USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=7 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 0:sc= 0.227 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 180:sc= 0.277 (180deg=-0.0227) USER MOD Set 2.1: A 1 GLY N :NH3+ -158:sc= 1.22 (180deg=0) USER MOD Set 2.2: A 5 ASN : amide:sc= 2.27 K(o=2.7,f=-8.2!) USER MOD Set 2.3: A 9 ASN : amide:sc= -0.775! C(o=2.7!,f=-11!) USER MOD Single : A 16 HIS : no HD1:sc= -1.35 K(o=-1.3,f=-2.3!) USER MOD Single : A 17 ASN : amide:sc= -1.42 K(o=-1.4,f=-2.5) USER MOD Single : A 18 HIS : no HD1:sc= -0.0171 X(o=-0.017,f=-0.36) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -0.0221 (180deg=-0.287) USER MOD Single : A 21 SER OG : rot 75:sc= 1.32 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+ 140:sc= -0.0924 (180deg=-0.507) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.796 -1.581 7.424 1.00 2.06 N ATOM 2 CA GLY A 1 4.816 -1.028 6.457 1.00 1.45 C ATOM 3 C GLY A 1 3.899 -2.096 5.899 1.00 1.17 C ATOM 4 O GLY A 1 4.158 -3.289 6.058 1.00 1.78 O ATOM 0 H1 GLY A 1 6.138 -0.820 8.045 1.00 2.06 H new ATOM 0 H2 GLY A 1 5.339 -2.318 7.999 1.00 2.06 H new ATOM 0 H3 GLY A 1 6.599 -1.994 6.907 1.00 2.06 H new ATOM 0 HA2 GLY A 1 4.219 -0.259 6.947 1.00 1.45 H new ATOM 0 HA3 GLY A 1 5.349 -0.545 5.638 1.00 1.45 H new ATOM 10 N PHE A 2 2.837 -1.675 5.225 1.00 0.87 N ATOM 11 CA PHE A 2 1.842 -2.596 4.708 1.00 0.62 C ATOM 12 C PHE A 2 2.121 -2.912 3.245 1.00 0.61 C ATOM 13 O PHE A 2 1.342 -2.568 2.360 1.00 1.03 O ATOM 14 CB PHE A 2 0.436 -2.014 4.869 1.00 0.60 C ATOM 15 CG PHE A 2 0.117 -1.596 6.277 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.115 -2.546 7.259 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.043 -0.256 6.616 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.414 -2.166 8.554 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.255 0.131 7.909 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.461 -0.821 8.883 1.00 1.06 C ATOM 0 H PHE A 2 2.645 -0.694 5.024 1.00 0.87 H new ATOM 0 HA PHE A 2 1.899 -3.522 5.281 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.331 -1.152 4.210 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.295 -2.755 4.544 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.062 -3.595 7.010 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.220 0.496 5.861 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.610 -2.915 9.307 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.326 1.180 8.156 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.659 -0.520 9.901 1.00 1.06 H new ATOM 30 N GLY A 3 3.243 -3.570 3.007 1.00 0.70 N ATOM 31 CA GLY A 3 3.675 -3.845 1.654 1.00 0.68 C ATOM 32 C GLY A 3 4.509 -2.714 1.108 1.00 0.62 C ATOM 33 O GLY A 3 4.856 -2.691 -0.068 1.00 0.93 O ATOM 0 H GLY A 3 3.867 -3.921 3.733 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.253 -4.769 1.635 1.00 0.68 H new ATOM 0 HA3 GLY A 3 2.805 -4.000 1.016 1.00 0.68 H new ATOM 37 N CYS A 4 4.827 -1.771 1.978 1.00 0.67 N ATOM 38 CA CYS A 4 5.589 -0.598 1.596 1.00 0.67 C ATOM 39 C CYS A 4 6.703 -0.358 2.600 1.00 0.63 C ATOM 40 O CYS A 4 6.519 0.346 3.592 1.00 0.99 O ATOM 41 CB CYS A 4 4.669 0.618 1.534 1.00 0.92 C ATOM 42 SG CYS A 4 3.081 0.301 0.700 1.00 1.42 S ATOM 0 H CYS A 4 4.565 -1.798 2.963 1.00 0.67 H new ATOM 0 HA CYS A 4 6.029 -0.760 0.612 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.472 0.965 2.549 1.00 0.92 H new ATOM 0 HB3 CYS A 4 5.185 1.426 1.016 1.00 0.92 H new ATOM 47 N ASN A 5 7.845 -0.977 2.364 1.00 0.63 N ATOM 48 CA ASN A 5 8.988 -0.824 3.252 1.00 0.68 C ATOM 49 C ASN A 5 10.208 -0.351 2.473 1.00 0.67 C ATOM 50 O ASN A 5 11.343 -0.540 2.907 1.00 0.87 O ATOM 51 CB ASN A 5 9.304 -2.146 3.967 1.00 0.85 C ATOM 52 CG ASN A 5 8.193 -2.604 4.897 1.00 1.03 C ATOM 53 OD1 ASN A 5 8.161 -2.246 6.075 1.00 1.57 O ATOM 54 ND2 ASN A 5 7.275 -3.407 4.376 1.00 0.92 N ATOM 0 H ASN A 5 8.008 -1.591 1.566 1.00 0.63 H new ATOM 0 HA ASN A 5 8.735 -0.075 4.002 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.487 -2.920 3.222 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.224 -2.031 4.540 1.00 0.85 H new ATOM 0 HD21 ASN A 5 6.509 -3.750 4.956 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.335 -3.682 3.396 1.00 0.92 H new ATOM 61 N GLY A 6 9.968 0.262 1.319 1.00 0.64 N ATOM 62 CA GLY A 6 11.060 0.783 0.522 1.00 0.77 C ATOM 63 C GLY A 6 11.042 0.276 -0.901 1.00 0.55 C ATOM 64 O GLY A 6 10.288 -0.639 -1.215 1.00 0.55 O ATOM 0 H GLY A 6 9.039 0.407 0.923 1.00 0.64 H new ATOM 0 HA2 GLY A 6 11.011 1.872 0.515 1.00 0.77 H new ATOM 0 HA3 GLY A 6 12.006 0.509 0.988 1.00 0.77 H new ATOM 68 N PRO A 7 11.870 0.869 -1.780 1.00 0.72 N ATOM 69 CA PRO A 7 11.972 0.493 -3.196 1.00 0.81 C ATOM 70 C PRO A 7 12.008 -1.019 -3.422 1.00 0.78 C ATOM 71 O PRO A 7 11.411 -1.538 -4.366 1.00 0.97 O ATOM 72 CB PRO A 7 13.311 1.086 -3.639 1.00 1.07 C ATOM 73 CG PRO A 7 13.729 2.072 -2.594 1.00 1.06 C ATOM 74 CD PRO A 7 12.755 1.995 -1.449 1.00 1.03 C ATOM 0 HA PRO A 7 11.104 0.854 -3.747 1.00 0.81 H new ATOM 0 HB2 PRO A 7 14.060 0.302 -3.749 1.00 1.07 H new ATOM 0 HB3 PRO A 7 13.213 1.573 -4.609 1.00 1.07 H new ATOM 0 HG2 PRO A 7 14.739 1.852 -2.248 1.00 1.06 H new ATOM 0 HG3 PRO A 7 13.747 3.080 -3.009 1.00 1.06 H new ATOM 0 HD2 PRO A 7 13.270 1.828 -0.503 1.00 1.03 H new ATOM 0 HD3 PRO A 7 12.192 2.923 -1.346 1.00 1.03 H new ATOM 82 N TRP A 8 12.709 -1.711 -2.540 1.00 0.77 N ATOM 83 CA TRP A 8 12.945 -3.139 -2.676 1.00 0.98 C ATOM 84 C TRP A 8 11.841 -3.965 -2.016 1.00 0.88 C ATOM 85 O TRP A 8 11.907 -5.193 -1.992 1.00 1.10 O ATOM 86 CB TRP A 8 14.301 -3.488 -2.055 1.00 1.25 C ATOM 87 CG TRP A 8 14.880 -2.385 -1.214 1.00 1.34 C ATOM 88 CD1 TRP A 8 14.410 -1.936 -0.013 1.00 1.33 C ATOM 89 CD2 TRP A 8 16.037 -1.595 -1.511 1.00 2.11 C ATOM 90 NE1 TRP A 8 15.194 -0.909 0.447 1.00 1.96 N ATOM 91 CE2 TRP A 8 16.203 -0.684 -0.450 1.00 2.56 C ATOM 92 CE3 TRP A 8 16.947 -1.568 -2.571 1.00 2.70 C ATOM 93 CZ2 TRP A 8 17.243 0.242 -0.421 1.00 3.57 C ATOM 94 CZ3 TRP A 8 17.979 -0.648 -2.539 1.00 3.69 C ATOM 95 CH2 TRP A 8 18.119 0.245 -1.470 1.00 4.12 C ATOM 0 H TRP A 8 13.131 -1.298 -1.708 1.00 0.77 H new ATOM 0 HA TRP A 8 12.944 -3.383 -3.738 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.191 -4.382 -1.441 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.004 -3.733 -2.851 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.546 -2.332 0.500 1.00 1.33 H new ATOM 0 HE1 TRP A 8 15.049 -0.396 1.317 1.00 1.96 H new ATOM 0 HE3 TRP A 8 16.846 -2.253 -3.400 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 17.353 0.933 0.401 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 18.689 -0.618 -3.352 1.00 3.69 H new ATOM 0 HH2 TRP A 8 18.936 0.951 -1.474 1.00 4.12 H new ATOM 106 N ASN A 9 10.826 -3.297 -1.488 1.00 0.66 N ATOM 107 CA ASN A 9 9.753 -3.992 -0.786 1.00 0.70 C ATOM 108 C ASN A 9 8.376 -3.539 -1.266 1.00 0.61 C ATOM 109 O ASN A 9 7.422 -4.317 -1.234 1.00 0.83 O ATOM 110 CB ASN A 9 9.877 -3.769 0.723 1.00 0.88 C ATOM 111 CG ASN A 9 8.777 -4.464 1.504 1.00 1.11 C ATOM 112 OD1 ASN A 9 7.703 -3.902 1.715 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.041 -5.676 1.960 1.00 1.30 N ATOM 0 H ASN A 9 10.721 -2.283 -1.530 1.00 0.66 H new ATOM 0 HA ASN A 9 9.851 -5.055 -1.006 1.00 0.70 H new ATOM 0 HB2 ASN A 9 10.846 -4.134 1.063 1.00 0.88 H new ATOM 0 HB3 ASN A 9 9.848 -2.700 0.933 1.00 0.88 H new ATOM 0 HD21 ASN A 9 8.342 -6.178 2.508 1.00 1.30 H new ATOM 0 HD22 ASN A 9 9.943 -6.109 1.764 1.00 1.30 H new ATOM 120 N GLU A 10 8.285 -2.286 -1.706 1.00 0.63 N ATOM 121 CA GLU A 10 7.021 -1.702 -2.152 1.00 0.64 C ATOM 122 C GLU A 10 6.293 -2.608 -3.139 1.00 0.55 C ATOM 123 O GLU A 10 6.864 -3.056 -4.139 1.00 1.21 O ATOM 124 CB GLU A 10 7.254 -0.323 -2.782 1.00 0.89 C ATOM 125 CG GLU A 10 8.387 -0.297 -3.796 1.00 0.69 C ATOM 126 CD GLU A 10 8.379 0.948 -4.657 1.00 1.11 C ATOM 127 OE1 GLU A 10 7.762 0.930 -5.740 1.00 1.62 O ATOM 128 OE2 GLU A 10 8.987 1.961 -4.248 1.00 1.55 O ATOM 0 H GLU A 10 9.080 -1.650 -1.764 1.00 0.63 H new ATOM 0 HA GLU A 10 6.390 -1.591 -1.270 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.335 0.004 -3.269 1.00 0.89 H new ATOM 0 HB3 GLU A 10 7.469 0.396 -1.992 1.00 0.89 H new ATOM 0 HG2 GLU A 10 9.340 -0.363 -3.270 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.315 -1.176 -4.437 1.00 0.69 H new ATOM 135 N ASP A 11 5.040 -2.894 -2.827 1.00 0.55 N ATOM 136 CA ASP A 11 4.201 -3.725 -3.673 1.00 0.50 C ATOM 137 C ASP A 11 2.801 -3.133 -3.751 1.00 0.53 C ATOM 138 O ASP A 11 2.152 -2.897 -2.728 1.00 1.03 O ATOM 139 CB ASP A 11 4.140 -5.151 -3.122 1.00 0.65 C ATOM 140 CG ASP A 11 3.346 -6.087 -4.010 1.00 1.13 C ATOM 141 OD1 ASP A 11 3.909 -6.604 -4.993 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.148 -6.302 -3.735 1.00 1.49 O ATOM 0 H ASP A 11 4.577 -2.558 -1.983 1.00 0.55 H new ATOM 0 HA ASP A 11 4.630 -3.758 -4.674 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.153 -5.536 -3.009 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.693 -5.133 -2.128 1.00 0.65 H new ATOM 147 N ASP A 12 2.352 -2.888 -4.975 1.00 0.60 N ATOM 148 CA ASP A 12 1.071 -2.237 -5.222 1.00 0.64 C ATOM 149 C ASP A 12 -0.087 -3.116 -4.768 1.00 0.51 C ATOM 150 O ASP A 12 -1.123 -2.618 -4.326 1.00 0.51 O ATOM 151 CB ASP A 12 0.934 -1.913 -6.714 1.00 0.85 C ATOM 152 CG ASP A 12 -0.326 -1.140 -7.040 1.00 1.58 C ATOM 153 OD1 ASP A 12 -1.369 -1.778 -7.295 1.00 2.40 O ATOM 154 OD2 ASP A 12 -0.287 0.110 -7.033 1.00 1.76 O ATOM 0 H ASP A 12 2.863 -3.134 -5.823 1.00 0.60 H new ATOM 0 HA ASP A 12 1.038 -1.312 -4.646 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.801 -1.336 -7.035 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.941 -2.842 -7.284 1.00 0.85 H new ATOM 159 N LEU A 13 0.105 -4.424 -4.854 1.00 0.47 N ATOM 160 CA LEU A 13 -0.935 -5.368 -4.515 1.00 0.44 C ATOM 161 C LEU A 13 -1.083 -5.487 -3.000 1.00 0.34 C ATOM 162 O LEU A 13 -2.196 -5.500 -2.485 1.00 0.31 O ATOM 163 CB LEU A 13 -0.600 -6.727 -5.118 1.00 0.52 C ATOM 164 CG LEU A 13 -1.758 -7.465 -5.802 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.958 -7.590 -4.880 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.148 -6.758 -7.091 1.00 0.98 C ATOM 0 H LEU A 13 0.979 -4.852 -5.158 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.882 -5.013 -4.922 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.199 -6.591 -5.847 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.205 -7.365 -4.328 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.418 -8.472 -6.042 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.760 -8.118 -5.396 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.674 -8.146 -3.987 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.303 -6.596 -4.595 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.971 -7.293 -7.565 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.460 -5.738 -6.866 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.293 -6.735 -7.767 1.00 0.98 H new ATOM 178 N ARG A 14 0.041 -5.577 -2.297 1.00 0.35 N ATOM 179 CA ARG A 14 0.033 -5.699 -0.836 1.00 0.36 C ATOM 180 C ARG A 14 -0.752 -4.566 -0.183 1.00 0.33 C ATOM 181 O ARG A 14 -1.677 -4.810 0.595 1.00 0.37 O ATOM 182 CB ARG A 14 1.456 -5.709 -0.269 1.00 0.46 C ATOM 183 CG ARG A 14 2.292 -6.915 -0.676 1.00 0.77 C ATOM 184 CD ARG A 14 1.557 -8.226 -0.445 1.00 1.03 C ATOM 185 NE ARG A 14 1.053 -8.351 0.920 1.00 1.93 N ATOM 186 CZ ARG A 14 0.185 -9.284 1.304 1.00 2.94 C ATOM 187 NH1 ARG A 14 -0.238 -10.199 0.441 1.00 3.20 N ATOM 188 NH2 ARG A 14 -0.262 -9.305 2.553 1.00 4.04 N ATOM 0 H ARG A 14 0.973 -5.568 -2.712 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.453 -6.647 -0.607 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.968 -4.803 -0.592 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.400 -5.673 0.819 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.560 -6.831 -1.729 1.00 0.77 H new ATOM 0 HG3 ARG A 14 3.223 -6.918 -0.110 1.00 0.77 H new ATOM 0 HD2 ARG A 14 0.724 -8.300 -1.145 1.00 1.03 H new ATOM 0 HD3 ARG A 14 2.228 -9.058 -0.659 1.00 1.03 H new ATOM 0 HE ARG A 14 1.385 -7.686 1.618 1.00 1.93 H new ATOM 0 HH11 ARG A 14 0.102 -10.189 -0.521 1.00 3.20 H new ATOM 0 HH12 ARG A 14 -0.903 -10.912 0.739 1.00 3.20 H new ATOM 0 HH21 ARG A 14 0.060 -8.605 3.222 1.00 4.04 H new ATOM 0 HH22 ARG A 14 -0.927 -10.021 2.845 1.00 4.04 H new ATOM 202 N CYS A 15 -0.368 -3.338 -0.491 1.00 0.34 N ATOM 203 CA CYS A 15 -1.057 -2.163 0.036 1.00 0.37 C ATOM 204 C CYS A 15 -2.525 -2.169 -0.401 1.00 0.27 C ATOM 205 O CYS A 15 -3.421 -1.855 0.387 1.00 0.28 O ATOM 206 CB CYS A 15 -0.350 -0.881 -0.423 1.00 0.50 C ATOM 207 SG CYS A 15 -0.997 0.650 0.327 1.00 1.47 S ATOM 0 H CYS A 15 0.419 -3.125 -1.104 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.027 -2.194 1.125 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.712 -0.964 -0.191 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.434 -0.803 -1.507 1.00 0.50 H new ATOM 212 N HIS A 16 -2.765 -2.559 -1.653 1.00 0.26 N ATOM 213 CA HIS A 16 -4.125 -2.724 -2.166 1.00 0.25 C ATOM 214 C HIS A 16 -4.909 -3.706 -1.299 1.00 0.23 C ATOM 215 O HIS A 16 -6.029 -3.419 -0.883 1.00 0.26 O ATOM 216 CB HIS A 16 -4.083 -3.210 -3.624 1.00 0.33 C ATOM 217 CG HIS A 16 -5.386 -3.746 -4.150 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.460 -2.947 -4.480 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.785 -5.020 -4.390 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.459 -3.704 -4.893 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.075 -4.963 -4.852 1.00 0.75 N ATOM 0 H HIS A 16 -2.033 -2.767 -2.332 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.631 -1.759 -2.132 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.764 -2.383 -4.258 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.325 -3.989 -3.711 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.196 -5.913 -4.244 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.429 -3.350 -5.211 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.645 -5.766 -5.120 1.00 0.75 H new ATOM 230 N ASN A 17 -4.303 -4.854 -1.034 1.00 0.26 N ATOM 231 CA ASN A 17 -4.919 -5.899 -0.230 1.00 0.34 C ATOM 232 C ASN A 17 -5.278 -5.387 1.155 1.00 0.34 C ATOM 233 O ASN A 17 -6.388 -5.608 1.637 1.00 0.42 O ATOM 234 CB ASN A 17 -3.975 -7.098 -0.116 1.00 0.43 C ATOM 235 CG ASN A 17 -3.903 -7.909 -1.393 1.00 0.50 C ATOM 236 OD1 ASN A 17 -4.868 -7.980 -2.155 1.00 0.53 O ATOM 237 ND2 ASN A 17 -2.762 -8.535 -1.632 1.00 0.58 N ATOM 0 H ASN A 17 -3.369 -5.087 -1.371 1.00 0.26 H new ATOM 0 HA ASN A 17 -5.839 -6.210 -0.726 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -2.976 -6.746 0.143 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.307 -7.741 0.699 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -2.658 -9.102 -2.473 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -1.986 -8.450 -0.975 1.00 0.58 H new ATOM 244 N HIS A 18 -4.344 -4.688 1.781 1.00 0.32 N ATOM 245 CA HIS A 18 -4.565 -4.149 3.116 1.00 0.37 C ATOM 246 C HIS A 18 -5.716 -3.146 3.117 1.00 0.34 C ATOM 247 O HIS A 18 -6.638 -3.249 3.921 1.00 0.44 O ATOM 248 CB HIS A 18 -3.288 -3.483 3.646 1.00 0.42 C ATOM 249 CG HIS A 18 -3.462 -2.816 4.975 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.612 -3.506 6.158 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.528 -1.505 5.295 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.766 -2.647 7.150 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.717 -1.428 6.651 1.00 0.71 N ATOM 0 H HIS A 18 -3.426 -4.480 1.387 1.00 0.32 H new ATOM 0 HA HIS A 18 -4.829 -4.978 3.772 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.504 -4.236 3.727 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -2.947 -2.744 2.921 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.447 -0.673 4.611 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -3.908 -2.900 8.190 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.806 -0.565 7.188 1.00 0.71 H new ATOM 262 N CYS A 19 -5.663 -2.192 2.201 1.00 0.25 N ATOM 263 CA CYS A 19 -6.626 -1.100 2.183 1.00 0.25 C ATOM 264 C CYS A 19 -8.018 -1.553 1.752 1.00 0.21 C ATOM 265 O CYS A 19 -9.015 -1.066 2.278 1.00 0.28 O ATOM 266 CB CYS A 19 -6.130 0.023 1.281 1.00 0.33 C ATOM 267 SG CYS A 19 -4.632 0.851 1.904 1.00 0.56 S ATOM 0 H CYS A 19 -4.964 -2.151 1.460 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.715 -0.733 3.205 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -5.926 -0.382 0.290 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -6.923 0.762 1.166 1.00 0.33 H new ATOM 272 N LYS A 20 -8.097 -2.495 0.814 1.00 0.29 N ATOM 273 CA LYS A 20 -9.395 -2.958 0.325 1.00 0.44 C ATOM 274 C LYS A 20 -10.110 -3.786 1.390 1.00 0.48 C ATOM 275 O LYS A 20 -11.312 -4.037 1.294 1.00 0.60 O ATOM 276 CB LYS A 20 -9.247 -3.778 -0.962 1.00 0.67 C ATOM 277 CG LYS A 20 -8.708 -5.184 -0.749 1.00 0.82 C ATOM 278 CD LYS A 20 -8.610 -5.943 -2.059 1.00 1.10 C ATOM 279 CE LYS A 20 -8.318 -7.418 -1.839 1.00 1.58 C ATOM 280 NZ LYS A 20 -9.444 -8.115 -1.164 1.00 2.10 N ATOM 0 H LYS A 20 -7.291 -2.947 0.382 1.00 0.29 H new ATOM 0 HA LYS A 20 -9.994 -2.075 0.101 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.219 -3.844 -1.451 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.583 -3.246 -1.644 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.724 -5.131 -0.283 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.358 -5.724 -0.061 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -9.544 -5.836 -2.611 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -7.824 -5.505 -2.674 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -8.120 -7.895 -2.799 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -7.415 -7.523 -1.238 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -9.350 -9.141 -1.302 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.426 -7.899 -0.147 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -10.345 -7.793 -1.570 1.00 2.10 H new ATOM 294 N SER A 21 -9.360 -4.209 2.399 1.00 0.48 N ATOM 295 CA SER A 21 -9.920 -4.974 3.499 1.00 0.62 C ATOM 296 C SER A 21 -10.465 -4.040 4.576 1.00 0.57 C ATOM 297 O SER A 21 -11.084 -4.481 5.547 1.00 0.76 O ATOM 298 CB SER A 21 -8.857 -5.903 4.083 1.00 0.77 C ATOM 299 OG SER A 21 -8.303 -6.732 3.075 1.00 1.53 O ATOM 0 H SER A 21 -8.358 -4.033 2.476 1.00 0.48 H new ATOM 0 HA SER A 21 -10.745 -5.579 3.123 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.068 -5.313 4.549 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.298 -6.520 4.866 1.00 0.77 H new ATOM 0 HG SER A 21 -7.688 -6.207 2.521 1.00 1.53 H new ATOM 305 N ILE A 22 -10.235 -2.747 4.391 1.00 0.42 N ATOM 306 CA ILE A 22 -10.716 -1.742 5.318 1.00 0.45 C ATOM 307 C ILE A 22 -11.966 -1.077 4.755 1.00 0.38 C ATOM 308 O ILE A 22 -11.954 -0.568 3.633 1.00 0.37 O ATOM 309 CB ILE A 22 -9.653 -0.654 5.580 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.329 -1.278 6.023 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.152 0.328 6.633 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.217 -0.266 6.210 1.00 0.68 C ATOM 0 H ILE A 22 -9.713 -2.371 3.599 1.00 0.42 H new ATOM 0 HA ILE A 22 -10.940 -2.244 6.259 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.480 -0.116 4.648 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.484 -1.813 6.960 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.018 -2.015 5.283 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.393 1.090 6.808 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.069 0.803 6.283 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.352 -0.205 7.562 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.308 -0.778 6.524 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.035 0.252 5.269 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.508 0.457 6.972 1.00 0.68 H new ATOM 324 N LYS A 23 -13.044 -1.102 5.525 1.00 0.45 N ATOM 325 CA LYS A 23 -14.276 -0.450 5.130 1.00 0.46 C ATOM 326 C LYS A 23 -14.035 1.038 4.924 1.00 0.50 C ATOM 327 O LYS A 23 -13.412 1.696 5.758 1.00 0.60 O ATOM 328 CB LYS A 23 -15.343 -0.655 6.195 1.00 0.59 C ATOM 329 CG LYS A 23 -16.737 -0.330 5.723 1.00 0.77 C ATOM 330 CD LYS A 23 -17.750 -0.576 6.821 1.00 0.92 C ATOM 331 CE LYS A 23 -19.014 0.219 6.583 1.00 1.64 C ATOM 332 NZ LYS A 23 -20.031 -0.025 7.639 1.00 2.51 N ATOM 0 H LYS A 23 -13.086 -1.570 6.430 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.620 -0.890 4.194 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.315 -1.692 6.531 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.107 -0.033 7.059 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.784 0.712 5.406 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.982 -0.939 4.853 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.988 -1.639 6.869 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -17.320 -0.302 7.785 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -18.773 1.282 6.550 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -19.430 -0.044 5.611 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -20.882 0.539 7.439 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -20.280 -1.035 7.654 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -19.644 0.250 8.564 1.00 2.51 H new ATOM 346 N GLY A 24 -14.527 1.557 3.819 1.00 0.50 N ATOM 347 CA GLY A 24 -14.294 2.946 3.487 1.00 0.59 C ATOM 348 C GLY A 24 -13.230 3.103 2.424 1.00 0.57 C ATOM 349 O GLY A 24 -13.116 4.157 1.802 1.00 0.79 O ATOM 0 H GLY A 24 -15.087 1.042 3.140 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.224 3.397 3.139 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -13.993 3.488 4.384 1.00 0.59 H new ATOM 353 N TYR A 25 -12.445 2.056 2.211 1.00 0.44 N ATOM 354 CA TYR A 25 -11.392 2.090 1.209 1.00 0.41 C ATOM 355 C TYR A 25 -11.551 0.933 0.234 1.00 0.43 C ATOM 356 O TYR A 25 -12.093 -0.117 0.582 1.00 0.49 O ATOM 357 CB TYR A 25 -10.014 2.026 1.872 1.00 0.39 C ATOM 358 CG TYR A 25 -9.764 3.130 2.877 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.685 2.859 4.238 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.612 4.446 2.463 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.461 3.868 5.154 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.389 5.461 3.373 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.297 5.153 4.728 1.00 0.66 C ATOM 364 OH TYR A 25 -9.085 6.174 5.628 1.00 0.77 O ATOM 0 H TYR A 25 -12.518 1.174 2.719 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.473 3.029 0.661 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.906 1.063 2.371 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.247 2.072 1.099 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.801 1.843 4.585 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.669 4.681 1.410 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.416 3.639 6.209 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.287 6.482 3.037 1.00 0.60 H new ATOM 0 HH TYR A 25 -8.989 7.021 5.145 1.00 0.77 H new ATOM 374 N LYS A 26 -11.086 1.132 -0.988 1.00 0.48 N ATOM 375 CA LYS A 26 -11.182 0.107 -2.017 1.00 0.56 C ATOM 376 C LYS A 26 -9.803 -0.295 -2.527 1.00 0.50 C ATOM 377 O LYS A 26 -9.644 -1.349 -3.150 1.00 0.63 O ATOM 378 CB LYS A 26 -12.058 0.576 -3.190 1.00 0.74 C ATOM 379 CG LYS A 26 -11.693 1.946 -3.744 1.00 0.77 C ATOM 380 CD LYS A 26 -12.443 3.067 -3.037 1.00 1.50 C ATOM 381 CE LYS A 26 -13.910 3.083 -3.427 1.00 1.98 C ATOM 382 NZ LYS A 26 -14.654 4.174 -2.746 1.00 2.51 N ATOM 0 H LYS A 26 -10.637 1.996 -1.293 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.651 -0.765 -1.560 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.989 -0.157 -3.994 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -13.098 0.595 -2.865 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.620 2.105 -3.638 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.916 1.977 -4.810 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -12.353 2.943 -1.958 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.988 4.025 -3.287 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -13.997 3.204 -4.507 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -14.363 2.124 -3.176 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -15.651 4.150 -3.040 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -14.593 4.045 -1.716 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -14.239 5.092 -3.005 1.00 2.51 H new ATOM 396 N GLY A 27 -8.805 0.537 -2.263 1.00 0.50 N ATOM 397 CA GLY A 27 -7.466 0.242 -2.723 1.00 0.56 C ATOM 398 C GLY A 27 -6.407 1.032 -1.987 1.00 0.36 C ATOM 399 O GLY A 27 -6.730 1.852 -1.128 1.00 0.32 O ATOM 0 H GLY A 27 -8.900 1.408 -1.740 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -7.270 -0.823 -2.599 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -7.397 0.456 -3.789 1.00 0.56 H new ATOM 403 N GLY A 28 -5.146 0.792 -2.326 1.00 0.38 N ATOM 404 CA GLY A 28 -4.051 1.478 -1.667 1.00 0.38 C ATOM 405 C GLY A 28 -2.766 1.413 -2.467 1.00 0.44 C ATOM 406 O GLY A 28 -2.601 0.531 -3.313 1.00 0.63 O ATOM 0 H GLY A 28 -4.862 0.131 -3.049 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -4.323 2.521 -1.506 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.887 1.036 -0.684 1.00 0.38 H new ATOM 410 N TYR A 29 -1.854 2.345 -2.202 1.00 0.39 N ATOM 411 CA TYR A 29 -0.583 2.406 -2.917 1.00 0.44 C ATOM 412 C TYR A 29 0.506 2.996 -2.025 1.00 0.39 C ATOM 413 O TYR A 29 0.219 3.790 -1.127 1.00 0.42 O ATOM 414 CB TYR A 29 -0.729 3.234 -4.201 1.00 0.54 C ATOM 415 CG TYR A 29 -1.464 4.546 -4.013 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.803 4.679 -4.365 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.815 5.652 -3.480 1.00 0.85 C ATOM 418 CE1 TYR A 29 -3.469 5.876 -4.194 1.00 0.90 C ATOM 419 CE2 TYR A 29 -1.475 6.852 -3.304 1.00 0.98 C ATOM 420 CZ TYR A 29 -2.823 6.946 -3.672 1.00 0.88 C ATOM 421 OH TYR A 29 -3.461 8.152 -3.490 1.00 1.08 O ATOM 0 H TYR A 29 -1.973 3.070 -1.495 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.293 1.391 -3.190 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.263 3.440 -4.602 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.256 2.638 -4.946 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -3.330 3.832 -4.779 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.225 5.572 -3.198 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -4.508 5.960 -4.477 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -0.959 7.705 -2.889 1.00 0.98 H new ATOM 0 HH TYR A 29 -4.391 8.079 -3.790 1.00 1.08 H new ATOM 431 N CYS A 30 1.752 2.608 -2.274 1.00 0.40 N ATOM 432 CA CYS A 30 2.871 3.087 -1.475 1.00 0.40 C ATOM 433 C CYS A 30 3.331 4.449 -1.968 1.00 0.43 C ATOM 434 O CYS A 30 4.032 4.556 -2.974 1.00 0.55 O ATOM 435 CB CYS A 30 4.040 2.100 -1.518 1.00 0.52 C ATOM 436 SG CYS A 30 3.556 0.363 -1.266 1.00 1.10 S ATOM 0 H CYS A 30 2.011 1.964 -3.022 1.00 0.40 H new ATOM 0 HA CYS A 30 2.530 3.176 -0.444 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.542 2.190 -2.481 1.00 0.52 H new ATOM 0 HB3 CYS A 30 4.765 2.379 -0.753 1.00 0.52 H new ATOM 441 N ALA A 31 2.924 5.485 -1.259 1.00 0.44 N ATOM 442 CA ALA A 31 3.311 6.843 -1.592 1.00 0.60 C ATOM 443 C ALA A 31 4.510 7.264 -0.754 1.00 0.80 C ATOM 444 O ALA A 31 5.063 6.452 -0.002 1.00 1.49 O ATOM 445 CB ALA A 31 2.141 7.790 -1.370 1.00 0.62 C ATOM 0 H ALA A 31 2.319 5.410 -0.441 1.00 0.44 H new ATOM 0 HA ALA A 31 3.593 6.885 -2.644 1.00 0.60 H new ATOM 0 HB1 ALA A 31 2.443 8.806 -1.623 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.306 7.491 -2.003 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.835 7.752 -0.324 1.00 0.62 H new ATOM 451 N LYS A 32 4.908 8.527 -0.892 1.00 0.79 N ATOM 452 CA LYS A 32 6.013 9.089 -0.128 1.00 0.93 C ATOM 453 C LYS A 32 7.296 8.292 -0.350 1.00 1.00 C ATOM 454 O LYS A 32 7.948 7.868 0.602 1.00 1.29 O ATOM 455 CB LYS A 32 5.648 9.115 1.355 1.00 1.00 C ATOM 456 CG LYS A 32 4.460 10.007 1.686 1.00 1.15 C ATOM 457 CD LYS A 32 4.773 11.474 1.445 1.00 1.55 C ATOM 458 CE LYS A 32 3.611 12.366 1.853 1.00 1.93 C ATOM 459 NZ LYS A 32 3.224 12.166 3.273 1.00 2.35 N ATOM 0 H LYS A 32 4.472 9.187 -1.537 1.00 0.79 H new ATOM 0 HA LYS A 32 6.193 10.108 -0.472 1.00 0.93 H new ATOM 0 HB2 LYS A 32 5.428 8.099 1.682 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.513 9.453 1.925 1.00 1.00 H new ATOM 0 HG2 LYS A 32 3.604 9.713 1.078 1.00 1.15 H new ATOM 0 HG3 LYS A 32 4.176 9.862 2.728 1.00 1.15 H new ATOM 0 HD2 LYS A 32 5.663 11.754 2.008 1.00 1.55 H new ATOM 0 HD3 LYS A 32 5.000 11.630 0.390 1.00 1.55 H new ATOM 0 HE2 LYS A 32 3.883 13.410 1.696 1.00 1.93 H new ATOM 0 HE3 LYS A 32 2.754 12.160 1.212 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 3.000 13.085 3.704 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 2.389 11.548 3.322 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 4.012 11.725 3.789 1.00 2.35 H new ATOM 473 N GLY A 33 7.635 8.070 -1.613 1.00 1.08 N ATOM 474 CA GLY A 33 8.846 7.344 -1.945 1.00 1.17 C ATOM 475 C GLY A 33 8.640 5.843 -1.926 1.00 1.02 C ATOM 476 O GLY A 33 9.603 5.076 -1.944 1.00 1.14 O ATOM 0 H GLY A 33 7.090 8.381 -2.417 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.190 7.649 -2.933 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.632 7.610 -1.238 1.00 1.17 H new ATOM 480 N GLY A 34 7.383 5.424 -1.886 1.00 0.87 N ATOM 481 CA GLY A 34 7.073 4.009 -1.837 1.00 0.80 C ATOM 482 C GLY A 34 7.205 3.439 -0.439 1.00 0.63 C ATOM 483 O GLY A 34 7.513 2.258 -0.264 1.00 0.76 O ATOM 0 H GLY A 34 6.570 6.040 -1.887 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.057 3.849 -2.198 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.739 3.470 -2.511 1.00 0.80 H new ATOM 487 N PHE A 35 6.964 4.274 0.561 1.00 0.52 N ATOM 488 CA PHE A 35 7.111 3.851 1.946 1.00 0.45 C ATOM 489 C PHE A 35 5.778 3.866 2.688 1.00 0.45 C ATOM 490 O PHE A 35 5.542 3.042 3.573 1.00 0.65 O ATOM 491 CB PHE A 35 8.108 4.747 2.691 1.00 0.53 C ATOM 492 CG PHE A 35 9.526 4.639 2.208 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.025 5.532 1.273 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.363 3.650 2.696 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.332 5.439 0.836 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.670 3.553 2.262 1.00 0.94 C ATOM 497 CZ PHE A 35 12.155 4.448 1.329 1.00 0.98 C ATOM 0 H PHE A 35 6.668 5.243 0.441 1.00 0.52 H new ATOM 0 HA PHE A 35 7.486 2.828 1.922 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.784 5.784 2.599 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.079 4.497 3.752 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.385 6.309 0.882 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.989 2.946 3.425 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.709 6.142 0.108 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.313 2.778 2.652 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.176 4.372 0.986 1.00 0.98 H new ATOM 507 N VAL A 36 4.911 4.803 2.342 1.00 0.41 N ATOM 508 CA VAL A 36 3.655 4.961 3.059 1.00 0.49 C ATOM 509 C VAL A 36 2.500 4.342 2.288 1.00 0.47 C ATOM 510 O VAL A 36 2.117 4.828 1.224 1.00 0.51 O ATOM 511 CB VAL A 36 3.350 6.446 3.347 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.014 6.600 4.061 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.469 7.068 4.170 1.00 0.73 C ATOM 0 H VAL A 36 5.051 5.461 1.576 1.00 0.41 H new ATOM 0 HA VAL A 36 3.765 4.439 4.010 1.00 0.49 H new ATOM 0 HB VAL A 36 3.286 6.970 2.394 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.823 7.656 4.252 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.218 6.195 3.436 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.043 6.059 5.007 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.239 8.115 4.365 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.564 6.536 5.116 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.407 6.999 3.619 1.00 0.73 H new ATOM 523 N CYS A 37 1.963 3.259 2.825 1.00 0.51 N ATOM 524 CA CYS A 37 0.798 2.610 2.246 1.00 0.56 C ATOM 525 C CYS A 37 -0.437 3.463 2.495 1.00 0.48 C ATOM 526 O CYS A 37 -0.993 3.461 3.597 1.00 0.62 O ATOM 527 CB CYS A 37 0.618 1.211 2.855 1.00 0.70 C ATOM 528 SG CYS A 37 -0.888 0.323 2.327 1.00 1.48 S ATOM 0 H CYS A 37 2.319 2.808 3.668 1.00 0.51 H new ATOM 0 HA CYS A 37 0.941 2.502 1.171 1.00 0.56 H new ATOM 0 HB2 CYS A 37 1.487 0.605 2.598 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.604 1.304 3.941 1.00 0.70 H new ATOM 533 N LYS A 38 -0.841 4.223 1.488 1.00 0.40 N ATOM 534 CA LYS A 38 -2.014 5.065 1.611 1.00 0.39 C ATOM 535 C LYS A 38 -3.180 4.429 0.895 1.00 0.35 C ATOM 536 O LYS A 38 -3.015 3.813 -0.155 1.00 0.47 O ATOM 537 CB LYS A 38 -1.780 6.455 1.036 1.00 0.53 C ATOM 538 CG LYS A 38 -2.790 7.471 1.550 1.00 0.73 C ATOM 539 CD LYS A 38 -2.629 8.836 0.900 1.00 1.16 C ATOM 540 CE LYS A 38 -3.017 8.815 -0.569 1.00 1.28 C ATOM 541 NZ LYS A 38 -4.444 8.433 -0.774 1.00 1.56 N ATOM 0 H LYS A 38 -0.374 4.272 0.582 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.230 5.167 2.675 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.773 6.786 1.291 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.835 6.410 -0.052 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.798 7.101 1.365 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.681 7.572 2.630 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.245 9.564 1.428 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -1.594 9.164 0.997 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -2.841 9.799 -1.003 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -2.375 8.113 -1.102 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -4.661 8.433 -1.791 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -4.608 7.483 -0.385 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -5.060 9.117 -0.289 1.00 1.56 H new ATOM 555 N CYS A 39 -4.354 4.619 1.445 1.00 0.28 N ATOM 556 CA CYS A 39 -5.547 3.989 0.920 1.00 0.29 C ATOM 557 C CYS A 39 -6.408 5.007 0.183 1.00 0.40 C ATOM 558 O CYS A 39 -6.159 6.216 0.260 1.00 0.59 O ATOM 559 CB CYS A 39 -6.343 3.360 2.064 1.00 0.39 C ATOM 560 SG CYS A 39 -5.360 2.274 3.152 1.00 0.54 S ATOM 0 H CYS A 39 -4.512 5.209 2.262 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.253 3.211 0.215 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.783 4.155 2.665 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.168 2.784 1.644 1.00 0.39 H new ATOM 565 N TYR A 40 -7.390 4.514 -0.551 1.00 0.39 N ATOM 566 CA TYR A 40 -8.387 5.358 -1.179 1.00 0.55 C ATOM 567 C TYR A 40 -9.728 4.643 -1.167 1.00 0.98 C ATOM 568 O TYR A 40 -10.760 5.312 -0.948 1.00 1.72 O ATOM 569 CB TYR A 40 -7.981 5.754 -2.611 1.00 0.63 C ATOM 570 CG TYR A 40 -7.817 4.602 -3.584 1.00 0.60 C ATOM 571 CD1 TYR A 40 -6.561 4.078 -3.871 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.921 4.021 -4.192 1.00 0.75 C ATOM 573 CE1 TYR A 40 -6.411 3.015 -4.737 1.00 0.74 C ATOM 574 CE2 TYR A 40 -8.781 2.957 -5.061 1.00 0.84 C ATOM 575 CZ TYR A 40 -7.508 2.522 -5.405 1.00 0.77 C ATOM 576 OH TYR A 40 -7.379 1.396 -6.198 1.00 0.92 O ATOM 577 OXT TYR A 40 -9.733 3.402 -1.321 1.00 1.48 O ATOM 0 H TYR A 40 -7.517 3.517 -0.727 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.467 6.284 -0.610 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.732 6.438 -3.007 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -7.041 6.305 -2.565 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.687 4.511 -3.407 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.907 4.408 -3.982 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -5.438 2.572 -4.890 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -9.653 2.468 -5.469 1.00 0.84 H new ATOM 0 HH TYR A 40 -8.246 1.177 -6.599 1.00 0.92 H new TER 587 TYR A 40