USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 7 ASN : amide:sc= -2.66 K(o=-4.9,f=-10!) USER MOD Set 1.2: A 26 CYS SG : rot 86:sc= -2.69! USER MOD Set 1.3: A 40 LYS NZ :NH3+ -145:sc= 0.424 (180deg=-1.55!) USER MOD Set 2.1: A 20 TYR OH : rot -96:sc= 0.701 USER MOD Set 2.2: A 28 ASN : amide:sc= 0 X(o=1.4,f=1.6) USER MOD Set 2.3: A 29 GLN : amide:sc= 0.708 X(o=1.4,f=1.6) USER MOD Single : A 9 TYR OH : rot -46:sc= -1.5! USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -0.062 (180deg=-0.541) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.91! C(o=-0.91!,f=-1.4!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -0.808 USER MOD Single : A 24 ASN : amide:sc= -0.0165 X(o=-0.017,f=-0.034) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -1.63 K(o=-1.6,f=-1) USER MOD Single : A 43 SER OG : rot 180:sc= -1.17 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-2.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -8.018 12.064 1.472 1.00 0.00 N ATOM 2 CA GLY A 6 -7.343 11.070 2.357 1.00 0.00 C ATOM 3 C GLY A 6 -8.069 9.721 2.293 1.00 0.00 C ATOM 4 O GLY A 6 -9.276 9.650 2.419 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.304 10.947 2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.331 11.436 3.384 1.00 0.00 H new ATOM 8 N ASN A 7 -7.344 8.646 2.112 1.00 0.00 N ATOM 9 CA ASN A 7 -7.985 7.316 2.058 1.00 0.00 C ATOM 10 C ASN A 7 -7.056 6.285 2.688 1.00 0.00 C ATOM 11 O ASN A 7 -5.889 6.531 2.889 1.00 0.00 O ATOM 12 CB ASN A 7 -8.242 6.920 0.611 1.00 0.00 C ATOM 13 CG ASN A 7 -9.002 8.035 -0.110 1.00 0.00 C ATOM 14 OD1 ASN A 7 -8.447 9.078 -0.396 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.259 7.861 -0.417 1.00 0.00 N ATOM 0 H ASN A 7 -6.330 8.642 2.000 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.930 7.355 2.599 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.296 6.727 0.105 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.817 5.995 0.575 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.774 8.600 -0.896 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.726 6.986 -0.178 1.00 0.00 H new ATOM 22 N PHE A 8 -7.559 5.124 2.981 1.00 0.00 N ATOM 23 CA PHE A 8 -6.689 4.079 3.583 1.00 0.00 C ATOM 24 C PHE A 8 -6.318 3.074 2.500 1.00 0.00 C ATOM 25 O PHE A 8 -7.157 2.669 1.723 1.00 0.00 O ATOM 26 CB PHE A 8 -7.441 3.364 4.707 1.00 0.00 C ATOM 27 CG PHE A 8 -7.122 4.025 6.027 1.00 0.00 C ATOM 28 CD1 PHE A 8 -7.903 5.095 6.478 1.00 0.00 C ATOM 29 CD2 PHE A 8 -6.047 3.569 6.799 1.00 0.00 C ATOM 30 CE1 PHE A 8 -7.610 5.709 7.702 1.00 0.00 C ATOM 31 CE2 PHE A 8 -5.753 4.183 8.023 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.535 5.254 8.474 1.00 0.00 C ATOM 0 H PHE A 8 -8.531 4.852 2.831 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.790 4.537 3.994 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.514 3.399 4.521 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.157 2.312 4.737 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.732 5.447 5.882 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.444 2.743 6.451 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.214 6.534 8.050 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.924 3.831 8.619 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.308 5.729 9.417 1.00 0.00 H new ATOM 42 N TYR A 9 -5.079 2.665 2.411 1.00 0.00 N ATOM 43 CA TYR A 9 -4.752 1.687 1.327 1.00 0.00 C ATOM 44 C TYR A 9 -3.799 0.590 1.783 1.00 0.00 C ATOM 45 O TYR A 9 -2.623 0.818 1.973 1.00 0.00 O ATOM 46 CB TYR A 9 -4.139 2.397 0.124 1.00 0.00 C ATOM 47 CG TYR A 9 -4.952 2.015 -1.074 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.089 0.666 -1.386 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.596 2.988 -1.846 1.00 0.00 C ATOM 50 CE1 TYR A 9 -5.871 0.278 -2.469 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.376 2.600 -2.942 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.515 1.244 -3.253 1.00 0.00 C ATOM 53 OH TYR A 9 -7.292 0.860 -4.326 1.00 0.00 O ATOM 0 H TYR A 9 -4.307 2.950 3.013 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.698 1.221 1.052 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.149 3.477 0.268 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.098 2.103 -0.007 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.588 -0.080 -0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.492 4.034 -1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.982 -0.770 -2.706 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.869 3.347 -3.546 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.813 0.186 -4.852 1.00 0.00 H new ATOM 63 N ALA A 10 -4.290 -0.621 1.879 1.00 0.00 N ATOM 64 CA ALA A 10 -3.396 -1.759 2.248 1.00 0.00 C ATOM 65 C ALA A 10 -2.680 -2.164 0.962 1.00 0.00 C ATOM 66 O ALA A 10 -3.289 -2.672 0.050 1.00 0.00 O ATOM 67 CB ALA A 10 -4.232 -2.930 2.769 1.00 0.00 C ATOM 0 H ALA A 10 -5.266 -0.869 1.718 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.690 -1.479 3.030 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.574 -3.757 3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.793 -2.614 3.649 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.926 -3.255 1.994 1.00 0.00 H new ATOM 73 N VAL A 11 -1.419 -1.873 0.838 1.00 0.00 N ATOM 74 CA VAL A 11 -0.742 -2.173 -0.458 1.00 0.00 C ATOM 75 C VAL A 11 0.674 -2.740 -0.279 1.00 0.00 C ATOM 76 O VAL A 11 1.334 -2.487 0.709 1.00 0.00 O ATOM 77 CB VAL A 11 -0.655 -0.846 -1.199 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.176 -1.078 -2.614 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.036 -0.193 -1.231 1.00 0.00 C ATOM 0 H VAL A 11 -0.834 -1.449 1.558 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.309 -2.933 -0.996 1.00 0.00 H new ATOM 0 HB VAL A 11 0.049 -0.192 -0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.116 -0.125 -3.139 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.810 -1.543 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.876 -1.734 -3.132 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.977 0.758 -1.761 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.738 -0.851 -1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.380 -0.019 -0.211 1.00 0.00 H new ATOM 89 N ARG A 12 1.159 -3.492 -1.254 1.00 0.00 N ATOM 90 CA ARG A 12 2.544 -4.043 -1.143 1.00 0.00 C ATOM 91 C ARG A 12 2.923 -4.804 -2.422 1.00 0.00 C ATOM 92 O ARG A 12 4.076 -4.851 -2.795 1.00 0.00 O ATOM 93 CB ARG A 12 2.620 -4.945 0.106 1.00 0.00 C ATOM 94 CG ARG A 12 3.401 -6.253 -0.124 1.00 0.00 C ATOM 95 CD ARG A 12 2.442 -7.448 -0.027 1.00 0.00 C ATOM 96 NE ARG A 12 1.087 -7.057 -0.507 1.00 0.00 N ATOM 97 CZ ARG A 12 0.035 -7.697 -0.075 1.00 0.00 C ATOM 98 NH1 ARG A 12 0.107 -8.977 0.170 1.00 0.00 N ATOM 99 NH2 ARG A 12 -1.088 -7.059 0.108 1.00 0.00 N ATOM 0 H ARG A 12 0.657 -3.740 -2.106 1.00 0.00 H new ATOM 0 HA ARG A 12 3.263 -3.231 -1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.090 -4.389 0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.608 -5.188 0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.879 -6.236 -1.103 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.195 -6.350 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.822 -8.278 -0.622 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.385 -7.796 1.005 1.00 0.00 H new ATOM 0 HE ARG A 12 0.982 -6.291 -1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.985 -9.476 0.024 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.714 -9.479 0.508 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.144 -6.059 -0.087 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.910 -7.560 0.446 1.00 0.00 H new ATOM 113 N LYS A 13 1.975 -5.406 -3.080 1.00 0.00 N ATOM 114 CA LYS A 13 2.288 -6.174 -4.330 1.00 0.00 C ATOM 115 C LYS A 13 3.578 -6.982 -4.129 1.00 0.00 C ATOM 116 O LYS A 13 4.388 -7.132 -5.023 1.00 0.00 O ATOM 117 CB LYS A 13 2.416 -5.197 -5.520 1.00 0.00 C ATOM 118 CG LYS A 13 3.875 -4.774 -5.744 1.00 0.00 C ATOM 119 CD LYS A 13 3.919 -3.398 -6.409 1.00 0.00 C ATOM 120 CE LYS A 13 5.366 -3.060 -6.778 1.00 0.00 C ATOM 121 NZ LYS A 13 5.827 -3.970 -7.865 1.00 0.00 N ATOM 0 H LYS A 13 0.991 -5.403 -2.811 1.00 0.00 H new ATOM 0 HA LYS A 13 1.481 -6.873 -4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.030 -5.669 -6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.804 -4.314 -5.335 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.405 -4.745 -4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.384 -5.507 -6.370 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.293 -3.393 -7.302 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.518 -2.642 -5.734 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.437 -2.022 -7.104 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.009 -3.164 -5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.615 -3.526 -8.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.146 -4.870 -7.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.042 -4.150 -8.524 1.00 0.00 H new ATOM 135 N GLY A 14 3.763 -7.518 -2.956 1.00 0.00 N ATOM 136 CA GLY A 14 4.987 -8.323 -2.680 1.00 0.00 C ATOM 137 C GLY A 14 4.731 -9.243 -1.485 1.00 0.00 C ATOM 138 O GLY A 14 4.379 -10.394 -1.642 1.00 0.00 O ATOM 0 H GLY A 14 3.116 -7.433 -2.172 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.253 -8.913 -3.557 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.830 -7.664 -2.472 1.00 0.00 H new ATOM 142 N ARG A 15 4.899 -8.743 -0.286 1.00 0.00 N ATOM 143 CA ARG A 15 4.658 -9.595 0.914 1.00 0.00 C ATOM 144 C ARG A 15 4.386 -8.711 2.138 1.00 0.00 C ATOM 145 O ARG A 15 3.483 -8.967 2.908 1.00 0.00 O ATOM 146 CB ARG A 15 5.888 -10.468 1.171 1.00 0.00 C ATOM 147 CG ARG A 15 5.742 -11.191 2.513 1.00 0.00 C ATOM 148 CD ARG A 15 5.490 -12.679 2.270 1.00 0.00 C ATOM 149 NE ARG A 15 4.989 -13.307 3.523 1.00 0.00 N ATOM 150 CZ ARG A 15 4.615 -14.556 3.521 1.00 0.00 C ATOM 151 NH1 ARG A 15 5.497 -15.501 3.710 1.00 0.00 N ATOM 152 NH2 ARG A 15 3.361 -14.862 3.332 1.00 0.00 N ATOM 0 H ARG A 15 5.191 -7.786 -0.089 1.00 0.00 H new ATOM 0 HA ARG A 15 3.790 -10.230 0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.003 -11.195 0.367 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.787 -9.852 1.176 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.645 -11.057 3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.918 -10.760 3.082 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.763 -12.810 1.469 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.410 -13.167 1.948 1.00 0.00 H new ATOM 0 HE ARG A 15 4.938 -12.761 4.383 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.477 -15.261 3.859 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.205 -16.478 3.709 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.672 -14.124 3.186 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.069 -15.839 3.331 1.00 0.00 H new ATOM 166 N GLU A 16 5.164 -7.678 2.330 1.00 0.00 N ATOM 167 CA GLU A 16 4.949 -6.791 3.513 1.00 0.00 C ATOM 168 C GLU A 16 3.493 -6.312 3.555 1.00 0.00 C ATOM 169 O GLU A 16 2.651 -6.961 4.136 1.00 0.00 O ATOM 170 CB GLU A 16 5.888 -5.585 3.425 1.00 0.00 C ATOM 171 CG GLU A 16 7.334 -6.053 3.601 1.00 0.00 C ATOM 172 CD GLU A 16 7.462 -6.831 4.912 1.00 0.00 C ATOM 173 OE1 GLU A 16 7.275 -6.229 5.956 1.00 0.00 O ATOM 174 OE2 GLU A 16 7.745 -8.016 4.850 1.00 0.00 O ATOM 0 H GLU A 16 5.937 -7.410 1.721 1.00 0.00 H new ATOM 0 HA GLU A 16 5.162 -7.352 4.423 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.770 -5.088 2.462 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.634 -4.856 4.194 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.628 -6.683 2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.007 -5.195 3.607 1.00 0.00 H new ATOM 181 N THR A 17 3.217 -5.174 2.946 1.00 0.00 N ATOM 182 CA THR A 17 1.827 -4.589 2.921 1.00 0.00 C ATOM 183 C THR A 17 1.728 -3.450 3.928 1.00 0.00 C ATOM 184 O THR A 17 1.930 -3.629 5.113 1.00 0.00 O ATOM 185 CB THR A 17 0.755 -5.657 3.208 1.00 0.00 C ATOM 186 OG1 THR A 17 -0.442 -5.303 2.529 1.00 0.00 O ATOM 187 CG2 THR A 17 0.473 -5.743 4.711 1.00 0.00 C ATOM 0 H THR A 17 3.913 -4.614 2.454 1.00 0.00 H new ATOM 0 HA THR A 17 1.641 -4.202 1.919 1.00 0.00 H new ATOM 0 HB THR A 17 1.116 -6.625 2.862 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.130 -5.979 2.705 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.287 -6.502 4.896 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.389 -6.010 5.238 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.116 -4.778 5.070 1.00 0.00 H new ATOM 195 N GLY A 18 1.410 -2.274 3.460 1.00 0.00 N ATOM 196 CA GLY A 18 1.290 -1.119 4.387 1.00 0.00 C ATOM 197 C GLY A 18 0.005 -0.364 4.076 1.00 0.00 C ATOM 198 O GLY A 18 -0.370 -0.200 2.933 1.00 0.00 O ATOM 0 H GLY A 18 1.229 -2.066 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.282 -1.465 5.421 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.150 -0.458 4.279 1.00 0.00 H new ATOM 202 N ILE A 19 -0.684 0.084 5.084 1.00 0.00 N ATOM 203 CA ILE A 19 -1.947 0.807 4.845 1.00 0.00 C ATOM 204 C ILE A 19 -1.707 2.316 4.830 1.00 0.00 C ATOM 205 O ILE A 19 -1.322 2.899 5.824 1.00 0.00 O ATOM 206 CB ILE A 19 -2.947 0.456 5.944 1.00 0.00 C ATOM 207 CG1 ILE A 19 -2.879 -1.049 6.212 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.357 0.836 5.484 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.090 -1.487 7.038 1.00 0.00 C ATOM 0 H ILE A 19 -0.421 -0.022 6.064 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.346 0.510 3.875 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.708 1.002 6.857 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.855 -1.594 5.269 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.959 -1.291 6.743 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.074 0.587 6.266 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.398 1.906 5.282 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.604 0.286 4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.034 -2.559 7.225 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.095 -0.953 7.988 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.005 -1.261 6.490 1.00 0.00 H new ATOM 221 N TYR A 20 -1.950 2.962 3.719 1.00 0.00 N ATOM 222 CA TYR A 20 -1.755 4.436 3.672 1.00 0.00 C ATOM 223 C TYR A 20 -2.978 5.093 4.268 1.00 0.00 C ATOM 224 O TYR A 20 -3.925 4.429 4.639 1.00 0.00 O ATOM 225 CB TYR A 20 -1.648 4.936 2.240 1.00 0.00 C ATOM 226 CG TYR A 20 -0.770 4.014 1.428 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.518 3.708 1.876 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.241 3.473 0.227 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.337 2.857 1.125 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.424 2.621 -0.525 1.00 0.00 C ATOM 231 CZ TYR A 20 0.865 2.313 -0.076 1.00 0.00 C ATOM 232 OH TYR A 20 1.673 1.473 -0.817 1.00 0.00 O ATOM 0 H TYR A 20 -2.272 2.534 2.851 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.840 4.675 4.214 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.640 4.993 1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.236 5.945 2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.881 4.128 2.802 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.235 3.713 -0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.332 2.620 1.471 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.788 2.202 -1.451 1.00 0.00 H new ATOM 0 HH TYR A 20 2.122 1.987 -1.520 1.00 0.00 H new ATOM 242 N ASN A 21 -2.958 6.389 4.347 1.00 0.00 N ATOM 243 CA ASN A 21 -4.095 7.135 4.909 1.00 0.00 C ATOM 244 C ASN A 21 -4.108 8.504 4.246 1.00 0.00 C ATOM 245 O ASN A 21 -3.999 9.528 4.890 1.00 0.00 O ATOM 246 CB ASN A 21 -3.832 7.272 6.385 1.00 0.00 C ATOM 247 CG ASN A 21 -4.811 8.271 7.006 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.979 8.282 6.669 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.384 9.116 7.903 1.00 0.00 N ATOM 0 H ASN A 21 -2.180 6.970 4.036 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.053 6.641 4.743 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.934 6.302 6.871 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.807 7.605 6.550 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.030 9.785 8.321 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.404 9.107 8.186 1.00 0.00 H new ATOM 256 N THR A 22 -4.205 8.519 2.950 1.00 0.00 N ATOM 257 CA THR A 22 -4.185 9.794 2.213 1.00 0.00 C ATOM 258 C THR A 22 -4.804 9.572 0.839 1.00 0.00 C ATOM 259 O THR A 22 -4.856 8.460 0.365 1.00 0.00 O ATOM 260 CB THR A 22 -2.733 10.232 2.046 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.954 9.702 3.110 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.648 11.751 2.060 1.00 0.00 C ATOM 0 H THR A 22 -4.298 7.687 2.368 1.00 0.00 H new ATOM 0 HA THR A 22 -4.746 10.558 2.752 1.00 0.00 H new ATOM 0 HB THR A 22 -2.352 9.861 1.095 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.206 10.306 3.301 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.609 12.058 1.940 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.243 12.156 1.241 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.031 12.128 3.008 1.00 0.00 H new ATOM 270 N TRP A 23 -5.269 10.596 0.186 1.00 0.00 N ATOM 271 CA TRP A 23 -5.832 10.377 -1.169 1.00 0.00 C ATOM 272 C TRP A 23 -4.639 10.257 -2.114 1.00 0.00 C ATOM 273 O TRP A 23 -4.621 9.452 -3.024 1.00 0.00 O ATOM 274 CB TRP A 23 -6.738 11.544 -1.571 1.00 0.00 C ATOM 275 CG TRP A 23 -6.830 11.633 -3.060 1.00 0.00 C ATOM 276 CD1 TRP A 23 -7.784 11.054 -3.825 1.00 0.00 C ATOM 277 CD2 TRP A 23 -5.941 12.330 -3.972 1.00 0.00 C ATOM 278 NE1 TRP A 23 -7.532 11.352 -5.153 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.405 12.138 -5.294 1.00 0.00 C ATOM 280 CE3 TRP A 23 -4.789 13.103 -3.776 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -5.741 12.695 -6.386 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -4.116 13.666 -4.872 1.00 0.00 C ATOM 283 CH2 TRP A 23 -4.592 13.461 -6.176 1.00 0.00 C ATOM 0 H TRP A 23 -5.284 11.558 0.524 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.448 9.478 -1.203 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.732 11.407 -1.145 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.344 12.476 -1.167 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.607 10.457 -3.460 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -8.108 11.031 -5.931 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.416 13.267 -2.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.112 12.535 -7.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.228 14.259 -4.711 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.071 13.895 -7.016 1.00 0.00 H new ATOM 294 N ASN A 24 -3.625 11.052 -1.877 1.00 0.00 N ATOM 295 CA ASN A 24 -2.413 10.995 -2.721 1.00 0.00 C ATOM 296 C ASN A 24 -1.747 9.639 -2.518 1.00 0.00 C ATOM 297 O ASN A 24 -1.573 8.875 -3.447 1.00 0.00 O ATOM 298 CB ASN A 24 -1.445 12.107 -2.317 1.00 0.00 C ATOM 299 CG ASN A 24 -0.377 12.274 -3.399 1.00 0.00 C ATOM 300 OD1 ASN A 24 0.800 12.118 -3.138 1.00 0.00 O ATOM 301 ND2 ASN A 24 -0.739 12.585 -4.614 1.00 0.00 N ATOM 0 H ASN A 24 -3.594 11.741 -1.126 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.684 11.129 -3.768 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.987 13.043 -2.179 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.976 11.866 -1.363 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.035 12.697 -5.343 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.726 12.716 -4.834 1.00 0.00 H new ATOM 308 N GLU A 25 -1.397 9.319 -1.302 1.00 0.00 N ATOM 309 CA GLU A 25 -0.773 8.000 -1.038 1.00 0.00 C ATOM 310 C GLU A 25 -1.605 6.942 -1.749 1.00 0.00 C ATOM 311 O GLU A 25 -1.096 6.038 -2.374 1.00 0.00 O ATOM 312 CB GLU A 25 -0.793 7.719 0.463 1.00 0.00 C ATOM 313 CG GLU A 25 0.158 8.670 1.189 1.00 0.00 C ATOM 314 CD GLU A 25 1.477 8.775 0.421 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.363 7.981 0.692 1.00 0.00 O ATOM 316 OE2 GLU A 25 1.579 9.648 -0.426 1.00 0.00 O ATOM 0 H GLU A 25 -1.518 9.916 -0.484 1.00 0.00 H new ATOM 0 HA GLU A 25 0.258 7.989 -1.393 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.805 7.839 0.850 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.500 6.686 0.651 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.299 9.655 1.280 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.344 8.310 2.201 1.00 0.00 H new ATOM 323 N CYS A 26 -2.895 7.065 -1.659 1.00 0.00 N ATOM 324 CA CYS A 26 -3.785 6.086 -2.323 1.00 0.00 C ATOM 325 C CYS A 26 -3.554 6.141 -3.826 1.00 0.00 C ATOM 326 O CYS A 26 -2.840 5.338 -4.394 1.00 0.00 O ATOM 327 CB CYS A 26 -5.236 6.436 -1.968 1.00 0.00 C ATOM 328 SG CYS A 26 -6.382 5.747 -3.190 1.00 0.00 S ATOM 0 H CYS A 26 -3.373 7.808 -1.150 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.574 5.071 -1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.477 6.048 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.353 7.519 -1.923 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.682 4.525 -2.863 1.00 0.00 H new ATOM 334 N LYS A 27 -4.148 7.086 -4.462 1.00 0.00 N ATOM 335 CA LYS A 27 -3.989 7.240 -5.918 1.00 0.00 C ATOM 336 C LYS A 27 -2.505 7.200 -6.292 1.00 0.00 C ATOM 337 O LYS A 27 -2.072 6.376 -7.073 1.00 0.00 O ATOM 338 CB LYS A 27 -4.569 8.593 -6.258 1.00 0.00 C ATOM 339 CG LYS A 27 -5.987 8.429 -6.804 1.00 0.00 C ATOM 340 CD LYS A 27 -6.984 8.435 -5.642 1.00 0.00 C ATOM 341 CE LYS A 27 -8.404 8.592 -6.187 1.00 0.00 C ATOM 342 NZ LYS A 27 -8.908 7.268 -6.648 1.00 0.00 N ATOM 0 H LYS A 27 -4.755 7.779 -4.024 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.489 6.439 -6.462 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.583 9.226 -5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.941 9.092 -6.996 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.217 9.237 -7.499 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.068 7.496 -7.362 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.902 7.508 -5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.754 9.251 -4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.059 8.994 -5.414 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.412 9.304 -7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.874 7.374 -7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.287 6.902 -7.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.915 6.602 -5.849 1.00 0.00 H new ATOM 356 N ASN A 28 -1.727 8.091 -5.743 1.00 0.00 N ATOM 357 CA ASN A 28 -0.273 8.114 -6.068 1.00 0.00 C ATOM 358 C ASN A 28 0.282 6.691 -6.035 1.00 0.00 C ATOM 359 O ASN A 28 1.010 6.278 -6.916 1.00 0.00 O ATOM 360 CB ASN A 28 0.467 8.968 -5.037 1.00 0.00 C ATOM 361 CG ASN A 28 1.894 9.227 -5.521 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.830 8.620 -5.040 1.00 0.00 O ATOM 363 ND2 ASN A 28 2.102 10.109 -6.461 1.00 0.00 N ATOM 0 H ASN A 28 -2.035 8.805 -5.083 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.133 8.537 -7.063 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.056 9.913 -4.889 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.485 8.459 -4.073 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.050 10.288 -6.791 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.316 10.619 -6.865 1.00 0.00 H new ATOM 370 N GLN A 29 -0.055 5.939 -5.026 1.00 0.00 N ATOM 371 CA GLN A 29 0.453 4.546 -4.935 1.00 0.00 C ATOM 372 C GLN A 29 -0.251 3.682 -5.982 1.00 0.00 C ATOM 373 O GLN A 29 0.267 2.673 -6.420 1.00 0.00 O ATOM 374 CB GLN A 29 0.176 3.996 -3.535 1.00 0.00 C ATOM 375 CG GLN A 29 1.065 4.716 -2.515 1.00 0.00 C ATOM 376 CD GLN A 29 2.528 4.335 -2.748 1.00 0.00 C ATOM 377 OE1 GLN A 29 2.964 3.278 -2.341 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.309 5.160 -3.389 1.00 0.00 N ATOM 0 H GLN A 29 -0.662 6.231 -4.260 1.00 0.00 H new ATOM 0 HA GLN A 29 1.527 4.532 -5.120 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.874 4.136 -3.280 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.371 2.924 -3.509 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.941 5.795 -2.607 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.766 4.446 -1.502 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.942 6.048 -3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.287 4.917 -3.548 1.00 0.00 H new ATOM 387 N VAL A 30 -1.428 4.070 -6.392 1.00 0.00 N ATOM 388 CA VAL A 30 -2.162 3.271 -7.413 1.00 0.00 C ATOM 389 C VAL A 30 -3.033 4.194 -8.270 1.00 0.00 C ATOM 390 O VAL A 30 -4.244 4.154 -8.204 1.00 0.00 O ATOM 391 CB VAL A 30 -3.044 2.240 -6.711 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.166 1.153 -6.096 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.842 2.923 -5.604 1.00 0.00 C ATOM 0 H VAL A 30 -1.912 4.905 -6.064 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.444 2.761 -8.056 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.726 1.795 -7.436 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.795 0.417 -5.595 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.590 0.663 -6.881 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.485 1.601 -5.372 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.472 2.188 -5.103 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.156 3.366 -4.882 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.469 3.703 -6.036 1.00 0.00 H new ATOM 403 N ASP A 31 -2.424 5.024 -9.075 1.00 0.00 N ATOM 404 CA ASP A 31 -3.220 5.945 -9.935 1.00 0.00 C ATOM 405 C ASP A 31 -3.148 5.468 -11.389 1.00 0.00 C ATOM 406 O ASP A 31 -4.014 5.745 -12.195 1.00 0.00 O ATOM 407 CB ASP A 31 -2.666 7.375 -9.788 1.00 0.00 C ATOM 408 CG ASP A 31 -1.789 7.758 -10.989 1.00 0.00 C ATOM 409 OD1 ASP A 31 -0.812 7.068 -11.228 1.00 0.00 O ATOM 410 OD2 ASP A 31 -2.114 8.733 -11.646 1.00 0.00 O ATOM 0 H ASP A 31 -1.412 5.103 -9.173 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.266 5.946 -9.627 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.492 8.080 -9.698 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.083 7.449 -8.870 1.00 0.00 H new ATOM 415 N GLY A 32 -2.116 4.755 -11.719 1.00 0.00 N ATOM 416 CA GLY A 32 -1.963 4.249 -13.112 1.00 0.00 C ATOM 417 C GLY A 32 -1.645 2.753 -13.078 1.00 0.00 C ATOM 418 O GLY A 32 -0.678 2.301 -13.657 1.00 0.00 O ATOM 0 H GLY A 32 -1.363 4.496 -11.081 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.879 4.424 -13.677 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.166 4.790 -13.621 1.00 0.00 H new ATOM 422 N TYR A 33 -2.448 1.982 -12.398 1.00 0.00 N ATOM 423 CA TYR A 33 -2.191 0.527 -12.318 1.00 0.00 C ATOM 424 C TYR A 33 -3.387 -0.241 -12.882 1.00 0.00 C ATOM 425 O TYR A 33 -4.443 -0.298 -12.283 1.00 0.00 O ATOM 426 CB TYR A 33 -1.955 0.138 -10.857 1.00 0.00 C ATOM 427 CG TYR A 33 -0.768 0.904 -10.330 1.00 0.00 C ATOM 428 CD1 TYR A 33 -0.831 2.297 -10.227 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.395 0.224 -9.953 1.00 0.00 C ATOM 430 CE1 TYR A 33 0.267 3.016 -9.743 1.00 0.00 C ATOM 431 CE2 TYR A 33 1.497 0.942 -9.470 1.00 0.00 C ATOM 432 CZ TYR A 33 1.433 2.338 -9.366 1.00 0.00 C ATOM 433 OH TYR A 33 2.519 3.045 -8.891 1.00 0.00 O ATOM 0 H TYR A 33 -3.274 2.304 -11.894 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.307 0.277 -12.905 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.840 0.359 -10.261 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.777 -0.934 -10.777 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.729 2.819 -10.522 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.443 -0.852 -10.034 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.216 4.092 -9.660 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.396 0.419 -9.178 1.00 0.00 H new ATOM 0 HH TYR A 33 3.245 2.423 -8.674 1.00 0.00 H new ATOM 443 N GLY A 34 -3.228 -0.832 -14.036 1.00 0.00 N ATOM 444 CA GLY A 34 -4.352 -1.598 -14.650 1.00 0.00 C ATOM 445 C GLY A 34 -5.047 -2.446 -13.585 1.00 0.00 C ATOM 446 O GLY A 34 -6.217 -2.272 -13.305 1.00 0.00 O ATOM 0 H GLY A 34 -2.366 -0.817 -14.581 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.067 -0.911 -15.104 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.975 -2.238 -15.448 1.00 0.00 H new ATOM 450 N GLY A 35 -4.341 -3.366 -12.988 1.00 0.00 N ATOM 451 CA GLY A 35 -4.966 -4.225 -11.943 1.00 0.00 C ATOM 452 C GLY A 35 -3.969 -4.456 -10.810 1.00 0.00 C ATOM 453 O GLY A 35 -3.567 -5.571 -10.540 1.00 0.00 O ATOM 0 H GLY A 35 -3.358 -3.560 -13.179 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.867 -3.749 -11.557 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.269 -5.179 -12.375 1.00 0.00 H new ATOM 457 N ALA A 36 -3.563 -3.410 -10.145 1.00 0.00 N ATOM 458 CA ALA A 36 -2.587 -3.566 -9.031 1.00 0.00 C ATOM 459 C ALA A 36 -3.186 -4.459 -7.940 1.00 0.00 C ATOM 460 O ALA A 36 -4.338 -4.841 -7.992 1.00 0.00 O ATOM 461 CB ALA A 36 -2.260 -2.191 -8.446 1.00 0.00 C ATOM 0 H ALA A 36 -3.866 -2.453 -10.325 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.675 -4.027 -9.411 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.546 -2.303 -7.630 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.828 -1.559 -9.222 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.173 -1.730 -8.068 1.00 0.00 H new ATOM 467 N ILE A 37 -2.401 -4.789 -6.953 1.00 0.00 N ATOM 468 CA ILE A 37 -2.894 -5.659 -5.844 1.00 0.00 C ATOM 469 C ILE A 37 -3.639 -4.819 -4.824 1.00 0.00 C ATOM 470 O ILE A 37 -4.615 -5.243 -4.242 1.00 0.00 O ATOM 471 CB ILE A 37 -1.694 -6.277 -5.131 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.176 -7.232 -4.025 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.849 -5.160 -4.526 1.00 0.00 C ATOM 474 CD1 ILE A 37 -2.650 -6.445 -2.793 1.00 0.00 C ATOM 0 H ILE A 37 -1.429 -4.491 -6.865 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.549 -6.425 -6.260 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.095 -6.844 -5.843 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.990 -7.851 -4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.367 -7.906 -3.743 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.011 -5.591 -4.014 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.504 -4.495 -5.318 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.450 -4.595 -3.813 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.986 -7.141 -2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.826 -5.846 -2.405 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.474 -5.790 -3.075 1.00 0.00 H new ATOM 486 N TYR A 38 -3.117 -3.658 -4.584 1.00 0.00 N ATOM 487 CA TYR A 38 -3.669 -2.715 -3.570 1.00 0.00 C ATOM 488 C TYR A 38 -5.053 -3.116 -3.043 1.00 0.00 C ATOM 489 O TYR A 38 -5.960 -3.450 -3.779 1.00 0.00 O ATOM 490 CB TYR A 38 -3.709 -1.303 -4.155 1.00 0.00 C ATOM 491 CG TYR A 38 -4.711 -1.184 -5.290 1.00 0.00 C ATOM 492 CD1 TYR A 38 -6.091 -1.273 -5.049 1.00 0.00 C ATOM 493 CD2 TYR A 38 -4.251 -0.950 -6.590 1.00 0.00 C ATOM 494 CE1 TYR A 38 -7.000 -1.131 -6.101 1.00 0.00 C ATOM 495 CE2 TYR A 38 -5.163 -0.806 -7.645 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.537 -0.895 -7.399 1.00 0.00 C ATOM 497 OH TYR A 38 -7.436 -0.751 -8.435 1.00 0.00 O ATOM 0 H TYR A 38 -2.293 -3.304 -5.069 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.001 -2.750 -2.709 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.966 -0.592 -3.369 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.717 -1.033 -4.518 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.452 -1.452 -4.047 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.190 -0.880 -6.782 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.061 -1.204 -5.911 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.805 -0.626 -8.648 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.949 -0.591 -9.271 1.00 0.00 H new ATOM 507 N LYS A 39 -5.202 -3.052 -1.748 1.00 0.00 N ATOM 508 CA LYS A 39 -6.497 -3.379 -1.096 1.00 0.00 C ATOM 509 C LYS A 39 -7.033 -2.078 -0.506 1.00 0.00 C ATOM 510 O LYS A 39 -6.789 -1.749 0.641 1.00 0.00 O ATOM 511 CB LYS A 39 -6.282 -4.402 0.026 1.00 0.00 C ATOM 512 CG LYS A 39 -7.134 -5.643 -0.243 1.00 0.00 C ATOM 513 CD LYS A 39 -6.328 -6.646 -1.070 1.00 0.00 C ATOM 514 CE LYS A 39 -7.285 -7.559 -1.835 1.00 0.00 C ATOM 515 NZ LYS A 39 -6.886 -8.980 -1.630 1.00 0.00 N ATOM 0 H LYS A 39 -4.461 -2.780 -1.102 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.195 -3.808 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.229 -4.677 0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.551 -3.965 0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.442 -6.097 0.699 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.044 -5.364 -0.775 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.676 -6.119 -1.767 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.686 -7.238 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.307 -7.404 -1.490 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.267 -7.315 -2.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.537 -9.602 -2.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.917 -9.122 -1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.925 -9.209 -0.616 1.00 0.00 H new ATOM 529 N LYS A 40 -7.720 -1.317 -1.303 1.00 0.00 N ATOM 530 CA LYS A 40 -8.243 -0.010 -0.828 1.00 0.00 C ATOM 531 C LYS A 40 -9.043 -0.178 0.461 1.00 0.00 C ATOM 532 O LYS A 40 -9.644 -1.205 0.710 1.00 0.00 O ATOM 533 CB LYS A 40 -9.144 0.582 -1.909 1.00 0.00 C ATOM 534 CG LYS A 40 -8.946 2.092 -1.965 1.00 0.00 C ATOM 535 CD LYS A 40 -10.197 2.789 -1.426 1.00 0.00 C ATOM 536 CE LYS A 40 -10.419 4.100 -2.179 1.00 0.00 C ATOM 537 NZ LYS A 40 -9.260 5.008 -1.947 1.00 0.00 N ATOM 0 H LYS A 40 -7.944 -1.545 -2.272 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.402 0.654 -0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.910 0.138 -2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.187 0.349 -1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.075 2.378 -1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.754 2.407 -2.991 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.065 2.140 -1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.085 2.985 -0.360 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.534 3.905 -3.245 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.340 4.575 -1.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.593 5.992 -1.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.800 4.761 -1.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.578 4.905 -2.725 1.00 0.00 H new ATOM 551 N PHE A 41 -9.053 0.838 1.279 1.00 0.00 N ATOM 552 CA PHE A 41 -9.810 0.766 2.555 1.00 0.00 C ATOM 553 C PHE A 41 -10.122 2.170 3.056 1.00 0.00 C ATOM 554 O PHE A 41 -9.497 3.141 2.669 1.00 0.00 O ATOM 555 CB PHE A 41 -8.987 0.034 3.595 1.00 0.00 C ATOM 556 CG PHE A 41 -9.511 -1.373 3.684 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.819 -1.590 4.121 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.706 -2.453 3.306 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.328 -2.886 4.184 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.213 -3.757 3.372 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.526 -3.973 3.811 1.00 0.00 C ATOM 0 H PHE A 41 -8.566 1.719 1.115 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.743 0.230 2.383 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.933 0.033 3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.061 0.532 4.562 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.437 -0.753 4.410 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.696 -2.282 2.964 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.341 -3.053 4.520 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.593 -4.594 3.085 1.00 0.00 H new ATOM 0 HZ PHE A 41 -10.920 -4.977 3.862 1.00 0.00 H new ATOM 571 N ASN A 42 -11.090 2.281 3.914 1.00 0.00 N ATOM 572 CA ASN A 42 -11.461 3.610 4.446 1.00 0.00 C ATOM 573 C ASN A 42 -11.586 3.503 5.960 1.00 0.00 C ATOM 574 O ASN A 42 -12.432 4.120 6.575 1.00 0.00 O ATOM 575 CB ASN A 42 -12.797 4.003 3.847 1.00 0.00 C ATOM 576 CG ASN A 42 -13.181 5.408 4.315 1.00 0.00 C ATOM 577 OD1 ASN A 42 -12.656 6.388 3.825 1.00 0.00 O ATOM 578 ND2 ASN A 42 -14.079 5.548 5.251 1.00 0.00 N ATOM 0 H ASN A 42 -11.643 1.502 4.271 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.710 4.358 4.194 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.740 3.975 2.759 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.564 3.288 4.145 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -14.340 6.480 5.572 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -14.520 4.725 5.662 1.00 0.00 H new ATOM 585 N SER A 43 -10.753 2.704 6.555 1.00 0.00 N ATOM 586 CA SER A 43 -10.810 2.520 8.022 1.00 0.00 C ATOM 587 C SER A 43 -9.742 1.508 8.421 1.00 0.00 C ATOM 588 O SER A 43 -9.948 0.314 8.337 1.00 0.00 O ATOM 589 CB SER A 43 -12.190 1.990 8.404 1.00 0.00 C ATOM 590 OG SER A 43 -12.101 1.292 9.639 1.00 0.00 O ATOM 0 H SER A 43 -10.028 2.166 6.081 1.00 0.00 H new ATOM 0 HA SER A 43 -10.634 3.466 8.534 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.898 2.815 8.490 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.566 1.327 7.625 1.00 0.00 H new ATOM 0 HG SER A 43 -12.986 0.952 9.887 1.00 0.00 H new ATOM 596 N TYR A 44 -8.597 1.985 8.833 1.00 0.00 N ATOM 597 CA TYR A 44 -7.483 1.075 9.234 1.00 0.00 C ATOM 598 C TYR A 44 -8.049 -0.185 9.892 1.00 0.00 C ATOM 599 O TYR A 44 -7.501 -1.261 9.772 1.00 0.00 O ATOM 600 CB TYR A 44 -6.577 1.804 10.227 1.00 0.00 C ATOM 601 CG TYR A 44 -5.319 1.002 10.446 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.546 0.604 9.351 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.927 0.658 11.744 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.377 -0.141 9.554 1.00 0.00 C ATOM 605 CE2 TYR A 44 -3.760 -0.086 11.948 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.984 -0.486 10.853 1.00 0.00 C ATOM 607 OH TYR A 44 -1.832 -1.218 11.053 1.00 0.00 O ATOM 0 H TYR A 44 -8.383 2.979 8.910 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.913 0.789 8.350 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.327 2.795 9.847 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.099 1.947 11.173 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.850 0.871 8.350 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.525 0.967 12.589 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.779 -0.449 8.709 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.457 -0.352 12.950 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.704 -1.371 12.013 1.00 0.00 H new ATOM 617 N GLU A 45 -9.148 -0.060 10.577 1.00 0.00 N ATOM 618 CA GLU A 45 -9.755 -1.248 11.238 1.00 0.00 C ATOM 619 C GLU A 45 -9.981 -2.352 10.204 1.00 0.00 C ATOM 620 O GLU A 45 -9.682 -3.506 10.440 1.00 0.00 O ATOM 621 CB GLU A 45 -11.096 -0.859 11.862 1.00 0.00 C ATOM 622 CG GLU A 45 -10.888 -0.484 13.329 1.00 0.00 C ATOM 623 CD GLU A 45 -11.737 -1.399 14.214 1.00 0.00 C ATOM 624 OE1 GLU A 45 -12.736 -1.902 13.725 1.00 0.00 O ATOM 625 OE2 GLU A 45 -11.373 -1.582 15.364 1.00 0.00 O ATOM 0 H GLU A 45 -9.655 0.815 10.709 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.081 -1.609 12.015 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.531 -0.020 11.320 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.799 -1.688 11.784 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.835 -0.579 13.594 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.165 0.557 13.492 1.00 0.00 H new ATOM 632 N GLN A 46 -10.505 -2.011 9.058 1.00 0.00 N ATOM 633 CA GLN A 46 -10.746 -3.035 8.025 1.00 0.00 C ATOM 634 C GLN A 46 -9.433 -3.334 7.327 1.00 0.00 C ATOM 635 O GLN A 46 -9.019 -4.470 7.202 1.00 0.00 O ATOM 636 CB GLN A 46 -11.766 -2.505 7.025 1.00 0.00 C ATOM 637 CG GLN A 46 -13.012 -2.038 7.778 1.00 0.00 C ATOM 638 CD GLN A 46 -14.055 -1.530 6.781 1.00 0.00 C ATOM 639 OE1 GLN A 46 -14.243 -0.338 6.635 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.746 -2.389 6.084 1.00 0.00 N ATOM 0 H GLN A 46 -10.775 -1.062 8.800 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.135 -3.949 8.475 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.340 -1.679 6.456 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.030 -3.283 6.309 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.424 -2.860 8.364 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.750 -1.246 8.480 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.588 -3.389 6.206 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.444 -2.060 5.417 1.00 0.00 H new ATOM 649 N ALA A 47 -8.767 -2.314 6.893 1.00 0.00 N ATOM 650 CA ALA A 47 -7.465 -2.513 6.222 1.00 0.00 C ATOM 651 C ALA A 47 -6.585 -3.366 7.130 1.00 0.00 C ATOM 652 O ALA A 47 -6.033 -4.367 6.721 1.00 0.00 O ATOM 653 CB ALA A 47 -6.803 -1.158 5.988 1.00 0.00 C ATOM 0 H ALA A 47 -9.070 -1.343 6.974 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.604 -3.010 5.262 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.843 -1.303 5.493 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.446 -0.543 5.359 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.647 -0.659 6.945 1.00 0.00 H new ATOM 659 N LYS A 48 -6.470 -2.983 8.372 1.00 0.00 N ATOM 660 CA LYS A 48 -5.644 -3.784 9.318 1.00 0.00 C ATOM 661 C LYS A 48 -6.253 -5.177 9.422 1.00 0.00 C ATOM 662 O LYS A 48 -5.566 -6.178 9.358 1.00 0.00 O ATOM 663 CB LYS A 48 -5.634 -3.127 10.701 1.00 0.00 C ATOM 664 CG LYS A 48 -4.283 -3.382 11.373 1.00 0.00 C ATOM 665 CD LYS A 48 -4.452 -4.423 12.481 1.00 0.00 C ATOM 666 CE LYS A 48 -4.059 -3.804 13.823 1.00 0.00 C ATOM 667 NZ LYS A 48 -3.162 -4.738 14.559 1.00 0.00 N ATOM 0 H LYS A 48 -6.910 -2.154 8.771 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.618 -3.841 8.954 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.810 -2.055 10.608 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.440 -3.531 11.314 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.559 -3.733 10.637 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.891 -2.454 11.788 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.485 -4.769 12.516 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.831 -5.295 12.274 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.555 -2.851 13.662 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.951 -3.597 14.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.895 -4.316 15.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.658 -5.637 14.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.306 -4.914 13.995 1.00 0.00 H new ATOM 681 N SER A 49 -7.546 -5.248 9.572 1.00 0.00 N ATOM 682 CA SER A 49 -8.212 -6.569 9.668 1.00 0.00 C ATOM 683 C SER A 49 -7.664 -7.488 8.574 1.00 0.00 C ATOM 684 O SER A 49 -7.333 -8.629 8.822 1.00 0.00 O ATOM 685 CB SER A 49 -9.718 -6.389 9.486 1.00 0.00 C ATOM 686 OG SER A 49 -10.286 -7.610 9.029 1.00 0.00 O ATOM 0 H SER A 49 -8.169 -4.443 9.632 1.00 0.00 H new ATOM 0 HA SER A 49 -8.018 -7.013 10.645 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.177 -6.092 10.429 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.917 -5.592 8.770 1.00 0.00 H new ATOM 0 HG SER A 49 -11.253 -7.498 8.913 1.00 0.00 H new ATOM 692 N PHE A 50 -7.548 -6.999 7.366 1.00 0.00 N ATOM 693 CA PHE A 50 -7.005 -7.853 6.276 1.00 0.00 C ATOM 694 C PHE A 50 -5.491 -7.955 6.438 1.00 0.00 C ATOM 695 O PHE A 50 -4.886 -8.962 6.130 1.00 0.00 O ATOM 696 CB PHE A 50 -7.338 -7.229 4.919 1.00 0.00 C ATOM 697 CG PHE A 50 -8.505 -7.962 4.304 1.00 0.00 C ATOM 698 CD1 PHE A 50 -8.552 -9.361 4.345 1.00 0.00 C ATOM 699 CD2 PHE A 50 -9.540 -7.245 3.694 1.00 0.00 C ATOM 700 CE1 PHE A 50 -9.634 -10.042 3.775 1.00 0.00 C ATOM 701 CE2 PHE A 50 -10.623 -7.926 3.124 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.670 -9.325 3.165 1.00 0.00 C ATOM 0 H PHE A 50 -7.805 -6.051 7.092 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.450 -8.847 6.328 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -7.581 -6.173 5.041 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.472 -7.282 4.259 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -7.753 -9.915 4.816 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.504 -6.166 3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -9.670 -11.121 3.806 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -11.422 -7.372 2.653 1.00 0.00 H new ATOM 0 HZ PHE A 50 -11.505 -9.851 2.726 1.00 0.00 H new ATOM 712 N LEU A 51 -4.875 -6.909 6.916 1.00 0.00 N ATOM 713 CA LEU A 51 -3.407 -6.920 7.100 1.00 0.00 C ATOM 714 C LEU A 51 -3.025 -7.950 8.162 1.00 0.00 C ATOM 715 O LEU A 51 -2.518 -9.012 7.862 1.00 0.00 O ATOM 716 CB LEU A 51 -2.950 -5.533 7.552 1.00 0.00 C ATOM 717 CG LEU A 51 -2.145 -4.859 6.443 1.00 0.00 C ATOM 718 CD1 LEU A 51 -3.055 -4.537 5.259 1.00 0.00 C ATOM 719 CD2 LEU A 51 -1.537 -3.558 6.974 1.00 0.00 C ATOM 0 H LEU A 51 -5.336 -6.041 7.188 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.925 -7.182 6.158 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.816 -4.921 7.807 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.343 -5.617 8.453 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.353 -5.534 6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.473 -4.057 4.473 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.492 -5.459 4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.850 -3.866 5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.962 -3.076 6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.334 -2.891 7.301 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.881 -3.780 7.816 1.00 0.00 H new ATOM 731 N GLY A 52 -3.264 -7.640 9.405 1.00 0.00 N ATOM 732 CA GLY A 52 -2.915 -8.594 10.493 1.00 0.00 C ATOM 733 C GLY A 52 -3.917 -9.747 10.497 1.00 0.00 C ATOM 734 O GLY A 52 -3.551 -10.899 10.381 1.00 0.00 O ATOM 0 H GLY A 52 -3.687 -6.765 9.715 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.905 -8.976 10.347 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.926 -8.084 11.456 1.00 0.00 H new TER 738 GLY A 52