7.022 4.128 -0.645 1.00 0.00 C ATOM 484 CG1 VAL A 32 -6.943 4.328 -2.161 1.00 0.00 C ATOM 485 CG2 VAL A 32 -6.808 2.648 -0.319 1.00 0.00 C ATOM 0 H VAL A 32 -4.732 4.522 1.740 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.008 4.843 -0.537 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.000 4.444 -0.283 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.719 3.736 -2.647 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.089 5.382 -2.397 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -5.965 4.008 -2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.584 2.053 -0.801 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -5.831 2.333 -0.684 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.857 2.502 0.760 1.00 0.00 H new ATOM 495 N GLU A 33 -6.652 6.947 1.217 1.00 0.00 N ATOM 496 CA GLU A 33 -7.037 8.376 1.303 1.00 0.00 C ATOM 497 C GLU A 33 -5.800 9.193 1.666 1.00 0.00 C ATOM 498 O GLU A 33 -5.726 10.380 1.417 1.00 0.00 O ATOM 499 CB GLU A 33 -8.115 8.562 2.376 1.00 0.00 C ATOM 500 CG GLU A 33 -9.500 8.419 1.742 1.00 0.00 C ATOM 501 CD GLU A 33 -9.979 9.787 1.252 1.00 0.00 C ATOM 502 OE1 GLU A 33 -9.624 10.774 1.874 1.00 0.00 O ATOM 503 OE2 GLU A 33 -10.694 9.823 0.265 1.00 0.00 O ATOM 0 H GLU A 33 -6.657 6.440 2.102 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.436 8.710 0.345 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -7.987 7.822 3.166 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.016 9.544 2.839 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.460 7.716 0.910 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.204 8.014 2.468 1.00 0.00 H new ATOM 510 N GLN A 34 -4.823 8.556 2.248 1.00 0.00 N ATOM 511 CA GLN A 34 -3.578 9.275 2.625 1.00 0.00 C ATOM 512 C GLN A 34 -2.417 8.738 1.786 1.00 0.00 C ATOM 513 O GLN A 34 -1.353 9.322 1.736 1.00 0.00 O ATOM 514 CB GLN A 34 -3.284 9.048 4.110 1.00 0.00 C ATOM 515 CG GLN A 34 -3.574 7.590 4.469 1.00 0.00 C ATOM 516 CD GLN A 34 -2.938 7.263 5.821 1.00 0.00 C ATOM 517 OE1 GLN A 34 -3.380 7.743 6.846 1.00 0.00 O ATOM 518 NE2 GLN A 34 -1.909 6.461 5.867 1.00 0.00 N ATOM 0 H GLN A 34 -4.835 7.563 2.479 1.00 0.00 H new ATOM 0 HA GLN A 34 -3.701 10.343 2.443 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.243 9.287 4.326 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.897 9.713 4.719 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.650 7.421 4.511 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.177 6.929 3.699 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.538 6.058 5.007 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -1.476 6.237 6.763 1.00 0.00 H new ATOM 527 N CYS A 35 -2.613 7.629 1.123 1.00 0.00 N ATOM 528 CA CYS A 35 -1.518 7.061 0.289 1.00 0.00 C ATOM 529 C CYS A 35 -1.732 7.461 -1.176 1.00 0.00 C ATOM 530 O CYS A 35 -1.000 7.051 -2.055 1.00 0.00 O ATOM 531 CB CYS A 35 -1.521 5.536 0.415 1.00 0.00 C ATOM 532 SG CYS A 35 -0.019 4.851 -0.335 1.00 0.00 S ATOM 0 H CYS A 35 -3.482 7.095 1.124 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.559 7.449 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.577 5.249 1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.403 5.124 -0.075 1.00 0.00 H new ATOM 537 N CYS A 36 -2.727 8.265 -1.444 1.00 0.00 N ATOM 538 CA CYS A 36 -2.986 8.698 -2.846 1.00 0.00 C ATOM 539 C CYS A 36 -2.702 10.196 -2.964 1.00 0.00 C ATOM 540 O CYS A 36 -2.008 10.641 -3.857 1.00 0.00 O ATOM 541 CB CYS A 36 -4.448 8.425 -3.203 1.00 0.00 C ATOM 542 SG CYS A 36 -4.829 9.170 -4.808 1.00 0.00 S ATOM 0 H CYS A 36 -3.373 8.641 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.340 8.145 -3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.630 7.351 -3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.103 8.836 -2.435 1.00 0.00 H new ATOM 547 N THR A 37 -3.228 10.976 -2.059 1.00 0.00 N ATOM 548 CA THR A 37 -2.986 12.444 -2.104 1.00 0.00 C ATOM 549 C THR A 37 -1.869 12.791 -1.118 1.00 0.00 C ATOM 550 O THR A 37 -1.256 13.837 -1.197 1.00 0.00 O ATOM 551 CB THR A 37 -4.266 13.186 -1.712 1.00 0.00 C ATOM 552 OG1 THR A 37 -3.989 14.575 -1.596 1.00 0.00 O ATOM 553 CG2 THR A 37 -4.779 12.653 -0.375 1.00 0.00 C ATOM 0 H THR A 37 -3.816 10.658 -1.289 1.00 0.00 H new ATOM 0 HA THR A 37 -2.695 12.741 -3.112 1.00 0.00 H new ATOM 0 HB THR A 37 -5.026 13.029 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.808 15.052 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.690 13.183 -0.098 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.992 11.588 -0.465 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.021 12.808 0.393 1.00 0.00 H new ATOM 561 N SER A 38 -1.598 11.911 -0.194 1.00 0.00 N ATOM 562 CA SER A 38 -0.519 12.171 0.799 1.00 0.00 C ATOM 563 C SER A 38 0.528 11.059 0.699 1.00 0.00 C ATOM 564 O SER A 38 0.353 10.094 -0.018 1.00 0.00 O ATOM 565 CB SER A 38 -1.117 12.188 2.206 1.00 0.00 C ATOM 566 OG SER A 38 -0.812 13.429 2.831 1.00 0.00 O ATOM 0 H SER A 38 -2.080 11.019 -0.084 1.00 0.00 H new ATOM 0 HA SER A 38 -0.052 13.134 0.595 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.197 12.048 2.156 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.716 11.363 2.794 1.00 0.00 H new ATOM 0 HG SER A 38 -1.195 13.444 3.733 1.00 0.00 H new ATOM 572 N ILE A 39 1.614 11.183 1.410 1.00 0.00 N ATOM 573 CA ILE A 39 2.664 10.129 1.348 1.00 0.00 C ATOM 574 C ILE A 39 2.258 8.952 2.237 1.00 0.00 C ATOM 575 O ILE A 39 1.451 9.091 3.136 1.00 0.00 O ATOM 576 CB ILE A 39 3.997 10.713 1.822 1.00 0.00 C ATOM 577 CG1 ILE A 39 4.259 12.027 1.080 1.00 0.00 C ATOM 578 CG2 ILE A 39 5.125 9.726 1.519 1.00 0.00 C ATOM 579 CD1 ILE A 39 4.024 11.819 -0.418 1.00 0.00 C ATOM 0 H ILE A 39 1.819 11.967 2.030 1.00 0.00 H new ATOM 0 HA ILE A 39 2.774 9.777 0.322 1.00 0.00 H new ATOM 0 HB ILE A 39 3.956 10.896 2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.600 12.809 1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.282 12.360 1.256 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.074 10.143 1.857 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.936 8.787 2.038 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.171 9.544 0.445 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.210 12.753 -0.949 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.701 11.050 -0.789 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.993 11.506 -0.585 1.00 0.00 H new ATOM 591 N CYS A 40 2.797 7.791 1.983 1.00 0.00 N ATOM 592 CA CYS A 40 2.425 6.600 2.804 1.00 0.00 C ATOM 593 C CYS A 40 3.635 6.140 3.626 1.00 0.00 C ATOM 594 O CYS A 40 4.460 6.935 4.033 1.00 0.00 O ATOM 595 CB CYS A 40 1.961 5.451 1.890 1.00 0.00 C ATOM 596 SG CYS A 40 1.464 6.086 0.264 1.00 0.00 S ATOM 0 H CYS A 40 3.478 7.614 1.244 1.00 0.00 H new ATOM 0 HA CYS A 40 1.611 6.875 3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.766 4.726 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.125 4.927 2.352 1.00 0.00 H new ATOM 601 N SER A 41 3.747 4.861 3.871 1.00 0.00 N ATOM 602 CA SER A 41 4.896 4.340 4.662 1.00 0.00 C ATOM 603 C SER A 41 5.124 2.877 4.287 1.00 0.00 C ATOM 604 O SER A 41 4.549 1.982 4.874 1.00 0.00 O ATOM 605 CB SER A 41 4.586 4.443 6.156 1.00 0.00 C ATOM 606 OG SER A 41 5.088 5.675 6.656 1.00 0.00 O ATOM 0 H SER A 41 3.086 4.152 3.554 1.00 0.00 H new ATOM 0 HA SER A 41 5.790 4.925 4.445 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.510 4.382 6.321 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.039 3.608 6.691 1.00 0.00 H new ATOM 0 HG SER A 41 4.987 6.371 5.973 1.00 0.00 H new ATOM 612 N LEU A 42 5.947 2.641 3.299 1.00 0.00 N ATOM 613 CA LEU A 42 6.232 1.246 2.838 1.00 0.00 C ATOM 614 C LEU A 42 6.136 0.257 4.004 1.00 0.00 C ATOM 615 O LEU A 42 5.678 -0.857 3.845 1.00 0.00 O ATOM 616 CB LEU A 42 7.639 1.191 2.242 1.00 0.00 C ATOM 617 CG LEU A 42 7.657 0.212 1.068 1.00 0.00 C ATOM 618 CD1 LEU A 42 9.102 -0.064 0.653 1.00 0.00 C ATOM 619 CD2 LEU A 42 6.991 -1.099 1.489 1.00 0.00 C ATOM 0 H LEU A 42 6.443 3.367 2.782 1.00 0.00 H new ATOM 0 HA LEU A 42 5.493 0.969 2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.943 2.183 1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.355 0.878 3.002 1.00 0.00 H new ATOM 0 HG LEU A 42 7.114 0.645 0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.113 -0.762 -0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.579 0.869 0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.646 -0.496 1.493 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.003 -1.798 0.653 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.535 -1.530 2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.960 -0.905 1.785 1.00 0.00 H new ATOM 631 N TYR A 43 6.556 0.651 5.174 1.00 0.00 N ATOM 632 CA TYR A 43 6.477 -0.276 6.336 1.00 0.00 C ATOM 633 C TYR A 43 5.020 -0.696 6.551 1.00 0.00 C ATOM 634 O TYR A 43 4.706 -1.866 6.636 1.00 0.00 O ATOM 635 CB TYR A 43 6.997 0.428 7.593 1.00 0.00 C ATOM 636 CG TYR A 43 7.671 -0.582 8.490 1.00 0.00 C ATOM 637 CD1 TYR A 43 8.851 -1.213 8.071 1.00 0.00 C ATOM 638 CD2 TYR A 43 7.117 -0.891 9.739 1.00 0.00 C ATOM 639 CE1 TYR A 43 9.474 -2.154 8.900 1.00 0.00 C ATOM 640 CE2 TYR A 43 7.741 -1.833 10.569 1.00 0.00 C ATOM 641 CZ TYR A 43 8.921 -2.464 10.149 1.00 0.00 C ATOM 642 OH TYR A 43 9.536 -3.393 10.965 1.00 0.00 O ATOM 0 H TYR A 43 6.949 1.571 5.375 1.00 0.00 H new ATOM 0 HA TYR A 43 7.087 -1.158 6.139 1.00 0.00 H new ATOM 0 HB2 TYR A 43 7.701 1.214 7.318 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.173 0.908 8.122 1.00 0.00 H new ATOM 0 HD1 TYR A 43 9.279 -0.973 7.109 1.00 0.00 H new ATOM 0 HD2 TYR A 43 6.209 -0.404 10.063 1.00 0.00 H new ATOM 0 HE1 TYR A 43 10.382 -2.641 8.576 1.00 0.00 H new ATOM 0 HE2 TYR A 43 7.313 -2.073 11.531 1.00 0.00 H new ATOM 0 HH TYR A 43 9.024 -3.490 11.795 1.00 0.00 H new ATOM 652 N GLN A 44 4.127 0.254 6.636 1.00 0.00 N ATOM 653 CA GLN A 44 2.691 -0.085 6.846 1.00 0.00 C ATOM 654 C GLN A 44 2.148 -0.823 5.620 1.00 0.00 C ATOM 655 O GLN A 44 1.468 -1.823 5.736 1.00 0.00 O ATOM 656 CB GLN A 44 1.891 1.203 7.057 1.00 0.00 C ATOM 657 CG GLN A 44 0.909 1.015 8.216 1.00 0.00 C ATOM 658 CD GLN A 44 1.570 1.451 9.525 1.00 0.00 C ATOM 659 OE1 GLN A 44 2.145 0.644 10.229 1.00 0.00 O ATOM 660 NE2 GLN A 44 1.513 2.705 9.885 1.00 0.00 N ATOM 0 H GLN A 44 4.331 1.251 6.569 1.00 0.00 H new ATOM 0 HA GLN A 44 2.597 -0.725 7.723 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.566 2.031 7.270 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.349 1.460 6.147 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.007 1.601 8.040 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.604 -0.029 8.281 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.031 3.383 9.295 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.951 3.006 10.756 1.00 0.00 H new ATOM 669 N LEU A 45 2.437 -0.335 4.444 1.00 0.00 N ATOM 670 CA LEU A 45 1.930 -1.006 3.211 1.00 0.00 C ATOM 671 C LEU A 45 2.468 -2.438 3.145 1.00 0.00 C ATOM 672 O LEU A 45 1.829 -3.329 2.620 1.00 0.00 O ATOM 673 CB LEU A 45 2.399 -0.227 1.981 1.00 0.00 C ATOM 674 CG LEU A 45 1.201 0.458 1.322 1.00 0.00 C ATOM 675 CD1 LEU A 45 1.684 1.335 0.167 1.00 0.00 C ATOM 676 CD2 LEU A 45 0.238 -0.603 0.784 1.00 0.00 C ATOM 0 H LEU A 45 3.002 0.499 4.283 1.00 0.00 H new ATOM 0 HA LEU A 45 0.841 -1.032 3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.142 0.516 2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.881 -0.901 1.273 1.00 0.00 H new ATOM 0 HG LEU A 45 0.689 1.076 2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.829 1.823 -0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.370 2.092 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.198 0.717 -0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.616 -0.115 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.752 -1.222 0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.109 -1.229 1.606 1.00 0.00 H new ATOM 688 N GLU A 46 3.641 -2.666 3.671 1.00 0.00 N ATOM 689 CA GLU A 46 4.226 -4.039 3.638 1.00 0.00 C ATOM 690 C GLU A 46 3.548 -4.924 4.690 1.00 0.00 C ATOM 691 O GLU A 46 3.941 -6.054 4.906 1.00 0.00 O ATOM 692 CB GLU A 46 5.725 -3.956 3.938 1.00 0.00 C ATOM 693 CG GLU A 46 6.520 -4.265 2.669 1.00 0.00 C ATOM 694 CD GLU A 46 7.957 -4.632 3.046 1.00 0.00 C ATOM 695 OE1 GLU A 46 8.201 -4.851 4.222 1.00 0.00 O ATOM 696 OE2 GLU A 46 8.787 -4.688 2.155 1.00 0.00 O ATOM 0 H GLU A 46 4.221 -1.960 4.123 1.00 0.00 H new ATOM 0 HA GLU A 46 4.068 -4.472 2.650 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.978 -2.961 4.305 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.988 -4.662 4.725 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.054 -5.087 2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.516 -3.401 2.005 1.00 0.00 H new ATOM 703 N ASN A 47 2.538 -4.423 5.354 1.00 0.00 N ATOM 704 CA ASN A 47 1.851 -5.241 6.392 1.00 0.00 C ATOM 705 C ASN A 47 0.405 -5.520 5.949 1.00 0.00 C ATOM 706 O ASN A 47 -0.390 -6.055 6.698 1.00 0.00 O ATOM 707 CB ASN A 47 1.896 -4.475 7.734 1.00 0.00 C ATOM 708 CG ASN A 47 0.495 -4.300 8.337 1.00 0.00 C ATOM 709 OD1 ASN A 47 0.197 -4.847 9.381 1.00 0.00 O ATOM 710 ND2 ASN A 47 -0.381 -3.559 7.716 1.00 0.00 N ATOM 0 H ASN A 47 2.162 -3.484 5.221 1.00 0.00 H new ATOM 0 HA ASN A 47 2.351 -6.201 6.522 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.531 -5.013 8.439 1.00 0.00 H new ATOM 0 HB3 ASN A 47 2.350 -3.496 7.579 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.316 -3.439 8.106 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.131 -3.100 6.840 1.00 0.00 H new ATOM 717 N TYR A 48 0.057 -5.172 4.740 1.00 0.00 N ATOM 718 CA TYR A 48 -1.335 -5.428 4.271 1.00 0.00 C ATOM 719 C TYR A 48 -1.452 -6.876 3.804 1.00 0.00 C ATOM 720 O TYR A 48 -2.458 -7.527 3.996 1.00 0.00 O ATOM 721 CB TYR A 48 -1.669 -4.488 3.111 1.00 0.00 C ATOM 722 CG TYR A 48 -2.041 -3.129 3.656 1.00 0.00 C ATOM 723 CD1 TYR A 48 -1.039 -2.235 4.058 1.00 0.00 C ATOM 724 CD2 TYR A 48 -3.390 -2.762 3.763 1.00 0.00 C ATOM 725 CE1 TYR A 48 -1.385 -0.976 4.566 1.00 0.00 C ATOM 726 CE2 TYR A 48 -3.736 -1.503 4.271 1.00 0.00 C ATOM 727 CZ TYR A 48 -2.734 -0.609 4.672 1.00 0.00 C ATOM 728 OH TYR A 48 -3.075 0.632 5.173 1.00 0.00 O ATOM 0 H TYR A 48 0.672 -4.724 4.060 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.032 -5.250 5.090 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.814 -4.401 2.441 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.493 -4.895 2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 48 0.000 -2.517 3.976 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.163 -3.450 3.454 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -0.612 -0.288 4.876 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -4.775 -1.221 4.354 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.754 0.527 5.872 1.00 0.00 H new ATOM 738 N CYS A 49 -0.422 -7.380 3.195 1.00 0.00 N ATOM 739 CA CYS A 49 -0.450 -8.787 2.708 1.00 0.00 C ATOM 740 C CYS A 49 -0.128 -9.731 3.868 1.00 0.00 C ATOM 741 O CYS A 49 0.426 -9.328 4.872 1.00 0.00 O ATOM 742 CB CYS A 49 0.593 -8.952 1.601 1.00 0.00 C ATOM 743 SG CYS A 49 0.808 -10.708 1.215 1.00 0.00 S ATOM 0 H CYS A 49 0.446 -6.877 3.011 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.439 -9.026 2.316 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.278 -8.410 0.709 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.543 -8.521 1.917 1.00 0.00 H new ATOM 748 N ASN A 50 -0.475 -10.982 3.742 1.00 0.00 N ATOM 749 CA ASN A 50 -0.191 -11.948 4.840 1.00 0.00 C ATOM 750 C ASN A 50 1.259 -12.426 4.742 1.00 0.00 C ATOM 751 O ASN A 50 1.773 -12.474 3.636 1.00 0.00 O ATOM 752 CB ASN A 50 -1.135 -13.147 4.721 1.00 0.00 C ATOM 753 CG ASN A 50 -2.045 -13.202 5.950 1.00 0.00 C ATOM 754 OD1 ASN A 50 -1.668 -12.766 7.019 1.00 0.00 O ATOM 755 ND2 ASN A 50 -3.238 -13.719 5.841 1.00 0.00 N ATOM 756 OXT ASN A 50 1.832 -12.735 5.774 1.00 0.00 O ATOM 0 H ASN A 50 -0.943 -11.377 2.926 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.345 -11.458 5.802 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.734 -13.063 3.815 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.560 -14.070 4.639 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.854 -13.757 6.653 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.555 -14.085 4.943 1.00 0.00 H new