USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 482 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 8 ASN : amide:sc= -2.78 K(o=-2.8,f=-6.5!) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -166:sc= -0.0651 (180deg=-0.259) USER MOD Single : A 1 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.349) USER MOD Single : A 2 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.0041) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0736 USER MOD Single : A 17 ASN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot -8:sc= -1.91 USER MOD Single : A 26 ASN : amide:sc= -0.093 K(o=-0.093,f=-14!) USER MOD Single : A 28 HIS : no HD1:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -2.31 K(o=-2.3,f=-15!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -6.88! C(o=-6.9!,f=-12!) USER MOD Single : A 46 ASN : amide:sc= -2.74 K(o=-2.7,f=-2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -1.4 K(o=-1.4,f=-2.2) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 31:sc= 0.125 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.287 -19.129 -8.758 1.00 0.00 N ATOM 2 CA LYS A 1 5.374 -19.630 -9.647 1.00 0.00 C ATOM 3 C LYS A 1 5.844 -18.498 -10.562 1.00 0.00 C ATOM 4 O LYS A 1 7.007 -18.434 -10.928 1.00 0.00 O ATOM 5 CB LYS A 1 4.849 -20.789 -10.499 1.00 0.00 C ATOM 6 CG LYS A 1 6.002 -21.736 -10.841 1.00 0.00 C ATOM 7 CD LYS A 1 6.307 -22.634 -9.637 1.00 0.00 C ATOM 8 CE LYS A 1 7.819 -22.854 -9.529 1.00 0.00 C ATOM 9 NZ LYS A 1 8.340 -23.374 -10.825 1.00 0.00 N ATOM 0 H1 LYS A 1 4.130 -19.808 -7.986 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.561 -18.208 -8.359 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.411 -19.021 -9.308 1.00 0.00 H new ATOM 0 HA LYS A 1 6.208 -19.978 -9.038 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.070 -21.328 -9.959 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.396 -20.406 -11.413 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.740 -22.346 -11.705 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.888 -21.162 -11.113 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.930 -22.174 -8.723 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.797 -23.591 -9.746 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.316 -21.918 -9.274 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.038 -23.559 -8.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.251 -23.851 -10.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.660 -24.051 -11.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.473 -22.584 -11.488 1.00 0.00 H new ATOM 25 N ASN A 2 4.944 -17.610 -10.928 1.00 0.00 N ATOM 26 CA ASN A 2 5.309 -16.465 -11.820 1.00 0.00 C ATOM 27 C ASN A 2 4.552 -15.208 -11.376 1.00 0.00 C ATOM 28 O ASN A 2 3.412 -14.987 -11.758 1.00 0.00 O ATOM 29 CB ASN A 2 4.950 -16.813 -13.269 1.00 0.00 C ATOM 30 CG ASN A 2 6.201 -17.310 -14.000 1.00 0.00 C ATOM 31 OD1 ASN A 2 6.222 -18.412 -14.513 1.00 0.00 O ATOM 32 ND2 ASN A 2 7.253 -16.539 -14.068 1.00 0.00 N ATOM 0 H ASN A 2 3.965 -17.633 -10.643 1.00 0.00 H new ATOM 0 HA ASN A 2 6.380 -16.275 -11.754 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.176 -17.580 -13.289 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.544 -15.937 -13.775 1.00 0.00 H new ATOM 0 HD21 ASN A 2 8.091 -16.862 -14.551 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.236 -15.614 -13.638 1.00 0.00 H new ATOM 39 N ARG A 3 5.192 -14.388 -10.569 1.00 0.00 N ATOM 40 CA ARG A 3 4.554 -13.128 -10.073 1.00 0.00 C ATOM 41 C ARG A 3 5.624 -12.021 -9.998 1.00 0.00 C ATOM 42 O ARG A 3 6.778 -12.320 -9.751 1.00 0.00 O ATOM 43 CB ARG A 3 3.962 -13.368 -8.681 1.00 0.00 C ATOM 44 CG ARG A 3 2.784 -14.345 -8.786 1.00 0.00 C ATOM 45 CD ARG A 3 3.251 -15.761 -8.438 1.00 0.00 C ATOM 46 NE ARG A 3 2.724 -16.138 -7.096 1.00 0.00 N ATOM 47 CZ ARG A 3 2.434 -17.384 -6.834 1.00 0.00 C ATOM 48 NH1 ARG A 3 1.588 -18.030 -7.590 1.00 0.00 N ATOM 49 NH2 ARG A 3 2.987 -17.981 -5.814 1.00 0.00 N ATOM 0 H ARG A 3 6.142 -14.544 -10.231 1.00 0.00 H new ATOM 0 HA ARG A 3 3.758 -12.824 -10.752 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.724 -13.772 -8.015 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.628 -12.425 -8.249 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.985 -14.039 -8.110 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.373 -14.326 -9.795 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.900 -16.467 -9.191 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.340 -15.808 -8.440 1.00 0.00 H new ATOM 0 HE ARG A 3 2.590 -15.422 -6.382 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.154 -17.561 -8.385 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.361 -19.003 -7.386 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.645 -17.474 -5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.761 -18.954 -5.609 1.00 0.00 H new ATOM 63 N PRO A 4 5.224 -10.772 -10.224 1.00 0.00 N ATOM 64 CA PRO A 4 6.157 -9.624 -10.195 1.00 0.00 C ATOM 65 C PRO A 4 6.413 -9.170 -8.758 1.00 0.00 C ATOM 66 O PRO A 4 5.846 -9.705 -7.819 1.00 0.00 O ATOM 67 CB PRO A 4 5.403 -8.524 -10.945 1.00 0.00 C ATOM 68 CG PRO A 4 3.903 -8.874 -10.832 1.00 0.00 C ATOM 69 CD PRO A 4 3.822 -10.383 -10.531 1.00 0.00 C ATOM 0 HA PRO A 4 7.126 -9.867 -10.631 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.608 -7.546 -10.510 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.715 -8.481 -11.989 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.429 -8.295 -10.039 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.379 -8.635 -11.758 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.160 -10.586 -9.689 1.00 0.00 H new ATOM 0 HD3 PRO A 4 3.433 -10.939 -11.384 1.00 0.00 H new ATOM 77 N THR A 5 7.238 -8.159 -8.600 1.00 0.00 N ATOM 78 CA THR A 5 7.532 -7.600 -7.244 1.00 0.00 C ATOM 79 C THR A 5 7.391 -6.070 -7.287 1.00 0.00 C ATOM 80 O THR A 5 7.916 -5.370 -6.441 1.00 0.00 O ATOM 81 CB THR A 5 8.957 -7.981 -6.821 1.00 0.00 C ATOM 82 OG1 THR A 5 9.882 -7.504 -7.788 1.00 0.00 O ATOM 83 CG2 THR A 5 9.072 -9.502 -6.711 1.00 0.00 C ATOM 0 H THR A 5 7.725 -7.693 -9.365 1.00 0.00 H new ATOM 0 HA THR A 5 6.828 -8.010 -6.520 1.00 0.00 H new ATOM 0 HB THR A 5 9.178 -7.532 -5.853 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.792 -7.746 -7.517 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.085 -9.770 -6.410 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.364 -9.868 -5.967 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.849 -9.955 -7.677 1.00 0.00 H new ATOM 91 N PHE A 6 6.674 -5.561 -8.278 1.00 0.00 N ATOM 92 CA PHE A 6 6.449 -4.088 -8.436 1.00 0.00 C ATOM 93 C PHE A 6 6.120 -3.426 -7.082 1.00 0.00 C ATOM 94 O PHE A 6 6.427 -2.266 -6.869 1.00 0.00 O ATOM 95 CB PHE A 6 5.302 -3.869 -9.447 1.00 0.00 C ATOM 96 CG PHE A 6 3.953 -4.248 -8.853 1.00 0.00 C ATOM 97 CD1 PHE A 6 3.743 -5.515 -8.284 1.00 0.00 C ATOM 98 CD2 PHE A 6 2.913 -3.316 -8.873 1.00 0.00 C ATOM 99 CE1 PHE A 6 2.504 -5.842 -7.738 1.00 0.00 C ATOM 100 CE2 PHE A 6 1.666 -3.643 -8.328 1.00 0.00 C ATOM 101 CZ PHE A 6 1.461 -4.907 -7.758 1.00 0.00 C ATOM 0 H PHE A 6 6.227 -6.128 -8.998 1.00 0.00 H new ATOM 0 HA PHE A 6 7.361 -3.621 -8.808 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.283 -2.824 -9.757 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.486 -4.463 -10.342 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.545 -6.238 -8.270 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.071 -2.341 -9.310 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.347 -6.816 -7.299 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.862 -2.922 -8.347 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.500 -5.160 -7.335 1.00 0.00 H new ATOM 111 N CYS A 7 5.515 -4.166 -6.167 1.00 0.00 N ATOM 112 CA CYS A 7 5.177 -3.604 -4.806 1.00 0.00 C ATOM 113 C CYS A 7 6.427 -2.942 -4.199 1.00 0.00 C ATOM 114 O CYS A 7 6.325 -2.003 -3.428 1.00 0.00 O ATOM 115 CB CYS A 7 4.702 -4.739 -3.892 1.00 0.00 C ATOM 116 SG CYS A 7 3.288 -5.588 -4.650 1.00 0.00 S ATOM 0 H CYS A 7 5.240 -5.138 -6.306 1.00 0.00 H new ATOM 0 HA CYS A 7 4.386 -2.860 -4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.514 -5.446 -3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.419 -4.340 -2.918 1.00 0.00 H new ATOM 121 N ASN A 8 7.597 -3.422 -4.571 1.00 0.00 N ATOM 122 CA ASN A 8 8.881 -2.838 -4.062 1.00 0.00 C ATOM 123 C ASN A 8 9.498 -1.976 -5.181 1.00 0.00 C ATOM 124 O ASN A 8 10.710 -1.888 -5.325 1.00 0.00 O ATOM 125 CB ASN A 8 9.842 -3.976 -3.691 1.00 0.00 C ATOM 126 CG ASN A 8 9.426 -4.595 -2.356 1.00 0.00 C ATOM 127 OD1 ASN A 8 10.101 -4.424 -1.360 1.00 0.00 O ATOM 128 ND2 ASN A 8 8.338 -5.314 -2.293 1.00 0.00 N ATOM 0 H ASN A 8 7.714 -4.204 -5.215 1.00 0.00 H new ATOM 0 HA ASN A 8 8.699 -2.225 -3.179 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.837 -4.737 -4.472 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.861 -3.595 -3.623 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.054 -5.733 -1.407 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.772 -5.457 -3.129 1.00 0.00 H new ATOM 135 N LEU A 9 8.655 -1.359 -5.982 1.00 0.00 N ATOM 136 CA LEU A 9 9.132 -0.513 -7.123 1.00 0.00 C ATOM 137 C LEU A 9 9.062 0.972 -6.759 1.00 0.00 C ATOM 138 O LEU A 9 9.790 1.781 -7.313 1.00 0.00 O ATOM 139 CB LEU A 9 8.231 -0.777 -8.331 1.00 0.00 C ATOM 140 CG LEU A 9 8.913 -0.285 -9.606 1.00 0.00 C ATOM 141 CD1 LEU A 9 9.885 -1.354 -10.110 1.00 0.00 C ATOM 142 CD2 LEU A 9 7.847 -0.021 -10.673 1.00 0.00 C ATOM 0 H LEU A 9 7.640 -1.409 -5.889 1.00 0.00 H new ATOM 0 HA LEU A 9 10.167 -0.766 -7.351 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.018 -1.843 -8.410 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.275 -0.270 -8.200 1.00 0.00 H new ATOM 0 HG LEU A 9 9.462 0.633 -9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.372 -1.003 -11.020 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.639 -1.549 -9.347 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.338 -2.272 -10.322 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.326 0.331 -11.587 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.303 -0.943 -10.880 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.152 0.737 -10.313 1.00 0.00 H new ATOM 154 N LEU A 10 8.181 1.335 -5.846 1.00 0.00 N ATOM 155 CA LEU A 10 8.032 2.771 -5.443 1.00 0.00 C ATOM 156 C LEU A 10 7.532 3.581 -6.663 1.00 0.00 C ATOM 157 O LEU A 10 8.334 3.968 -7.498 1.00 0.00 O ATOM 158 CB LEU A 10 9.386 3.323 -4.969 1.00 0.00 C ATOM 159 CG LEU A 10 9.166 4.299 -3.813 1.00 0.00 C ATOM 160 CD1 LEU A 10 10.356 4.237 -2.853 1.00 0.00 C ATOM 161 CD2 LEU A 10 9.032 5.720 -4.365 1.00 0.00 C ATOM 0 H LEU A 10 7.557 0.690 -5.362 1.00 0.00 H new ATOM 0 HA LEU A 10 7.315 2.853 -4.626 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.032 2.505 -4.650 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.893 3.827 -5.792 1.00 0.00 H new ATOM 0 HG LEU A 10 8.256 4.027 -3.279 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.196 4.934 -2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.453 3.226 -2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.268 4.508 -3.386 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.875 6.417 -3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.942 5.990 -4.900 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.183 5.767 -5.047 1.00 0.00 H new ATOM 173 N PRO A 11 6.221 3.808 -6.751 1.00 0.00 N ATOM 174 CA PRO A 11 5.625 4.558 -7.881 1.00 0.00 C ATOM 175 C PRO A 11 5.885 6.060 -7.735 1.00 0.00 C ATOM 176 O PRO A 11 6.635 6.485 -6.872 1.00 0.00 O ATOM 177 CB PRO A 11 4.130 4.249 -7.782 1.00 0.00 C ATOM 178 CG PRO A 11 3.867 3.825 -6.320 1.00 0.00 C ATOM 179 CD PRO A 11 5.218 3.352 -5.752 1.00 0.00 C ATOM 0 HA PRO A 11 6.048 4.273 -8.844 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.535 5.123 -8.046 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.851 3.453 -8.473 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.473 4.659 -5.739 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.126 3.027 -6.275 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.410 3.786 -4.770 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.241 2.269 -5.632 1.00 0.00 H new ATOM 187 N GLU A 12 5.269 6.854 -8.587 1.00 0.00 N ATOM 188 CA GLU A 12 5.455 8.339 -8.541 1.00 0.00 C ATOM 189 C GLU A 12 4.152 9.026 -8.955 1.00 0.00 C ATOM 190 O GLU A 12 3.289 8.413 -9.562 1.00 0.00 O ATOM 191 CB GLU A 12 6.571 8.744 -9.510 1.00 0.00 C ATOM 192 CG GLU A 12 7.909 8.175 -9.028 1.00 0.00 C ATOM 193 CD GLU A 12 8.292 8.826 -7.698 1.00 0.00 C ATOM 194 OE1 GLU A 12 8.319 10.045 -7.644 1.00 0.00 O ATOM 195 OE2 GLU A 12 8.547 8.096 -6.755 1.00 0.00 O ATOM 0 H GLU A 12 4.639 6.528 -9.320 1.00 0.00 H new ATOM 0 HA GLU A 12 5.723 8.641 -7.529 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.348 8.375 -10.511 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.630 9.830 -9.577 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.834 7.094 -8.908 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.684 8.360 -9.772 1.00 0.00 H new ATOM 202 N THR A 13 4.015 10.294 -8.631 1.00 0.00 N ATOM 203 CA THR A 13 2.779 11.057 -8.995 1.00 0.00 C ATOM 204 C THR A 13 2.809 11.383 -10.489 1.00 0.00 C ATOM 205 O THR A 13 1.785 11.379 -11.152 1.00 0.00 O ATOM 206 CB THR A 13 2.719 12.363 -8.192 1.00 0.00 C ATOM 207 OG1 THR A 13 4.031 12.883 -8.012 1.00 0.00 O ATOM 208 CG2 THR A 13 2.084 12.094 -6.827 1.00 0.00 C ATOM 0 H THR A 13 4.716 10.836 -8.125 1.00 0.00 H new ATOM 0 HA THR A 13 1.901 10.453 -8.766 1.00 0.00 H new ATOM 0 HB THR A 13 2.118 13.091 -8.737 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.985 13.717 -7.500 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.041 13.022 -6.256 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.075 11.706 -6.965 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.683 11.362 -6.285 1.00 0.00 H new ATOM 216 N GLY A 14 3.983 11.666 -11.010 1.00 0.00 N ATOM 217 CA GLY A 14 4.128 12.003 -12.461 1.00 0.00 C ATOM 218 C GLY A 14 4.409 13.497 -12.600 1.00 0.00 C ATOM 219 O GLY A 14 5.509 13.900 -12.936 1.00 0.00 O ATOM 0 H GLY A 14 4.856 11.677 -10.482 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.940 11.425 -12.902 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.219 11.739 -13.001 1.00 0.00 H new ATOM 223 N ARG A 15 3.411 14.311 -12.337 1.00 0.00 N ATOM 224 CA ARG A 15 3.572 15.798 -12.435 1.00 0.00 C ATOM 225 C ARG A 15 2.259 16.486 -12.018 1.00 0.00 C ATOM 226 O ARG A 15 1.914 17.545 -12.524 1.00 0.00 O ATOM 227 CB ARG A 15 3.934 16.170 -13.883 1.00 0.00 C ATOM 228 CG ARG A 15 5.396 16.623 -13.957 1.00 0.00 C ATOM 229 CD ARG A 15 5.936 16.378 -15.366 1.00 0.00 C ATOM 230 NE ARG A 15 5.759 17.609 -16.185 1.00 0.00 N ATOM 231 CZ ARG A 15 6.322 17.698 -17.358 1.00 0.00 C ATOM 232 NH1 ARG A 15 5.867 16.988 -18.353 1.00 0.00 N ATOM 233 NH2 ARG A 15 7.336 18.500 -17.535 1.00 0.00 N ATOM 0 H ARG A 15 2.480 14.003 -12.055 1.00 0.00 H new ATOM 0 HA ARG A 15 4.369 16.131 -11.770 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.777 15.313 -14.538 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.279 16.966 -14.237 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.473 17.681 -13.706 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.994 16.077 -13.227 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.991 16.107 -15.321 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.411 15.542 -15.828 1.00 0.00 H new ATOM 0 HE ARG A 15 5.198 18.382 -15.829 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.072 16.364 -18.213 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.306 17.056 -19.271 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.688 19.057 -16.756 1.00 0.00 H new ATOM 0 HH22 ARG A 15 7.777 18.570 -18.452 1.00 0.00 H new ATOM 247 N CYS A 16 1.540 15.890 -11.085 1.00 0.00 N ATOM 248 CA CYS A 16 0.252 16.470 -10.599 1.00 0.00 C ATOM 249 C CYS A 16 0.011 15.982 -9.169 1.00 0.00 C ATOM 250 O CYS A 16 0.135 14.802 -8.885 1.00 0.00 O ATOM 251 CB CYS A 16 -0.902 16.000 -11.489 1.00 0.00 C ATOM 252 SG CYS A 16 -0.855 16.878 -13.071 1.00 0.00 S ATOM 0 H CYS A 16 1.803 15.012 -10.637 1.00 0.00 H new ATOM 0 HA CYS A 16 0.305 17.558 -10.629 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.829 14.925 -11.657 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.854 16.181 -10.991 1.00 0.00 H new ATOM 257 N ASN A 17 -0.322 16.886 -8.276 1.00 0.00 N ATOM 258 CA ASN A 17 -0.569 16.505 -6.846 1.00 0.00 C ATOM 259 C ASN A 17 -2.027 16.784 -6.472 1.00 0.00 C ATOM 260 O ASN A 17 -2.529 17.877 -6.676 1.00 0.00 O ATOM 261 CB ASN A 17 0.352 17.320 -5.936 1.00 0.00 C ATOM 262 CG ASN A 17 1.778 16.777 -6.037 1.00 0.00 C ATOM 263 OD1 ASN A 17 2.668 17.462 -6.500 1.00 0.00 O ATOM 264 ND2 ASN A 17 2.034 15.568 -5.621 1.00 0.00 N ATOM 0 H ASN A 17 -0.434 17.879 -8.478 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.365 15.442 -6.721 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.330 18.371 -6.225 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.003 17.266 -4.905 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.982 15.197 -5.684 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.286 14.993 -5.232 1.00 0.00 H new ATOM 271 N ALA A 18 -2.698 15.792 -5.924 1.00 0.00 N ATOM 272 CA ALA A 18 -4.130 15.953 -5.515 1.00 0.00 C ATOM 273 C ALA A 18 -4.532 14.778 -4.621 1.00 0.00 C ATOM 274 O ALA A 18 -4.077 13.663 -4.820 1.00 0.00 O ATOM 275 CB ALA A 18 -5.011 15.966 -6.765 1.00 0.00 C ATOM 0 H ALA A 18 -2.306 14.868 -5.742 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.256 16.888 -4.969 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.055 16.083 -6.473 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.719 16.796 -7.408 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.888 15.028 -7.306 1.00 0.00 H new ATOM 281 N LEU A 19 -5.379 15.022 -3.641 1.00 0.00 N ATOM 282 CA LEU A 19 -5.823 13.926 -2.721 1.00 0.00 C ATOM 283 C LEU A 19 -6.647 12.909 -3.510 1.00 0.00 C ATOM 284 O LEU A 19 -7.673 13.242 -4.076 1.00 0.00 O ATOM 285 CB LEU A 19 -6.676 14.507 -1.591 1.00 0.00 C ATOM 286 CG LEU A 19 -6.465 13.682 -0.318 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.381 14.335 0.544 1.00 0.00 C ATOM 288 CD2 LEU A 19 -7.774 13.619 0.474 1.00 0.00 C ATOM 0 H LEU A 19 -5.781 15.938 -3.441 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.948 13.438 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.403 15.547 -1.413 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.729 14.497 -1.873 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.154 12.673 -0.590 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.232 13.746 1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.448 14.379 -0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.690 15.345 0.814 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.623 13.032 1.380 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.085 14.628 0.743 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.547 13.152 -0.137 1.00 0.00 H new ATOM 300 N ILE A 20 -6.199 11.672 -3.536 1.00 0.00 N ATOM 301 CA ILE A 20 -6.923 10.595 -4.264 1.00 0.00 C ATOM 302 C ILE A 20 -6.510 9.280 -3.593 1.00 0.00 C ATOM 303 O ILE A 20 -5.349 9.135 -3.247 1.00 0.00 O ATOM 304 CB ILE A 20 -6.517 10.594 -5.753 1.00 0.00 C ATOM 305 CG1 ILE A 20 -6.956 11.918 -6.411 1.00 0.00 C ATOM 306 CG2 ILE A 20 -7.194 9.416 -6.469 1.00 0.00 C ATOM 307 CD1 ILE A 20 -6.639 11.904 -7.915 1.00 0.00 C ATOM 0 H ILE A 20 -5.344 11.366 -3.071 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.003 10.738 -4.224 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.435 10.493 -5.832 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.025 12.069 -6.260 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.446 12.755 -5.934 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.907 9.416 -7.521 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.880 8.480 -6.007 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.277 9.515 -6.388 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.956 12.846 -8.362 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.566 11.776 -8.060 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.170 11.080 -8.391 1.00 0.00 H new ATOM 319 N PRO A 21 -7.446 8.363 -3.400 1.00 0.00 N ATOM 320 CA PRO A 21 -7.139 7.086 -2.739 1.00 0.00 C ATOM 321 C PRO A 21 -6.282 6.203 -3.650 1.00 0.00 C ATOM 322 O PRO A 21 -6.739 5.199 -4.179 1.00 0.00 O ATOM 323 CB PRO A 21 -8.518 6.482 -2.439 1.00 0.00 C ATOM 324 CG PRO A 21 -9.509 7.156 -3.409 1.00 0.00 C ATOM 325 CD PRO A 21 -8.866 8.492 -3.825 1.00 0.00 C ATOM 0 HA PRO A 21 -6.551 7.195 -1.827 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.508 5.402 -2.582 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -8.804 6.663 -1.403 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.692 6.525 -4.279 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.473 7.322 -2.927 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.947 8.655 -4.900 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.352 9.337 -3.337 1.00 0.00 H new ATOM 333 N ALA A 22 -5.018 6.568 -3.806 1.00 0.00 N ATOM 334 CA ALA A 22 -4.088 5.754 -4.645 1.00 0.00 C ATOM 335 C ALA A 22 -3.318 4.849 -3.702 1.00 0.00 C ATOM 336 O ALA A 22 -2.440 5.286 -2.988 1.00 0.00 O ATOM 337 CB ALA A 22 -3.125 6.655 -5.410 1.00 0.00 C ATOM 0 H ALA A 22 -4.600 7.397 -3.384 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.645 5.173 -5.380 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.456 6.042 -6.015 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.690 7.324 -6.059 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.539 7.243 -4.704 1.00 0.00 H new ATOM 343 N PHE A 23 -3.707 3.604 -3.651 1.00 0.00 N ATOM 344 CA PHE A 23 -3.088 2.638 -2.699 1.00 0.00 C ATOM 345 C PHE A 23 -2.192 1.632 -3.413 1.00 0.00 C ATOM 346 O PHE A 23 -2.464 1.231 -4.524 1.00 0.00 O ATOM 347 CB PHE A 23 -4.209 1.838 -2.035 1.00 0.00 C ATOM 348 CG PHE A 23 -4.991 2.656 -1.023 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.483 3.941 -1.336 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.266 2.093 0.231 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.240 4.648 -0.402 1.00 0.00 C ATOM 352 CE2 PHE A 23 -6.022 2.810 1.170 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.513 4.086 0.853 1.00 0.00 C ATOM 0 H PHE A 23 -4.441 3.209 -4.239 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.492 3.206 -1.985 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.890 1.469 -2.802 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.783 0.965 -1.540 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.273 4.378 -2.301 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.896 1.108 0.474 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.617 5.630 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.227 2.379 2.139 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.100 4.634 1.575 1.00 0.00 H new ATOM 363 N TYR A 24 -1.167 1.175 -2.731 1.00 0.00 N ATOM 364 CA TYR A 24 -0.272 0.115 -3.296 1.00 0.00 C ATOM 365 C TYR A 24 0.379 -0.652 -2.140 1.00 0.00 C ATOM 366 O TYR A 24 0.244 -0.272 -0.987 1.00 0.00 O ATOM 367 CB TYR A 24 0.765 0.690 -4.265 1.00 0.00 C ATOM 368 CG TYR A 24 1.709 1.620 -3.566 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.695 1.114 -2.713 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.608 2.988 -3.799 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.585 1.983 -2.084 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.502 3.868 -3.171 1.00 0.00 C ATOM 373 CZ TYR A 24 3.493 3.364 -2.313 1.00 0.00 C ATOM 374 OH TYR A 24 4.377 4.227 -1.694 1.00 0.00 O ATOM 0 H TYR A 24 -0.911 1.495 -1.797 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.871 -0.577 -3.888 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.327 -0.124 -4.724 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.258 1.221 -5.070 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.767 0.050 -2.542 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.845 3.371 -4.460 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.344 1.594 -1.422 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.428 4.931 -3.347 1.00 0.00 H new ATOM 0 HH TYR A 24 4.176 5.148 -1.961 1.00 0.00 H new ATOM 384 N TYR A 25 1.043 -1.750 -2.434 1.00 0.00 N ATOM 385 CA TYR A 25 1.645 -2.589 -1.347 1.00 0.00 C ATOM 386 C TYR A 25 3.063 -2.143 -1.013 1.00 0.00 C ATOM 387 O TYR A 25 3.905 -1.968 -1.876 1.00 0.00 O ATOM 388 CB TYR A 25 1.668 -4.044 -1.801 1.00 0.00 C ATOM 389 CG TYR A 25 2.018 -4.949 -0.643 1.00 0.00 C ATOM 390 CD1 TYR A 25 1.015 -5.392 0.226 1.00 0.00 C ATOM 391 CD2 TYR A 25 3.342 -5.361 -0.450 1.00 0.00 C ATOM 392 CE1 TYR A 25 1.335 -6.246 1.288 1.00 0.00 C ATOM 393 CE2 TYR A 25 3.663 -6.213 0.613 1.00 0.00 C ATOM 394 CZ TYR A 25 2.660 -6.656 1.481 1.00 0.00 C ATOM 395 OH TYR A 25 2.978 -7.503 2.523 1.00 0.00 O ATOM 0 H TYR A 25 1.193 -2.099 -3.380 1.00 0.00 H new ATOM 0 HA TYR A 25 1.037 -2.475 -0.449 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.695 -4.321 -2.207 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.395 -4.170 -2.603 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.007 -5.075 0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.116 -5.021 -1.122 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.560 -6.588 1.958 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.685 -6.528 0.763 1.00 0.00 H new ATOM 0 HH TYR A 25 2.194 -7.622 3.099 1.00 0.00 H new ATOM 405 N ASN A 26 3.301 -1.979 0.266 1.00 0.00 N ATOM 406 CA ASN A 26 4.639 -1.557 0.775 1.00 0.00 C ATOM 407 C ASN A 26 5.276 -2.739 1.508 1.00 0.00 C ATOM 408 O ASN A 26 4.687 -3.305 2.419 1.00 0.00 O ATOM 409 CB ASN A 26 4.465 -0.386 1.748 1.00 0.00 C ATOM 410 CG ASN A 26 5.831 0.207 2.112 1.00 0.00 C ATOM 411 OD1 ASN A 26 6.804 -0.508 2.255 1.00 0.00 O ATOM 412 ND2 ASN A 26 5.943 1.498 2.275 1.00 0.00 N ATOM 0 H ASN A 26 2.603 -2.125 0.995 1.00 0.00 H new ATOM 0 HA ASN A 26 5.275 -1.245 -0.053 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.836 0.381 1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.956 -0.726 2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.845 1.905 2.522 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.128 2.100 2.156 1.00 0.00 H new ATOM 419 N SER A 27 6.468 -3.114 1.103 1.00 0.00 N ATOM 420 CA SER A 27 7.184 -4.264 1.740 1.00 0.00 C ATOM 421 C SER A 27 7.607 -3.913 3.174 1.00 0.00 C ATOM 422 O SER A 27 7.919 -4.796 3.958 1.00 0.00 O ATOM 423 CB SER A 27 8.426 -4.590 0.913 1.00 0.00 C ATOM 424 OG SER A 27 8.645 -5.994 0.927 1.00 0.00 O ATOM 0 H SER A 27 6.982 -2.663 0.346 1.00 0.00 H new ATOM 0 HA SER A 27 6.514 -5.123 1.776 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.297 -4.241 -0.111 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.294 -4.071 1.319 1.00 0.00 H new ATOM 0 HG SER A 27 9.441 -6.206 0.396 1.00 0.00 H new ATOM 430 N HIS A 28 7.632 -2.637 3.513 1.00 0.00 N ATOM 431 CA HIS A 28 8.046 -2.212 4.889 1.00 0.00 C ATOM 432 C HIS A 28 7.073 -2.776 5.928 1.00 0.00 C ATOM 433 O HIS A 28 7.452 -3.589 6.755 1.00 0.00 O ATOM 434 CB HIS A 28 8.047 -0.686 4.967 1.00 0.00 C ATOM 435 CG HIS A 28 8.966 -0.232 6.069 1.00 0.00 C ATOM 436 ND1 HIS A 28 9.542 1.029 6.073 1.00 0.00 N ATOM 437 CD2 HIS A 28 9.413 -0.851 7.212 1.00 0.00 C ATOM 438 CE1 HIS A 28 10.294 1.129 7.185 1.00 0.00 C ATOM 439 NE2 HIS A 28 10.250 0.011 7.915 1.00 0.00 N ATOM 0 H HIS A 28 7.381 -1.871 2.888 1.00 0.00 H new ATOM 0 HA HIS A 28 9.046 -2.593 5.096 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.370 -0.264 4.015 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.036 -0.322 5.151 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.154 -1.854 7.518 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.864 2.006 7.454 1.00 0.00 H new ATOM 0 HE2 HIS A 28 10.727 -0.172 8.798 1.00 0.00 H new ATOM 447 N LEU A 29 5.830 -2.340 5.891 1.00 0.00 N ATOM 448 CA LEU A 29 4.813 -2.831 6.881 1.00 0.00 C ATOM 449 C LEU A 29 4.188 -4.154 6.421 1.00 0.00 C ATOM 450 O LEU A 29 3.349 -4.708 7.114 1.00 0.00 O ATOM 451 CB LEU A 29 3.702 -1.786 7.054 1.00 0.00 C ATOM 452 CG LEU A 29 3.165 -1.356 5.678 1.00 0.00 C ATOM 453 CD1 LEU A 29 1.632 -1.367 5.686 1.00 0.00 C ATOM 454 CD2 LEU A 29 3.661 0.058 5.354 1.00 0.00 C ATOM 0 H LEU A 29 5.477 -1.663 5.215 1.00 0.00 H new ATOM 0 HA LEU A 29 5.323 -2.994 7.831 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.893 -2.200 7.656 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.087 -0.919 7.590 1.00 0.00 H new ATOM 0 HG LEU A 29 3.525 -2.054 4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.261 -1.061 4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.277 -2.373 5.911 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.267 -0.675 6.445 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.280 0.363 4.379 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.305 0.752 6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.751 0.066 5.337 1.00 0.00 H new ATOM 466 N HIS A 30 4.590 -4.669 5.273 1.00 0.00 N ATOM 467 CA HIS A 30 4.026 -5.963 4.772 1.00 0.00 C ATOM 468 C HIS A 30 2.508 -5.799 4.586 1.00 0.00 C ATOM 469 O HIS A 30 1.731 -6.706 4.850 1.00 0.00 O ATOM 470 CB HIS A 30 4.321 -7.064 5.806 1.00 0.00 C ATOM 471 CG HIS A 30 5.292 -8.050 5.230 1.00 0.00 C ATOM 472 ND1 HIS A 30 4.901 -9.275 4.716 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.651 -7.994 5.084 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.012 -9.904 4.287 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.108 -9.165 4.486 1.00 0.00 N ATOM 0 H HIS A 30 5.288 -4.242 4.664 1.00 0.00 H new ATOM 0 HA HIS A 30 4.477 -6.238 3.818 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.731 -6.623 6.714 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.397 -7.570 6.087 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.275 -7.166 5.387 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.017 -10.886 3.837 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.071 -9.407 4.251 1.00 0.00 H new ATOM 483 N LYS A 31 2.095 -4.635 4.132 1.00 0.00 N ATOM 484 CA LYS A 31 0.638 -4.365 3.919 1.00 0.00 C ATOM 485 C LYS A 31 0.472 -3.298 2.840 1.00 0.00 C ATOM 486 O LYS A 31 1.420 -2.946 2.155 1.00 0.00 O ATOM 487 CB LYS A 31 0.013 -3.883 5.240 1.00 0.00 C ATOM 488 CG LYS A 31 -1.144 -4.808 5.635 1.00 0.00 C ATOM 489 CD LYS A 31 -1.476 -4.617 7.116 1.00 0.00 C ATOM 490 CE LYS A 31 -2.017 -3.203 7.343 1.00 0.00 C ATOM 491 NZ LYS A 31 -3.027 -3.225 8.438 1.00 0.00 N ATOM 0 H LYS A 31 2.712 -3.857 3.899 1.00 0.00 H new ATOM 0 HA LYS A 31 0.135 -5.277 3.597 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.767 -3.872 6.027 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.348 -2.860 5.130 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.021 -4.590 5.025 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.873 -5.846 5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.214 -5.355 7.432 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.585 -4.778 7.723 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.201 -2.527 7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.468 -2.824 6.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.394 -2.264 8.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.810 -3.857 8.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.583 -3.570 9.313 1.00 0.00 H new ATOM 505 N CYS A 32 -0.730 -2.794 2.691 1.00 0.00 N ATOM 506 CA CYS A 32 -0.998 -1.747 1.658 1.00 0.00 C ATOM 507 C CYS A 32 -0.898 -0.369 2.292 1.00 0.00 C ATOM 508 O CYS A 32 -1.072 -0.209 3.489 1.00 0.00 O ATOM 509 CB CYS A 32 -2.403 -1.913 1.082 1.00 0.00 C ATOM 510 SG CYS A 32 -2.483 -1.085 -0.521 1.00 0.00 S ATOM 0 H CYS A 32 -1.542 -3.066 3.246 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.262 -1.853 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.642 -2.971 0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.141 -1.489 1.762 1.00 0.00 H new ATOM 515 N GLN A 33 -0.633 0.622 1.478 1.00 0.00 N ATOM 516 CA GLN A 33 -0.530 2.022 1.970 1.00 0.00 C ATOM 517 C GLN A 33 -1.156 2.933 0.927 1.00 0.00 C ATOM 518 O GLN A 33 -1.155 2.620 -0.254 1.00 0.00 O ATOM 519 CB GLN A 33 0.938 2.404 2.173 1.00 0.00 C ATOM 520 CG GLN A 33 1.012 3.807 2.777 1.00 0.00 C ATOM 521 CD GLN A 33 2.464 4.146 3.121 1.00 0.00 C ATOM 522 OE1 GLN A 33 3.267 4.390 2.241 1.00 0.00 O ATOM 523 NE2 GLN A 33 2.838 4.173 4.371 1.00 0.00 N ATOM 0 H GLN A 33 -0.482 0.513 0.475 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.046 2.121 2.925 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.426 1.685 2.831 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.469 2.376 1.221 1.00 0.00 H new ATOM 0 HG2 GLN A 33 0.615 4.538 2.072 1.00 0.00 H new ATOM 0 HG3 GLN A 33 0.394 3.860 3.673 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.165 3.968 5.109 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.804 4.399 4.610 1.00 0.00 H new ATOM 532 N LYS A 34 -1.696 4.047 1.356 1.00 0.00 N ATOM 533 CA LYS A 34 -2.340 4.991 0.403 1.00 0.00 C ATOM 534 C LYS A 34 -1.373 6.130 0.087 1.00 0.00 C ATOM 535 O LYS A 34 -0.540 6.486 0.907 1.00 0.00 O ATOM 536 CB LYS A 34 -3.625 5.539 1.034 1.00 0.00 C ATOM 537 CG LYS A 34 -3.302 6.364 2.285 1.00 0.00 C ATOM 538 CD LYS A 34 -4.599 6.916 2.881 1.00 0.00 C ATOM 539 CE LYS A 34 -5.357 5.789 3.584 1.00 0.00 C ATOM 540 NZ LYS A 34 -6.755 6.225 3.859 1.00 0.00 N ATOM 0 H LYS A 34 -1.716 4.341 2.332 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.590 4.476 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.157 6.158 0.311 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.288 4.715 1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.787 5.745 3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.629 7.183 2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.376 7.715 3.588 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.217 7.350 2.095 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.360 4.895 2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.857 5.526 4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.270 5.458 4.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.742 7.067 4.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.230 6.455 2.963 1.00 0.00 H new ATOM 554 N PHE A 35 -1.483 6.693 -1.093 1.00 0.00 N ATOM 555 CA PHE A 35 -0.582 7.807 -1.492 1.00 0.00 C ATOM 556 C PHE A 35 -1.379 8.864 -2.277 1.00 0.00 C ATOM 557 O PHE A 35 -2.546 8.666 -2.598 1.00 0.00 O ATOM 558 CB PHE A 35 0.607 7.230 -2.293 1.00 0.00 C ATOM 559 CG PHE A 35 0.261 6.963 -3.744 1.00 0.00 C ATOM 560 CD1 PHE A 35 0.250 8.017 -4.662 1.00 0.00 C ATOM 561 CD2 PHE A 35 -0.014 5.659 -4.171 1.00 0.00 C ATOM 562 CE1 PHE A 35 -0.040 7.769 -6.010 1.00 0.00 C ATOM 563 CE2 PHE A 35 -0.300 5.409 -5.518 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.313 6.465 -6.438 1.00 0.00 C ATOM 0 H PHE A 35 -2.167 6.422 -1.799 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.173 8.309 -0.615 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.444 7.927 -2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 35 0.938 6.302 -1.826 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.465 9.023 -4.332 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.006 4.845 -3.461 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.053 8.584 -6.719 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.511 4.402 -5.848 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.534 6.273 -7.478 1.00 0.00 H new ATOM 574 N ASN A 36 -0.752 9.991 -2.549 1.00 0.00 N ATOM 575 CA ASN A 36 -1.433 11.113 -3.268 1.00 0.00 C ATOM 576 C ASN A 36 -1.152 11.042 -4.772 1.00 0.00 C ATOM 577 O ASN A 36 -0.010 11.019 -5.198 1.00 0.00 O ATOM 578 CB ASN A 36 -0.898 12.437 -2.714 1.00 0.00 C ATOM 579 CG ASN A 36 -1.616 13.618 -3.371 1.00 0.00 C ATOM 580 OD1 ASN A 36 -1.617 13.747 -4.579 1.00 0.00 O ATOM 581 ND2 ASN A 36 -2.225 14.494 -2.620 1.00 0.00 N ATOM 0 H ASN A 36 0.218 10.179 -2.297 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.510 11.039 -3.116 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.041 12.471 -1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 36 0.174 12.508 -2.896 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.702 15.288 -3.047 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.224 14.385 -1.606 1.00 0.00 H new ATOM 588 N TYR A 37 -2.204 11.025 -5.565 1.00 0.00 N ATOM 589 CA TYR A 37 -2.057 10.974 -7.054 1.00 0.00 C ATOM 590 C TYR A 37 -2.894 12.095 -7.675 1.00 0.00 C ATOM 591 O TYR A 37 -3.797 12.619 -7.045 1.00 0.00 O ATOM 592 CB TYR A 37 -2.552 9.621 -7.573 1.00 0.00 C ATOM 593 CG TYR A 37 -2.268 9.517 -9.053 1.00 0.00 C ATOM 594 CD1 TYR A 37 -0.959 9.669 -9.527 1.00 0.00 C ATOM 595 CD2 TYR A 37 -3.315 9.274 -9.951 1.00 0.00 C ATOM 596 CE1 TYR A 37 -0.697 9.576 -10.899 1.00 0.00 C ATOM 597 CE2 TYR A 37 -3.052 9.182 -11.324 1.00 0.00 C ATOM 598 CZ TYR A 37 -1.743 9.334 -11.797 1.00 0.00 C ATOM 599 OH TYR A 37 -1.483 9.244 -13.150 1.00 0.00 O ATOM 0 H TYR A 37 -3.169 11.045 -5.235 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.009 11.101 -7.325 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.056 8.811 -7.039 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.621 9.517 -7.388 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.152 9.858 -8.834 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.324 9.158 -9.585 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.313 9.691 -11.265 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.859 8.994 -12.017 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.318 9.072 -13.633 1.00 0.00 H new ATOM 609 N GLY A 38 -2.595 12.462 -8.904 1.00 0.00 N ATOM 610 CA GLY A 38 -3.362 13.551 -9.589 1.00 0.00 C ATOM 611 C GLY A 38 -3.987 13.008 -10.875 1.00 0.00 C ATOM 612 O GLY A 38 -5.199 12.996 -11.021 1.00 0.00 O ATOM 0 H GLY A 38 -1.848 12.049 -9.462 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.140 13.933 -8.928 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.701 14.386 -9.819 1.00 0.00 H new ATOM 616 N GLY A 39 -3.164 12.564 -11.801 1.00 0.00 N ATOM 617 CA GLY A 39 -3.679 12.014 -13.095 1.00 0.00 C ATOM 618 C GLY A 39 -2.907 12.643 -14.254 1.00 0.00 C ATOM 619 O GLY A 39 -3.494 13.203 -15.166 1.00 0.00 O ATOM 0 H GLY A 39 -2.148 12.561 -11.711 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.566 10.930 -13.113 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.744 12.225 -13.195 1.00 0.00 H new ATOM 623 N CYS A 40 -1.595 12.551 -14.214 1.00 0.00 N ATOM 624 CA CYS A 40 -0.745 13.134 -15.297 1.00 0.00 C ATOM 625 C CYS A 40 0.429 12.188 -15.589 1.00 0.00 C ATOM 626 O CYS A 40 1.495 12.616 -16.008 1.00 0.00 O ATOM 627 CB CYS A 40 -0.224 14.500 -14.838 1.00 0.00 C ATOM 628 SG CYS A 40 -1.624 15.560 -14.395 1.00 0.00 S ATOM 0 H CYS A 40 -1.075 12.091 -13.467 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.330 13.259 -16.208 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.440 14.379 -13.982 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.361 14.964 -15.632 1.00 0.00 H new ATOM 633 N GLY A 41 0.230 10.903 -15.371 1.00 0.00 N ATOM 634 CA GLY A 41 1.310 9.899 -15.626 1.00 0.00 C ATOM 635 C GLY A 41 1.849 9.377 -14.294 1.00 0.00 C ATOM 636 O GLY A 41 1.773 10.054 -13.282 1.00 0.00 O ATOM 0 H GLY A 41 -0.644 10.509 -15.024 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.920 9.073 -16.221 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.115 10.354 -16.202 1.00 0.00 H new ATOM 640 N GLY A 42 2.389 8.176 -14.297 1.00 0.00 N ATOM 641 CA GLY A 42 2.945 7.578 -13.042 1.00 0.00 C ATOM 642 C GLY A 42 3.429 6.153 -13.325 1.00 0.00 C ATOM 643 O GLY A 42 3.547 5.750 -14.471 1.00 0.00 O ATOM 0 H GLY A 42 2.467 7.583 -15.123 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.770 8.186 -12.671 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.182 7.566 -12.263 1.00 0.00 H new ATOM 647 N ASN A 43 3.707 5.396 -12.284 1.00 0.00 N ATOM 648 CA ASN A 43 4.186 3.987 -12.463 1.00 0.00 C ATOM 649 C ASN A 43 2.987 3.036 -12.471 1.00 0.00 C ATOM 650 O ASN A 43 1.845 3.467 -12.455 1.00 0.00 O ATOM 651 CB ASN A 43 5.126 3.619 -11.313 1.00 0.00 C ATOM 652 CG ASN A 43 6.562 3.980 -11.695 1.00 0.00 C ATOM 653 OD1 ASN A 43 6.969 5.117 -11.567 1.00 0.00 O ATOM 654 ND2 ASN A 43 7.353 3.054 -12.166 1.00 0.00 N ATOM 0 H ASN A 43 3.621 5.698 -11.314 1.00 0.00 H new ATOM 0 HA ASN A 43 4.720 3.902 -13.409 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.835 4.150 -10.407 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.053 2.553 -11.096 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.312 3.286 -12.426 1.00 0.00 H new ATOM 0 HD22 ASN A 43 7.012 2.099 -12.274 1.00 0.00 H new ATOM 661 N ALA A 44 3.247 1.745 -12.497 1.00 0.00 N ATOM 662 CA ALA A 44 2.141 0.734 -12.507 1.00 0.00 C ATOM 663 C ALA A 44 1.626 0.502 -11.081 1.00 0.00 C ATOM 664 O ALA A 44 0.532 -0.009 -10.897 1.00 0.00 O ATOM 665 CB ALA A 44 2.664 -0.585 -13.077 1.00 0.00 C ATOM 0 H ALA A 44 4.187 1.349 -12.512 1.00 0.00 H new ATOM 0 HA ALA A 44 1.324 1.106 -13.125 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.861 -1.322 -13.085 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.021 -0.426 -14.095 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.484 -0.949 -12.458 1.00 0.00 H new ATOM 671 N ASN A 45 2.405 0.866 -10.078 1.00 0.00 N ATOM 672 CA ASN A 45 1.977 0.663 -8.658 1.00 0.00 C ATOM 673 C ASN A 45 1.010 1.774 -8.241 1.00 0.00 C ATOM 674 O ASN A 45 1.421 2.877 -7.914 1.00 0.00 O ATOM 675 CB ASN A 45 3.205 0.687 -7.747 1.00 0.00 C ATOM 676 CG ASN A 45 3.703 -0.740 -7.544 1.00 0.00 C ATOM 677 OD1 ASN A 45 4.643 -1.165 -8.183 1.00 0.00 O ATOM 678 ND2 ASN A 45 3.100 -1.507 -6.678 1.00 0.00 N ATOM 0 H ASN A 45 3.323 1.297 -10.190 1.00 0.00 H new ATOM 0 HA ASN A 45 1.475 -0.300 -8.570 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.990 1.300 -8.190 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.952 1.137 -6.787 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.418 -2.466 -6.537 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.310 -1.148 -6.142 1.00 0.00 H new ATOM 685 N ASN A 46 -0.273 1.478 -8.247 1.00 0.00 N ATOM 686 CA ASN A 46 -1.303 2.489 -7.849 1.00 0.00 C ATOM 687 C ASN A 46 -2.693 1.872 -7.969 1.00 0.00 C ATOM 688 O ASN A 46 -3.137 1.534 -9.054 1.00 0.00 O ATOM 689 CB ASN A 46 -1.203 3.711 -8.762 1.00 0.00 C ATOM 690 CG ASN A 46 -1.300 3.267 -10.226 1.00 0.00 C ATOM 691 OD1 ASN A 46 -2.380 3.195 -10.781 1.00 0.00 O ATOM 692 ND2 ASN A 46 -0.212 2.960 -10.877 1.00 0.00 N ATOM 0 H ASN A 46 -0.650 0.569 -8.514 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.130 2.796 -6.818 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.001 4.416 -8.531 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.260 4.230 -8.590 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -0.268 2.660 -11.850 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.694 3.020 -10.413 1.00 0.00 H new ATOM 699 N PHE A 47 -3.370 1.722 -6.853 1.00 0.00 N ATOM 700 CA PHE A 47 -4.744 1.116 -6.859 1.00 0.00 C ATOM 701 C PHE A 47 -5.755 2.138 -6.324 1.00 0.00 C ATOM 702 O PHE A 47 -5.473 3.324 -6.282 1.00 0.00 O ATOM 703 CB PHE A 47 -4.767 -0.135 -5.970 1.00 0.00 C ATOM 704 CG PHE A 47 -3.600 -1.032 -6.305 1.00 0.00 C ATOM 705 CD1 PHE A 47 -3.445 -1.540 -7.602 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.673 -1.357 -5.311 1.00 0.00 C ATOM 707 CE1 PHE A 47 -2.360 -2.373 -7.900 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.588 -2.189 -5.610 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.432 -2.696 -6.904 1.00 0.00 C ATOM 0 H PHE A 47 -3.028 1.995 -5.932 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.008 0.837 -7.879 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.723 0.155 -4.920 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.703 -0.675 -6.113 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.161 -1.289 -8.370 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.794 -0.966 -4.312 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -2.239 -2.766 -8.899 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.871 -2.439 -4.842 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.594 -3.338 -7.135 1.00 0.00 H new ATOM 719 N LYS A 48 -6.924 1.680 -5.921 1.00 0.00 N ATOM 720 CA LYS A 48 -7.971 2.602 -5.381 1.00 0.00 C ATOM 721 C LYS A 48 -8.155 2.354 -3.882 1.00 0.00 C ATOM 722 O LYS A 48 -8.443 3.271 -3.136 1.00 0.00 O ATOM 723 CB LYS A 48 -9.294 2.359 -6.109 1.00 0.00 C ATOM 724 CG LYS A 48 -9.329 3.196 -7.390 1.00 0.00 C ATOM 725 CD LYS A 48 -10.690 3.036 -8.072 1.00 0.00 C ATOM 726 CE LYS A 48 -11.738 3.877 -7.338 1.00 0.00 C ATOM 727 NZ LYS A 48 -11.969 5.148 -8.084 1.00 0.00 N ATOM 0 H LYS A 48 -7.194 0.697 -5.946 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.657 3.634 -5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.401 1.301 -6.349 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.131 2.626 -5.464 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.150 4.245 -7.156 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.534 2.880 -8.065 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.624 3.348 -9.114 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -10.986 1.987 -8.072 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.671 3.320 -7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.400 4.094 -6.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -12.681 5.719 -7.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -11.078 5.681 -8.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.309 4.931 -9.043 1.00 0.00 H new ATOM 741 N THR A 49 -7.983 1.123 -3.444 1.00 0.00 N ATOM 742 CA THR A 49 -8.135 0.782 -1.997 1.00 0.00 C ATOM 743 C THR A 49 -7.340 -0.493 -1.703 1.00 0.00 C ATOM 744 O THR A 49 -6.612 -0.995 -2.548 1.00 0.00 O ATOM 745 CB THR A 49 -9.617 0.545 -1.649 1.00 0.00 C ATOM 746 OG1 THR A 49 -10.341 0.148 -2.809 1.00 0.00 O ATOM 747 CG2 THR A 49 -10.230 1.826 -1.079 1.00 0.00 C ATOM 0 H THR A 49 -7.740 0.333 -4.042 1.00 0.00 H new ATOM 0 HA THR A 49 -7.762 1.611 -1.395 1.00 0.00 H new ATOM 0 HB THR A 49 -9.676 -0.249 -0.904 1.00 0.00 H new ATOM 0 HG1 THR A 49 -11.280 -0.001 -2.573 1.00 0.00 H new ATOM 0 HG21 THR A 49 -11.278 1.651 -0.835 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.691 2.117 -0.177 1.00 0.00 H new ATOM 0 HG23 THR A 49 -10.158 2.624 -1.818 1.00 0.00 H new ATOM 755 N ILE A 50 -7.483 -1.007 -0.507 1.00 0.00 N ATOM 756 CA ILE A 50 -6.759 -2.251 -0.104 1.00 0.00 C ATOM 757 C ILE A 50 -7.377 -3.479 -0.794 1.00 0.00 C ATOM 758 O ILE A 50 -6.781 -4.541 -0.792 1.00 0.00 O ATOM 759 CB ILE A 50 -6.828 -2.413 1.420 1.00 0.00 C ATOM 760 CG1 ILE A 50 -6.087 -3.688 1.848 1.00 0.00 C ATOM 761 CG2 ILE A 50 -8.289 -2.493 1.875 1.00 0.00 C ATOM 762 CD1 ILE A 50 -5.695 -3.586 3.323 1.00 0.00 C ATOM 0 H ILE A 50 -8.081 -0.610 0.218 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.717 -2.171 -0.412 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.354 -1.548 1.885 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -6.722 -4.560 1.690 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -5.197 -3.826 1.234 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -8.327 -2.608 2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.810 -1.579 1.589 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -8.771 -3.349 1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.169 -4.492 3.623 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.044 -2.724 3.468 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.592 -3.469 3.931 1.00 0.00 H new ATOM 774 N ASP A 51 -8.556 -3.345 -1.375 1.00 0.00 N ATOM 775 CA ASP A 51 -9.196 -4.511 -2.061 1.00 0.00 C ATOM 776 C ASP A 51 -8.331 -4.909 -3.255 1.00 0.00 C ATOM 777 O ASP A 51 -7.728 -5.969 -3.261 1.00 0.00 O ATOM 778 CB ASP A 51 -10.599 -4.128 -2.538 1.00 0.00 C ATOM 779 CG ASP A 51 -11.597 -4.316 -1.394 1.00 0.00 C ATOM 780 OD1 ASP A 51 -11.697 -5.427 -0.898 1.00 0.00 O ATOM 781 OD2 ASP A 51 -12.243 -3.346 -1.033 1.00 0.00 O ATOM 0 H ASP A 51 -9.095 -2.480 -1.400 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.280 -5.349 -1.369 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.609 -3.092 -2.877 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.886 -4.745 -3.390 1.00 0.00 H new ATOM 786 N GLU A 52 -8.252 -4.048 -4.249 1.00 0.00 N ATOM 787 CA GLU A 52 -7.405 -4.333 -5.451 1.00 0.00 C ATOM 788 C GLU A 52 -5.952 -4.522 -4.999 1.00 0.00 C ATOM 789 O GLU A 52 -5.191 -5.255 -5.606 1.00 0.00 O ATOM 790 CB GLU A 52 -7.490 -3.150 -6.416 1.00 0.00 C ATOM 791 CG GLU A 52 -7.360 -3.650 -7.855 1.00 0.00 C ATOM 792 CD GLU A 52 -8.753 -3.902 -8.433 1.00 0.00 C ATOM 793 OE1 GLU A 52 -9.417 -4.807 -7.956 1.00 0.00 O ATOM 794 OE2 GLU A 52 -9.135 -3.181 -9.341 1.00 0.00 O ATOM 0 H GLU A 52 -8.743 -3.154 -4.276 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.756 -5.236 -5.951 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.439 -2.629 -6.286 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -6.700 -2.432 -6.197 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -6.831 -2.915 -8.461 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -6.772 -4.567 -7.881 1.00 0.00 H new ATOM 801 N CYS A 53 -5.583 -3.857 -3.925 1.00 0.00 N ATOM 802 CA CYS A 53 -4.199 -3.951 -3.371 1.00 0.00 C ATOM 803 C CYS A 53 -3.953 -5.356 -2.818 1.00 0.00 C ATOM 804 O CYS A 53 -2.962 -5.994 -3.134 1.00 0.00 O ATOM 805 CB CYS A 53 -4.083 -2.950 -2.227 1.00 0.00 C ATOM 806 SG CYS A 53 -2.352 -2.578 -1.875 1.00 0.00 S ATOM 0 H CYS A 53 -6.203 -3.239 -3.400 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.470 -3.741 -4.154 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.612 -2.032 -2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.562 -3.353 -1.335 1.00 0.00 H new ATOM 811 N GLN A 54 -4.844 -5.818 -1.971 1.00 0.00 N ATOM 812 CA GLN A 54 -4.693 -7.169 -1.345 1.00 0.00 C ATOM 813 C GLN A 54 -4.675 -8.268 -2.419 1.00 0.00 C ATOM 814 O GLN A 54 -3.919 -9.220 -2.318 1.00 0.00 O ATOM 815 CB GLN A 54 -5.869 -7.404 -0.389 1.00 0.00 C ATOM 816 CG GLN A 54 -5.710 -8.755 0.318 1.00 0.00 C ATOM 817 CD GLN A 54 -6.397 -9.847 -0.505 1.00 0.00 C ATOM 818 OE1 GLN A 54 -7.484 -9.651 -1.013 1.00 0.00 O ATOM 819 NE2 GLN A 54 -5.808 -11.002 -0.657 1.00 0.00 N ATOM 0 H GLN A 54 -5.680 -5.308 -1.684 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.749 -7.207 -0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -5.915 -6.602 0.348 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.808 -7.382 -0.942 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.653 -8.990 0.443 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -6.146 -8.709 1.316 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -4.896 -11.169 -0.232 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -6.260 -11.737 -1.201 1.00 0.00 H new ATOM 828 N ARG A 55 -5.525 -8.157 -3.414 1.00 0.00 N ATOM 829 CA ARG A 55 -5.611 -9.207 -4.484 1.00 0.00 C ATOM 830 C ARG A 55 -4.344 -9.256 -5.353 1.00 0.00 C ATOM 831 O ARG A 55 -3.898 -10.330 -5.725 1.00 0.00 O ATOM 832 CB ARG A 55 -6.813 -8.905 -5.382 1.00 0.00 C ATOM 833 CG ARG A 55 -7.275 -10.192 -6.069 1.00 0.00 C ATOM 834 CD ARG A 55 -8.508 -9.901 -6.926 1.00 0.00 C ATOM 835 NE ARG A 55 -8.100 -9.141 -8.141 1.00 0.00 N ATOM 836 CZ ARG A 55 -8.983 -8.857 -9.062 1.00 0.00 C ATOM 837 NH1 ARG A 55 -9.313 -9.755 -9.949 1.00 0.00 N ATOM 838 NH2 ARG A 55 -9.529 -7.674 -9.100 1.00 0.00 N ATOM 0 H ARG A 55 -6.170 -7.376 -3.532 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.719 -10.174 -3.993 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.626 -8.485 -4.790 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.544 -8.158 -6.129 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.474 -10.592 -6.690 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.509 -10.951 -5.323 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.993 -10.834 -7.213 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.236 -9.327 -6.352 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.131 -8.842 -8.254 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.882 -10.679 -9.924 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.002 -9.533 -10.668 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.267 -6.969 -8.411 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.218 -7.453 -9.819 1.00 0.00 H new ATOM 852 N THR A 56 -3.802 -8.115 -5.719 1.00 0.00 N ATOM 853 CA THR A 56 -2.598 -8.088 -6.622 1.00 0.00 C ATOM 854 C THR A 56 -1.282 -8.410 -5.888 1.00 0.00 C ATOM 855 O THR A 56 -0.514 -9.232 -6.361 1.00 0.00 O ATOM 856 CB THR A 56 -2.493 -6.714 -7.297 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.362 -6.697 -8.158 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.351 -5.615 -6.245 1.00 0.00 C ATOM 0 H THR A 56 -4.142 -7.197 -5.431 1.00 0.00 H new ATOM 0 HA THR A 56 -2.742 -8.871 -7.367 1.00 0.00 H new ATOM 0 HB THR A 56 -3.399 -6.533 -7.875 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.294 -5.821 -8.591 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.278 -4.646 -6.739 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.222 -5.623 -5.590 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.452 -5.790 -5.655 1.00 0.00 H new ATOM 866 N CYS A 57 -0.996 -7.764 -4.770 1.00 0.00 N ATOM 867 CA CYS A 57 0.298 -8.027 -4.051 1.00 0.00 C ATOM 868 C CYS A 57 0.133 -9.138 -3.011 1.00 0.00 C ATOM 869 O CYS A 57 0.954 -10.036 -2.937 1.00 0.00 O ATOM 870 CB CYS A 57 0.777 -6.745 -3.362 1.00 0.00 C ATOM 871 SG CYS A 57 2.583 -6.796 -3.185 1.00 0.00 S ATOM 0 H CYS A 57 -1.601 -7.071 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 57 1.037 -8.349 -4.785 1.00 0.00 H new ATOM 0 HB2 CYS A 57 0.482 -5.873 -3.946 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.307 -6.647 -2.383 1.00 0.00 H new ATOM 876 N ALA A 58 -0.910 -9.081 -2.207 1.00 0.00 N ATOM 877 CA ALA A 58 -1.124 -10.136 -1.160 1.00 0.00 C ATOM 878 C ALA A 58 -1.478 -11.463 -1.835 1.00 0.00 C ATOM 879 O ALA A 58 -2.604 -11.668 -2.258 1.00 0.00 O ATOM 880 CB ALA A 58 -2.255 -9.711 -0.216 1.00 0.00 C ATOM 0 H ALA A 58 -1.620 -8.349 -2.232 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.209 -10.261 -0.581 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.405 -10.480 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -1.990 -8.771 0.269 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.174 -9.579 -0.786 1.00 0.00 H new ATOM 886 N ALA A 59 -0.513 -12.353 -1.942 1.00 0.00 N ATOM 887 CA ALA A 59 -0.755 -13.680 -2.595 1.00 0.00 C ATOM 888 C ALA A 59 -0.513 -14.820 -1.598 1.00 0.00 C ATOM 889 O ALA A 59 -1.065 -15.899 -1.747 1.00 0.00 O ATOM 890 CB ALA A 59 0.194 -13.837 -3.786 1.00 0.00 C ATOM 0 H ALA A 59 0.438 -12.213 -1.601 1.00 0.00 H new ATOM 0 HA ALA A 59 -1.790 -13.724 -2.934 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.021 -14.801 -4.264 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.012 -13.038 -4.504 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.226 -13.784 -3.439 1.00 0.00 H new ATOM 896 N LYS A 60 0.307 -14.591 -0.589 1.00 0.00 N ATOM 897 CA LYS A 60 0.600 -15.655 0.426 1.00 0.00 C ATOM 898 C LYS A 60 -0.710 -16.125 1.074 1.00 0.00 C ATOM 899 O LYS A 60 -1.197 -15.523 2.019 1.00 0.00 O ATOM 900 CB LYS A 60 1.547 -15.088 1.497 1.00 0.00 C ATOM 901 CG LYS A 60 2.939 -15.706 1.333 1.00 0.00 C ATOM 902 CD LYS A 60 3.788 -14.829 0.409 1.00 0.00 C ATOM 903 CE LYS A 60 5.240 -14.825 0.893 1.00 0.00 C ATOM 904 NZ LYS A 60 5.837 -13.477 0.677 1.00 0.00 N ATOM 0 H LYS A 60 0.787 -13.705 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 60 1.077 -16.506 -0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 60 1.607 -14.003 1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 60 1.157 -15.304 2.492 1.00 0.00 H new ATOM 0 HG2 LYS A 60 3.422 -15.801 2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 60 2.855 -16.711 0.920 1.00 0.00 H new ATOM 0 HD2 LYS A 60 3.736 -15.204 -0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.396 -13.812 0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.282 -15.087 1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 60 5.815 -15.579 0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.823 -13.477 1.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.811 -13.244 -0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.294 -12.768 1.210 1.00 0.00 H new ATOM 918 N TYR A 61 -1.274 -17.199 0.558 1.00 0.00 N ATOM 919 CA TYR A 61 -2.554 -17.743 1.114 1.00 0.00 C ATOM 920 C TYR A 61 -2.238 -18.836 2.138 1.00 0.00 C ATOM 921 O TYR A 61 -1.215 -19.497 2.049 1.00 0.00 O ATOM 922 CB TYR A 61 -3.395 -18.339 -0.020 1.00 0.00 C ATOM 923 CG TYR A 61 -3.587 -17.305 -1.103 1.00 0.00 C ATOM 924 CD1 TYR A 61 -4.207 -16.085 -0.805 1.00 0.00 C ATOM 925 CD2 TYR A 61 -3.143 -17.565 -2.405 1.00 0.00 C ATOM 926 CE1 TYR A 61 -4.384 -15.127 -1.810 1.00 0.00 C ATOM 927 CE2 TYR A 61 -3.319 -16.607 -3.409 1.00 0.00 C ATOM 928 CZ TYR A 61 -3.939 -15.388 -3.112 1.00 0.00 C ATOM 929 OH TYR A 61 -4.108 -14.442 -4.101 1.00 0.00 O ATOM 0 H TYR A 61 -0.896 -17.723 -0.231 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.111 -16.939 1.595 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -2.901 -19.221 -0.428 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.363 -18.664 0.363 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -4.548 -15.884 0.200 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -2.664 -18.506 -2.634 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -4.864 -14.187 -1.581 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -2.976 -16.808 -4.413 1.00 0.00 H new ATOM 0 HH TYR A 61 -3.743 -14.782 -4.945 1.00 0.00 H new ATOM 939 N GLY A 62 -3.112 -19.023 3.104 1.00 0.00 N ATOM 940 CA GLY A 62 -2.893 -20.068 4.155 1.00 0.00 C ATOM 941 C GLY A 62 -2.237 -19.428 5.379 1.00 0.00 C ATOM 942 O GLY A 62 -1.037 -19.534 5.572 1.00 0.00 O ATOM 0 H GLY A 62 -3.975 -18.490 3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.843 -20.523 4.434 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -2.260 -20.865 3.765 1.00 0.00 H new ATOM 946 N ARG A 63 -3.024 -18.762 6.200 1.00 0.00 N ATOM 947 CA ARG A 63 -2.479 -18.096 7.427 1.00 0.00 C ATOM 948 C ARG A 63 -1.809 -19.136 8.327 1.00 0.00 C ATOM 949 O ARG A 63 -2.210 -20.288 8.356 1.00 0.00 O ATOM 950 CB ARG A 63 -3.620 -17.423 8.193 1.00 0.00 C ATOM 951 CG ARG A 63 -3.042 -16.583 9.335 1.00 0.00 C ATOM 952 CD ARG A 63 -3.927 -15.358 9.568 1.00 0.00 C ATOM 953 NE ARG A 63 -3.791 -14.915 10.985 1.00 0.00 N ATOM 954 CZ ARG A 63 -4.149 -13.710 11.330 1.00 0.00 C ATOM 955 NH1 ARG A 63 -5.263 -13.205 10.874 1.00 0.00 N ATOM 956 NH2 ARG A 63 -3.399 -13.012 12.137 1.00 0.00 N ATOM 0 H ARG A 63 -4.029 -18.653 6.068 1.00 0.00 H new ATOM 0 HA ARG A 63 -1.744 -17.347 7.131 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -4.201 -16.792 7.521 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -4.300 -18.177 8.590 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -2.982 -17.180 10.245 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -2.027 -16.270 9.092 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -3.637 -14.552 8.894 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -4.967 -15.599 9.348 1.00 0.00 H new ATOM 0 HE ARG A 63 -3.417 -15.556 11.685 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -5.853 -13.753 10.248 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -5.544 -12.262 11.144 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -2.532 -13.409 12.499 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -3.680 -12.069 12.407 1.00 0.00 H new ATOM 970 N SER A 64 -0.792 -18.726 9.056 1.00 0.00 N ATOM 971 CA SER A 64 -0.068 -19.662 9.971 1.00 0.00 C ATOM 972 C SER A 64 -0.799 -19.733 11.313 1.00 0.00 C ATOM 973 O SER A 64 -0.849 -18.759 12.048 1.00 0.00 O ATOM 974 CB SER A 64 1.359 -19.158 10.191 1.00 0.00 C ATOM 975 OG SER A 64 1.997 -18.990 8.932 1.00 0.00 O ATOM 0 H SER A 64 -0.432 -17.772 9.053 1.00 0.00 H new ATOM 0 HA SER A 64 -0.037 -20.655 9.524 1.00 0.00 H new ATOM 0 HB2 SER A 64 1.343 -18.212 10.733 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.917 -19.867 10.803 1.00 0.00 H new ATOM 0 HG SER A 64 2.911 -18.665 9.069 1.00 0.00 H new ATOM 981 N SER A 65 -1.364 -20.881 11.627 1.00 0.00 N ATOM 982 CA SER A 65 -2.104 -21.054 12.918 1.00 0.00 C ATOM 983 C SER A 65 -1.356 -22.054 13.803 1.00 0.00 C ATOM 984 O SER A 65 -0.957 -23.086 13.290 1.00 0.00 O ATOM 985 CB SER A 65 -3.513 -21.578 12.636 1.00 0.00 C ATOM 986 OG SER A 65 -3.434 -22.690 11.753 1.00 0.00 O ATOM 987 OXT SER A 65 -1.198 -21.771 14.979 1.00 0.00 O ATOM 0 H SER A 65 -1.342 -21.712 11.035 1.00 0.00 H new ATOM 0 HA SER A 65 -2.171 -20.093 13.429 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.997 -21.872 13.567 1.00 0.00 H new ATOM 0 HB3 SER A 65 -4.124 -20.791 12.194 1.00 0.00 H new ATOM 0 HG SER A 65 -2.593 -23.170 11.906 1.00 0.00 H new TER 993 SER A 65