USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 274 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 ASN : amide:sc= -0.0127 X(o=-0.013,f=-0.013) USER MOD Single : A 9 ASN : amide:sc=-0.00333 X(o=-0.0033,f=-0.49) USER MOD Single : A 16 HIS : no HD1:sc= -0.85 K(o=-0.85,f=-2.7!) USER MOD Single : A 17 ASN : amide:sc= -2.35! K(o=-2.4!,f=-3.6) USER MOD Single : A 18 HIS : no HD1:sc= -0.42 K(o=-0.42,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0481) USER MOD Single : A 21 SER OG : rot 93:sc= 1.21 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.182 (180deg=-0.674) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.043 -1.675 4.712 1.00 0.87 N ATOM 11 CA PHE A 2 1.542 -3.027 4.933 1.00 0.62 C ATOM 12 C PHE A 2 2.168 -4.015 3.955 1.00 0.61 C ATOM 13 O PHE A 2 1.915 -5.217 4.016 1.00 1.03 O ATOM 14 CB PHE A 2 0.016 -3.060 4.800 1.00 0.60 C ATOM 15 CG PHE A 2 -0.693 -2.117 5.730 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.912 -2.463 7.054 1.00 0.81 C ATOM 17 CD2 PHE A 2 -1.140 -0.885 5.280 1.00 0.85 C ATOM 18 CE1 PHE A 2 -1.565 -1.599 7.912 1.00 0.98 C ATOM 19 CE2 PHE A 2 -1.793 -0.016 6.134 1.00 1.03 C ATOM 20 CZ PHE A 2 -2.007 -0.373 7.450 1.00 1.06 C ATOM 0 HA PHE A 2 1.820 -3.323 5.945 1.00 0.62 H new ATOM 0 HB2 PHE A 2 -0.255 -2.816 3.773 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.334 -4.075 4.989 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.568 -3.419 7.419 1.00 0.81 H new ATOM 0 HD2 PHE A 2 -0.976 -0.601 4.251 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -1.730 -1.881 8.941 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -2.136 0.942 5.772 1.00 1.03 H new ATOM 0 HZ PHE A 2 -2.519 0.304 8.118 1.00 1.06 H new ATOM 30 N GLY A 3 2.980 -3.491 3.060 1.00 0.70 N ATOM 31 CA GLY A 3 3.655 -4.312 2.079 1.00 0.68 C ATOM 32 C GLY A 3 4.817 -3.569 1.474 1.00 0.62 C ATOM 33 O GLY A 3 5.904 -4.119 1.301 1.00 0.93 O ATOM 0 H GLY A 3 3.189 -2.495 2.993 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.008 -5.231 2.547 1.00 0.68 H new ATOM 0 HA3 GLY A 3 2.955 -4.602 1.296 1.00 0.68 H new ATOM 37 N CYS A 4 4.587 -2.308 1.154 1.00 0.67 N ATOM 38 CA CYS A 4 5.646 -1.445 0.662 1.00 0.67 C ATOM 39 C CYS A 4 6.520 -0.978 1.814 1.00 0.63 C ATOM 40 O CYS A 4 6.015 -0.504 2.833 1.00 0.99 O ATOM 41 CB CYS A 4 5.054 -0.235 -0.044 1.00 0.92 C ATOM 42 SG CYS A 4 3.759 -0.647 -1.251 1.00 1.42 S ATOM 0 H CYS A 4 3.674 -1.858 1.226 1.00 0.67 H new ATOM 0 HA CYS A 4 6.252 -2.012 -0.044 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.639 0.442 0.703 1.00 0.92 H new ATOM 0 HB3 CYS A 4 5.853 0.303 -0.553 1.00 0.92 H new ATOM 47 N ASN A 5 7.824 -1.124 1.660 1.00 0.63 N ATOM 48 CA ASN A 5 8.766 -0.681 2.674 1.00 0.68 C ATOM 49 C ASN A 5 9.990 -0.069 2.012 1.00 0.67 C ATOM 50 O ASN A 5 11.123 -0.484 2.254 1.00 0.87 O ATOM 51 CB ASN A 5 9.179 -1.839 3.593 1.00 0.85 C ATOM 52 CG ASN A 5 8.052 -2.296 4.504 1.00 1.03 C ATOM 53 OD1 ASN A 5 7.834 -1.724 5.573 1.00 1.57 O ATOM 54 ND2 ASN A 5 7.336 -3.334 4.101 1.00 0.92 N ATOM 0 H ASN A 5 8.257 -1.548 0.839 1.00 0.63 H new ATOM 0 HA ASN A 5 8.276 0.074 3.289 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.512 -2.680 2.984 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.029 -1.529 4.201 1.00 0.85 H new ATOM 0 HD21 ASN A 5 6.575 -3.685 4.682 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.545 -3.783 3.209 1.00 0.92 H new ATOM 61 N GLY A 6 9.751 0.914 1.159 1.00 0.64 N ATOM 62 CA GLY A 6 10.835 1.588 0.482 1.00 0.77 C ATOM 63 C GLY A 6 10.870 1.256 -0.990 1.00 0.55 C ATOM 64 O GLY A 6 10.304 0.247 -1.399 1.00 0.55 O ATOM 0 H GLY A 6 8.820 1.258 0.923 1.00 0.64 H new ATOM 0 HA2 GLY A 6 10.729 2.665 0.609 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.782 1.305 0.941 1.00 0.77 H new ATOM 68 N PRO A 7 11.541 2.088 -1.804 1.00 0.72 N ATOM 69 CA PRO A 7 11.634 1.892 -3.257 1.00 0.81 C ATOM 70 C PRO A 7 12.084 0.481 -3.620 1.00 0.78 C ATOM 71 O PRO A 7 11.615 -0.117 -4.590 1.00 0.97 O ATOM 72 CB PRO A 7 12.707 2.884 -3.701 1.00 1.07 C ATOM 73 CG PRO A 7 12.854 3.879 -2.602 1.00 1.06 C ATOM 74 CD PRO A 7 12.261 3.288 -1.352 1.00 1.03 C ATOM 0 HA PRO A 7 10.665 2.040 -3.734 1.00 0.81 H new ATOM 0 HB2 PRO A 7 13.651 2.373 -3.889 1.00 1.07 H new ATOM 0 HB3 PRO A 7 12.419 3.375 -4.631 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.905 4.121 -2.446 1.00 1.06 H new ATOM 0 HG3 PRO A 7 12.347 4.809 -2.860 1.00 1.06 H new ATOM 0 HD2 PRO A 7 13.036 3.034 -0.629 1.00 1.03 H new ATOM 0 HD3 PRO A 7 11.587 3.992 -0.863 1.00 1.03 H new ATOM 82 N TRP A 8 13.004 -0.031 -2.818 1.00 0.77 N ATOM 83 CA TRP A 8 13.591 -1.350 -3.026 1.00 0.98 C ATOM 84 C TRP A 8 12.542 -2.451 -2.902 1.00 0.88 C ATOM 85 O TRP A 8 12.681 -3.524 -3.495 1.00 1.10 O ATOM 86 CB TRP A 8 14.694 -1.596 -1.995 1.00 1.25 C ATOM 87 CG TRP A 8 15.230 -0.336 -1.389 1.00 1.34 C ATOM 88 CD1 TRP A 8 14.815 0.247 -0.228 1.00 1.33 C ATOM 89 CD2 TRP A 8 16.261 0.504 -1.917 1.00 2.11 C ATOM 90 NE1 TRP A 8 15.529 1.396 0.002 1.00 1.96 N ATOM 91 CE2 TRP A 8 16.426 1.575 -1.019 1.00 2.56 C ATOM 92 CE3 TRP A 8 17.066 0.453 -3.059 1.00 2.70 C ATOM 93 CZ2 TRP A 8 17.360 2.585 -1.227 1.00 3.57 C ATOM 94 CZ3 TRP A 8 17.993 1.458 -3.265 1.00 3.69 C ATOM 95 CH2 TRP A 8 18.134 2.510 -2.352 1.00 4.12 C ATOM 0 H TRP A 8 13.368 0.457 -2.000 1.00 0.77 H new ATOM 0 HA TRP A 8 14.005 -1.375 -4.034 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.305 -2.235 -1.202 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.511 -2.139 -2.470 1.00 1.25 H new ATOM 0 HD1 TRP A 8 14.038 -0.139 0.416 1.00 1.33 H new ATOM 0 HE1 TRP A 8 15.411 2.016 0.803 1.00 1.96 H new ATOM 0 HE3 TRP A 8 16.966 -0.356 -3.767 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 17.470 3.399 -0.525 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 18.619 1.431 -4.145 1.00 3.69 H new ATOM 0 HH2 TRP A 8 18.869 3.278 -2.540 1.00 4.12 H new ATOM 106 N ASN A 9 11.497 -2.178 -2.139 1.00 0.66 N ATOM 107 CA ASN A 9 10.489 -3.179 -1.829 1.00 0.70 C ATOM 108 C ASN A 9 9.101 -2.542 -1.802 1.00 0.61 C ATOM 109 O ASN A 9 8.573 -2.206 -0.740 1.00 0.83 O ATOM 110 CB ASN A 9 10.816 -3.836 -0.481 1.00 0.88 C ATOM 111 CG ASN A 9 9.799 -4.885 -0.062 1.00 1.11 C ATOM 112 OD1 ASN A 9 9.163 -5.531 -0.897 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.652 -5.071 1.239 1.00 1.30 N ATOM 0 H ASN A 9 11.324 -1.264 -1.720 1.00 0.66 H new ATOM 0 HA ASN A 9 10.492 -3.947 -2.603 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.801 -4.298 -0.539 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.870 -3.065 0.288 1.00 0.88 H new ATOM 0 HD21 ASN A 9 8.993 -5.770 1.583 1.00 1.30 H new ATOM 0 HD22 ASN A 9 10.197 -4.516 1.898 1.00 1.30 H new ATOM 120 N GLU A 10 8.522 -2.355 -2.980 1.00 0.63 N ATOM 121 CA GLU A 10 7.215 -1.723 -3.095 1.00 0.64 C ATOM 122 C GLU A 10 6.181 -2.709 -3.625 1.00 0.55 C ATOM 123 O GLU A 10 6.053 -2.892 -4.837 1.00 1.21 O ATOM 124 CB GLU A 10 7.272 -0.508 -4.027 1.00 0.89 C ATOM 125 CG GLU A 10 8.208 0.595 -3.570 1.00 0.69 C ATOM 126 CD GLU A 10 8.172 1.798 -4.490 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.939 1.822 -5.472 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.385 2.735 -4.227 1.00 1.55 O ATOM 0 H GLU A 10 8.937 -2.632 -3.870 1.00 0.63 H new ATOM 0 HA GLU A 10 6.924 -1.395 -2.097 1.00 0.64 H new ATOM 0 HB2 GLU A 10 7.580 -0.841 -5.018 1.00 0.89 H new ATOM 0 HB3 GLU A 10 6.268 -0.096 -4.127 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.936 0.904 -2.561 1.00 0.69 H new ATOM 0 HG3 GLU A 10 9.226 0.208 -3.522 1.00 0.69 H new ATOM 135 N ASP A 11 5.458 -3.352 -2.722 1.00 0.55 N ATOM 136 CA ASP A 11 4.369 -4.233 -3.119 1.00 0.50 C ATOM 137 C ASP A 11 3.033 -3.556 -2.844 1.00 0.53 C ATOM 138 O ASP A 11 2.521 -3.596 -1.721 1.00 1.03 O ATOM 139 CB ASP A 11 4.442 -5.571 -2.382 1.00 0.65 C ATOM 140 CG ASP A 11 3.459 -6.585 -2.937 1.00 1.13 C ATOM 141 OD1 ASP A 11 3.892 -7.493 -3.680 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.254 -6.480 -2.646 1.00 1.49 O ATOM 0 H ASP A 11 5.603 -3.282 -1.715 1.00 0.55 H new ATOM 0 HA ASP A 11 4.462 -4.433 -4.187 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.454 -5.970 -2.456 1.00 0.65 H new ATOM 0 HB3 ASP A 11 4.239 -5.412 -1.323 1.00 0.65 H new ATOM 147 N ASP A 12 2.482 -2.921 -3.872 1.00 0.60 N ATOM 148 CA ASP A 12 1.223 -2.195 -3.743 1.00 0.64 C ATOM 149 C ASP A 12 0.070 -3.160 -3.517 1.00 0.51 C ATOM 150 O ASP A 12 -0.956 -2.787 -2.952 1.00 0.51 O ATOM 151 CB ASP A 12 0.930 -1.363 -5.000 1.00 0.85 C ATOM 152 CG ASP A 12 2.039 -0.397 -5.368 1.00 1.58 C ATOM 153 OD1 ASP A 12 2.938 -0.776 -6.152 1.00 2.40 O ATOM 154 OD2 ASP A 12 2.033 0.743 -4.850 1.00 1.76 O ATOM 0 H ASP A 12 2.888 -2.894 -4.807 1.00 0.60 H new ATOM 0 HA ASP A 12 1.320 -1.528 -2.886 1.00 0.64 H new ATOM 0 HB2 ASP A 12 0.756 -2.038 -5.838 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.008 -0.802 -4.846 1.00 0.85 H new ATOM 159 N LEU A 13 0.251 -4.405 -3.945 1.00 0.47 N ATOM 160 CA LEU A 13 -0.810 -5.390 -3.919 1.00 0.44 C ATOM 161 C LEU A 13 -1.245 -5.676 -2.482 1.00 0.34 C ATOM 162 O LEU A 13 -2.434 -5.633 -2.175 1.00 0.31 O ATOM 163 CB LEU A 13 -0.332 -6.673 -4.599 1.00 0.52 C ATOM 164 CG LEU A 13 -1.337 -7.356 -5.539 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.704 -7.479 -4.896 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.435 -6.601 -6.856 1.00 0.98 C ATOM 0 H LEU A 13 1.135 -4.753 -4.317 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.672 -4.998 -4.460 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.569 -6.444 -5.168 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.048 -7.386 -3.825 1.00 0.52 H new ATOM 0 HG LEU A 13 -0.971 -8.363 -5.739 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.390 -7.967 -5.589 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.626 -8.073 -3.985 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.081 -6.486 -4.651 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.151 -7.100 -7.509 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.766 -5.580 -6.666 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -0.458 -6.582 -7.338 1.00 0.98 H new ATOM 178 N ARG A 14 -0.280 -5.969 -1.613 1.00 0.35 N ATOM 179 CA ARG A 14 -0.551 -6.187 -0.193 1.00 0.36 C ATOM 180 C ARG A 14 -1.360 -5.040 0.406 1.00 0.33 C ATOM 181 O ARG A 14 -2.390 -5.262 1.040 1.00 0.37 O ATOM 182 CB ARG A 14 0.761 -6.329 0.582 1.00 0.46 C ATOM 183 CG ARG A 14 1.231 -7.757 0.788 1.00 0.77 C ATOM 184 CD ARG A 14 1.588 -8.449 -0.514 1.00 1.03 C ATOM 185 NE ARG A 14 0.440 -9.134 -1.102 1.00 1.93 N ATOM 186 CZ ARG A 14 0.424 -9.632 -2.336 1.00 2.94 C ATOM 187 NH1 ARG A 14 1.426 -9.376 -3.167 1.00 3.20 N ATOM 188 NH2 ARG A 14 -0.611 -10.357 -2.749 1.00 4.04 N ATOM 0 H ARG A 14 0.703 -6.061 -1.869 1.00 0.35 H new ATOM 0 HA ARG A 14 -1.133 -7.105 -0.111 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.539 -5.779 0.054 1.00 0.46 H new ATOM 0 HB3 ARG A 14 0.643 -5.857 1.557 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.100 -7.758 1.445 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.449 -8.323 1.293 1.00 0.77 H new ATOM 0 HD2 ARG A 14 1.973 -7.714 -1.221 1.00 1.03 H new ATOM 0 HD3 ARG A 14 2.387 -9.169 -0.335 1.00 1.03 H new ATOM 0 HE ARG A 14 -0.400 -9.237 -0.533 1.00 1.93 H new ATOM 0 HH11 ARG A 14 2.208 -8.798 -2.860 1.00 3.20 H new ATOM 0 HH12 ARG A 14 1.414 -9.757 -4.113 1.00 3.20 H new ATOM 0 HH21 ARG A 14 -1.394 -10.532 -2.120 1.00 4.04 H new ATOM 0 HH22 ARG A 14 -0.622 -10.738 -3.695 1.00 4.04 H new ATOM 202 N CYS A 15 -0.897 -3.816 0.194 1.00 0.34 N ATOM 203 CA CYS A 15 -1.550 -2.650 0.743 1.00 0.37 C ATOM 204 C CYS A 15 -2.913 -2.421 0.089 1.00 0.27 C ATOM 205 O CYS A 15 -3.863 -1.987 0.746 1.00 0.28 O ATOM 206 CB CYS A 15 -0.632 -1.448 0.574 1.00 0.50 C ATOM 207 SG CYS A 15 0.930 -1.609 1.510 1.00 1.47 S ATOM 0 H CYS A 15 -0.065 -3.611 -0.359 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.739 -2.803 1.805 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.404 -1.317 -0.484 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -1.155 -0.549 0.901 1.00 0.50 H new ATOM 212 N HIS A 16 -3.006 -2.733 -1.199 1.00 0.26 N ATOM 213 CA HIS A 16 -4.282 -2.728 -1.904 1.00 0.25 C ATOM 214 C HIS A 16 -5.242 -3.713 -1.248 1.00 0.23 C ATOM 215 O HIS A 16 -6.373 -3.364 -0.916 1.00 0.26 O ATOM 216 CB HIS A 16 -4.075 -3.091 -3.385 1.00 0.33 C ATOM 217 CG HIS A 16 -5.334 -3.484 -4.103 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.347 -2.597 -4.398 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.754 -4.689 -4.556 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.333 -3.240 -4.991 1.00 0.83 C ATOM 221 NE2 HIS A 16 -6.998 -4.508 -5.102 1.00 0.75 N ATOM 0 H HIS A 16 -2.208 -2.994 -1.778 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.711 -1.727 -1.849 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.628 -2.239 -3.898 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.361 -3.912 -3.450 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.210 -5.620 -4.498 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.260 -2.800 -5.329 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.571 -5.238 -5.526 1.00 0.75 H new ATOM 230 N ASN A 17 -4.770 -4.938 -1.067 1.00 0.26 N ATOM 231 CA ASN A 17 -5.562 -6.002 -0.471 1.00 0.34 C ATOM 232 C ASN A 17 -5.995 -5.635 0.935 1.00 0.34 C ATOM 233 O ASN A 17 -7.159 -5.794 1.299 1.00 0.42 O ATOM 234 CB ASN A 17 -4.759 -7.300 -0.442 1.00 0.43 C ATOM 235 CG ASN A 17 -4.612 -7.930 -1.810 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.458 -7.750 -2.689 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.539 -8.677 -2.000 1.00 0.58 N ATOM 0 H ASN A 17 -3.826 -5.222 -1.330 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.454 -6.142 -1.081 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.769 -7.100 -0.031 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -5.246 -8.008 0.229 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.386 -9.131 -2.901 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.863 -8.800 -1.246 1.00 0.58 H new ATOM 244 N HIS A 18 -5.052 -5.135 1.715 1.00 0.32 N ATOM 245 CA HIS A 18 -5.316 -4.747 3.090 1.00 0.37 C ATOM 246 C HIS A 18 -6.391 -3.666 3.162 1.00 0.34 C ATOM 247 O HIS A 18 -7.352 -3.786 3.916 1.00 0.44 O ATOM 248 CB HIS A 18 -4.028 -4.253 3.755 1.00 0.42 C ATOM 249 CG HIS A 18 -4.195 -3.885 5.192 1.00 0.54 C ATOM 250 ND1 HIS A 18 -4.208 -4.805 6.216 1.00 1.06 N ATOM 251 CD2 HIS A 18 -4.369 -2.682 5.767 1.00 0.72 C ATOM 252 CE1 HIS A 18 -4.389 -4.176 7.361 1.00 1.03 C ATOM 253 NE2 HIS A 18 -4.488 -2.888 7.116 1.00 0.71 N ATOM 0 H HIS A 18 -4.088 -4.987 1.416 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.682 -5.624 3.624 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -3.268 -5.030 3.674 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.657 -3.386 3.208 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -4.408 -1.730 5.259 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.446 -4.640 8.335 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -4.630 -2.160 7.817 1.00 0.71 H new ATOM 262 N CYS A 19 -6.232 -2.619 2.368 1.00 0.25 N ATOM 263 CA CYS A 19 -7.131 -1.477 2.439 1.00 0.25 C ATOM 264 C CYS A 19 -8.470 -1.739 1.755 1.00 0.21 C ATOM 265 O CYS A 19 -9.477 -1.152 2.138 1.00 0.28 O ATOM 266 CB CYS A 19 -6.452 -0.229 1.875 1.00 0.33 C ATOM 267 SG CYS A 19 -5.256 0.507 3.040 1.00 0.56 S ATOM 0 H CYS A 19 -5.493 -2.536 1.670 1.00 0.25 H new ATOM 0 HA CYS A 19 -7.356 -1.307 3.492 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -5.939 -0.486 0.948 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.212 0.511 1.624 1.00 0.33 H new ATOM 272 N LYS A 20 -8.507 -2.635 0.772 1.00 0.29 N ATOM 273 CA LYS A 20 -9.774 -2.963 0.122 1.00 0.44 C ATOM 274 C LYS A 20 -10.609 -3.861 1.027 1.00 0.48 C ATOM 275 O LYS A 20 -11.787 -4.101 0.770 1.00 0.60 O ATOM 276 CB LYS A 20 -9.559 -3.629 -1.247 1.00 0.67 C ATOM 277 CG LYS A 20 -9.153 -5.094 -1.183 1.00 0.82 C ATOM 278 CD LYS A 20 -8.949 -5.675 -2.574 1.00 1.10 C ATOM 279 CE LYS A 20 -8.672 -7.170 -2.529 1.00 1.58 C ATOM 280 NZ LYS A 20 -9.877 -7.956 -2.153 1.00 2.10 N ATOM 0 H LYS A 20 -7.695 -3.137 0.414 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.311 -2.030 -0.051 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.479 -3.546 -1.825 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.791 -3.076 -1.788 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -8.233 -5.193 -0.607 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.920 -5.663 -0.658 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -9.836 -5.488 -3.179 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.117 -5.166 -3.062 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -8.315 -7.501 -3.504 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -7.874 -7.368 -1.814 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -9.679 -8.971 -2.266 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -10.124 -7.760 -1.162 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -10.672 -7.688 -2.767 1.00 2.10 H new ATOM 294 N SER A 21 -9.986 -4.354 2.091 1.00 0.48 N ATOM 295 CA SER A 21 -10.676 -5.169 3.077 1.00 0.62 C ATOM 296 C SER A 21 -11.184 -4.301 4.226 1.00 0.57 C ATOM 297 O SER A 21 -11.952 -4.758 5.074 1.00 0.76 O ATOM 298 CB SER A 21 -9.735 -6.250 3.609 1.00 0.77 C ATOM 299 OG SER A 21 -9.190 -7.016 2.546 1.00 1.53 O ATOM 0 H SER A 21 -8.998 -4.201 2.291 1.00 0.48 H new ATOM 0 HA SER A 21 -11.532 -5.646 2.600 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.929 -5.788 4.179 1.00 0.77 H new ATOM 0 HB3 SER A 21 -10.276 -6.904 4.293 1.00 0.77 H new ATOM 0 HG SER A 21 -8.329 -6.634 2.276 1.00 1.53 H new ATOM 305 N ILE A 22 -10.755 -3.045 4.241 1.00 0.42 N ATOM 306 CA ILE A 22 -11.149 -2.108 5.282 1.00 0.45 C ATOM 307 C ILE A 22 -12.224 -1.169 4.754 1.00 0.38 C ATOM 308 O ILE A 22 -12.049 -0.542 3.708 1.00 0.37 O ATOM 309 CB ILE A 22 -9.944 -1.276 5.774 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.861 -2.193 6.350 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.387 -0.254 6.815 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.613 -1.459 6.792 1.00 0.68 C ATOM 0 H ILE A 22 -10.130 -2.651 3.538 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.538 -2.685 6.121 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.526 -0.739 4.923 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -9.272 -2.736 7.201 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.589 -2.935 5.599 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.524 0.322 7.149 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.124 0.418 6.375 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.830 -0.771 7.666 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.892 -2.174 7.188 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.177 -0.938 5.940 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.871 -0.736 7.566 1.00 0.68 H new ATOM 324 N LYS A 23 -13.343 -1.096 5.461 1.00 0.45 N ATOM 325 CA LYS A 23 -14.429 -0.211 5.082 1.00 0.46 C ATOM 326 C LYS A 23 -13.939 1.228 5.030 1.00 0.50 C ATOM 327 O LYS A 23 -13.363 1.735 5.996 1.00 0.60 O ATOM 328 CB LYS A 23 -15.575 -0.326 6.079 1.00 0.59 C ATOM 329 CG LYS A 23 -16.896 0.202 5.552 1.00 0.77 C ATOM 330 CD LYS A 23 -18.019 0.022 6.564 1.00 0.92 C ATOM 331 CE LYS A 23 -17.738 0.765 7.865 1.00 1.64 C ATOM 332 NZ LYS A 23 -18.848 0.620 8.842 1.00 2.51 N ATOM 0 H LYS A 23 -13.520 -1.643 6.304 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.786 -0.503 4.094 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.698 -1.372 6.359 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.312 0.218 6.986 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.793 1.259 5.307 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -17.152 -0.316 4.628 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -18.955 0.382 6.136 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.152 -1.039 6.774 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -16.816 0.387 8.306 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.579 1.822 7.651 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.615 1.141 9.712 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -19.723 1.004 8.432 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -18.983 -0.386 9.067 1.00 2.51 H new ATOM 346 N GLY A 24 -14.170 1.872 3.906 1.00 0.50 N ATOM 347 CA GLY A 24 -13.703 3.228 3.716 1.00 0.59 C ATOM 348 C GLY A 24 -12.635 3.327 2.644 1.00 0.57 C ATOM 349 O GLY A 24 -12.441 4.390 2.056 1.00 0.79 O ATOM 0 H GLY A 24 -14.677 1.480 3.112 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -14.545 3.865 3.446 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -13.305 3.608 4.657 1.00 0.59 H new ATOM 353 N TYR A 25 -11.934 2.227 2.390 1.00 0.44 N ATOM 354 CA TYR A 25 -10.899 2.202 1.361 1.00 0.41 C ATOM 355 C TYR A 25 -11.202 1.118 0.335 1.00 0.43 C ATOM 356 O TYR A 25 -11.954 0.182 0.615 1.00 0.49 O ATOM 357 CB TYR A 25 -9.517 1.927 1.967 1.00 0.39 C ATOM 358 CG TYR A 25 -9.085 2.880 3.056 1.00 0.45 C ATOM 359 CD1 TYR A 25 -8.772 2.424 4.329 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.014 4.247 2.812 1.00 0.50 C ATOM 361 CE1 TYR A 25 -8.400 3.302 5.327 1.00 0.63 C ATOM 362 CE2 TYR A 25 -8.639 5.129 3.803 1.00 0.60 C ATOM 363 CZ TYR A 25 -8.246 4.614 5.060 1.00 0.66 C ATOM 364 OH TYR A 25 -7.967 5.531 6.055 1.00 0.77 O ATOM 0 H TYR A 25 -12.063 1.342 2.881 1.00 0.44 H new ATOM 0 HA TYR A 25 -10.891 3.182 0.883 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.511 0.914 2.371 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -8.776 1.956 1.168 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -8.820 1.366 4.542 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.257 4.624 1.830 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -8.231 2.935 6.329 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -8.645 6.194 3.623 1.00 0.60 H new ATOM 0 HH TYR A 25 -7.891 6.426 5.663 1.00 0.77 H new ATOM 374 N LYS A 26 -10.634 1.248 -0.855 1.00 0.48 N ATOM 375 CA LYS A 26 -10.748 0.199 -1.860 1.00 0.56 C ATOM 376 C LYS A 26 -9.400 -0.103 -2.512 1.00 0.50 C ATOM 377 O LYS A 26 -9.310 -0.950 -3.402 1.00 0.63 O ATOM 378 CB LYS A 26 -11.791 0.544 -2.933 1.00 0.74 C ATOM 379 CG LYS A 26 -11.588 1.881 -3.628 1.00 0.77 C ATOM 380 CD LYS A 26 -12.324 3.003 -2.916 1.00 1.50 C ATOM 381 CE LYS A 26 -12.320 4.284 -3.735 1.00 1.98 C ATOM 382 NZ LYS A 26 -12.916 4.086 -5.084 1.00 2.51 N ATOM 0 H LYS A 26 -10.094 2.062 -1.148 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.085 -0.696 -1.338 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.787 -0.243 -3.687 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.779 0.539 -2.472 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.524 2.112 -3.668 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.938 1.812 -4.658 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -13.352 2.698 -2.721 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.858 3.188 -1.948 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -12.876 5.056 -3.203 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.296 4.644 -3.840 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -13.205 5.006 -5.474 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -12.213 3.649 -5.713 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -13.747 3.465 -5.009 1.00 2.51 H new ATOM 396 N GLY A 27 -8.349 0.574 -2.066 1.00 0.50 N ATOM 397 CA GLY A 27 -7.029 0.314 -2.606 1.00 0.56 C ATOM 398 C GLY A 27 -5.952 1.124 -1.922 1.00 0.36 C ATOM 399 O GLY A 27 -6.256 1.994 -1.109 1.00 0.32 O ATOM 0 H GLY A 27 -8.387 1.294 -1.345 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.801 -0.747 -2.504 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.026 0.539 -3.672 1.00 0.56 H new ATOM 403 N GLY A 28 -4.700 0.837 -2.253 1.00 0.38 N ATOM 404 CA GLY A 28 -3.580 1.551 -1.669 1.00 0.38 C ATOM 405 C GLY A 28 -2.322 1.413 -2.506 1.00 0.44 C ATOM 406 O GLY A 28 -2.209 0.483 -3.305 1.00 0.63 O ATOM 0 H GLY A 28 -4.438 0.114 -2.923 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.835 2.606 -1.568 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.391 1.171 -0.665 1.00 0.38 H new ATOM 410 N TYR A 29 -1.384 2.337 -2.331 1.00 0.39 N ATOM 411 CA TYR A 29 -0.138 2.325 -3.093 1.00 0.44 C ATOM 412 C TYR A 29 0.999 2.902 -2.253 1.00 0.39 C ATOM 413 O TYR A 29 0.758 3.683 -1.331 1.00 0.42 O ATOM 414 CB TYR A 29 -0.303 3.130 -4.390 1.00 0.54 C ATOM 415 CG TYR A 29 -0.740 4.565 -4.181 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.085 4.894 -4.068 1.00 0.77 C ATOM 417 CD2 TYR A 29 0.193 5.591 -4.100 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.487 6.201 -3.881 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.202 6.901 -3.912 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.542 7.201 -3.803 1.00 0.88 C ATOM 421 OH TYR A 29 -1.940 8.507 -3.617 1.00 1.08 O ATOM 0 H TYR A 29 -1.462 3.107 -1.666 1.00 0.39 H new ATOM 0 HA TYR A 29 0.106 1.294 -3.350 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.644 3.126 -4.930 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.034 2.629 -5.025 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.829 4.113 -4.128 1.00 0.77 H new ATOM 0 HD2 TYR A 29 1.245 5.360 -4.185 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.537 6.439 -3.796 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.536 7.687 -3.851 1.00 0.98 H new ATOM 0 HH TYR A 29 -1.151 9.088 -3.583 1.00 1.08 H new ATOM 431 N CYS A 30 2.232 2.516 -2.568 1.00 0.40 N ATOM 432 CA CYS A 30 3.393 2.969 -1.804 1.00 0.40 C ATOM 433 C CYS A 30 3.702 4.432 -2.097 1.00 0.43 C ATOM 434 O CYS A 30 4.303 4.761 -3.117 1.00 0.55 O ATOM 435 CB CYS A 30 4.622 2.117 -2.124 1.00 0.52 C ATOM 436 SG CYS A 30 4.240 0.493 -2.852 1.00 1.10 S ATOM 0 H CYS A 30 2.454 1.893 -3.344 1.00 0.40 H new ATOM 0 HA CYS A 30 3.150 2.862 -0.747 1.00 0.40 H new ATOM 0 HB2 CYS A 30 5.263 2.669 -2.812 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.193 1.966 -1.208 1.00 0.52 H new ATOM 441 N ALA A 31 3.290 5.305 -1.195 1.00 0.44 N ATOM 442 CA ALA A 31 3.526 6.728 -1.344 1.00 0.60 C ATOM 443 C ALA A 31 4.517 7.205 -0.292 1.00 0.80 C ATOM 444 O ALA A 31 5.079 6.393 0.448 1.00 1.49 O ATOM 445 CB ALA A 31 2.215 7.491 -1.231 1.00 0.62 C ATOM 0 H ALA A 31 2.787 5.049 -0.346 1.00 0.44 H new ATOM 0 HA ALA A 31 3.950 6.917 -2.330 1.00 0.60 H new ATOM 0 HB1 ALA A 31 2.404 8.558 -1.344 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.532 7.159 -2.013 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.768 7.304 -0.255 1.00 0.62 H new ATOM 451 N LYS A 32 4.728 8.517 -0.239 1.00 0.79 N ATOM 452 CA LYS A 32 5.616 9.133 0.740 1.00 0.93 C ATOM 453 C LYS A 32 6.995 8.476 0.727 1.00 1.00 C ATOM 454 O LYS A 32 7.477 7.996 1.755 1.00 1.29 O ATOM 455 CB LYS A 32 4.992 9.039 2.133 1.00 1.00 C ATOM 456 CG LYS A 32 3.675 9.790 2.275 1.00 1.15 C ATOM 457 CD LYS A 32 3.847 11.276 2.011 1.00 1.55 C ATOM 458 CE LYS A 32 2.560 12.044 2.263 1.00 1.93 C ATOM 459 NZ LYS A 32 2.732 13.500 2.021 1.00 2.35 N ATOM 0 H LYS A 32 4.288 9.183 -0.874 1.00 0.79 H new ATOM 0 HA LYS A 32 5.747 10.182 0.475 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.828 7.989 2.376 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.701 9.428 2.864 1.00 1.00 H new ATOM 0 HG2 LYS A 32 2.944 9.379 1.579 1.00 1.15 H new ATOM 0 HG3 LYS A 32 3.278 9.642 3.279 1.00 1.15 H new ATOM 0 HD2 LYS A 32 4.637 11.670 2.650 1.00 1.55 H new ATOM 0 HD3 LYS A 32 4.166 11.428 0.980 1.00 1.55 H new ATOM 0 HE2 LYS A 32 1.773 11.658 1.615 1.00 1.93 H new ATOM 0 HE3 LYS A 32 2.235 11.882 3.291 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 1.833 13.991 2.203 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 3.465 13.873 2.657 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 3.018 13.656 1.033 1.00 2.35 H new ATOM 473 N GLY A 33 7.614 8.440 -0.445 1.00 1.08 N ATOM 474 CA GLY A 33 8.933 7.854 -0.569 1.00 1.17 C ATOM 475 C GLY A 33 8.882 6.383 -0.927 1.00 1.02 C ATOM 476 O GLY A 33 9.919 5.747 -1.118 1.00 1.14 O ATOM 0 H GLY A 33 7.225 8.807 -1.314 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.496 8.391 -1.332 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.472 7.978 0.370 1.00 1.17 H new ATOM 480 N GLY A 34 7.674 5.844 -1.024 1.00 0.87 N ATOM 481 CA GLY A 34 7.511 4.440 -1.342 1.00 0.80 C ATOM 482 C GLY A 34 7.382 3.588 -0.096 1.00 0.63 C ATOM 483 O GLY A 34 7.581 2.373 -0.135 1.00 0.76 O ATOM 0 H GLY A 34 6.802 6.356 -0.888 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.625 4.309 -1.964 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.365 4.099 -1.928 1.00 0.80 H new ATOM 487 N PHE A 35 7.041 4.224 1.014 1.00 0.52 N ATOM 488 CA PHE A 35 6.926 3.522 2.282 1.00 0.45 C ATOM 489 C PHE A 35 5.477 3.457 2.742 1.00 0.45 C ATOM 490 O PHE A 35 4.937 2.375 2.977 1.00 0.65 O ATOM 491 CB PHE A 35 7.765 4.211 3.365 1.00 0.53 C ATOM 492 CG PHE A 35 9.248 4.180 3.125 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.848 5.130 2.315 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.040 3.197 3.699 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.210 5.100 2.081 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.402 3.165 3.471 1.00 0.94 C ATOM 497 CZ PHE A 35 11.994 4.130 2.702 1.00 0.98 C ATOM 0 H PHE A 35 6.840 5.223 1.062 1.00 0.52 H new ATOM 0 HA PHE A 35 7.297 2.509 2.127 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.446 5.250 3.447 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.556 3.737 4.324 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.245 5.903 1.861 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.587 2.448 4.331 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.664 5.824 1.421 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.001 2.376 3.901 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.067 4.140 2.577 1.00 0.98 H new ATOM 507 N VAL A 36 4.853 4.619 2.869 1.00 0.41 N ATOM 508 CA VAL A 36 3.502 4.705 3.397 1.00 0.49 C ATOM 509 C VAL A 36 2.487 4.346 2.326 1.00 0.47 C ATOM 510 O VAL A 36 2.361 5.043 1.321 1.00 0.51 O ATOM 511 CB VAL A 36 3.192 6.117 3.939 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.772 6.192 4.486 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.202 6.513 5.005 1.00 0.73 C ATOM 0 H VAL A 36 5.263 5.517 2.612 1.00 0.41 H new ATOM 0 HA VAL A 36 3.432 3.994 4.221 1.00 0.49 H new ATOM 0 HB VAL A 36 3.270 6.823 3.112 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.579 7.197 4.861 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.063 5.959 3.691 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.656 5.473 5.297 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.968 7.511 5.375 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.159 5.801 5.829 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.204 6.511 4.576 1.00 0.73 H new ATOM 523 N CYS A 37 1.776 3.255 2.535 1.00 0.51 N ATOM 524 CA CYS A 37 0.758 2.837 1.608 1.00 0.56 C ATOM 525 C CYS A 37 -0.481 3.701 1.762 1.00 0.48 C ATOM 526 O CYS A 37 -1.327 3.448 2.619 1.00 0.62 O ATOM 527 CB CYS A 37 0.419 1.374 1.839 1.00 0.70 C ATOM 528 SG CYS A 37 1.783 0.231 1.445 1.00 1.48 S ATOM 0 H CYS A 37 1.890 2.644 3.344 1.00 0.51 H new ATOM 0 HA CYS A 37 1.134 2.954 0.591 1.00 0.56 H new ATOM 0 HB2 CYS A 37 0.133 1.237 2.882 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.449 1.112 1.233 1.00 0.70 H new ATOM 533 N LYS A 38 -0.568 4.737 0.944 1.00 0.40 N ATOM 534 CA LYS A 38 -1.706 5.631 0.979 1.00 0.39 C ATOM 535 C LYS A 38 -2.878 4.952 0.316 1.00 0.35 C ATOM 536 O LYS A 38 -2.769 4.440 -0.799 1.00 0.47 O ATOM 537 CB LYS A 38 -1.375 6.950 0.289 1.00 0.53 C ATOM 538 CG LYS A 38 -2.190 8.139 0.760 1.00 0.73 C ATOM 539 CD LYS A 38 -3.625 8.076 0.272 1.00 1.16 C ATOM 540 CE LYS A 38 -4.213 9.463 0.182 1.00 1.28 C ATOM 541 NZ LYS A 38 -5.637 9.448 -0.240 1.00 1.56 N ATOM 0 H LYS A 38 0.138 4.977 0.248 1.00 0.40 H new ATOM 0 HA LYS A 38 -1.961 5.860 2.014 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.318 7.169 0.443 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.523 6.829 -0.784 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -2.179 8.177 1.849 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -1.727 9.059 0.405 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.662 7.594 -0.705 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -4.220 7.466 0.951 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -4.129 9.954 1.152 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -3.633 10.055 -0.526 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -5.995 10.423 -0.287 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -5.717 9.004 -1.177 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -6.197 8.906 0.448 1.00 1.56 H new ATOM 555 N CYS A 39 -3.983 4.952 1.009 1.00 0.28 N ATOM 556 CA CYS A 39 -5.151 4.213 0.574 1.00 0.29 C ATOM 557 C CYS A 39 -6.297 5.144 0.216 1.00 0.40 C ATOM 558 O CYS A 39 -6.496 6.189 0.842 1.00 0.59 O ATOM 559 CB CYS A 39 -5.564 3.207 1.649 1.00 0.39 C ATOM 560 SG CYS A 39 -4.298 1.930 1.959 1.00 0.54 S ATOM 0 H CYS A 39 -4.106 5.458 1.886 1.00 0.28 H new ATOM 0 HA CYS A 39 -4.893 3.664 -0.332 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -5.769 3.740 2.577 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -6.493 2.723 1.348 1.00 0.39 H new ATOM 565 N TYR A 40 -7.039 4.757 -0.805 1.00 0.39 N ATOM 566 CA TYR A 40 -8.124 5.566 -1.321 1.00 0.55 C ATOM 567 C TYR A 40 -9.452 4.854 -1.125 1.00 0.98 C ATOM 568 O TYR A 40 -10.427 5.522 -0.718 1.00 1.72 O ATOM 569 CB TYR A 40 -7.893 5.914 -2.800 1.00 0.63 C ATOM 570 CG TYR A 40 -7.508 4.740 -3.680 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.177 4.435 -3.930 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.482 3.926 -4.246 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.827 3.358 -4.719 1.00 0.74 C ATOM 574 CE2 TYR A 40 -8.140 2.848 -5.037 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.796 2.608 -5.317 1.00 0.77 C ATOM 576 OH TYR A 40 -6.464 1.494 -6.058 1.00 0.92 O ATOM 577 OXT TYR A 40 -9.502 3.623 -1.335 1.00 1.48 O ATOM 0 H TYR A 40 -6.906 3.874 -1.298 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.154 6.502 -0.763 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.802 6.365 -3.198 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -7.109 6.669 -2.862 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.402 5.051 -3.499 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.525 4.141 -4.064 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.786 3.109 -4.863 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.905 2.198 -5.435 1.00 0.84 H new ATOM 0 HH TYR A 40 -7.280 1.080 -6.410 1.00 0.92 H new