USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 29 TYR OH : rot 46:sc= 0.544 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -168:sc= 1.52 (180deg=1.04) USER MOD Set 2.1: A 16 HIS : no HD1:sc=-0.00789 X(o=-2.4,f=-2.2) USER MOD Set 2.2: A 17 ASN : amide:sc= -2.34 X(o=-2.4,f=-2.2!) USER MOD Set 3.1: A 1 GLY N :NH3+ -175:sc= 1.17 (180deg=0) USER MOD Set 3.2: A 5 ASN : amide:sc= 1.11 K(o=2.3,f=-4.7) USER MOD Single : A 9 ASN : amide:sc= -0.135 K(o=-0.13,f=-0.7) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 66:sc= 0.117 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.958 -0.856 6.148 1.00 2.06 N ATOM 2 CA GLY A 1 4.647 -0.785 5.460 1.00 1.45 C ATOM 3 C GLY A 1 3.888 -2.089 5.558 1.00 1.17 C ATOM 4 O GLY A 1 4.219 -2.941 6.381 1.00 1.78 O ATOM 0 H1 GLY A 1 6.410 0.081 6.131 1.00 2.06 H new ATOM 0 H2 GLY A 1 5.817 -1.155 7.134 1.00 2.06 H new ATOM 0 H3 GLY A 1 6.568 -1.544 5.662 1.00 2.06 H new ATOM 0 HA2 GLY A 1 4.051 0.016 5.897 1.00 1.45 H new ATOM 0 HA3 GLY A 1 4.801 -0.532 4.411 1.00 1.45 H new ATOM 10 N PHE A 2 2.873 -2.250 4.720 1.00 0.87 N ATOM 11 CA PHE A 2 2.058 -3.450 4.724 1.00 0.62 C ATOM 12 C PHE A 2 2.306 -4.254 3.460 1.00 0.61 C ATOM 13 O PHE A 2 1.458 -4.320 2.575 1.00 1.03 O ATOM 14 CB PHE A 2 0.574 -3.096 4.846 1.00 0.60 C ATOM 15 CG PHE A 2 0.222 -2.427 6.144 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.014 -3.182 7.281 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.129 -1.048 6.227 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.336 -2.572 8.477 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.192 -0.434 7.421 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.425 -1.197 8.548 1.00 1.06 C ATOM 0 H PHE A 2 2.596 -1.557 4.025 1.00 0.87 H new ATOM 0 HA PHE A 2 2.337 -4.054 5.587 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.296 -2.440 4.021 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.018 -4.005 4.743 1.00 0.60 H new ATOM 0 HD1 PHE A 2 0.055 -4.259 7.231 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.309 -0.446 5.348 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.518 -3.171 9.357 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.261 0.643 7.474 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.676 -0.719 9.483 1.00 1.06 H new ATOM 30 N GLY A 3 3.480 -4.852 3.384 1.00 0.70 N ATOM 31 CA GLY A 3 3.889 -5.552 2.186 1.00 0.68 C ATOM 32 C GLY A 3 4.827 -4.695 1.370 1.00 0.62 C ATOM 33 O GLY A 3 5.915 -5.126 0.989 1.00 0.93 O ATOM 0 H GLY A 3 4.166 -4.866 4.139 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.381 -6.487 2.454 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.013 -5.811 1.592 1.00 0.68 H new ATOM 37 N CYS A 4 4.396 -3.473 1.117 1.00 0.67 N ATOM 38 CA CYS A 4 5.245 -2.468 0.506 1.00 0.67 C ATOM 39 C CYS A 4 6.026 -1.748 1.589 1.00 0.63 C ATOM 40 O CYS A 4 5.454 -1.301 2.584 1.00 0.99 O ATOM 41 CB CYS A 4 4.401 -1.477 -0.289 1.00 0.92 C ATOM 42 SG CYS A 4 5.284 0.031 -0.794 1.00 1.42 S ATOM 0 H CYS A 4 3.452 -3.150 1.328 1.00 0.67 H new ATOM 0 HA CYS A 4 5.942 -2.950 -0.180 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.021 -1.976 -1.180 1.00 0.92 H new ATOM 0 HB3 CYS A 4 3.536 -1.193 0.310 1.00 0.92 H new ATOM 47 N ASN A 5 7.332 -1.652 1.408 1.00 0.63 N ATOM 48 CA ASN A 5 8.192 -1.066 2.424 1.00 0.68 C ATOM 49 C ASN A 5 9.190 -0.101 1.808 1.00 0.67 C ATOM 50 O ASN A 5 10.315 0.026 2.281 1.00 0.87 O ATOM 51 CB ASN A 5 8.931 -2.161 3.201 1.00 0.85 C ATOM 52 CG ASN A 5 7.990 -3.037 4.005 1.00 1.03 C ATOM 53 OD1 ASN A 5 7.652 -2.721 5.142 1.00 1.57 O ATOM 54 ND2 ASN A 5 7.562 -4.144 3.422 1.00 0.92 N ATOM 0 H ASN A 5 7.820 -1.971 0.571 1.00 0.63 H new ATOM 0 HA ASN A 5 7.559 -0.509 3.114 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.493 -2.782 2.503 1.00 0.85 H new ATOM 0 HB3 ASN A 5 9.656 -1.700 3.872 1.00 0.85 H new ATOM 0 HD21 ASN A 5 6.928 -4.770 3.919 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.866 -4.372 2.475 1.00 0.92 H new ATOM 61 N GLY A 6 8.774 0.575 0.750 1.00 0.64 N ATOM 62 CA GLY A 6 9.635 1.548 0.110 1.00 0.77 C ATOM 63 C GLY A 6 9.954 1.184 -1.320 1.00 0.55 C ATOM 64 O GLY A 6 9.644 0.081 -1.754 1.00 0.55 O ATOM 0 H GLY A 6 7.855 0.468 0.322 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.154 2.526 0.134 1.00 0.77 H new ATOM 0 HA3 GLY A 6 10.563 1.635 0.675 1.00 0.77 H new ATOM 68 N PRO A 7 10.604 2.097 -2.063 1.00 0.72 N ATOM 69 CA PRO A 7 10.918 1.933 -3.494 1.00 0.81 C ATOM 70 C PRO A 7 11.582 0.599 -3.832 1.00 0.78 C ATOM 71 O PRO A 7 11.422 0.075 -4.937 1.00 0.97 O ATOM 72 CB PRO A 7 11.894 3.086 -3.787 1.00 1.07 C ATOM 73 CG PRO A 7 12.257 3.655 -2.456 1.00 1.06 C ATOM 74 CD PRO A 7 11.086 3.387 -1.565 1.00 1.03 C ATOM 0 HA PRO A 7 10.006 1.946 -4.090 1.00 0.81 H new ATOM 0 HB2 PRO A 7 12.778 2.726 -4.314 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.430 3.840 -4.422 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.161 3.188 -2.065 1.00 1.06 H new ATOM 0 HG3 PRO A 7 12.456 4.724 -2.529 1.00 1.06 H new ATOM 0 HD2 PRO A 7 11.377 3.335 -0.516 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.326 4.164 -1.647 1.00 1.03 H new ATOM 82 N TRP A 8 12.330 0.058 -2.882 1.00 0.77 N ATOM 83 CA TRP A 8 13.038 -1.202 -3.080 1.00 0.98 C ATOM 84 C TRP A 8 12.072 -2.383 -3.087 1.00 0.88 C ATOM 85 O TRP A 8 12.391 -3.456 -3.598 1.00 1.10 O ATOM 86 CB TRP A 8 14.088 -1.403 -1.979 1.00 1.25 C ATOM 87 CG TRP A 8 13.503 -1.679 -0.624 1.00 1.34 C ATOM 88 CD1 TRP A 8 12.815 -0.808 0.166 1.00 1.33 C ATOM 89 CD2 TRP A 8 13.564 -2.913 0.101 1.00 2.11 C ATOM 90 NE1 TRP A 8 12.441 -1.424 1.333 1.00 1.96 N ATOM 91 CE2 TRP A 8 12.887 -2.716 1.319 1.00 2.56 C ATOM 92 CE3 TRP A 8 14.121 -4.168 -0.164 1.00 2.70 C ATOM 93 CZ2 TRP A 8 12.753 -3.723 2.269 1.00 3.57 C ATOM 94 CZ3 TRP A 8 13.988 -5.167 0.781 1.00 3.69 C ATOM 95 CH2 TRP A 8 13.309 -4.940 1.983 1.00 4.12 C ATOM 0 H TRP A 8 12.464 0.473 -1.960 1.00 0.77 H new ATOM 0 HA TRP A 8 13.534 -1.155 -4.049 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.739 -2.231 -2.258 1.00 1.25 H new ATOM 0 HB3 TRP A 8 14.713 -0.512 -1.920 1.00 1.25 H new ATOM 0 HD1 TRP A 8 12.596 0.218 -0.089 1.00 1.33 H new ATOM 0 HE1 TRP A 8 11.914 -0.988 2.090 1.00 1.96 H new ATOM 0 HE3 TRP A 8 14.645 -4.353 -1.090 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 12.230 -3.551 3.198 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 14.416 -6.140 0.589 1.00 3.69 H new ATOM 0 HH2 TRP A 8 13.222 -5.743 2.700 1.00 4.12 H new ATOM 106 N ASN A 9 10.891 -2.177 -2.527 1.00 0.66 N ATOM 107 CA ASN A 9 9.938 -3.254 -2.330 1.00 0.70 C ATOM 108 C ASN A 9 8.529 -2.687 -2.180 1.00 0.61 C ATOM 109 O ASN A 9 7.912 -2.784 -1.117 1.00 0.83 O ATOM 110 CB ASN A 9 10.338 -4.060 -1.087 1.00 0.88 C ATOM 111 CG ASN A 9 9.450 -5.262 -0.830 1.00 1.11 C ATOM 112 OD1 ASN A 9 8.877 -5.839 -1.753 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.344 -5.660 0.430 1.00 1.30 N ATOM 0 H ASN A 9 10.569 -1.266 -2.199 1.00 0.66 H new ATOM 0 HA ASN A 9 9.945 -3.914 -3.197 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.368 -4.398 -1.199 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.310 -3.406 -0.216 1.00 0.88 H new ATOM 0 HD21 ASN A 9 8.771 -6.472 0.662 1.00 1.30 H new ATOM 0 HD22 ASN A 9 9.835 -5.155 1.167 1.00 1.30 H new ATOM 120 N GLU A 10 8.033 -2.062 -3.240 1.00 0.63 N ATOM 121 CA GLU A 10 6.691 -1.496 -3.226 1.00 0.64 C ATOM 122 C GLU A 10 5.680 -2.529 -3.692 1.00 0.55 C ATOM 123 O GLU A 10 5.238 -2.503 -4.845 1.00 1.21 O ATOM 124 CB GLU A 10 6.588 -0.249 -4.114 1.00 0.89 C ATOM 125 CG GLU A 10 7.592 0.836 -3.788 1.00 0.69 C ATOM 126 CD GLU A 10 7.452 2.037 -4.695 1.00 1.11 C ATOM 127 OE1 GLU A 10 7.807 1.925 -5.889 1.00 1.62 O ATOM 128 OE2 GLU A 10 6.991 3.097 -4.227 1.00 1.55 O ATOM 0 H GLU A 10 8.538 -1.935 -4.117 1.00 0.63 H new ATOM 0 HA GLU A 10 6.475 -1.202 -2.199 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.718 -0.547 -5.154 1.00 0.89 H new ATOM 0 HB3 GLU A 10 5.583 0.164 -4.024 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.462 1.149 -2.752 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.601 0.433 -3.875 1.00 0.69 H new ATOM 135 N ASP A 11 5.336 -3.459 -2.817 1.00 0.55 N ATOM 136 CA ASP A 11 4.308 -4.434 -3.133 1.00 0.50 C ATOM 137 C ASP A 11 2.945 -3.768 -3.069 1.00 0.53 C ATOM 138 O ASP A 11 2.370 -3.599 -1.990 1.00 1.03 O ATOM 139 CB ASP A 11 4.352 -5.624 -2.178 1.00 0.65 C ATOM 140 CG ASP A 11 3.534 -6.790 -2.693 1.00 1.13 C ATOM 141 OD1 ASP A 11 4.134 -7.751 -3.217 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.291 -6.751 -2.592 1.00 1.49 O ATOM 0 H ASP A 11 5.750 -3.559 -1.890 1.00 0.55 H new ATOM 0 HA ASP A 11 4.491 -4.810 -4.140 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.386 -5.939 -2.038 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.976 -5.320 -1.201 1.00 0.65 H new ATOM 147 N ASP A 12 2.446 -3.370 -4.229 1.00 0.60 N ATOM 148 CA ASP A 12 1.190 -2.640 -4.315 1.00 0.64 C ATOM 149 C ASP A 12 0.028 -3.540 -3.938 1.00 0.51 C ATOM 150 O ASP A 12 -0.960 -3.083 -3.373 1.00 0.51 O ATOM 151 CB ASP A 12 0.987 -2.080 -5.730 1.00 0.85 C ATOM 152 CG ASP A 12 0.461 -3.105 -6.722 1.00 1.58 C ATOM 153 OD1 ASP A 12 1.222 -4.031 -7.083 1.00 2.40 O ATOM 154 OD2 ASP A 12 -0.715 -2.994 -7.142 1.00 1.76 O ATOM 0 H ASP A 12 2.894 -3.541 -5.129 1.00 0.60 H new ATOM 0 HA ASP A 12 1.230 -1.806 -3.614 1.00 0.64 H new ATOM 0 HB2 ASP A 12 0.292 -1.242 -5.683 1.00 0.85 H new ATOM 0 HB3 ASP A 12 1.936 -1.687 -6.095 1.00 0.85 H new ATOM 159 N LEU A 13 0.176 -4.823 -4.233 1.00 0.47 N ATOM 160 CA LEU A 13 -0.877 -5.800 -3.992 1.00 0.44 C ATOM 161 C LEU A 13 -1.220 -5.881 -2.510 1.00 0.34 C ATOM 162 O LEU A 13 -2.381 -5.740 -2.126 1.00 0.31 O ATOM 163 CB LEU A 13 -0.445 -7.176 -4.520 1.00 0.52 C ATOM 164 CG LEU A 13 -1.538 -8.258 -4.558 1.00 0.68 C ATOM 165 CD1 LEU A 13 -1.656 -8.948 -3.216 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.874 -7.650 -4.965 1.00 0.98 C ATOM 0 H LEU A 13 1.023 -5.215 -4.644 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.772 -5.480 -4.525 1.00 0.44 H new ATOM 0 HB2 LEU A 13 -0.052 -7.049 -5.529 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.376 -7.539 -3.902 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.256 -9.004 -5.301 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -2.435 -9.709 -3.265 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -0.705 -9.417 -2.963 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -1.913 -8.215 -2.451 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -3.636 -8.429 -4.987 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -3.159 -6.883 -4.245 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -2.784 -7.203 -5.955 1.00 0.98 H new ATOM 178 N ARG A 14 -0.208 -6.117 -1.690 1.00 0.35 N ATOM 179 CA ARG A 14 -0.399 -6.238 -0.246 1.00 0.36 C ATOM 180 C ARG A 14 -1.100 -5.013 0.330 1.00 0.33 C ATOM 181 O ARG A 14 -2.141 -5.132 0.972 1.00 0.37 O ATOM 182 CB ARG A 14 0.942 -6.431 0.463 1.00 0.46 C ATOM 183 CG ARG A 14 1.617 -7.764 0.178 1.00 0.77 C ATOM 184 CD ARG A 14 0.777 -8.938 0.646 1.00 1.03 C ATOM 185 NE ARG A 14 0.500 -8.881 2.081 1.00 1.93 N ATOM 186 CZ ARG A 14 0.899 -9.801 2.958 1.00 2.94 C ATOM 187 NH1 ARG A 14 1.629 -10.837 2.559 1.00 3.20 N ATOM 188 NH2 ARG A 14 0.568 -9.679 4.237 1.00 4.04 N ATOM 0 H ARG A 14 0.758 -6.229 -1.997 1.00 0.35 H new ATOM 0 HA ARG A 14 -1.029 -7.112 -0.078 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.615 -5.626 0.167 1.00 0.46 H new ATOM 0 HB3 ARG A 14 0.788 -6.338 1.538 1.00 0.46 H new ATOM 0 HG2 ARG A 14 1.803 -7.855 -0.892 1.00 0.77 H new ATOM 0 HG3 ARG A 14 2.587 -7.792 0.673 1.00 0.77 H new ATOM 0 HD2 ARG A 14 -0.164 -8.951 0.096 1.00 1.03 H new ATOM 0 HD3 ARG A 14 1.295 -9.869 0.414 1.00 1.03 H new ATOM 0 HE ARG A 14 -0.033 -8.086 2.433 1.00 1.93 H new ATOM 0 HH11 ARG A 14 1.887 -10.931 1.577 1.00 3.20 H new ATOM 0 HH12 ARG A 14 1.932 -11.538 3.235 1.00 3.20 H new ATOM 0 HH21 ARG A 14 0.010 -8.883 4.546 1.00 4.04 H new ATOM 0 HH22 ARG A 14 0.872 -10.381 4.912 1.00 4.04 H new ATOM 202 N CYS A 15 -0.526 -3.842 0.099 1.00 0.34 N ATOM 203 CA CYS A 15 -1.088 -2.599 0.590 1.00 0.37 C ATOM 204 C CYS A 15 -2.476 -2.337 -0.001 1.00 0.27 C ATOM 205 O CYS A 15 -3.347 -1.773 0.663 1.00 0.28 O ATOM 206 CB CYS A 15 -0.122 -1.467 0.278 1.00 0.50 C ATOM 207 SG CYS A 15 1.469 -1.632 1.155 1.00 1.47 S ATOM 0 H CYS A 15 0.338 -3.730 -0.432 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.223 -2.667 1.669 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.062 -1.438 -0.796 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.583 -0.517 0.548 1.00 0.50 H new ATOM 212 N HIS A 16 -2.676 -2.763 -1.243 1.00 0.26 N ATOM 213 CA HIS A 16 -3.995 -2.740 -1.870 1.00 0.25 C ATOM 214 C HIS A 16 -4.973 -3.578 -1.056 1.00 0.23 C ATOM 215 O HIS A 16 -6.060 -3.120 -0.709 1.00 0.26 O ATOM 216 CB HIS A 16 -3.886 -3.269 -3.311 1.00 0.33 C ATOM 217 CG HIS A 16 -5.169 -3.750 -3.924 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.078 -2.918 -4.540 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.680 -5.001 -4.019 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.096 -3.634 -4.981 1.00 0.83 C ATOM 221 NE2 HIS A 16 -6.877 -4.900 -4.678 1.00 0.75 N ATOM 0 H HIS A 16 -1.936 -3.131 -1.841 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.369 -1.716 -1.901 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.478 -2.477 -3.940 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.168 -4.089 -3.325 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.228 -5.908 -3.645 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -7.961 -3.249 -5.501 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.499 -5.678 -4.899 1.00 0.75 H new ATOM 230 N ASN A 17 -4.565 -4.801 -0.751 1.00 0.26 N ATOM 231 CA ASN A 17 -5.384 -5.728 0.017 1.00 0.34 C ATOM 232 C ASN A 17 -5.570 -5.245 1.449 1.00 0.34 C ATOM 233 O ASN A 17 -6.591 -5.516 2.077 1.00 0.42 O ATOM 234 CB ASN A 17 -4.756 -7.119 -0.003 1.00 0.43 C ATOM 235 CG ASN A 17 -4.959 -7.824 -1.329 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.906 -7.539 -2.063 1.00 0.53 O ATOM 237 ND2 ASN A 17 -4.088 -8.766 -1.632 1.00 0.58 N ATOM 0 H ASN A 17 -3.659 -5.178 -1.028 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.370 -5.777 -0.446 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.689 -7.036 0.202 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -5.188 -7.722 0.796 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -4.185 -9.289 -2.502 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -3.317 -8.971 -0.996 1.00 0.58 H new ATOM 244 N HIS A 18 -4.582 -4.522 1.962 1.00 0.32 N ATOM 245 CA HIS A 18 -4.684 -3.919 3.286 1.00 0.37 C ATOM 246 C HIS A 18 -5.838 -2.925 3.324 1.00 0.34 C ATOM 247 O HIS A 18 -6.606 -2.883 4.282 1.00 0.44 O ATOM 248 CB HIS A 18 -3.373 -3.223 3.670 1.00 0.42 C ATOM 249 CG HIS A 18 -3.469 -2.401 4.921 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.702 -2.939 6.168 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.384 -1.064 5.102 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.760 -1.968 7.059 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.569 -0.821 6.438 1.00 0.71 N ATOM 0 H HIS A 18 -3.701 -4.339 1.482 1.00 0.32 H new ATOM 0 HA HIS A 18 -4.876 -4.712 4.009 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.597 -3.977 3.800 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.059 -2.581 2.847 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.204 -0.324 4.336 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -3.934 -2.092 8.118 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.560 0.098 6.880 1.00 0.71 H new ATOM 262 N CYS A 19 -5.958 -2.132 2.274 1.00 0.25 N ATOM 263 CA CYS A 19 -7.032 -1.156 2.180 1.00 0.25 C ATOM 264 C CYS A 19 -8.349 -1.832 1.809 1.00 0.21 C ATOM 265 O CYS A 19 -9.413 -1.235 1.924 1.00 0.28 O ATOM 266 CB CYS A 19 -6.675 -0.071 1.170 1.00 0.33 C ATOM 267 SG CYS A 19 -5.264 0.970 1.675 1.00 0.56 S ATOM 0 H CYS A 19 -5.326 -2.144 1.474 1.00 0.25 H new ATOM 0 HA CYS A 19 -7.159 -0.689 3.156 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.444 -0.540 0.213 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.546 0.565 1.011 1.00 0.33 H new ATOM 272 N LYS A 20 -8.269 -3.080 1.367 1.00 0.29 N ATOM 273 CA LYS A 20 -9.463 -3.881 1.123 1.00 0.44 C ATOM 274 C LYS A 20 -10.037 -4.377 2.445 1.00 0.48 C ATOM 275 O LYS A 20 -11.231 -4.664 2.552 1.00 0.60 O ATOM 276 CB LYS A 20 -9.153 -5.071 0.213 1.00 0.67 C ATOM 277 CG LYS A 20 -8.786 -4.685 -1.213 1.00 0.82 C ATOM 278 CD LYS A 20 -9.947 -4.033 -1.946 1.00 1.10 C ATOM 279 CE LYS A 20 -11.090 -5.009 -2.149 1.00 1.58 C ATOM 280 NZ LYS A 20 -12.197 -4.416 -2.945 1.00 2.10 N ATOM 0 H LYS A 20 -7.391 -3.560 1.170 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.197 -3.250 0.622 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -8.331 -5.641 0.646 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -10.020 -5.731 0.187 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.938 -4.000 -1.196 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -8.467 -5.574 -1.758 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -10.299 -3.171 -1.380 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -9.607 -3.662 -2.913 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -10.719 -5.901 -2.653 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -11.472 -5.327 -1.179 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -12.957 -5.117 -3.059 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -12.569 -3.579 -2.452 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -11.840 -4.136 -3.881 1.00 2.10 H new ATOM 294 N SER A 21 -9.174 -4.478 3.451 1.00 0.48 N ATOM 295 CA SER A 21 -9.598 -4.846 4.793 1.00 0.62 C ATOM 296 C SER A 21 -10.314 -3.668 5.456 1.00 0.57 C ATOM 297 O SER A 21 -11.073 -3.837 6.411 1.00 0.76 O ATOM 298 CB SER A 21 -8.385 -5.267 5.629 1.00 0.77 C ATOM 299 OG SER A 21 -7.615 -6.254 4.956 1.00 1.53 O ATOM 0 H SER A 21 -8.172 -4.309 3.359 1.00 0.48 H new ATOM 0 HA SER A 21 -10.289 -5.687 4.729 1.00 0.62 H new ATOM 0 HB2 SER A 21 -7.763 -4.396 5.837 1.00 0.77 H new ATOM 0 HB3 SER A 21 -8.720 -5.656 6.590 1.00 0.77 H new ATOM 0 HG SER A 21 -7.220 -5.866 4.147 1.00 1.53 H new ATOM 305 N ILE A 22 -10.074 -2.475 4.926 1.00 0.42 N ATOM 306 CA ILE A 22 -10.682 -1.264 5.441 1.00 0.45 C ATOM 307 C ILE A 22 -11.851 -0.856 4.551 1.00 0.38 C ATOM 308 O ILE A 22 -11.747 -0.871 3.327 1.00 0.37 O ATOM 309 CB ILE A 22 -9.665 -0.105 5.496 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.360 -0.563 6.149 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.252 1.071 6.263 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.267 0.484 6.123 1.00 0.68 C ATOM 0 H ILE A 22 -9.454 -2.325 4.130 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.031 -1.469 6.453 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.447 0.212 4.476 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.560 -0.841 7.184 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.005 -1.459 5.641 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.526 1.883 6.296 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.158 1.415 5.764 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.493 0.759 7.279 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.372 0.088 6.604 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.038 0.746 5.090 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.602 1.373 6.657 1.00 0.68 H new ATOM 324 N LYS A 23 -12.965 -0.507 5.163 1.00 0.45 N ATOM 325 CA LYS A 23 -14.147 -0.122 4.418 1.00 0.46 C ATOM 326 C LYS A 23 -14.015 1.294 3.872 1.00 0.50 C ATOM 327 O LYS A 23 -13.507 2.191 4.549 1.00 0.60 O ATOM 328 CB LYS A 23 -15.388 -0.251 5.303 1.00 0.59 C ATOM 329 CG LYS A 23 -16.632 0.394 4.721 1.00 0.77 C ATOM 330 CD LYS A 23 -17.864 0.132 5.576 1.00 0.92 C ATOM 331 CE LYS A 23 -18.195 -1.352 5.653 1.00 1.64 C ATOM 332 NZ LYS A 23 -19.462 -1.601 6.388 1.00 2.51 N ATOM 0 H LYS A 23 -13.077 -0.482 6.177 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.253 -0.794 3.566 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.588 -1.308 5.479 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.178 0.199 6.273 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.475 1.469 4.631 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.801 0.012 3.714 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.698 0.520 6.581 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.715 0.673 5.162 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -18.274 -1.759 4.645 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.379 -1.880 6.147 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -19.651 -2.623 6.418 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -19.378 -1.236 7.358 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -20.245 -1.118 5.903 1.00 2.51 H new ATOM 346 N GLY A 24 -14.458 1.473 2.636 1.00 0.50 N ATOM 347 CA GLY A 24 -14.442 2.784 2.016 1.00 0.59 C ATOM 348 C GLY A 24 -13.335 2.948 0.988 1.00 0.57 C ATOM 349 O GLY A 24 -13.409 3.825 0.126 1.00 0.79 O ATOM 0 H GLY A 24 -14.831 0.728 2.047 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.404 2.963 1.536 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.326 3.543 2.790 1.00 0.59 H new ATOM 353 N TYR A 25 -12.315 2.103 1.064 1.00 0.44 N ATOM 354 CA TYR A 25 -11.158 2.230 0.187 1.00 0.41 C ATOM 355 C TYR A 25 -11.062 1.045 -0.764 1.00 0.43 C ATOM 356 O TYR A 25 -11.389 -0.083 -0.400 1.00 0.49 O ATOM 357 CB TYR A 25 -9.881 2.340 1.019 1.00 0.39 C ATOM 358 CG TYR A 25 -9.942 3.418 2.078 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.979 3.088 3.425 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.967 4.765 1.732 1.00 0.50 C ATOM 361 CE1 TYR A 25 -10.038 4.063 4.399 1.00 0.63 C ATOM 362 CE2 TYR A 25 -10.026 5.749 2.703 1.00 0.60 C ATOM 363 CZ TYR A 25 -10.062 5.391 4.035 1.00 0.66 C ATOM 364 OH TYR A 25 -10.117 6.363 5.010 1.00 0.77 O ATOM 0 H TYR A 25 -12.265 1.325 1.721 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.278 3.135 -0.408 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.686 1.381 1.499 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.040 2.541 0.355 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.961 2.048 3.716 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.940 5.047 0.690 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -10.065 3.786 5.443 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -10.044 6.791 2.420 1.00 0.60 H new ATOM 0 HH TYR A 25 -10.126 7.248 4.589 1.00 0.77 H new ATOM 374 N LYS A 26 -10.627 1.314 -1.993 1.00 0.48 N ATOM 375 CA LYS A 26 -10.497 0.266 -3.003 1.00 0.56 C ATOM 376 C LYS A 26 -9.086 -0.313 -2.989 1.00 0.50 C ATOM 377 O LYS A 26 -8.873 -1.466 -3.359 1.00 0.63 O ATOM 378 CB LYS A 26 -10.790 0.805 -4.409 1.00 0.74 C ATOM 379 CG LYS A 26 -11.849 1.896 -4.472 1.00 0.77 C ATOM 380 CD LYS A 26 -13.198 1.430 -3.959 1.00 1.50 C ATOM 381 CE LYS A 26 -14.245 2.510 -4.153 1.00 1.98 C ATOM 382 NZ LYS A 26 -15.588 2.076 -3.690 1.00 2.51 N ATOM 0 H LYS A 26 -10.359 2.245 -2.313 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.223 -0.510 -2.760 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -9.864 1.194 -4.833 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -11.107 -0.025 -5.041 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -11.518 2.753 -3.886 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.954 2.236 -5.502 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -13.500 0.524 -4.485 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -13.123 1.175 -2.902 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -13.946 3.406 -3.609 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -14.295 2.780 -5.208 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -16.272 2.844 -3.841 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -15.886 1.236 -4.227 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -15.547 1.843 -2.677 1.00 2.51 H new ATOM 396 N GLY A 27 -8.123 0.499 -2.576 1.00 0.50 N ATOM 397 CA GLY A 27 -6.742 0.065 -2.571 1.00 0.56 C ATOM 398 C GLY A 27 -5.832 1.075 -1.911 1.00 0.36 C ATOM 399 O GLY A 27 -6.308 2.050 -1.321 1.00 0.32 O ATOM 0 H GLY A 27 -8.274 1.452 -2.244 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.664 -0.889 -2.049 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.412 -0.105 -3.596 1.00 0.56 H new ATOM 403 N GLY A 28 -4.530 0.853 -2.023 1.00 0.38 N ATOM 404 CA GLY A 28 -3.566 1.714 -1.370 1.00 0.38 C ATOM 405 C GLY A 28 -2.292 1.853 -2.175 1.00 0.44 C ATOM 406 O GLY A 28 -1.976 0.991 -2.994 1.00 0.63 O ATOM 0 H GLY A 28 -4.122 0.086 -2.558 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.006 2.699 -1.215 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.330 1.312 -0.385 1.00 0.38 H new ATOM 410 N TYR A 29 -1.556 2.930 -1.941 1.00 0.39 N ATOM 411 CA TYR A 29 -0.353 3.209 -2.711 1.00 0.44 C ATOM 412 C TYR A 29 0.775 3.679 -1.804 1.00 0.39 C ATOM 413 O TYR A 29 0.537 4.361 -0.804 1.00 0.42 O ATOM 414 CB TYR A 29 -0.646 4.250 -3.803 1.00 0.54 C ATOM 415 CG TYR A 29 -1.635 5.324 -3.394 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.978 5.219 -3.740 1.00 0.77 C ATOM 417 CD2 TYR A 29 -1.231 6.435 -2.666 1.00 0.85 C ATOM 418 CE1 TYR A 29 -3.888 6.190 -3.370 1.00 0.90 C ATOM 419 CE2 TYR A 29 -2.137 7.410 -2.293 1.00 0.98 C ATOM 420 CZ TYR A 29 -3.465 7.282 -2.648 1.00 0.88 C ATOM 421 OH TYR A 29 -4.377 8.249 -2.274 1.00 1.08 O ATOM 0 H TYR A 29 -1.771 3.624 -1.225 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.032 2.285 -3.193 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.290 4.727 -4.094 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.030 3.736 -4.684 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -3.315 4.364 -4.307 1.00 0.77 H new ATOM 0 HD2 TYR A 29 -0.193 6.539 -2.387 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -4.927 6.092 -3.646 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -1.807 8.268 -1.726 1.00 0.98 H new ATOM 0 HH TYR A 29 -5.181 7.819 -1.915 1.00 1.08 H new ATOM 431 N CYS A 30 1.998 3.294 -2.151 1.00 0.40 N ATOM 432 CA CYS A 30 3.168 3.639 -1.356 1.00 0.40 C ATOM 433 C CYS A 30 3.520 5.112 -1.533 1.00 0.43 C ATOM 434 O CYS A 30 4.214 5.494 -2.478 1.00 0.55 O ATOM 435 CB CYS A 30 4.356 2.754 -1.744 1.00 0.52 C ATOM 436 SG CYS A 30 3.924 0.998 -1.947 1.00 1.10 S ATOM 0 H CYS A 30 2.204 2.740 -2.982 1.00 0.40 H new ATOM 0 HA CYS A 30 2.935 3.466 -0.305 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.784 3.124 -2.676 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.129 2.843 -0.980 1.00 0.52 H new ATOM 441 N ALA A 31 3.023 5.933 -0.622 1.00 0.44 N ATOM 442 CA ALA A 31 3.246 7.367 -0.666 1.00 0.60 C ATOM 443 C ALA A 31 4.188 7.789 0.456 1.00 0.80 C ATOM 444 O ALA A 31 4.774 6.937 1.128 1.00 1.49 O ATOM 445 CB ALA A 31 1.919 8.106 -0.559 1.00 0.62 C ATOM 0 H ALA A 31 2.455 5.624 0.167 1.00 0.44 H new ATOM 0 HA ALA A 31 3.710 7.624 -1.618 1.00 0.60 H new ATOM 0 HB1 ALA A 31 2.097 9.181 -0.593 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.275 7.819 -1.390 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.434 7.848 0.382 1.00 0.62 H new ATOM 451 N LYS A 32 4.330 9.102 0.642 1.00 0.79 N ATOM 452 CA LYS A 32 5.204 9.664 1.670 1.00 0.93 C ATOM 453 C LYS A 32 6.605 9.067 1.575 1.00 1.00 C ATOM 454 O LYS A 32 7.055 8.353 2.475 1.00 1.29 O ATOM 455 CB LYS A 32 4.611 9.423 3.059 1.00 1.00 C ATOM 456 CG LYS A 32 3.291 10.143 3.306 1.00 1.15 C ATOM 457 CD LYS A 32 3.445 11.657 3.242 1.00 1.55 C ATOM 458 CE LYS A 32 4.341 12.183 4.353 1.00 1.93 C ATOM 459 NZ LYS A 32 4.583 13.643 4.223 1.00 2.35 N ATOM 0 H LYS A 32 3.843 9.804 0.085 1.00 0.79 H new ATOM 0 HA LYS A 32 5.282 10.739 1.506 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.460 8.352 3.197 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.333 9.742 3.811 1.00 1.00 H new ATOM 0 HG2 LYS A 32 2.559 9.822 2.565 1.00 1.15 H new ATOM 0 HG3 LYS A 32 2.901 9.859 4.284 1.00 1.15 H new ATOM 0 HD2 LYS A 32 3.862 11.939 2.275 1.00 1.55 H new ATOM 0 HD3 LYS A 32 2.463 12.125 3.315 1.00 1.55 H new ATOM 0 HE2 LYS A 32 3.881 11.976 5.319 1.00 1.93 H new ATOM 0 HE3 LYS A 32 5.294 11.654 4.333 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 5.198 13.963 4.998 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 5.045 13.839 3.312 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 3.676 14.151 4.268 1.00 2.35 H new ATOM 473 N GLY A 33 7.275 9.339 0.465 1.00 1.08 N ATOM 474 CA GLY A 33 8.606 8.804 0.248 1.00 1.17 C ATOM 475 C GLY A 33 8.563 7.426 -0.378 1.00 1.02 C ATOM 476 O GLY A 33 9.597 6.865 -0.747 1.00 1.14 O ATOM 0 H GLY A 33 6.920 9.923 -0.293 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.168 9.479 -0.397 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.137 8.755 1.198 1.00 1.17 H new ATOM 480 N GLY A 34 7.359 6.881 -0.492 1.00 0.87 N ATOM 481 CA GLY A 34 7.183 5.569 -1.076 1.00 0.80 C ATOM 482 C GLY A 34 7.175 4.472 -0.033 1.00 0.63 C ATOM 483 O GLY A 34 7.237 3.294 -0.367 1.00 0.76 O ATOM 0 H GLY A 34 6.495 7.330 -0.187 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.246 5.544 -1.633 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.984 5.382 -1.791 1.00 0.80 H new ATOM 487 N PHE A 35 7.087 4.858 1.232 1.00 0.52 N ATOM 488 CA PHE A 35 7.143 3.891 2.322 1.00 0.45 C ATOM 489 C PHE A 35 5.794 3.735 3.018 1.00 0.45 C ATOM 490 O PHE A 35 5.526 2.707 3.639 1.00 0.65 O ATOM 491 CB PHE A 35 8.198 4.302 3.354 1.00 0.53 C ATOM 492 CG PHE A 35 9.619 4.158 2.880 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.191 5.109 2.052 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.384 3.071 3.273 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.497 4.979 1.623 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.691 2.935 2.846 1.00 0.94 C ATOM 497 CZ PHE A 35 12.248 3.889 2.021 1.00 0.98 C ATOM 0 H PHE A 35 6.977 5.828 1.529 1.00 0.52 H new ATOM 0 HA PHE A 35 7.413 2.932 1.880 1.00 0.45 H new ATOM 0 HB2 PHE A 35 8.026 5.340 3.638 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.064 3.699 4.252 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.609 5.963 1.738 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.953 2.322 3.921 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.931 5.728 0.977 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.276 2.082 3.158 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.270 3.785 1.686 1.00 0.98 H new ATOM 507 N VAL A 36 4.952 4.753 2.928 1.00 0.41 N ATOM 508 CA VAL A 36 3.676 4.735 3.629 1.00 0.49 C ATOM 509 C VAL A 36 2.543 4.370 2.681 1.00 0.47 C ATOM 510 O VAL A 36 2.144 5.166 1.831 1.00 0.51 O ATOM 511 CB VAL A 36 3.370 6.093 4.297 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.057 6.033 5.066 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.511 6.507 5.216 1.00 0.73 C ATOM 0 H VAL A 36 5.126 5.596 2.381 1.00 0.41 H new ATOM 0 HA VAL A 36 3.753 3.978 4.409 1.00 0.49 H new ATOM 0 HB VAL A 36 3.271 6.844 3.513 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.862 7.001 5.528 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.245 5.787 4.381 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.123 5.268 5.840 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.277 7.466 5.677 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.644 5.754 5.993 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.430 6.598 4.637 1.00 0.73 H new ATOM 523 N CYS A 37 2.045 3.155 2.826 1.00 0.51 N ATOM 524 CA CYS A 37 0.944 2.673 2.025 1.00 0.56 C ATOM 525 C CYS A 37 -0.360 3.326 2.448 1.00 0.48 C ATOM 526 O CYS A 37 -1.019 2.873 3.383 1.00 0.62 O ATOM 527 CB CYS A 37 0.842 1.163 2.166 1.00 0.70 C ATOM 528 SG CYS A 37 2.175 0.262 1.323 1.00 1.48 S ATOM 0 H CYS A 37 2.395 2.478 3.504 1.00 0.51 H new ATOM 0 HA CYS A 37 1.128 2.932 0.982 1.00 0.56 H new ATOM 0 HB2 CYS A 37 0.853 0.904 3.225 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.117 0.833 1.767 1.00 0.70 H new ATOM 533 N LYS A 38 -0.723 4.390 1.759 1.00 0.40 N ATOM 534 CA LYS A 38 -1.943 5.100 2.067 1.00 0.39 C ATOM 535 C LYS A 38 -3.076 4.581 1.220 1.00 0.35 C ATOM 536 O LYS A 38 -2.879 4.212 0.065 1.00 0.47 O ATOM 537 CB LYS A 38 -1.794 6.592 1.814 1.00 0.53 C ATOM 538 CG LYS A 38 -2.908 7.408 2.451 1.00 0.73 C ATOM 539 CD LYS A 38 -2.792 8.889 2.147 1.00 1.16 C ATOM 540 CE LYS A 38 -3.177 9.217 0.711 1.00 1.28 C ATOM 541 NZ LYS A 38 -4.637 9.045 0.464 1.00 1.56 N ATOM 0 H LYS A 38 -0.189 4.780 0.983 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.157 4.937 3.123 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.834 6.929 2.204 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.783 6.775 0.740 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.871 7.042 2.095 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.890 7.260 3.531 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.432 9.449 2.829 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -1.768 9.216 2.330 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -2.891 10.245 0.486 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -2.617 8.574 0.031 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -4.822 9.079 -0.559 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -4.947 8.127 0.842 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -5.161 9.809 0.937 1.00 1.56 H new ATOM 555 N CYS A 39 -4.257 4.584 1.789 1.00 0.28 N ATOM 556 CA CYS A 39 -5.442 4.191 1.059 1.00 0.29 C ATOM 557 C CYS A 39 -5.915 5.377 0.229 1.00 0.40 C ATOM 558 O CYS A 39 -5.436 6.492 0.432 1.00 0.59 O ATOM 559 CB CYS A 39 -6.530 3.721 2.024 1.00 0.39 C ATOM 560 SG CYS A 39 -6.059 2.267 3.023 1.00 0.54 S ATOM 0 H CYS A 39 -4.425 4.855 2.758 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.214 3.357 0.395 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.786 4.542 2.694 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.428 3.482 1.454 1.00 0.39 H new ATOM 565 N TYR A 40 -6.820 5.130 -0.713 1.00 0.39 N ATOM 566 CA TYR A 40 -7.313 6.176 -1.609 1.00 0.55 C ATOM 567 C TYR A 40 -7.684 7.446 -0.854 1.00 0.98 C ATOM 568 O TYR A 40 -6.986 8.463 -1.036 1.00 1.72 O ATOM 569 CB TYR A 40 -8.522 5.689 -2.405 1.00 0.63 C ATOM 570 CG TYR A 40 -8.197 4.708 -3.509 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.913 4.205 -3.682 1.00 0.68 C ATOM 572 CD2 TYR A 40 -9.186 4.283 -4.381 1.00 0.75 C ATOM 573 CE1 TYR A 40 -6.628 3.308 -4.691 1.00 0.74 C ATOM 574 CE2 TYR A 40 -8.910 3.388 -5.391 1.00 0.84 C ATOM 575 CZ TYR A 40 -7.631 2.902 -5.544 1.00 0.77 C ATOM 576 OH TYR A 40 -7.355 2.003 -6.548 1.00 0.92 O ATOM 577 OXT TYR A 40 -8.655 7.417 -0.073 1.00 1.48 O ATOM 0 H TYR A 40 -7.230 4.211 -0.878 1.00 0.39 H new ATOM 0 HA TYR A 40 -6.498 6.410 -2.294 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -9.228 5.222 -1.718 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -9.025 6.552 -2.841 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -6.125 4.522 -3.015 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -10.192 4.660 -4.267 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -5.625 2.926 -4.811 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -9.695 3.068 -6.061 1.00 0.84 H new ATOM 0 HH TYR A 40 -8.172 1.821 -7.058 1.00 0.92 H new TER 587 TYR A 40