USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 281 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 1 GLY N :NH3+ -112:sc= 0.0554 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc= -1.11 F(o=-3.8!,f=-1.1) USER MOD Single : A 9 GLN : amide:sc= -0.894 K(o=-0.89,f=-1.5) USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= -0.0279 (180deg=-0.258) USER MOD Single : A 16 HIS : no HD1:sc= -0.781 K(o=-0.78,f=-1.7!) USER MOD Single : A 17 ASN : amide:sc= -0.388 K(o=-0.39,f=-1.3!) USER MOD Single : A 18 HIS : no HD1:sc= -2.6 X(o=-2.6,f=-2.2) USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -1.32 (180deg=-3.09!) USER MOD Single : A 21 SER OG : rot 73:sc= 0.0289 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+ 167:sc= 0 (180deg=-0.0806) USER MOD Single : A 29 TYR OH : rot 150:sc= -0.507 USER MOD Single : A 32 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0134) USER MOD Single : A 38 LYS NZ :NH3+ -174:sc= 1 (180deg=0.951) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.255 -3.199 8.273 1.00 1.75 N ATOM 2 CA GLY A 1 4.036 -3.124 6.811 1.00 0.95 C ATOM 3 C GLY A 1 2.782 -3.853 6.389 1.00 1.06 C ATOM 4 O GLY A 1 2.307 -4.737 7.100 1.00 2.12 O ATOM 0 H1 GLY A 1 4.132 -2.255 8.691 1.00 1.75 H new ATOM 0 H2 GLY A 1 3.568 -3.856 8.694 1.00 1.75 H new ATOM 0 H3 GLY A 1 5.220 -3.539 8.463 1.00 1.75 H new ATOM 0 HA2 GLY A 1 3.968 -2.079 6.508 1.00 0.95 H new ATOM 0 HA3 GLY A 1 4.895 -3.551 6.293 1.00 0.95 H new ATOM 10 N PHE A 2 2.244 -3.490 5.234 1.00 0.58 N ATOM 11 CA PHE A 2 1.005 -4.086 4.755 1.00 0.59 C ATOM 12 C PHE A 2 1.127 -4.515 3.299 1.00 0.60 C ATOM 13 O PHE A 2 0.129 -4.796 2.641 1.00 0.84 O ATOM 14 CB PHE A 2 -0.151 -3.099 4.903 1.00 0.66 C ATOM 15 CG PHE A 2 -0.411 -2.677 6.320 1.00 0.74 C ATOM 16 CD1 PHE A 2 0.120 -1.497 6.808 1.00 0.78 C ATOM 17 CD2 PHE A 2 -1.175 -3.464 7.164 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.107 -1.106 8.111 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.408 -3.079 8.470 1.00 1.01 C ATOM 20 CZ PHE A 2 -0.910 -1.896 8.937 1.00 0.99 C ATOM 0 H PHE A 2 2.644 -2.788 4.612 1.00 0.58 H new ATOM 0 HA PHE A 2 0.806 -4.970 5.361 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.061 -2.214 4.303 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -1.056 -3.550 4.497 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.720 -0.874 6.161 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -1.594 -4.390 6.797 1.00 0.89 H new ATOM 0 HE1 PHE A 2 0.333 -0.195 8.490 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -1.986 -3.715 9.124 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.136 -1.572 9.942 1.00 0.99 H new ATOM 30 N GLY A 3 2.349 -4.565 2.798 1.00 0.67 N ATOM 31 CA GLY A 3 2.553 -4.972 1.426 1.00 0.77 C ATOM 32 C GLY A 3 3.860 -4.474 0.856 1.00 0.66 C ATOM 33 O GLY A 3 4.700 -5.269 0.442 1.00 0.89 O ATOM 0 H GLY A 3 3.199 -4.333 3.312 1.00 0.67 H new ATOM 0 HA2 GLY A 3 2.527 -6.060 1.367 1.00 0.77 H new ATOM 0 HA3 GLY A 3 1.730 -4.600 0.815 1.00 0.77 H new ATOM 37 N CYS A 4 4.029 -3.160 0.838 1.00 0.59 N ATOM 38 CA CYS A 4 5.215 -2.544 0.283 1.00 0.61 C ATOM 39 C CYS A 4 6.476 -3.060 0.976 1.00 0.69 C ATOM 40 O CYS A 4 7.315 -3.695 0.339 1.00 1.67 O ATOM 41 CB CYS A 4 5.098 -1.033 0.431 1.00 0.67 C ATOM 42 SG CYS A 4 3.557 -0.330 -0.244 1.00 1.06 S ATOM 0 H CYS A 4 3.348 -2.497 1.207 1.00 0.59 H new ATOM 0 HA CYS A 4 5.296 -2.803 -0.773 1.00 0.61 H new ATOM 0 HB2 CYS A 4 5.168 -0.777 1.488 1.00 0.67 H new ATOM 0 HB3 CYS A 4 5.946 -0.564 -0.067 1.00 0.67 H new ATOM 47 N ASN A 5 6.596 -2.803 2.273 1.00 0.79 N ATOM 48 CA ASN A 5 7.707 -3.328 3.074 1.00 0.74 C ATOM 49 C ASN A 5 9.067 -2.909 2.523 1.00 0.83 C ATOM 50 O ASN A 5 9.989 -3.722 2.424 1.00 1.36 O ATOM 51 CB ASN A 5 7.643 -4.856 3.160 1.00 0.79 C ATOM 52 CG ASN A 5 6.669 -5.373 4.200 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.560 -4.669 5.308 1.00 1.68 O flip ATOM 54 ND2 ASN A 5 6.041 -6.415 4.017 1.00 1.09 N flip ATOM 0 H ASN A 5 5.936 -2.231 2.800 1.00 0.79 H new ATOM 0 HA ASN A 5 7.599 -2.900 4.071 1.00 0.74 H new ATOM 0 HB2 ASN A 5 7.362 -5.253 2.185 1.00 0.79 H new ATOM 0 HB3 ASN A 5 8.638 -5.239 3.386 1.00 0.79 H new ATOM 0 HD21 ASN A 5 6.153 -6.932 3.145 1.00 1.09 H new ATOM 0 HD22 ASN A 5 5.408 -6.762 4.738 1.00 1.09 H new ATOM 61 N GLY A 6 9.188 -1.645 2.165 1.00 0.55 N ATOM 62 CA GLY A 6 10.457 -1.124 1.715 1.00 0.55 C ATOM 63 C GLY A 6 10.686 -1.335 0.230 1.00 0.44 C ATOM 64 O GLY A 6 10.154 -2.278 -0.354 1.00 0.50 O ATOM 0 H GLY A 6 8.426 -0.967 2.178 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.507 -0.058 1.938 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.260 -1.604 2.274 1.00 0.55 H new ATOM 68 N PRO A 7 11.489 -0.458 -0.394 1.00 0.44 N ATOM 69 CA PRO A 7 11.822 -0.509 -1.828 1.00 0.51 C ATOM 70 C PRO A 7 12.247 -1.894 -2.320 1.00 0.58 C ATOM 71 O PRO A 7 11.999 -2.251 -3.474 1.00 0.72 O ATOM 72 CB PRO A 7 13.011 0.449 -1.966 1.00 0.58 C ATOM 73 CG PRO A 7 13.327 0.952 -0.594 1.00 0.61 C ATOM 74 CD PRO A 7 12.121 0.694 0.257 1.00 0.55 C ATOM 0 HA PRO A 7 10.946 -0.249 -2.423 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.871 -0.063 -2.397 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.765 1.275 -2.633 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.201 0.442 -0.188 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.561 2.016 -0.618 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.396 0.472 1.288 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.455 1.557 0.283 1.00 0.55 H new ATOM 82 N TRP A 8 12.894 -2.652 -1.436 1.00 0.64 N ATOM 83 CA TRP A 8 13.448 -3.968 -1.748 1.00 0.82 C ATOM 84 C TRP A 8 12.410 -4.826 -2.454 1.00 0.73 C ATOM 85 O TRP A 8 12.677 -5.436 -3.490 1.00 0.87 O ATOM 86 CB TRP A 8 13.881 -4.681 -0.461 1.00 1.03 C ATOM 87 CG TRP A 8 14.411 -3.767 0.607 1.00 1.12 C ATOM 88 CD1 TRP A 8 13.701 -2.837 1.306 1.00 1.06 C ATOM 89 CD2 TRP A 8 15.749 -3.720 1.121 1.00 1.57 C ATOM 90 NE1 TRP A 8 14.515 -2.195 2.202 1.00 1.38 N ATOM 91 CE2 TRP A 8 15.776 -2.723 2.114 1.00 1.71 C ATOM 92 CE3 TRP A 8 16.924 -4.416 0.835 1.00 1.99 C ATOM 93 CZ2 TRP A 8 16.934 -2.408 2.821 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.072 -4.104 1.538 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.069 -3.108 2.521 1.00 2.60 C ATOM 0 H TRP A 8 13.050 -2.365 -0.470 1.00 0.64 H new ATOM 0 HA TRP A 8 14.311 -3.826 -2.399 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.030 -5.232 -0.061 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.648 -5.415 -0.707 1.00 1.03 H new ATOM 0 HD1 TRP A 8 12.648 -2.635 1.173 1.00 1.06 H new ATOM 0 HE1 TRP A 8 14.229 -1.446 2.832 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.936 -5.185 0.077 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 16.935 -1.639 3.579 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 18.987 -4.638 1.325 1.00 2.50 H new ATOM 0 HH2 TRP A 8 18.982 -2.888 3.054 1.00 2.60 H new ATOM 106 N GLN A 9 11.222 -4.852 -1.880 1.00 0.64 N ATOM 107 CA GLN A 9 10.121 -5.611 -2.440 1.00 0.79 C ATOM 108 C GLN A 9 9.066 -4.674 -3.007 1.00 0.82 C ATOM 109 O GLN A 9 8.712 -4.778 -4.183 1.00 1.45 O ATOM 110 CB GLN A 9 9.515 -6.548 -1.389 1.00 1.02 C ATOM 111 CG GLN A 9 9.655 -6.065 0.050 1.00 0.92 C ATOM 112 CD GLN A 9 8.976 -6.997 1.034 1.00 1.36 C ATOM 113 OE1 GLN A 9 9.442 -7.174 2.158 1.00 1.86 O ATOM 114 NE2 GLN A 9 7.859 -7.588 0.633 1.00 2.02 N ATOM 0 H GLN A 9 10.994 -4.352 -1.020 1.00 0.64 H new ATOM 0 HA GLN A 9 10.505 -6.226 -3.254 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.457 -6.685 -1.611 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.988 -7.526 -1.478 1.00 1.02 H new ATOM 0 HG2 GLN A 9 10.712 -5.980 0.302 1.00 0.92 H new ATOM 0 HG3 GLN A 9 9.225 -5.068 0.140 1.00 0.92 H new ATOM 0 HE21 GLN A 9 7.501 -7.418 -0.307 1.00 2.02 H new ATOM 0 HE22 GLN A 9 7.357 -8.213 1.264 1.00 2.02 H new ATOM 123 N GLU A 10 8.590 -3.755 -2.170 1.00 0.51 N ATOM 124 CA GLU A 10 7.619 -2.748 -2.570 1.00 0.50 C ATOM 125 C GLU A 10 6.455 -3.376 -3.335 1.00 0.52 C ATOM 126 O GLU A 10 6.190 -3.027 -4.489 1.00 0.85 O ATOM 127 CB GLU A 10 8.307 -1.674 -3.407 1.00 0.56 C ATOM 128 CG GLU A 10 7.589 -0.342 -3.376 1.00 0.65 C ATOM 129 CD GLU A 10 8.306 0.715 -4.183 1.00 1.27 C ATOM 130 OE1 GLU A 10 8.230 0.665 -5.430 1.00 1.65 O ATOM 131 OE2 GLU A 10 8.950 1.597 -3.581 1.00 1.86 O ATOM 0 H GLU A 10 8.870 -3.690 -1.191 1.00 0.51 H new ATOM 0 HA GLU A 10 7.206 -2.286 -1.673 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.326 -1.538 -3.045 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.378 -2.017 -4.439 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.578 -0.468 -3.763 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.495 -0.006 -2.343 1.00 0.65 H new ATOM 138 N ASP A 11 5.779 -4.317 -2.690 1.00 0.55 N ATOM 139 CA ASP A 11 4.662 -5.014 -3.306 1.00 0.65 C ATOM 140 C ASP A 11 3.446 -4.099 -3.406 1.00 0.81 C ATOM 141 O ASP A 11 2.643 -3.996 -2.475 1.00 1.37 O ATOM 142 CB ASP A 11 4.318 -6.283 -2.526 1.00 0.69 C ATOM 143 CG ASP A 11 5.418 -7.326 -2.585 1.00 1.39 C ATOM 144 OD1 ASP A 11 5.522 -8.025 -3.616 1.00 2.14 O ATOM 145 OD2 ASP A 11 6.169 -7.470 -1.597 1.00 1.72 O ATOM 0 H ASP A 11 5.987 -4.615 -1.737 1.00 0.55 H new ATOM 0 HA ASP A 11 4.957 -5.304 -4.315 1.00 0.65 H new ATOM 0 HB2 ASP A 11 4.126 -6.023 -1.485 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.397 -6.710 -2.923 1.00 0.69 H new ATOM 150 N ASP A 12 3.339 -3.443 -4.556 1.00 0.69 N ATOM 151 CA ASP A 12 2.285 -2.468 -4.834 1.00 0.85 C ATOM 152 C ASP A 12 0.892 -3.064 -4.668 1.00 0.65 C ATOM 153 O ASP A 12 0.066 -2.536 -3.921 1.00 0.75 O ATOM 154 CB ASP A 12 2.452 -1.939 -6.261 1.00 1.17 C ATOM 155 CG ASP A 12 1.324 -1.024 -6.694 1.00 1.59 C ATOM 156 OD1 ASP A 12 1.392 0.189 -6.413 1.00 2.02 O ATOM 157 OD2 ASP A 12 0.371 -1.511 -7.342 1.00 2.01 O ATOM 0 H ASP A 12 3.988 -3.573 -5.332 1.00 0.69 H new ATOM 0 HA ASP A 12 2.381 -1.656 -4.113 1.00 0.85 H new ATOM 0 HB2 ASP A 12 3.397 -1.400 -6.334 1.00 1.17 H new ATOM 0 HB3 ASP A 12 2.512 -2.782 -6.949 1.00 1.17 H new ATOM 162 N LEU A 13 0.638 -4.167 -5.358 1.00 0.47 N ATOM 163 CA LEU A 13 -0.683 -4.773 -5.356 1.00 0.35 C ATOM 164 C LEU A 13 -1.037 -5.314 -3.976 1.00 0.27 C ATOM 165 O LEU A 13 -2.206 -5.347 -3.607 1.00 0.28 O ATOM 166 CB LEU A 13 -0.770 -5.892 -6.391 1.00 0.41 C ATOM 167 CG LEU A 13 -2.185 -6.417 -6.659 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.049 -5.338 -7.296 1.00 0.47 C ATOM 169 CD2 LEU A 13 -2.136 -7.653 -7.542 1.00 0.54 C ATOM 0 H LEU A 13 1.329 -4.659 -5.925 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.401 -3.996 -5.618 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.348 -5.532 -7.329 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.147 -6.723 -6.059 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.634 -6.693 -5.705 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.049 -5.732 -7.477 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.113 -4.481 -6.626 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.605 -5.027 -8.241 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -3.149 -8.012 -7.722 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.666 -7.402 -8.493 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.558 -8.432 -7.045 1.00 0.54 H new ATOM 181 N LYS A 14 -0.031 -5.732 -3.218 1.00 0.27 N ATOM 182 CA LYS A 14 -0.258 -6.220 -1.862 1.00 0.29 C ATOM 183 C LYS A 14 -0.801 -5.103 -0.981 1.00 0.29 C ATOM 184 O LYS A 14 -1.692 -5.325 -0.164 1.00 0.31 O ATOM 185 CB LYS A 14 1.035 -6.775 -1.264 1.00 0.36 C ATOM 186 CG LYS A 14 0.997 -8.273 -1.000 1.00 0.98 C ATOM 187 CD LYS A 14 -0.032 -8.634 0.063 1.00 0.82 C ATOM 188 CE LYS A 14 0.377 -8.136 1.443 1.00 1.05 C ATOM 189 NZ LYS A 14 1.612 -8.803 1.934 1.00 1.82 N ATOM 0 H LYS A 14 0.944 -5.743 -3.516 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.993 -7.024 -1.908 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.861 -6.556 -1.941 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.244 -6.256 -0.328 1.00 0.36 H new ATOM 0 HG2 LYS A 14 0.764 -8.799 -1.925 1.00 0.98 H new ATOM 0 HG3 LYS A 14 1.983 -8.611 -0.681 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.997 -8.205 -0.206 1.00 0.82 H new ATOM 0 HD3 LYS A 14 -0.160 -9.716 0.091 1.00 0.82 H new ATOM 0 HE2 LYS A 14 0.537 -7.058 1.406 1.00 1.05 H new ATOM 0 HE3 LYS A 14 -0.435 -8.314 2.148 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 1.724 -8.620 2.952 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 1.541 -9.828 1.772 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 2.436 -8.428 1.422 1.00 1.82 H new ATOM 203 N CYS A 15 -0.267 -3.901 -1.161 1.00 0.32 N ATOM 204 CA CYS A 15 -0.766 -2.735 -0.443 1.00 0.35 C ATOM 205 C CYS A 15 -2.210 -2.470 -0.854 1.00 0.27 C ATOM 206 O CYS A 15 -3.085 -2.260 -0.012 1.00 0.28 O ATOM 207 CB CYS A 15 0.108 -1.511 -0.733 1.00 0.46 C ATOM 208 SG CYS A 15 -0.420 0.010 0.121 1.00 1.33 S ATOM 0 H CYS A 15 0.508 -3.709 -1.795 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.728 -2.930 0.629 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.135 -1.737 -0.446 1.00 0.46 H new ATOM 0 HB3 CYS A 15 0.110 -1.328 -1.807 1.00 0.46 H new ATOM 213 N HIS A 16 -2.449 -2.519 -2.160 1.00 0.23 N ATOM 214 CA HIS A 16 -3.790 -2.390 -2.718 1.00 0.20 C ATOM 215 C HIS A 16 -4.729 -3.418 -2.085 1.00 0.20 C ATOM 216 O HIS A 16 -5.779 -3.067 -1.553 1.00 0.22 O ATOM 217 CB HIS A 16 -3.723 -2.578 -4.242 1.00 0.25 C ATOM 218 CG HIS A 16 -5.046 -2.511 -4.948 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.538 -1.361 -5.520 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.974 -3.469 -5.186 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.709 -1.610 -6.072 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.997 -2.882 -5.887 1.00 0.37 N ATOM 0 H HIS A 16 -1.719 -2.649 -2.861 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.183 -1.397 -2.499 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.067 -1.814 -4.659 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.263 -3.543 -4.454 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.919 -4.503 -4.880 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.328 -0.892 -6.589 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.842 -3.353 -6.211 1.00 0.37 H new ATOM 231 N ASN A 17 -4.319 -4.677 -2.145 1.00 0.21 N ATOM 232 CA ASN A 17 -5.096 -5.800 -1.621 1.00 0.25 C ATOM 233 C ASN A 17 -5.347 -5.686 -0.119 1.00 0.25 C ATOM 234 O ASN A 17 -6.376 -6.149 0.375 1.00 0.31 O ATOM 235 CB ASN A 17 -4.388 -7.120 -1.940 1.00 0.30 C ATOM 236 CG ASN A 17 -4.530 -7.518 -3.393 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.520 -7.189 -4.048 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.541 -8.225 -3.912 1.00 0.42 N ATOM 0 H ASN A 17 -3.430 -4.954 -2.562 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.070 -5.777 -2.111 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.330 -7.030 -1.693 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.796 -7.909 -1.309 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.581 -8.518 -4.888 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.738 -8.478 -3.336 1.00 0.42 H new ATOM 245 N HIS A 18 -4.418 -5.080 0.610 1.00 0.24 N ATOM 246 CA HIS A 18 -4.615 -4.840 2.034 1.00 0.27 C ATOM 247 C HIS A 18 -5.805 -3.913 2.246 1.00 0.24 C ATOM 248 O HIS A 18 -6.690 -4.191 3.054 1.00 0.32 O ATOM 249 CB HIS A 18 -3.346 -4.241 2.663 1.00 0.31 C ATOM 250 CG HIS A 18 -3.602 -3.425 3.899 1.00 0.35 C ATOM 251 ND1 HIS A 18 -4.122 -3.945 5.065 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.428 -2.103 4.126 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.257 -2.978 5.954 1.00 0.46 C ATOM 254 NE2 HIS A 18 -3.841 -1.850 5.411 1.00 0.43 N ATOM 0 H HIS A 18 -3.527 -4.748 0.242 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.820 -5.792 2.524 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.659 -5.050 2.910 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.847 -3.614 1.923 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.037 -1.380 3.426 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.643 -3.091 6.956 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -3.828 -0.939 5.870 1.00 0.43 H new ATOM 263 N CYS A 19 -5.821 -2.821 1.502 1.00 0.17 N ATOM 264 CA CYS A 19 -6.874 -1.830 1.624 1.00 0.18 C ATOM 265 C CYS A 19 -8.207 -2.394 1.142 1.00 0.17 C ATOM 266 O CYS A 19 -9.270 -1.942 1.559 1.00 0.23 O ATOM 267 CB CYS A 19 -6.501 -0.580 0.833 1.00 0.21 C ATOM 268 SG CYS A 19 -4.844 0.063 1.234 1.00 0.43 S ATOM 0 H CYS A 19 -5.112 -2.598 0.803 1.00 0.17 H new ATOM 0 HA CYS A 19 -6.984 -1.563 2.675 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.547 -0.806 -0.232 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.241 0.197 1.026 1.00 0.21 H new ATOM 273 N LYS A 20 -8.143 -3.408 0.282 1.00 0.22 N ATOM 274 CA LYS A 20 -9.346 -4.061 -0.223 1.00 0.30 C ATOM 275 C LYS A 20 -10.073 -4.785 0.903 1.00 0.32 C ATOM 276 O LYS A 20 -11.279 -5.029 0.834 1.00 0.42 O ATOM 277 CB LYS A 20 -8.999 -5.065 -1.321 1.00 0.43 C ATOM 278 CG LYS A 20 -8.205 -4.472 -2.465 1.00 0.58 C ATOM 279 CD LYS A 20 -8.999 -3.477 -3.295 1.00 0.37 C ATOM 280 CE LYS A 20 -9.928 -4.159 -4.296 1.00 0.41 C ATOM 281 NZ LYS A 20 -11.071 -4.862 -3.650 1.00 0.98 N ATOM 0 H LYS A 20 -7.271 -3.794 -0.079 1.00 0.22 H new ATOM 0 HA LYS A 20 -9.994 -3.288 -0.637 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.430 -5.885 -0.883 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -9.922 -5.492 -1.715 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.320 -3.977 -2.066 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.856 -5.277 -3.112 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.588 -2.844 -2.631 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.310 -2.824 -3.831 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.314 -3.413 -4.990 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.355 -4.875 -4.884 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.878 -4.888 -4.305 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.790 -5.834 -3.409 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.345 -4.356 -2.783 1.00 0.98 H new ATOM 295 N SER A 21 -9.322 -5.125 1.942 1.00 0.33 N ATOM 296 CA SER A 21 -9.865 -5.843 3.082 1.00 0.44 C ATOM 297 C SER A 21 -10.367 -4.868 4.146 1.00 0.40 C ATOM 298 O SER A 21 -10.815 -5.277 5.219 1.00 0.50 O ATOM 299 CB SER A 21 -8.791 -6.759 3.670 1.00 0.57 C ATOM 300 OG SER A 21 -8.212 -7.574 2.662 1.00 1.35 O ATOM 0 H SER A 21 -8.327 -4.912 2.016 1.00 0.33 H new ATOM 0 HA SER A 21 -10.710 -6.445 2.748 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.016 -6.158 4.147 1.00 0.57 H new ATOM 0 HB3 SER A 21 -9.229 -7.388 4.445 1.00 0.57 H new ATOM 0 HG SER A 21 -7.629 -7.028 2.095 1.00 1.35 H new ATOM 306 N ILE A 22 -10.278 -3.578 3.851 1.00 0.31 N ATOM 307 CA ILE A 22 -10.746 -2.558 4.770 1.00 0.32 C ATOM 308 C ILE A 22 -12.012 -1.899 4.239 1.00 0.32 C ATOM 309 O ILE A 22 -12.091 -1.569 3.054 1.00 0.36 O ATOM 310 CB ILE A 22 -9.680 -1.477 5.018 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.324 -2.107 5.322 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.098 -0.573 6.167 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.233 -1.092 5.546 1.00 0.41 C ATOM 0 H ILE A 22 -9.886 -3.217 2.982 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.958 -3.056 5.716 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.589 -0.881 4.110 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.413 -2.736 6.208 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.040 -2.759 4.496 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.333 0.186 6.329 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.044 -0.089 5.924 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.217 -1.167 7.073 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.295 -1.606 5.757 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.117 -0.479 4.652 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.496 -0.456 6.391 1.00 0.41 H new ATOM 325 N LYS A 23 -12.957 -1.692 5.159 1.00 0.36 N ATOM 326 CA LYS A 23 -14.312 -1.162 4.896 1.00 0.40 C ATOM 327 C LYS A 23 -14.651 -0.955 3.417 1.00 0.40 C ATOM 328 O LYS A 23 -15.046 -1.894 2.726 1.00 0.46 O ATOM 329 CB LYS A 23 -14.538 0.135 5.680 1.00 0.44 C ATOM 330 CG LYS A 23 -13.279 0.960 5.881 1.00 0.47 C ATOM 331 CD LYS A 23 -13.518 2.154 6.785 1.00 0.64 C ATOM 332 CE LYS A 23 -13.862 1.723 8.203 1.00 1.04 C ATOM 333 NZ LYS A 23 -14.034 2.887 9.110 1.00 1.92 N ATOM 0 H LYS A 23 -12.801 -1.894 6.147 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.995 -1.939 5.240 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.278 0.741 5.156 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.960 -0.110 6.655 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.499 0.331 6.310 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.914 1.305 4.914 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.628 2.783 6.801 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -14.329 2.760 6.381 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.779 1.134 8.191 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -13.073 1.077 8.587 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -14.267 2.551 10.066 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -13.151 3.436 9.142 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -14.804 3.491 8.758 1.00 1.92 H new ATOM 347 N GLY A 24 -14.488 0.273 2.935 1.00 0.41 N ATOM 348 CA GLY A 24 -14.817 0.580 1.558 1.00 0.50 C ATOM 349 C GLY A 24 -13.664 1.228 0.831 1.00 0.39 C ATOM 350 O GLY A 24 -13.861 2.037 -0.079 1.00 0.43 O ATOM 0 H GLY A 24 -14.133 1.061 3.476 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.103 -0.336 1.041 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.681 1.244 1.531 1.00 0.50 H new ATOM 354 N TYR A 25 -12.453 0.891 1.246 1.00 0.31 N ATOM 355 CA TYR A 25 -11.258 1.407 0.591 1.00 0.28 C ATOM 356 C TYR A 25 -11.129 0.823 -0.809 1.00 0.30 C ATOM 357 O TYR A 25 -11.218 -0.390 -1.006 1.00 0.43 O ATOM 358 CB TYR A 25 -10.005 1.091 1.406 1.00 0.30 C ATOM 359 CG TYR A 25 -9.932 1.789 2.749 1.00 0.33 C ATOM 360 CD1 TYR A 25 -10.923 2.683 3.124 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.886 1.560 3.637 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.881 3.329 4.342 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.837 2.204 4.859 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.763 3.055 5.218 1.00 0.46 C ATOM 365 OH TYR A 25 -9.790 3.729 6.421 1.00 0.54 O ATOM 0 H TYR A 25 -12.270 0.265 2.030 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.355 2.490 0.518 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -9.955 0.014 1.568 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.128 1.366 0.820 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.744 2.877 2.449 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.101 0.869 3.368 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.660 4.019 4.633 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -8.017 2.000 5.531 1.00 0.53 H new ATOM 0 HH TYR A 25 -9.002 3.486 6.950 1.00 0.54 H new ATOM 375 N LYS A 26 -10.913 1.704 -1.772 1.00 0.24 N ATOM 376 CA LYS A 26 -10.871 1.335 -3.176 1.00 0.28 C ATOM 377 C LYS A 26 -9.560 0.646 -3.524 1.00 0.25 C ATOM 378 O LYS A 26 -9.536 -0.343 -4.258 1.00 0.29 O ATOM 379 CB LYS A 26 -11.054 2.591 -4.026 1.00 0.34 C ATOM 380 CG LYS A 26 -10.750 2.406 -5.499 1.00 0.45 C ATOM 381 CD LYS A 26 -11.066 3.668 -6.284 1.00 0.69 C ATOM 382 CE LYS A 26 -10.376 3.672 -7.635 1.00 1.03 C ATOM 383 NZ LYS A 26 -10.672 2.443 -8.420 1.00 1.74 N ATOM 0 H LYS A 26 -10.761 2.698 -1.601 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.677 0.630 -3.381 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.082 2.938 -3.921 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.411 3.378 -3.632 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.699 2.148 -5.627 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.333 1.573 -5.892 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -12.144 3.749 -6.425 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -10.752 4.541 -5.712 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.693 4.548 -8.201 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -9.299 3.759 -7.491 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.370 2.580 -9.406 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -10.159 1.637 -8.009 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -11.694 2.252 -8.394 1.00 1.74 H new ATOM 397 N GLY A 27 -8.469 1.171 -2.998 1.00 0.23 N ATOM 398 CA GLY A 27 -7.177 0.593 -3.270 1.00 0.25 C ATOM 399 C GLY A 27 -6.118 1.098 -2.324 1.00 0.22 C ATOM 400 O GLY A 27 -6.423 1.832 -1.382 1.00 0.23 O ATOM 0 H GLY A 27 -8.456 1.988 -2.387 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.243 -0.492 -3.193 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.886 0.823 -4.295 1.00 0.25 H new ATOM 404 N GLY A 28 -4.879 0.716 -2.584 1.00 0.22 N ATOM 405 CA GLY A 28 -3.780 1.123 -1.736 1.00 0.23 C ATOM 406 C GLY A 28 -2.491 1.261 -2.512 1.00 0.26 C ATOM 407 O GLY A 28 -2.301 0.595 -3.533 1.00 0.35 O ATOM 0 H GLY A 28 -4.613 0.127 -3.373 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.021 2.074 -1.261 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.647 0.392 -0.938 1.00 0.23 H new ATOM 411 N TYR A 29 -1.608 2.120 -2.033 1.00 0.30 N ATOM 412 CA TYR A 29 -0.346 2.379 -2.701 1.00 0.34 C ATOM 413 C TYR A 29 0.711 2.799 -1.693 1.00 0.31 C ATOM 414 O TYR A 29 0.392 3.319 -0.620 1.00 0.33 O ATOM 415 CB TYR A 29 -0.519 3.477 -3.757 1.00 0.39 C ATOM 416 CG TYR A 29 -0.861 4.838 -3.186 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.076 5.863 -3.180 1.00 0.75 C ATOM 418 CD2 TYR A 29 -2.117 5.097 -2.655 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.231 7.106 -2.663 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.431 6.336 -2.136 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.486 7.337 -2.143 1.00 0.69 C ATOM 422 OH TYR A 29 -1.798 8.575 -1.626 1.00 0.83 O ATOM 0 H TYR A 29 -1.745 2.654 -1.175 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.022 1.461 -3.191 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.402 3.558 -4.335 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.305 3.178 -4.451 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.061 5.685 -3.586 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.862 4.315 -2.648 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.509 7.893 -2.666 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.413 6.520 -1.726 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.756 8.747 -1.744 1.00 0.83 H new ATOM 432 N CYS A 30 1.966 2.572 -2.039 1.00 0.32 N ATOM 433 CA CYS A 30 3.072 2.996 -1.203 1.00 0.31 C ATOM 434 C CYS A 30 3.245 4.500 -1.344 1.00 0.28 C ATOM 435 O CYS A 30 3.685 4.990 -2.383 1.00 0.37 O ATOM 436 CB CYS A 30 4.357 2.277 -1.610 1.00 0.40 C ATOM 437 SG CYS A 30 4.131 0.508 -2.003 1.00 0.58 S ATOM 0 H CYS A 30 2.244 2.095 -2.897 1.00 0.32 H new ATOM 0 HA CYS A 30 2.859 2.745 -0.164 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.782 2.780 -2.479 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.083 2.369 -0.802 1.00 0.40 H new ATOM 442 N ALA A 31 2.896 5.232 -0.296 1.00 0.28 N ATOM 443 CA ALA A 31 2.817 6.681 -0.380 1.00 0.31 C ATOM 444 C ALA A 31 4.193 7.327 -0.436 1.00 0.33 C ATOM 445 O ALA A 31 4.446 8.188 -1.273 1.00 0.42 O ATOM 446 CB ALA A 31 2.027 7.233 0.789 1.00 0.34 C ATOM 0 H ALA A 31 2.664 4.847 0.619 1.00 0.28 H new ATOM 0 HA ALA A 31 2.304 6.925 -1.310 1.00 0.31 H new ATOM 0 HB1 ALA A 31 1.976 8.319 0.713 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.018 6.820 0.774 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.518 6.957 1.722 1.00 0.34 H new ATOM 452 N LYS A 32 5.080 6.907 0.454 1.00 0.34 N ATOM 453 CA LYS A 32 6.394 7.523 0.555 1.00 0.41 C ATOM 454 C LYS A 32 7.501 6.484 0.665 1.00 0.48 C ATOM 455 O LYS A 32 7.931 6.129 1.763 1.00 0.64 O ATOM 456 CB LYS A 32 6.455 8.471 1.758 1.00 0.59 C ATOM 457 CG LYS A 32 5.710 9.786 1.561 1.00 0.92 C ATOM 458 CD LYS A 32 6.332 10.620 0.450 1.00 1.32 C ATOM 459 CE LYS A 32 5.796 12.046 0.444 1.00 2.16 C ATOM 460 NZ LYS A 32 4.328 12.101 0.217 1.00 2.82 N ATOM 0 H LYS A 32 4.915 6.146 1.113 1.00 0.34 H new ATOM 0 HA LYS A 32 6.553 8.091 -0.362 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.043 7.961 2.629 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.499 8.689 1.981 1.00 0.59 H new ATOM 0 HG2 LYS A 32 4.666 9.582 1.323 1.00 0.92 H new ATOM 0 HG3 LYS A 32 5.719 10.353 2.492 1.00 0.92 H new ATOM 0 HD2 LYS A 32 7.415 10.639 0.573 1.00 1.32 H new ATOM 0 HD3 LYS A 32 6.129 10.152 -0.513 1.00 1.32 H new ATOM 0 HE2 LYS A 32 6.031 12.523 1.395 1.00 2.16 H new ATOM 0 HE3 LYS A 32 6.302 12.618 -0.334 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 4.026 13.093 0.137 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 4.093 11.596 -0.661 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 3.836 11.653 1.016 1.00 2.82 H new ATOM 474 N GLY A 33 7.918 5.962 -0.475 1.00 0.61 N ATOM 475 CA GLY A 33 9.157 5.210 -0.533 1.00 0.86 C ATOM 476 C GLY A 33 8.997 3.741 -0.207 1.00 0.91 C ATOM 477 O GLY A 33 9.921 3.116 0.312 1.00 1.69 O ATOM 0 H GLY A 33 7.423 6.044 -1.363 1.00 0.61 H new ATOM 0 HA2 GLY A 33 9.583 5.306 -1.532 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.871 5.651 0.162 1.00 0.86 H new ATOM 481 N GLY A 34 7.834 3.185 -0.506 1.00 0.50 N ATOM 482 CA GLY A 34 7.609 1.770 -0.265 1.00 0.52 C ATOM 483 C GLY A 34 7.440 1.438 1.207 1.00 0.55 C ATOM 484 O GLY A 34 7.425 0.273 1.587 1.00 0.89 O ATOM 0 H GLY A 34 7.042 3.684 -0.910 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.719 1.452 -0.808 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.448 1.201 -0.666 1.00 0.52 H new ATOM 488 N PHE A 35 7.316 2.455 2.040 1.00 0.52 N ATOM 489 CA PHE A 35 7.155 2.245 3.471 1.00 0.61 C ATOM 490 C PHE A 35 5.685 2.237 3.868 1.00 0.63 C ATOM 491 O PHE A 35 5.161 1.223 4.325 1.00 1.09 O ATOM 492 CB PHE A 35 7.900 3.328 4.253 1.00 0.65 C ATOM 493 CG PHE A 35 9.383 3.105 4.320 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.237 3.742 3.433 1.00 0.72 C ATOM 495 CD2 PHE A 35 9.924 2.254 5.270 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.601 3.533 3.493 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.289 2.043 5.335 1.00 1.03 C ATOM 498 CZ PHE A 35 12.127 2.684 4.445 1.00 0.93 C ATOM 0 H PHE A 35 7.323 3.434 1.753 1.00 0.52 H new ATOM 0 HA PHE A 35 7.578 1.270 3.714 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.707 4.296 3.791 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.501 3.373 5.266 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.831 4.409 2.687 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.272 1.750 5.968 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.256 4.034 2.795 1.00 0.83 H new ATOM 0 HE2 PHE A 35 11.699 1.378 6.081 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.194 2.521 4.494 1.00 0.93 H new ATOM 508 N VAL A 36 5.024 3.364 3.677 1.00 0.40 N ATOM 509 CA VAL A 36 3.650 3.527 4.123 1.00 0.41 C ATOM 510 C VAL A 36 2.654 3.052 3.070 1.00 0.40 C ATOM 511 O VAL A 36 2.738 3.424 1.896 1.00 0.52 O ATOM 512 CB VAL A 36 3.370 4.995 4.514 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.003 5.944 3.515 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.875 5.263 4.640 1.00 0.79 C ATOM 0 H VAL A 36 5.417 4.184 3.214 1.00 0.40 H new ATOM 0 HA VAL A 36 3.518 2.902 5.006 1.00 0.41 H new ATOM 0 HB VAL A 36 3.820 5.170 5.491 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.794 6.973 3.808 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.081 5.784 3.494 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.589 5.758 2.524 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.714 6.305 4.916 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.387 5.061 3.686 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.453 4.615 5.408 1.00 0.79 H new ATOM 524 N CYS A 37 1.719 2.224 3.512 1.00 0.37 N ATOM 525 CA CYS A 37 0.668 1.691 2.666 1.00 0.39 C ATOM 526 C CYS A 37 -0.591 2.530 2.843 1.00 0.36 C ATOM 527 O CYS A 37 -1.376 2.318 3.772 1.00 0.44 O ATOM 528 CB CYS A 37 0.397 0.226 3.034 1.00 0.49 C ATOM 529 SG CYS A 37 -0.858 -0.600 2.005 1.00 1.27 S ATOM 0 H CYS A 37 1.670 1.902 4.478 1.00 0.37 H new ATOM 0 HA CYS A 37 0.978 1.731 1.622 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.331 -0.331 2.960 1.00 0.49 H new ATOM 0 HB3 CYS A 37 0.080 0.180 4.076 1.00 0.49 H new ATOM 534 N LYS A 38 -0.751 3.513 1.976 1.00 0.32 N ATOM 535 CA LYS A 38 -1.870 4.433 2.057 1.00 0.34 C ATOM 536 C LYS A 38 -3.030 3.928 1.207 1.00 0.31 C ATOM 537 O LYS A 38 -2.829 3.383 0.125 1.00 0.40 O ATOM 538 CB LYS A 38 -1.424 5.826 1.601 1.00 0.41 C ATOM 539 CG LYS A 38 -2.369 6.949 1.980 1.00 0.61 C ATOM 540 CD LYS A 38 -3.416 7.165 0.915 1.00 0.83 C ATOM 541 CE LYS A 38 -4.344 8.318 1.253 1.00 0.71 C ATOM 542 NZ LYS A 38 -5.138 8.050 2.479 1.00 1.49 N ATOM 0 H LYS A 38 -0.114 3.695 1.201 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.212 4.497 3.090 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.443 6.036 2.027 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.306 5.818 0.517 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -2.854 6.715 2.928 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -1.803 7.869 2.129 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -2.927 7.361 -0.039 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -4.001 6.253 0.792 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -3.758 9.227 1.392 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -5.019 8.498 0.416 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -5.830 8.814 2.618 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -5.638 7.144 2.377 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -4.503 8.004 3.301 1.00 1.49 H new ATOM 556 N CYS A 39 -4.237 4.130 1.702 1.00 0.27 N ATOM 557 CA CYS A 39 -5.434 3.629 1.039 1.00 0.23 C ATOM 558 C CYS A 39 -6.348 4.783 0.644 1.00 0.29 C ATOM 559 O CYS A 39 -6.309 5.850 1.258 1.00 0.36 O ATOM 560 CB CYS A 39 -6.194 2.679 1.964 1.00 0.21 C ATOM 561 SG CYS A 39 -5.171 1.384 2.736 1.00 0.32 S ATOM 0 H CYS A 39 -4.418 4.640 2.566 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.125 3.092 0.142 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.670 3.264 2.751 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -6.992 2.201 1.395 1.00 0.21 H new ATOM 566 N TYR A 40 -7.167 4.568 -0.374 1.00 0.30 N ATOM 567 CA TYR A 40 -8.112 5.578 -0.814 1.00 0.39 C ATOM 568 C TYR A 40 -9.506 4.978 -0.931 1.00 0.44 C ATOM 569 O TYR A 40 -10.345 5.250 -0.047 1.00 1.15 O ATOM 570 CB TYR A 40 -7.662 6.227 -2.139 1.00 0.46 C ATOM 571 CG TYR A 40 -7.096 5.266 -3.172 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.764 4.868 -3.117 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.882 4.767 -4.211 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.235 4.005 -4.056 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.356 3.903 -5.149 1.00 0.49 C ATOM 576 CZ TYR A 40 -6.034 3.525 -5.068 1.00 0.51 C ATOM 577 OH TYR A 40 -5.510 2.662 -6.003 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.751 4.210 -1.875 1.00 1.15 O ATOM 0 H TYR A 40 -7.195 3.701 -0.911 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.144 6.370 -0.066 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.514 6.746 -2.578 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.908 6.982 -1.917 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -5.132 5.241 -2.325 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.919 5.062 -4.282 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.198 3.708 -3.996 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.979 3.524 -5.945 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.206 2.417 -6.648 1.00 0.58 H new TER 588 TYR A 40