USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 622 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 7 LYS NZ :NH3+ 144:sc= 0.121 (180deg=-0.113) USER MOD Set 1.2: A 42 GLN : amide:sc= -0.65 K(o=0.095,f=-1.9!) USER MOD Set 1.3: A 44 THR OG1 : rot 160:sc= 0.625 USER MOD Set 2.1: A 29 SER OG : rot -98:sc= 0.439 USER MOD Set 2.2: A 31 GLN : amide:sc= 0.411 K(o=0.85,f=0) USER MOD Single : A 3 GLN :FLIP amide:sc= -0.385 F(o=-1.1,f=-0.38) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.997 F(o=-2!,f=-1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.153 USER MOD Single : A 12 ASN :FLIP amide:sc= -1.33 F(o=-2.2!,f=-1.3) USER MOD Single : A 32 TYR OH : rot 15:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= -0.0301 F(o=-1.8!,f=-0.03) USER MOD Single : A 47 SER OG : rot 160:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0481 X(o=-0.048,f=-0.45) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 170:sc= 0.185 (180deg=-0.0892) USER MOD Single : A 66 ASN : amide:sc= -0.506 X(o=-0.51,f=-0.094) USER MOD Single : A 72 THR OG1 : rot 38:sc= 0.155 USER MOD Single : A 74 THR OG1 : rot -27:sc= 0.294 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 3 0.866 7.476 -13.901 1.00 11.44 N ATOM 28 CA GLN A 3 0.211 6.505 -13.011 1.00 33.12 C ATOM 29 C GLN A 3 0.927 6.493 -11.649 1.00 74.23 C ATOM 30 O GLN A 3 2.145 6.400 -11.590 1.00 13.23 O ATOM 31 CB GLN A 3 0.252 5.082 -13.637 1.00 44.43 C ATOM 32 CG GLN A 3 -0.376 3.979 -12.751 1.00 21.21 C ATOM 33 CD GLN A 3 -0.296 2.578 -13.357 1.00 72.31 C ATOM 34 OE1 GLN A 3 -0.177 1.572 -12.511 1.00 64.11 O flip ATOM 35 NE2 GLN A 3 -0.339 2.403 -14.573 1.00 34.14 N flip ATOM 0 HA GLN A 3 -0.830 6.797 -12.875 1.00 33.12 H new ATOM 0 HB2 GLN A 3 -0.269 5.104 -14.594 1.00 44.43 H new ATOM 0 HB3 GLN A 3 1.289 4.819 -13.844 1.00 44.43 H new ATOM 0 HG2 GLN A 3 0.125 3.975 -11.783 1.00 21.21 H new ATOM 0 HG3 GLN A 3 -1.422 4.226 -12.567 1.00 21.21 H new ATOM 0 HE21 GLN A 3 -0.431 3.202 -15.200 1.00 34.14 H new ATOM 0 HE22 GLN A 3 -0.282 1.459 -14.955 1.00 34.14 H new ATOM 44 N TRP A 4 0.158 6.565 -10.566 1.00 21.44 N ATOM 45 CA TRP A 4 0.704 6.563 -9.202 1.00 42.21 C ATOM 46 C TRP A 4 0.864 5.116 -8.707 1.00 41.42 C ATOM 47 O TRP A 4 0.029 4.249 -9.015 1.00 61.43 O ATOM 48 CB TRP A 4 -0.232 7.352 -8.277 1.00 51.25 C ATOM 49 CG TRP A 4 -0.520 8.762 -8.744 1.00 45.31 C ATOM 50 CD1 TRP A 4 0.160 9.892 -8.409 1.00 62.44 C ATOM 51 CD2 TRP A 4 -1.564 9.183 -9.640 1.00 53.51 C ATOM 52 NE1 TRP A 4 -0.370 10.977 -9.048 1.00 1.42 N ATOM 53 CE2 TRP A 4 -1.429 10.572 -9.806 1.00 30.33 C ATOM 54 CE3 TRP A 4 -2.588 8.520 -10.320 1.00 73.05 C ATOM 55 CZ2 TRP A 4 -2.279 11.308 -10.618 1.00 53.35 C ATOM 56 CZ3 TRP A 4 -3.435 9.254 -11.123 1.00 22.53 C ATOM 57 CH2 TRP A 4 -3.271 10.635 -11.269 1.00 74.14 C ATOM 0 H TRP A 4 -0.859 6.626 -10.603 1.00 21.44 H new ATOM 0 HA TRP A 4 1.685 7.038 -9.198 1.00 42.21 H new ATOM 0 HB2 TRP A 4 -1.174 6.812 -8.185 1.00 51.25 H new ATOM 0 HB3 TRP A 4 0.210 7.394 -7.281 1.00 51.25 H new ATOM 0 HD1 TRP A 4 1.001 9.926 -7.732 1.00 62.44 H new ATOM 0 HE1 TRP A 4 -0.029 11.935 -8.971 1.00 1.42 H new ATOM 0 HE3 TRP A 4 -2.714 7.452 -10.219 1.00 73.05 H new ATOM 0 HZ2 TRP A 4 -2.160 12.375 -10.731 1.00 53.35 H new ATOM 0 HZ3 TRP A 4 -4.237 8.755 -11.647 1.00 22.53 H new ATOM 0 HH2 TRP A 4 -3.945 11.181 -11.912 1.00 74.14 H new ATOM 68 N GLN A 5 1.940 4.874 -7.949 1.00 63.42 N ATOM 69 CA GLN A 5 2.304 3.536 -7.462 1.00 55.21 C ATOM 70 C GLN A 5 2.896 3.640 -6.035 1.00 4.11 C ATOM 71 O GLN A 5 4.001 4.147 -5.860 1.00 33.02 O ATOM 72 CB GLN A 5 3.310 2.910 -8.467 1.00 11.14 C ATOM 73 CG GLN A 5 3.950 1.585 -8.035 1.00 14.31 C ATOM 74 CD GLN A 5 4.854 0.988 -9.117 1.00 4.44 C ATOM 75 OE1 GLN A 5 6.100 1.421 -9.160 1.00 73.32 O flip ATOM 76 NE2 GLN A 5 4.425 0.173 -9.931 1.00 54.11 N flip ATOM 0 H GLN A 5 2.587 5.605 -7.654 1.00 63.42 H new ATOM 0 HA GLN A 5 1.427 2.892 -7.399 1.00 55.21 H new ATOM 0 HB2 GLN A 5 2.796 2.751 -9.415 1.00 11.14 H new ATOM 0 HB3 GLN A 5 4.105 3.632 -8.653 1.00 11.14 H new ATOM 0 HG2 GLN A 5 4.533 1.746 -7.128 1.00 14.31 H new ATOM 0 HG3 GLN A 5 3.165 0.870 -7.787 1.00 14.31 H new ATOM 0 HE21 GLN A 5 3.457 -0.144 -9.874 1.00 54.11 H new ATOM 0 HE22 GLN A 5 5.037 -0.186 -10.664 1.00 54.11 H new ATOM 85 N ILE A 6 2.141 3.139 -5.032 1.00 32.35 N ATOM 86 CA ILE A 6 2.538 3.165 -3.602 1.00 30.44 C ATOM 87 C ILE A 6 3.173 1.805 -3.233 1.00 35.33 C ATOM 88 O ILE A 6 2.472 0.802 -3.194 1.00 5.35 O ATOM 89 CB ILE A 6 1.285 3.409 -2.655 1.00 11.44 C ATOM 90 CG1 ILE A 6 0.423 4.611 -3.150 1.00 2.21 C ATOM 91 CG2 ILE A 6 1.724 3.615 -1.172 1.00 64.40 C ATOM 92 CD1 ILE A 6 -0.893 4.785 -2.407 1.00 1.30 C ATOM 0 H ILE A 6 1.233 2.702 -5.191 1.00 32.35 H new ATOM 0 HA ILE A 6 3.246 3.982 -3.461 1.00 30.44 H new ATOM 0 HB ILE A 6 0.666 2.513 -2.700 1.00 11.44 H new ATOM 0 HG12 ILE A 6 1.006 5.526 -3.051 1.00 2.21 H new ATOM 0 HG13 ILE A 6 0.213 4.480 -4.211 1.00 2.21 H new ATOM 0 HG21 ILE A 6 0.843 3.779 -0.551 1.00 64.40 H new ATOM 0 HG22 ILE A 6 2.254 2.729 -0.823 1.00 64.40 H new ATOM 0 HG23 ILE A 6 2.382 4.481 -1.104 1.00 64.40 H new ATOM 0 HD11 ILE A 6 -1.430 5.642 -2.813 1.00 1.30 H new ATOM 0 HD12 ILE A 6 -1.500 3.887 -2.526 1.00 1.30 H new ATOM 0 HD13 ILE A 6 -0.694 4.950 -1.348 1.00 1.30 H new ATOM 104 N LYS A 7 4.489 1.771 -2.992 1.00 71.41 N ATOM 105 CA LYS A 7 5.207 0.549 -2.557 1.00 40.15 C ATOM 106 C LYS A 7 5.460 0.612 -1.037 1.00 52.23 C ATOM 107 O LYS A 7 6.243 1.437 -0.565 1.00 25.14 O ATOM 108 CB LYS A 7 6.544 0.381 -3.334 1.00 42.21 C ATOM 109 CG LYS A 7 6.389 0.112 -4.848 1.00 41.33 C ATOM 110 CD LYS A 7 7.750 -0.166 -5.539 1.00 72.01 C ATOM 111 CE LYS A 7 7.608 -0.567 -7.018 1.00 3.12 C ATOM 112 NZ LYS A 7 6.806 -1.809 -7.206 1.00 44.13 N ATOM 0 H LYS A 7 5.094 2.586 -3.091 1.00 71.41 H new ATOM 0 HA LYS A 7 4.588 -0.320 -2.778 1.00 40.15 H new ATOM 0 HB2 LYS A 7 7.141 1.283 -3.200 1.00 42.21 H new ATOM 0 HB3 LYS A 7 7.105 -0.441 -2.889 1.00 42.21 H new ATOM 0 HG2 LYS A 7 5.727 -0.741 -4.997 1.00 41.33 H new ATOM 0 HG3 LYS A 7 5.913 0.971 -5.321 1.00 41.33 H new ATOM 0 HD2 LYS A 7 8.374 0.725 -5.469 1.00 72.01 H new ATOM 0 HD3 LYS A 7 8.267 -0.961 -5.002 1.00 72.01 H new ATOM 0 HE2 LYS A 7 7.139 0.249 -7.567 1.00 3.12 H new ATOM 0 HE3 LYS A 7 8.599 -0.712 -7.447 1.00 3.12 H new ATOM 0 HZ1 LYS A 7 6.239 -1.728 -8.074 1.00 44.13 H new ATOM 0 HZ2 LYS A 7 7.445 -2.626 -7.284 1.00 44.13 H new ATOM 0 HZ3 LYS A 7 6.174 -1.941 -6.391 1.00 44.13 H new ATOM 126 N ILE A 8 4.775 -0.262 -0.288 1.00 60.41 N ATOM 127 CA ILE A 8 4.863 -0.329 1.179 1.00 43.50 C ATOM 128 C ILE A 8 5.826 -1.469 1.568 1.00 23.02 C ATOM 129 O ILE A 8 5.465 -2.626 1.450 1.00 14.25 O ATOM 130 CB ILE A 8 3.429 -0.616 1.782 1.00 73.41 C ATOM 131 CG1 ILE A 8 2.393 0.433 1.261 1.00 65.21 C ATOM 132 CG2 ILE A 8 3.457 -0.661 3.334 1.00 22.52 C ATOM 133 CD1 ILE A 8 0.946 0.085 1.551 1.00 30.33 C ATOM 0 H ILE A 8 4.137 -0.951 -0.687 1.00 60.41 H new ATOM 0 HA ILE A 8 5.233 0.618 1.573 1.00 43.50 H new ATOM 0 HB ILE A 8 3.115 -1.602 1.441 1.00 73.41 H new ATOM 0 HG12 ILE A 8 2.618 1.401 1.710 1.00 65.21 H new ATOM 0 HG13 ILE A 8 2.518 0.544 0.184 1.00 65.21 H new ATOM 0 HG21 ILE A 8 2.454 -0.860 3.710 1.00 22.52 H new ATOM 0 HG22 ILE A 8 4.132 -1.451 3.663 1.00 22.52 H new ATOM 0 HG23 ILE A 8 3.805 0.297 3.720 1.00 22.52 H new ATOM 0 HD11 ILE A 8 0.297 0.866 1.155 1.00 30.33 H new ATOM 0 HD12 ILE A 8 0.699 -0.866 1.079 1.00 30.33 H new ATOM 0 HD13 ILE A 8 0.800 0.004 2.628 1.00 30.33 H new ATOM 145 N TYR A 9 7.048 -1.133 2.007 1.00 13.32 N ATOM 146 CA TYR A 9 8.067 -2.123 2.422 1.00 72.12 C ATOM 147 C TYR A 9 8.009 -2.315 3.949 1.00 71.55 C ATOM 148 O TYR A 9 8.299 -1.374 4.702 1.00 72.13 O ATOM 149 CB TYR A 9 9.495 -1.647 2.024 1.00 44.01 C ATOM 150 CG TYR A 9 9.736 -1.443 0.520 1.00 13.30 C ATOM 151 CD1 TYR A 9 9.334 -0.270 -0.129 1.00 64.35 C ATOM 152 CD2 TYR A 9 10.385 -2.413 -0.246 1.00 43.45 C ATOM 153 CE1 TYR A 9 9.569 -0.079 -1.479 1.00 71.32 C ATOM 154 CE2 TYR A 9 10.617 -2.221 -1.596 1.00 51.01 C ATOM 155 CZ TYR A 9 10.208 -1.058 -2.206 1.00 25.45 C ATOM 156 OH TYR A 9 10.441 -0.873 -3.556 1.00 75.43 O ATOM 0 H TYR A 9 7.363 -0.166 2.086 1.00 13.32 H new ATOM 0 HA TYR A 9 7.855 -3.065 1.917 1.00 72.12 H new ATOM 0 HB2 TYR A 9 9.700 -0.707 2.537 1.00 44.01 H new ATOM 0 HB3 TYR A 9 10.217 -2.376 2.393 1.00 44.01 H new ATOM 0 HD1 TYR A 9 8.830 0.501 0.435 1.00 64.35 H new ATOM 0 HD2 TYR A 9 10.712 -3.329 0.224 1.00 43.45 H new ATOM 0 HE1 TYR A 9 9.252 0.834 -1.961 1.00 71.32 H new ATOM 0 HE2 TYR A 9 11.119 -2.985 -2.171 1.00 51.01 H new ATOM 0 HH TYR A 9 10.902 -1.658 -3.919 1.00 75.43 H new ATOM 166 N SER A 10 7.598 -3.504 4.405 1.00 12.03 N ATOM 167 CA SER A 10 7.715 -3.909 5.819 1.00 64.03 C ATOM 168 C SER A 10 8.073 -5.414 5.899 1.00 60.31 C ATOM 169 O SER A 10 7.706 -6.199 5.017 1.00 52.05 O ATOM 170 CB SER A 10 6.410 -3.611 6.602 1.00 32.24 C ATOM 171 OG SER A 10 6.043 -2.238 6.529 1.00 10.42 O ATOM 0 H SER A 10 7.175 -4.215 3.808 1.00 12.03 H new ATOM 0 HA SER A 10 8.511 -3.326 6.283 1.00 64.03 H new ATOM 0 HB2 SER A 10 5.601 -4.224 6.204 1.00 32.24 H new ATOM 0 HB3 SER A 10 6.541 -3.896 7.646 1.00 32.24 H new ATOM 0 HG SER A 10 5.215 -2.093 7.034 1.00 10.42 H new ATOM 177 N GLU A 11 8.790 -5.797 6.968 1.00 71.34 N ATOM 178 CA GLU A 11 9.184 -7.203 7.236 1.00 41.13 C ATOM 179 C GLU A 11 8.021 -7.938 7.920 1.00 33.43 C ATOM 180 O GLU A 11 7.770 -9.117 7.670 1.00 20.53 O ATOM 181 CB GLU A 11 10.449 -7.274 8.153 1.00 41.10 C ATOM 182 CG GLU A 11 11.735 -6.613 7.592 1.00 12.45 C ATOM 183 CD GLU A 11 11.640 -5.082 7.435 1.00 73.52 C ATOM 184 OE1 GLU A 11 11.655 -4.369 8.465 1.00 42.20 O ATOM 185 OE2 GLU A 11 11.545 -4.584 6.288 1.00 45.33 O ATOM 0 H GLU A 11 9.118 -5.142 7.678 1.00 71.34 H new ATOM 0 HA GLU A 11 9.423 -7.677 6.284 1.00 41.13 H new ATOM 0 HB2 GLU A 11 10.209 -6.803 9.106 1.00 41.10 H new ATOM 0 HB3 GLU A 11 10.664 -8.322 8.360 1.00 41.10 H new ATOM 0 HG2 GLU A 11 12.569 -6.848 8.253 1.00 12.45 H new ATOM 0 HG3 GLU A 11 11.963 -7.053 6.621 1.00 12.45 H new ATOM 192 N ASN A 12 7.331 -7.197 8.788 1.00 13.51 N ATOM 193 CA ASN A 12 6.180 -7.682 9.550 1.00 31.32 C ATOM 194 C ASN A 12 4.950 -7.761 8.625 1.00 60.45 C ATOM 195 O ASN A 12 4.645 -6.804 7.908 1.00 34.21 O ATOM 196 CB ASN A 12 5.940 -6.731 10.756 1.00 74.04 C ATOM 197 CG ASN A 12 4.812 -7.163 11.694 1.00 61.51 C ATOM 198 OD1 ASN A 12 4.184 -6.208 12.355 1.00 10.22 O flip ATOM 199 ND2 ASN A 12 4.514 -8.346 11.835 1.00 74.40 N flip ATOM 0 H ASN A 12 7.562 -6.223 8.985 1.00 13.51 H new ATOM 0 HA ASN A 12 6.366 -8.684 9.938 1.00 31.32 H new ATOM 0 HB2 ASN A 12 6.863 -6.654 11.331 1.00 74.04 H new ATOM 0 HB3 ASN A 12 5.717 -5.734 10.377 1.00 74.04 H new ATOM 0 HD21 ASN A 12 5.015 -9.064 11.312 1.00 74.40 H new ATOM 0 HD22 ASN A 12 3.765 -8.611 12.475 1.00 74.40 H new ATOM 206 N GLU A 13 4.281 -8.927 8.633 1.00 74.13 N ATOM 207 CA GLU A 13 3.087 -9.195 7.801 1.00 24.23 C ATOM 208 C GLU A 13 1.837 -8.500 8.372 1.00 10.11 C ATOM 209 O GLU A 13 0.931 -8.184 7.614 1.00 43.15 O ATOM 210 CB GLU A 13 2.841 -10.719 7.685 1.00 2.20 C ATOM 211 CG GLU A 13 3.974 -11.497 6.990 1.00 34.02 C ATOM 212 CD GLU A 13 3.756 -13.011 7.043 1.00 75.41 C ATOM 213 OE1 GLU A 13 2.966 -13.541 6.231 1.00 74.22 O ATOM 214 OE2 GLU A 13 4.348 -13.676 7.921 1.00 11.40 O ATOM 0 H GLU A 13 4.552 -9.717 9.219 1.00 74.13 H new ATOM 0 HA GLU A 13 3.276 -8.788 6.808 1.00 24.23 H new ATOM 0 HB2 GLU A 13 2.696 -11.128 8.685 1.00 2.20 H new ATOM 0 HB3 GLU A 13 1.914 -10.884 7.136 1.00 2.20 H new ATOM 0 HG2 GLU A 13 4.046 -11.179 5.950 1.00 34.02 H new ATOM 0 HG3 GLU A 13 4.924 -11.252 7.465 1.00 34.02 H new ATOM 221 N ARG A 14 1.818 -8.267 9.714 1.00 24.53 N ATOM 222 CA ARG A 14 0.711 -7.579 10.440 1.00 55.43 C ATOM 223 C ARG A 14 0.407 -6.201 9.813 1.00 45.41 C ATOM 224 O ARG A 14 -0.743 -5.747 9.806 1.00 23.21 O ATOM 225 CB ARG A 14 1.096 -7.431 11.945 1.00 4.23 C ATOM 226 CG ARG A 14 0.096 -6.650 12.847 1.00 63.44 C ATOM 227 CD ARG A 14 -1.280 -7.332 12.992 1.00 72.52 C ATOM 228 NE ARG A 14 -2.226 -6.502 13.774 1.00 21.33 N ATOM 229 CZ ARG A 14 -3.328 -6.955 14.404 1.00 20.45 C ATOM 230 NH1 ARG A 14 -3.651 -8.248 14.367 1.00 73.00 N ATOM 231 NH2 ARG A 14 -4.114 -6.101 15.059 1.00 44.22 N ATOM 0 H ARG A 14 2.579 -8.555 10.329 1.00 24.53 H new ATOM 0 HA ARG A 14 -0.194 -8.180 10.358 1.00 55.43 H new ATOM 0 HB2 ARG A 14 1.224 -8.429 12.364 1.00 4.23 H new ATOM 0 HB3 ARG A 14 2.065 -6.935 12.002 1.00 4.23 H new ATOM 0 HG2 ARG A 14 0.535 -6.526 13.837 1.00 63.44 H new ATOM 0 HG3 ARG A 14 -0.046 -5.651 12.434 1.00 63.44 H new ATOM 0 HD2 ARG A 14 -1.697 -7.524 12.003 1.00 72.52 H new ATOM 0 HD3 ARG A 14 -1.157 -8.299 13.479 1.00 72.52 H new ATOM 0 HE ARG A 14 -2.026 -5.504 13.841 1.00 21.33 H new ATOM 0 HH11 ARG A 14 -3.061 -8.907 13.858 1.00 73.00 H new ATOM 0 HH12 ARG A 14 -4.488 -8.579 14.848 1.00 73.00 H new ATOM 0 HH21 ARG A 14 -3.881 -5.108 15.082 1.00 44.22 H new ATOM 0 HH22 ARG A 14 -4.949 -6.440 15.537 1.00 44.22 H new ATOM 245 N GLU A 15 1.458 -5.597 9.236 1.00 72.01 N ATOM 246 CA GLU A 15 1.385 -4.302 8.561 1.00 32.44 C ATOM 247 C GLU A 15 0.536 -4.420 7.282 1.00 23.33 C ATOM 248 O GLU A 15 -0.308 -3.576 7.001 1.00 1.33 O ATOM 249 CB GLU A 15 2.821 -3.816 8.244 1.00 22.11 C ATOM 250 CG GLU A 15 3.850 -3.990 9.395 1.00 2.45 C ATOM 251 CD GLU A 15 3.461 -3.357 10.754 1.00 2.25 C ATOM 252 OE1 GLU A 15 2.605 -3.918 11.476 1.00 2.31 O ATOM 253 OE2 GLU A 15 4.044 -2.313 11.135 1.00 65.41 O ATOM 0 H GLU A 15 2.393 -6.004 9.228 1.00 72.01 H new ATOM 0 HA GLU A 15 0.904 -3.569 9.209 1.00 32.44 H new ATOM 0 HB2 GLU A 15 3.185 -4.355 7.369 1.00 22.11 H new ATOM 0 HB3 GLU A 15 2.778 -2.761 7.973 1.00 22.11 H new ATOM 0 HG2 GLU A 15 4.018 -5.056 9.548 1.00 2.45 H new ATOM 0 HG3 GLU A 15 4.799 -3.561 9.075 1.00 2.45 H new ATOM 260 N PHE A 16 0.763 -5.521 6.550 1.00 13.03 N ATOM 261 CA PHE A 16 0.044 -5.835 5.309 1.00 42.12 C ATOM 262 C PHE A 16 -1.341 -6.404 5.605 1.00 30.21 C ATOM 263 O PHE A 16 -2.234 -6.255 4.792 1.00 12.43 O ATOM 264 CB PHE A 16 0.878 -6.817 4.450 1.00 13.22 C ATOM 265 CG PHE A 16 2.194 -6.199 4.011 1.00 45.23 C ATOM 266 CD1 PHE A 16 3.309 -6.225 4.842 1.00 52.52 C ATOM 267 CD2 PHE A 16 2.293 -5.532 2.795 1.00 55.24 C ATOM 268 CE1 PHE A 16 4.480 -5.614 4.462 1.00 21.44 C ATOM 269 CE2 PHE A 16 3.461 -4.916 2.427 1.00 63.12 C ATOM 270 CZ PHE A 16 4.554 -4.959 3.258 1.00 11.33 C ATOM 0 H PHE A 16 1.457 -6.223 6.806 1.00 13.03 H new ATOM 0 HA PHE A 16 -0.097 -4.913 4.746 1.00 42.12 H new ATOM 0 HB2 PHE A 16 1.074 -7.724 5.021 1.00 13.22 H new ATOM 0 HB3 PHE A 16 0.303 -7.111 3.572 1.00 13.22 H new ATOM 0 HD1 PHE A 16 3.254 -6.730 5.795 1.00 52.52 H new ATOM 0 HD2 PHE A 16 1.440 -5.499 2.133 1.00 55.24 H new ATOM 0 HE1 PHE A 16 5.342 -5.649 5.111 1.00 21.44 H new ATOM 0 HE2 PHE A 16 3.522 -4.396 1.482 1.00 63.12 H new ATOM 0 HZ PHE A 16 5.474 -4.476 2.963 1.00 11.33 H new ATOM 280 N ARG A 17 -1.523 -7.028 6.788 1.00 40.42 N ATOM 281 CA ARG A 17 -2.836 -7.576 7.189 1.00 73.11 C ATOM 282 C ARG A 17 -3.851 -6.433 7.307 1.00 51.04 C ATOM 283 O ARG A 17 -4.991 -6.563 6.884 1.00 3.21 O ATOM 284 CB ARG A 17 -2.756 -8.380 8.519 1.00 44.44 C ATOM 285 CG ARG A 17 -1.762 -9.566 8.504 1.00 11.13 C ATOM 286 CD ARG A 17 -1.933 -10.501 7.292 1.00 12.22 C ATOM 287 NE ARG A 17 -0.886 -11.536 7.234 1.00 52.51 N ATOM 288 CZ ARG A 17 -0.901 -12.591 6.408 1.00 73.05 C ATOM 289 NH1 ARG A 17 -1.903 -12.776 5.555 1.00 65.15 N ATOM 290 NH2 ARG A 17 0.087 -13.459 6.442 1.00 41.22 N ATOM 0 H ARG A 17 -0.784 -7.164 7.477 1.00 40.42 H new ATOM 0 HA ARG A 17 -3.160 -8.276 6.418 1.00 73.11 H new ATOM 0 HB2 ARG A 17 -2.474 -7.699 9.322 1.00 44.44 H new ATOM 0 HB3 ARG A 17 -3.749 -8.760 8.757 1.00 44.44 H new ATOM 0 HG2 ARG A 17 -0.744 -9.176 8.510 1.00 11.13 H new ATOM 0 HG3 ARG A 17 -1.887 -10.145 9.419 1.00 11.13 H new ATOM 0 HD2 ARG A 17 -2.911 -10.979 7.340 1.00 12.22 H new ATOM 0 HD3 ARG A 17 -1.910 -9.912 6.375 1.00 12.22 H new ATOM 0 HE ARG A 17 -0.093 -11.443 7.868 1.00 52.51 H new ATOM 0 HH11 ARG A 17 -2.675 -12.110 5.523 1.00 65.15 H new ATOM 0 HH12 ARG A 17 -1.900 -13.584 4.932 1.00 65.15 H new ATOM 0 HH21 ARG A 17 0.859 -13.327 7.095 1.00 41.22 H new ATOM 0 HH22 ARG A 17 0.081 -14.264 5.815 1.00 41.22 H new ATOM 304 N GLU A 18 -3.372 -5.295 7.844 1.00 35.33 N ATOM 305 CA GLU A 18 -4.139 -4.049 7.935 1.00 64.24 C ATOM 306 C GLU A 18 -4.592 -3.603 6.512 1.00 13.04 C ATOM 307 O GLU A 18 -5.795 -3.497 6.226 1.00 53.20 O ATOM 308 CB GLU A 18 -3.249 -2.938 8.612 1.00 2.32 C ATOM 309 CG GLU A 18 -3.991 -1.949 9.549 1.00 73.01 C ATOM 310 CD GLU A 18 -5.263 -1.305 8.953 1.00 2.21 C ATOM 311 OE1 GLU A 18 -5.192 -0.681 7.871 1.00 21.54 O ATOM 312 OE2 GLU A 18 -6.347 -1.404 9.580 1.00 3.35 O ATOM 0 H GLU A 18 -2.431 -5.219 8.230 1.00 35.33 H new ATOM 0 HA GLU A 18 -5.029 -4.206 8.544 1.00 64.24 H new ATOM 0 HB2 GLU A 18 -2.463 -3.430 9.185 1.00 2.32 H new ATOM 0 HB3 GLU A 18 -2.759 -2.364 7.826 1.00 2.32 H new ATOM 0 HG2 GLU A 18 -4.264 -2.476 10.463 1.00 73.01 H new ATOM 0 HG3 GLU A 18 -3.300 -1.155 9.833 1.00 73.01 H new ATOM 319 N LEU A 19 -3.593 -3.415 5.624 1.00 54.41 N ATOM 320 CA LEU A 19 -3.784 -2.808 4.291 1.00 35.35 C ATOM 321 C LEU A 19 -4.620 -3.687 3.334 1.00 41.14 C ATOM 322 O LEU A 19 -5.532 -3.175 2.703 1.00 0.21 O ATOM 323 CB LEU A 19 -2.411 -2.413 3.647 1.00 34.02 C ATOM 324 CG LEU A 19 -1.839 -1.009 4.064 1.00 75.24 C ATOM 325 CD1 LEU A 19 -2.794 0.145 3.644 1.00 44.20 C ATOM 326 CD2 LEU A 19 -1.509 -0.939 5.577 1.00 74.41 C ATOM 0 H LEU A 19 -2.627 -3.682 5.813 1.00 54.41 H new ATOM 0 HA LEU A 19 -4.364 -1.899 4.451 1.00 35.35 H new ATOM 0 HB2 LEU A 19 -1.677 -3.175 3.907 1.00 34.02 H new ATOM 0 HB3 LEU A 19 -2.521 -2.432 2.563 1.00 34.02 H new ATOM 0 HG LEU A 19 -0.901 -0.879 3.524 1.00 75.24 H new ATOM 0 HD11 LEU A 19 -2.366 1.100 3.948 1.00 44.20 H new ATOM 0 HD12 LEU A 19 -2.924 0.134 2.562 1.00 44.20 H new ATOM 0 HD13 LEU A 19 -3.762 0.010 4.127 1.00 44.20 H new ATOM 0 HD21 LEU A 19 -1.117 0.049 5.819 1.00 74.41 H new ATOM 0 HD22 LEU A 19 -2.414 -1.122 6.156 1.00 74.41 H new ATOM 0 HD23 LEU A 19 -0.763 -1.695 5.822 1.00 74.41 H new ATOM 338 N ILE A 20 -4.315 -5.004 3.242 1.00 10.40 N ATOM 339 CA ILE A 20 -5.017 -5.943 2.326 1.00 40.13 C ATOM 340 C ILE A 20 -6.540 -5.959 2.626 1.00 75.11 C ATOM 341 O ILE A 20 -7.370 -5.861 1.712 1.00 64.02 O ATOM 342 CB ILE A 20 -4.420 -7.410 2.424 1.00 73.12 C ATOM 343 CG1 ILE A 20 -2.899 -7.438 2.034 1.00 23.10 C ATOM 344 CG2 ILE A 20 -5.224 -8.428 1.571 1.00 30.35 C ATOM 345 CD1 ILE A 20 -2.565 -6.965 0.631 1.00 63.23 C ATOM 0 H ILE A 20 -3.581 -5.446 3.796 1.00 10.40 H new ATOM 0 HA ILE A 20 -4.861 -5.588 1.307 1.00 40.13 H new ATOM 0 HB ILE A 20 -4.510 -7.714 3.467 1.00 73.12 H new ATOM 0 HG12 ILE A 20 -2.350 -6.820 2.745 1.00 23.10 H new ATOM 0 HG13 ILE A 20 -2.533 -8.458 2.149 1.00 23.10 H new ATOM 0 HG21 ILE A 20 -4.778 -9.418 1.670 1.00 30.35 H new ATOM 0 HG22 ILE A 20 -6.257 -8.459 1.919 1.00 30.35 H new ATOM 0 HG23 ILE A 20 -5.203 -8.123 0.525 1.00 30.35 H new ATOM 0 HD11 ILE A 20 -1.488 -7.028 0.473 1.00 63.23 H new ATOM 0 HD12 ILE A 20 -3.076 -7.595 -0.097 1.00 63.23 H new ATOM 0 HD13 ILE A 20 -2.890 -5.932 0.508 1.00 63.23 H new ATOM 357 N GLU A 21 -6.873 -6.015 3.937 1.00 41.10 N ATOM 358 CA GLU A 21 -8.265 -5.978 4.430 1.00 14.13 C ATOM 359 C GLU A 21 -8.925 -4.616 4.128 1.00 23.42 C ATOM 360 O GLU A 21 -10.120 -4.553 3.801 1.00 24.44 O ATOM 361 CB GLU A 21 -8.283 -6.291 5.950 1.00 13.45 C ATOM 362 CG GLU A 21 -7.829 -7.728 6.310 1.00 3.43 C ATOM 363 CD GLU A 21 -7.717 -7.989 7.822 1.00 62.34 C ATOM 364 OE1 GLU A 21 -8.659 -7.644 8.561 1.00 4.52 O ATOM 365 OE2 GLU A 21 -6.696 -8.568 8.280 1.00 44.41 O ATOM 0 H GLU A 21 -6.180 -6.087 4.682 1.00 41.10 H new ATOM 0 HA GLU A 21 -8.848 -6.738 3.909 1.00 14.13 H new ATOM 0 HB2 GLU A 21 -7.637 -5.579 6.463 1.00 13.45 H new ATOM 0 HB3 GLU A 21 -9.293 -6.136 6.329 1.00 13.45 H new ATOM 0 HG2 GLU A 21 -8.535 -8.439 5.880 1.00 3.43 H new ATOM 0 HG3 GLU A 21 -6.861 -7.919 5.846 1.00 3.43 H new ATOM 372 N ARG A 22 -8.116 -3.538 4.215 1.00 53.02 N ATOM 373 CA ARG A 22 -8.553 -2.168 3.915 1.00 21.13 C ATOM 374 C ARG A 22 -8.851 -2.012 2.399 1.00 10.32 C ATOM 375 O ARG A 22 -9.809 -1.361 2.018 1.00 21.22 O ATOM 376 CB ARG A 22 -7.464 -1.147 4.397 1.00 40.22 C ATOM 377 CG ARG A 22 -7.990 0.227 4.877 1.00 22.23 C ATOM 378 CD ARG A 22 -8.649 1.092 3.780 1.00 12.31 C ATOM 379 NE ARG A 22 -9.104 2.403 4.293 1.00 51.22 N ATOM 380 CZ ARG A 22 -10.384 2.789 4.445 1.00 75.25 C ATOM 381 NH1 ARG A 22 -11.391 1.978 4.139 1.00 15.31 N ATOM 382 NH2 ARG A 22 -10.645 3.993 4.926 1.00 54.14 N ATOM 0 H ARG A 22 -7.138 -3.600 4.497 1.00 53.02 H new ATOM 0 HA ARG A 22 -9.478 -1.958 4.452 1.00 21.13 H new ATOM 0 HB2 ARG A 22 -6.901 -1.603 5.211 1.00 40.22 H new ATOM 0 HB3 ARG A 22 -6.763 -0.980 3.579 1.00 40.22 H new ATOM 0 HG2 ARG A 22 -8.715 0.063 5.674 1.00 22.23 H new ATOM 0 HG3 ARG A 22 -7.160 0.786 5.310 1.00 22.23 H new ATOM 0 HD2 ARG A 22 -7.938 1.249 2.969 1.00 12.31 H new ATOM 0 HD3 ARG A 22 -9.499 0.555 3.359 1.00 12.31 H new ATOM 0 HE ARG A 22 -8.382 3.075 4.555 1.00 51.22 H new ATOM 0 HH11 ARG A 22 -11.201 1.042 3.781 1.00 15.31 H new ATOM 0 HH12 ARG A 22 -12.354 2.291 4.262 1.00 15.31 H new ATOM 0 HH21 ARG A 22 -9.880 4.619 5.178 1.00 54.14 H new ATOM 0 HH22 ARG A 22 -11.612 4.296 5.045 1.00 54.14 H new ATOM 396 N LEU A 23 -8.040 -2.635 1.539 1.00 41.23 N ATOM 397 CA LEU A 23 -8.159 -2.458 0.077 1.00 4.42 C ATOM 398 C LEU A 23 -9.359 -3.260 -0.488 1.00 0.43 C ATOM 399 O LEU A 23 -9.945 -2.870 -1.498 1.00 3.33 O ATOM 400 CB LEU A 23 -6.819 -2.836 -0.620 1.00 12.22 C ATOM 401 CG LEU A 23 -5.557 -2.014 -0.155 1.00 75.50 C ATOM 402 CD1 LEU A 23 -4.272 -2.462 -0.877 1.00 52.52 C ATOM 403 CD2 LEU A 23 -5.767 -0.489 -0.285 1.00 74.32 C ATOM 0 H LEU A 23 -7.292 -3.268 1.824 1.00 41.23 H new ATOM 0 HA LEU A 23 -8.358 -1.407 -0.135 1.00 4.42 H new ATOM 0 HB2 LEU A 23 -6.625 -3.895 -0.447 1.00 12.22 H new ATOM 0 HB3 LEU A 23 -6.940 -2.706 -1.695 1.00 12.22 H new ATOM 0 HG LEU A 23 -5.429 -2.233 0.905 1.00 75.50 H new ATOM 0 HD11 LEU A 23 -3.430 -1.867 -0.524 1.00 52.52 H new ATOM 0 HD12 LEU A 23 -4.085 -3.515 -0.668 1.00 52.52 H new ATOM 0 HD13 LEU A 23 -4.390 -2.321 -1.951 1.00 52.52 H new ATOM 0 HD21 LEU A 23 -4.869 0.032 0.048 1.00 74.32 H new ATOM 0 HD22 LEU A 23 -5.968 -0.237 -1.326 1.00 74.32 H new ATOM 0 HD23 LEU A 23 -6.613 -0.184 0.332 1.00 74.32 H new ATOM 415 N GLU A 24 -9.740 -4.357 0.211 1.00 65.21 N ATOM 416 CA GLU A 24 -10.871 -5.236 -0.189 1.00 74.32 C ATOM 417 C GLU A 24 -12.235 -4.745 0.358 1.00 14.11 C ATOM 418 O GLU A 24 -13.281 -5.101 -0.196 1.00 31.01 O ATOM 419 CB GLU A 24 -10.593 -6.698 0.237 1.00 53.44 C ATOM 420 CG GLU A 24 -9.461 -7.370 -0.568 1.00 3.32 C ATOM 421 CD GLU A 24 -9.241 -8.838 -0.179 1.00 53.22 C ATOM 422 OE1 GLU A 24 -9.947 -9.727 -0.714 1.00 22.20 O ATOM 423 OE2 GLU A 24 -8.378 -9.117 0.668 1.00 3.20 O ATOM 0 H GLU A 24 -9.274 -4.659 1.067 1.00 65.21 H new ATOM 0 HA GLU A 24 -10.943 -5.192 -1.276 1.00 74.32 H new ATOM 0 HB2 GLU A 24 -10.335 -6.717 1.296 1.00 53.44 H new ATOM 0 HB3 GLU A 24 -11.506 -7.282 0.121 1.00 53.44 H new ATOM 0 HG2 GLU A 24 -9.695 -7.312 -1.631 1.00 3.32 H new ATOM 0 HG3 GLU A 24 -8.535 -6.816 -0.415 1.00 3.32 H new ATOM 430 N GLU A 25 -12.232 -3.936 1.441 1.00 42.13 N ATOM 431 CA GLU A 25 -13.472 -3.250 1.907 1.00 25.31 C ATOM 432 C GLU A 25 -13.788 -2.045 0.993 1.00 12.22 C ATOM 433 O GLU A 25 -14.914 -1.531 0.986 1.00 74.12 O ATOM 434 CB GLU A 25 -13.366 -2.797 3.392 1.00 5.24 C ATOM 435 CG GLU A 25 -12.362 -1.663 3.651 1.00 50.23 C ATOM 436 CD GLU A 25 -12.169 -1.325 5.132 1.00 1.31 C ATOM 437 OE1 GLU A 25 -11.404 -2.038 5.812 1.00 71.45 O ATOM 438 OE2 GLU A 25 -12.790 -0.354 5.628 1.00 43.12 O ATOM 0 H GLU A 25 -11.404 -3.740 2.004 1.00 42.13 H new ATOM 0 HA GLU A 25 -14.289 -3.969 1.848 1.00 25.31 H new ATOM 0 HB2 GLU A 25 -14.351 -2.475 3.730 1.00 5.24 H new ATOM 0 HB3 GLU A 25 -13.086 -3.657 4.000 1.00 5.24 H new ATOM 0 HG2 GLU A 25 -11.398 -1.941 3.224 1.00 50.23 H new ATOM 0 HG3 GLU A 25 -12.697 -0.769 3.126 1.00 50.23 H new ATOM 445 N GLU A 26 -12.773 -1.601 0.226 1.00 61.11 N ATOM 446 CA GLU A 26 -12.901 -0.488 -0.718 1.00 73.02 C ATOM 447 C GLU A 26 -13.270 -0.991 -2.120 1.00 34.42 C ATOM 448 O GLU A 26 -12.415 -1.433 -2.901 1.00 32.34 O ATOM 449 CB GLU A 26 -11.603 0.359 -0.717 1.00 14.13 C ATOM 450 CG GLU A 26 -11.270 0.987 0.652 1.00 75.32 C ATOM 451 CD GLU A 26 -12.427 1.827 1.233 1.00 11.14 C ATOM 452 OE1 GLU A 26 -12.514 3.023 0.917 1.00 11.31 O ATOM 453 OE2 GLU A 26 -13.257 1.292 2.006 1.00 64.22 O ATOM 0 H GLU A 26 -11.839 -2.011 0.249 1.00 61.11 H new ATOM 0 HA GLU A 26 -13.718 0.158 -0.397 1.00 73.02 H new ATOM 0 HB2 GLU A 26 -10.770 -0.270 -1.030 1.00 14.13 H new ATOM 0 HB3 GLU A 26 -11.698 1.153 -1.457 1.00 14.13 H new ATOM 0 HG2 GLU A 26 -11.016 0.194 1.356 1.00 75.32 H new ATOM 0 HG3 GLU A 26 -10.387 1.618 0.550 1.00 75.32 H new ATOM 460 N ARG A 27 -14.589 -0.964 -2.385 1.00 63.01 N ATOM 461 CA ARG A 27 -15.189 -1.248 -3.703 1.00 15.14 C ATOM 462 C ARG A 27 -15.032 0.006 -4.617 1.00 23.23 C ATOM 463 O ARG A 27 -14.927 1.116 -4.085 1.00 72.10 O ATOM 464 CB ARG A 27 -16.701 -1.641 -3.544 1.00 34.32 C ATOM 465 CG ARG A 27 -16.962 -3.029 -2.897 1.00 71.44 C ATOM 466 CD ARG A 27 -16.681 -3.092 -1.373 1.00 73.24 C ATOM 467 NE ARG A 27 -16.689 -4.483 -0.873 1.00 74.41 N ATOM 468 CZ ARG A 27 -16.693 -4.855 0.422 1.00 61.25 C ATOM 469 NH1 ARG A 27 -16.695 -3.958 1.405 1.00 51.54 N ATOM 470 NH2 ARG A 27 -16.659 -6.142 0.722 1.00 32.53 N ATOM 0 H ARG A 27 -15.284 -0.739 -1.673 1.00 63.01 H new ATOM 0 HA ARG A 27 -14.674 -2.091 -4.164 1.00 15.14 H new ATOM 0 HB2 ARG A 27 -17.196 -0.879 -2.942 1.00 34.32 H new ATOM 0 HB3 ARG A 27 -17.169 -1.623 -4.528 1.00 34.32 H new ATOM 0 HG2 ARG A 27 -18.001 -3.309 -3.074 1.00 71.44 H new ATOM 0 HG3 ARG A 27 -16.342 -3.772 -3.399 1.00 71.44 H new ATOM 0 HD2 ARG A 27 -15.714 -2.635 -1.162 1.00 73.24 H new ATOM 0 HD3 ARG A 27 -17.432 -2.509 -0.840 1.00 73.24 H new ATOM 0 HE ARG A 27 -16.692 -5.227 -1.570 1.00 74.41 H new ATOM 0 HH11 ARG A 27 -16.694 -2.962 1.186 1.00 51.54 H new ATOM 0 HH12 ARG A 27 -16.698 -4.267 2.377 1.00 51.54 H new ATOM 0 HH21 ARG A 27 -16.630 -6.839 -0.023 1.00 32.53 H new ATOM 0 HH22 ARG A 27 -16.662 -6.438 1.698 1.00 32.53 H new ATOM 484 N PRO A 28 -15.027 -0.109 -6.001 1.00 52.12 N ATOM 485 CA PRO A 28 -15.258 -1.372 -6.767 1.00 44.25 C ATOM 486 C PRO A 28 -14.060 -2.360 -6.723 1.00 65.21 C ATOM 487 O PRO A 28 -14.275 -3.568 -6.585 1.00 13.53 O ATOM 488 CB PRO A 28 -15.528 -0.852 -8.207 1.00 3.53 C ATOM 489 CG PRO A 28 -14.730 0.411 -8.307 1.00 2.43 C ATOM 490 CD PRO A 28 -14.790 1.045 -6.929 1.00 22.01 C ATOM 0 HA PRO A 28 -16.074 -1.961 -6.349 1.00 44.25 H new ATOM 0 HB2 PRO A 28 -15.215 -1.579 -8.956 1.00 3.53 H new ATOM 0 HB3 PRO A 28 -16.590 -0.664 -8.368 1.00 3.53 H new ATOM 0 HG2 PRO A 28 -13.700 0.202 -8.597 1.00 2.43 H new ATOM 0 HG3 PRO A 28 -15.145 1.078 -9.063 1.00 2.43 H new ATOM 0 HD2 PRO A 28 -13.862 1.564 -6.689 1.00 22.01 H new ATOM 0 HD3 PRO A 28 -15.593 1.780 -6.864 1.00 22.01 H new ATOM 498 N SER A 29 -12.820 -1.829 -6.808 1.00 22.55 N ATOM 499 CA SER A 29 -11.596 -2.650 -6.835 1.00 1.14 C ATOM 500 C SER A 29 -10.353 -1.749 -6.755 1.00 53.52 C ATOM 501 O SER A 29 -10.168 -0.861 -7.600 1.00 2.11 O ATOM 502 CB SER A 29 -11.538 -3.510 -8.124 1.00 1.15 C ATOM 503 OG SER A 29 -10.394 -4.350 -8.146 1.00 31.11 O ATOM 0 H SER A 29 -12.643 -0.826 -6.859 1.00 22.55 H new ATOM 0 HA SER A 29 -11.614 -3.317 -5.973 1.00 1.14 H new ATOM 0 HB2 SER A 29 -12.438 -4.120 -8.195 1.00 1.15 H new ATOM 0 HB3 SER A 29 -11.526 -2.857 -8.997 1.00 1.15 H new ATOM 0 HG SER A 29 -9.693 -3.934 -8.690 1.00 31.11 H new ATOM 509 N VAL A 30 -9.520 -1.973 -5.720 1.00 44.34 N ATOM 510 CA VAL A 30 -8.173 -1.381 -5.622 1.00 4.50 C ATOM 511 C VAL A 30 -7.144 -2.431 -6.084 1.00 11.34 C ATOM 512 O VAL A 30 -7.110 -3.548 -5.544 1.00 45.43 O ATOM 513 CB VAL A 30 -7.816 -0.913 -4.151 1.00 61.11 C ATOM 514 CG1 VAL A 30 -6.411 -0.255 -4.097 1.00 12.33 C ATOM 515 CG2 VAL A 30 -8.903 0.032 -3.579 1.00 33.33 C ATOM 0 H VAL A 30 -9.763 -2.569 -4.929 1.00 44.34 H new ATOM 0 HA VAL A 30 -8.150 -0.494 -6.255 1.00 4.50 H new ATOM 0 HB VAL A 30 -7.790 -1.801 -3.520 1.00 61.11 H new ATOM 0 HG11 VAL A 30 -6.194 0.056 -3.075 1.00 12.33 H new ATOM 0 HG12 VAL A 30 -5.660 -0.974 -4.425 1.00 12.33 H new ATOM 0 HG13 VAL A 30 -6.391 0.615 -4.753 1.00 12.33 H new ATOM 0 HG21 VAL A 30 -8.627 0.334 -2.569 1.00 33.33 H new ATOM 0 HG22 VAL A 30 -8.987 0.915 -4.212 1.00 33.33 H new ATOM 0 HG23 VAL A 30 -9.861 -0.488 -3.553 1.00 33.33 H new ATOM 525 N GLN A 31 -6.326 -2.079 -7.090 1.00 11.50 N ATOM 526 CA GLN A 31 -5.279 -2.971 -7.619 1.00 71.05 C ATOM 527 C GLN A 31 -4.075 -2.955 -6.655 1.00 64.31 C ATOM 528 O GLN A 31 -3.597 -1.878 -6.284 1.00 24.23 O ATOM 529 CB GLN A 31 -4.838 -2.515 -9.047 1.00 44.41 C ATOM 530 CG GLN A 31 -5.989 -2.288 -10.058 1.00 12.02 C ATOM 531 CD GLN A 31 -6.880 -3.515 -10.287 1.00 42.35 C ATOM 532 OE1 GLN A 31 -7.888 -3.703 -9.605 1.00 34.03 O ATOM 533 NE2 GLN A 31 -6.512 -4.359 -11.243 1.00 0.35 N ATOM 0 H GLN A 31 -6.371 -1.174 -7.558 1.00 11.50 H new ATOM 0 HA GLN A 31 -5.672 -3.984 -7.697 1.00 71.05 H new ATOM 0 HB2 GLN A 31 -4.270 -1.589 -8.955 1.00 44.41 H new ATOM 0 HB3 GLN A 31 -4.161 -3.265 -9.456 1.00 44.41 H new ATOM 0 HG2 GLN A 31 -6.609 -1.464 -9.705 1.00 12.02 H new ATOM 0 HG3 GLN A 31 -5.563 -1.980 -11.013 1.00 12.02 H new ATOM 0 HE21 GLN A 31 -5.671 -4.174 -11.790 1.00 0.35 H new ATOM 0 HE22 GLN A 31 -7.070 -5.192 -11.430 1.00 0.35 H new ATOM 542 N TYR A 32 -3.613 -4.147 -6.227 1.00 21.03 N ATOM 543 CA TYR A 32 -2.428 -4.280 -5.357 1.00 32.12 C ATOM 544 C TYR A 32 -1.662 -5.579 -5.680 1.00 35.34 C ATOM 545 O TYR A 32 -2.270 -6.572 -6.090 1.00 34.21 O ATOM 546 CB TYR A 32 -2.822 -4.203 -3.855 1.00 34.11 C ATOM 547 CG TYR A 32 -3.816 -5.274 -3.344 1.00 63.24 C ATOM 548 CD1 TYR A 32 -3.380 -6.548 -2.947 1.00 23.23 C ATOM 549 CD2 TYR A 32 -5.185 -5.000 -3.218 1.00 54.31 C ATOM 550 CE1 TYR A 32 -4.264 -7.492 -2.459 1.00 24.23 C ATOM 551 CE2 TYR A 32 -6.064 -5.945 -2.721 1.00 32.11 C ATOM 552 CZ TYR A 32 -5.594 -7.185 -2.345 1.00 22.21 C ATOM 553 OH TYR A 32 -6.464 -8.125 -1.844 1.00 31.31 O ATOM 0 H TYR A 32 -4.047 -5.037 -6.472 1.00 21.03 H new ATOM 0 HA TYR A 32 -1.760 -3.442 -5.557 1.00 32.12 H new ATOM 0 HB2 TYR A 32 -1.911 -4.272 -3.260 1.00 34.11 H new ATOM 0 HB3 TYR A 32 -3.253 -3.220 -3.666 1.00 34.11 H new ATOM 0 HD1 TYR A 32 -2.332 -6.796 -3.025 1.00 23.23 H new ATOM 0 HD2 TYR A 32 -5.561 -4.032 -3.515 1.00 54.31 H new ATOM 0 HE1 TYR A 32 -3.907 -8.469 -2.168 1.00 24.23 H new ATOM 0 HE2 TYR A 32 -7.115 -5.712 -2.628 1.00 32.11 H new ATOM 0 HH TYR A 32 -5.956 -8.840 -1.407 1.00 31.31 H new ATOM 563 N THR A 33 -0.323 -5.545 -5.506 1.00 61.12 N ATOM 564 CA THR A 33 0.567 -6.682 -5.792 1.00 61.44 C ATOM 565 C THR A 33 1.649 -6.770 -4.695 1.00 74.53 C ATOM 566 O THR A 33 2.511 -5.896 -4.602 1.00 62.11 O ATOM 567 CB THR A 33 1.251 -6.522 -7.206 1.00 13.35 C ATOM 568 OG1 THR A 33 0.238 -6.410 -8.229 1.00 3.33 O ATOM 569 CG2 THR A 33 2.199 -7.701 -7.548 1.00 2.40 C ATOM 0 H THR A 33 0.170 -4.721 -5.161 1.00 61.12 H new ATOM 0 HA THR A 33 -0.026 -7.596 -5.803 1.00 61.44 H new ATOM 0 HB THR A 33 1.856 -5.616 -7.167 1.00 13.35 H new ATOM 0 HG1 THR A 33 0.667 -6.309 -9.104 1.00 3.33 H new ATOM 0 HG21 THR A 33 2.642 -7.539 -8.531 1.00 2.40 H new ATOM 0 HG22 THR A 33 2.989 -7.761 -6.800 1.00 2.40 H new ATOM 0 HG23 THR A 33 1.633 -8.633 -7.554 1.00 2.40 H new ATOM 577 N GLU A 34 1.591 -7.831 -3.877 1.00 52.25 N ATOM 578 CA GLU A 34 2.572 -8.083 -2.807 1.00 31.14 C ATOM 579 C GLU A 34 3.771 -8.874 -3.401 1.00 32.33 C ATOM 580 O GLU A 34 3.573 -9.775 -4.221 1.00 62.24 O ATOM 581 CB GLU A 34 1.843 -8.828 -1.642 1.00 15.32 C ATOM 582 CG GLU A 34 2.670 -9.059 -0.344 1.00 65.14 C ATOM 583 CD GLU A 34 3.536 -10.336 -0.372 1.00 43.12 C ATOM 584 OE1 GLU A 34 2.978 -11.442 -0.190 1.00 23.10 O ATOM 585 OE2 GLU A 34 4.772 -10.239 -0.567 1.00 62.43 O ATOM 0 H GLU A 34 0.861 -8.541 -3.938 1.00 52.25 H new ATOM 0 HA GLU A 34 2.981 -7.160 -2.396 1.00 31.14 H new ATOM 0 HB2 GLU A 34 0.949 -8.262 -1.381 1.00 15.32 H new ATOM 0 HB3 GLU A 34 1.510 -9.798 -2.012 1.00 15.32 H new ATOM 0 HG2 GLU A 34 3.317 -8.197 -0.179 1.00 65.14 H new ATOM 0 HG3 GLU A 34 1.988 -9.113 0.505 1.00 65.14 H new ATOM 592 N THR A 35 5.008 -8.502 -2.996 1.00 4.24 N ATOM 593 CA THR A 35 6.261 -9.021 -3.585 1.00 72.03 C ATOM 594 C THR A 35 7.351 -9.120 -2.484 1.00 43.01 C ATOM 595 O THR A 35 7.804 -8.098 -1.972 1.00 23.33 O ATOM 596 CB THR A 35 6.758 -8.081 -4.744 1.00 14.23 C ATOM 597 OG1 THR A 35 5.697 -7.831 -5.681 1.00 4.53 O ATOM 598 CG2 THR A 35 7.968 -8.661 -5.499 1.00 53.53 C ATOM 0 H THR A 35 5.164 -7.828 -2.246 1.00 4.24 H new ATOM 0 HA THR A 35 6.070 -10.011 -4.000 1.00 72.03 H new ATOM 0 HB THR A 35 7.070 -7.149 -4.272 1.00 14.23 H new ATOM 0 HG1 THR A 35 6.022 -7.243 -6.395 1.00 4.53 H new ATOM 0 HG21 THR A 35 8.269 -7.972 -6.288 1.00 53.53 H new ATOM 0 HG22 THR A 35 8.796 -8.802 -4.805 1.00 53.53 H new ATOM 0 HG23 THR A 35 7.696 -9.620 -5.940 1.00 53.53 H new ATOM 606 N THR A 36 7.741 -10.351 -2.105 1.00 63.12 N ATOM 607 CA THR A 36 8.766 -10.599 -1.065 1.00 22.34 C ATOM 608 C THR A 36 10.185 -10.580 -1.675 1.00 60.43 C ATOM 609 O THR A 36 10.386 -11.003 -2.818 1.00 53.51 O ATOM 610 CB THR A 36 8.499 -11.963 -0.344 1.00 22.34 C ATOM 611 OG1 THR A 36 7.116 -12.021 0.063 1.00 45.42 O ATOM 612 CG2 THR A 36 9.396 -12.164 0.900 1.00 5.43 C ATOM 0 H THR A 36 7.356 -11.205 -2.509 1.00 63.12 H new ATOM 0 HA THR A 36 8.701 -9.799 -0.328 1.00 22.34 H new ATOM 0 HB THR A 36 8.735 -12.757 -1.053 1.00 22.34 H new ATOM 0 HG1 THR A 36 6.943 -12.874 0.514 1.00 45.42 H new ATOM 0 HG21 THR A 36 9.169 -13.125 1.361 1.00 5.43 H new ATOM 0 HG22 THR A 36 10.444 -12.144 0.600 1.00 5.43 H new ATOM 0 HG23 THR A 36 9.208 -11.365 1.617 1.00 5.43 H new ATOM 620 N ARG A 37 11.147 -10.045 -0.908 1.00 41.44 N ATOM 621 CA ARG A 37 12.566 -9.976 -1.288 1.00 54.13 C ATOM 622 C ARG A 37 13.414 -9.849 -0.006 1.00 61.43 C ATOM 623 O ARG A 37 13.225 -8.894 0.754 1.00 54.12 O ATOM 624 CB ARG A 37 12.821 -8.777 -2.232 1.00 11.21 C ATOM 625 CG ARG A 37 14.303 -8.533 -2.598 1.00 61.42 C ATOM 626 CD ARG A 37 14.479 -7.414 -3.639 1.00 55.51 C ATOM 627 NE ARG A 37 13.874 -6.134 -3.205 1.00 50.32 N ATOM 628 CZ ARG A 37 12.789 -5.556 -3.751 1.00 35.11 C ATOM 629 NH1 ARG A 37 12.149 -6.125 -4.769 1.00 34.45 N ATOM 630 NH2 ARG A 37 12.340 -4.411 -3.263 1.00 14.23 N ATOM 0 H ARG A 37 10.957 -9.641 0.009 1.00 41.44 H new ATOM 0 HA ARG A 37 12.846 -10.883 -1.824 1.00 54.13 H new ATOM 0 HB2 ARG A 37 12.257 -8.932 -3.152 1.00 11.21 H new ATOM 0 HB3 ARG A 37 12.426 -7.876 -1.764 1.00 11.21 H new ATOM 0 HG2 ARG A 37 14.858 -8.276 -1.696 1.00 61.42 H new ATOM 0 HG3 ARG A 37 14.734 -9.456 -2.986 1.00 61.42 H new ATOM 0 HD2 ARG A 37 15.542 -7.264 -3.829 1.00 55.51 H new ATOM 0 HD3 ARG A 37 14.027 -7.725 -4.581 1.00 55.51 H new ATOM 0 HE ARG A 37 14.318 -5.649 -2.425 1.00 50.32 H new ATOM 0 HH11 ARG A 37 12.480 -7.013 -5.147 1.00 34.45 H new ATOM 0 HH12 ARG A 37 11.328 -5.673 -5.172 1.00 34.45 H new ATOM 0 HH21 ARG A 37 12.816 -3.970 -2.476 1.00 14.23 H new ATOM 0 HH22 ARG A 37 11.518 -3.969 -3.674 1.00 14.23 H new ATOM 644 N ASN A 38 14.309 -10.838 0.226 1.00 14.13 N ATOM 645 CA ASN A 38 15.238 -10.883 1.398 1.00 63.31 C ATOM 646 C ASN A 38 14.456 -11.083 2.728 1.00 14.11 C ATOM 647 O ASN A 38 14.990 -10.832 3.819 1.00 72.14 O ATOM 648 CB ASN A 38 16.146 -9.600 1.460 1.00 30.41 C ATOM 649 CG ASN A 38 17.127 -9.405 0.284 1.00 73.21 C ATOM 650 OD1 ASN A 38 16.816 -9.923 -0.899 1.00 52.24 O flip ATOM 651 ND2 ASN A 38 18.173 -8.772 0.440 1.00 4.30 N flip ATOM 0 H ASN A 38 14.414 -11.639 -0.397 1.00 14.13 H new ATOM 0 HA ASN A 38 15.894 -11.744 1.265 1.00 63.31 H new ATOM 0 HB2 ASN A 38 15.499 -8.724 1.516 1.00 30.41 H new ATOM 0 HB3 ASN A 38 16.721 -9.631 2.385 1.00 30.41 H new ATOM 0 HD21 ASN A 38 18.400 -8.379 1.354 1.00 4.30 H new ATOM 0 HD22 ASN A 38 18.812 -8.641 -0.345 1.00 4.30 H new ATOM 658 N GLY A 39 13.192 -11.579 2.613 1.00 4.31 N ATOM 659 CA GLY A 39 12.277 -11.732 3.757 1.00 0.42 C ATOM 660 C GLY A 39 11.377 -10.512 3.960 1.00 71.53 C ATOM 661 O GLY A 39 10.394 -10.574 4.703 1.00 21.43 O ATOM 0 H GLY A 39 12.790 -11.880 1.725 1.00 4.31 H new ATOM 0 HA2 GLY A 39 11.656 -12.615 3.605 1.00 0.42 H new ATOM 0 HA3 GLY A 39 12.859 -11.904 4.662 1.00 0.42 H new ATOM 665 N ARG A 40 11.717 -9.405 3.267 1.00 41.14 N ATOM 666 CA ARG A 40 11.008 -8.119 3.350 1.00 63.22 C ATOM 667 C ARG A 40 10.007 -8.032 2.189 1.00 63.44 C ATOM 668 O ARG A 40 10.408 -7.998 1.019 1.00 51.23 O ATOM 669 CB ARG A 40 12.029 -6.951 3.242 1.00 5.34 C ATOM 670 CG ARG A 40 13.255 -7.084 4.167 1.00 24.35 C ATOM 671 CD ARG A 40 14.259 -5.932 3.990 1.00 54.45 C ATOM 672 NE ARG A 40 15.421 -6.041 4.898 1.00 61.22 N ATOM 673 CZ ARG A 40 16.484 -5.214 4.885 1.00 61.22 C ATOM 674 NH1 ARG A 40 16.546 -4.199 4.017 1.00 33.23 N ATOM 675 NH2 ARG A 40 17.481 -5.401 5.744 1.00 23.11 N ATOM 0 H ARG A 40 12.508 -9.384 2.623 1.00 41.14 H new ATOM 0 HA ARG A 40 10.483 -8.047 4.302 1.00 63.22 H new ATOM 0 HB2 ARG A 40 12.374 -6.882 2.210 1.00 5.34 H new ATOM 0 HB3 ARG A 40 11.517 -6.016 3.471 1.00 5.34 H new ATOM 0 HG2 ARG A 40 12.921 -7.114 5.204 1.00 24.35 H new ATOM 0 HG3 ARG A 40 13.756 -8.031 3.966 1.00 24.35 H new ATOM 0 HD2 ARG A 40 14.610 -5.917 2.958 1.00 54.45 H new ATOM 0 HD3 ARG A 40 13.752 -4.984 4.168 1.00 54.45 H new ATOM 0 HE ARG A 40 15.417 -6.797 5.583 1.00 61.22 H new ATOM 0 HH11 ARG A 40 15.784 -4.045 3.357 1.00 33.23 H new ATOM 0 HH12 ARG A 40 17.355 -3.578 4.015 1.00 33.23 H new ATOM 0 HH21 ARG A 40 17.441 -6.170 6.412 1.00 23.11 H new ATOM 0 HH22 ARG A 40 18.286 -4.775 5.735 1.00 23.11 H new ATOM 689 N ARG A 41 8.715 -7.996 2.505 1.00 34.14 N ATOM 690 CA ARG A 41 7.646 -7.935 1.494 1.00 61.34 C ATOM 691 C ARG A 41 7.247 -6.473 1.223 1.00 14.53 C ATOM 692 O ARG A 41 7.379 -5.613 2.105 1.00 30.43 O ATOM 693 CB ARG A 41 6.413 -8.819 1.895 1.00 34.12 C ATOM 694 CG ARG A 41 5.840 -8.653 3.330 1.00 31.13 C ATOM 695 CD ARG A 41 6.632 -9.418 4.417 1.00 65.30 C ATOM 696 NE ARG A 41 6.728 -10.861 4.117 1.00 25.20 N ATOM 697 CZ ARG A 41 7.249 -11.803 4.924 1.00 51.33 C ATOM 698 NH1 ARG A 41 7.743 -11.498 6.124 1.00 43.23 N ATOM 699 NH2 ARG A 41 7.265 -13.068 4.520 1.00 34.53 N ATOM 0 H ARG A 41 8.373 -8.008 3.466 1.00 34.14 H new ATOM 0 HA ARG A 41 8.033 -8.353 0.565 1.00 61.34 H new ATOM 0 HB2 ARG A 41 5.610 -8.614 1.188 1.00 34.12 H new ATOM 0 HB3 ARG A 41 6.693 -9.864 1.765 1.00 34.12 H new ATOM 0 HG2 ARG A 41 5.826 -7.593 3.584 1.00 31.13 H new ATOM 0 HG3 ARG A 41 4.806 -8.997 3.339 1.00 31.13 H new ATOM 0 HD2 ARG A 41 7.634 -8.997 4.500 1.00 65.30 H new ATOM 0 HD3 ARG A 41 6.148 -9.280 5.384 1.00 65.30 H new ATOM 0 HE ARG A 41 6.366 -11.172 3.215 1.00 25.20 H new ATOM 0 HH11 ARG A 41 7.732 -10.531 6.450 1.00 43.23 H new ATOM 0 HH12 ARG A 41 8.132 -12.231 6.717 1.00 43.23 H new ATOM 0 HH21 ARG A 41 6.885 -13.317 3.607 1.00 34.53 H new ATOM 0 HH22 ARG A 41 7.657 -13.791 5.123 1.00 34.53 H new ATOM 713 N GLN A 42 6.800 -6.197 -0.018 1.00 2.13 N ATOM 714 CA GLN A 42 6.358 -4.859 -0.445 1.00 3.40 C ATOM 715 C GLN A 42 4.964 -4.963 -1.072 1.00 73.44 C ATOM 716 O GLN A 42 4.668 -5.937 -1.754 1.00 34.13 O ATOM 717 CB GLN A 42 7.361 -4.217 -1.454 1.00 72.51 C ATOM 718 CG GLN A 42 7.496 -4.941 -2.808 1.00 23.41 C ATOM 719 CD GLN A 42 8.368 -4.209 -3.825 1.00 25.22 C ATOM 720 OE1 GLN A 42 9.575 -4.428 -3.913 1.00 30.41 O ATOM 721 NE2 GLN A 42 7.763 -3.319 -4.592 1.00 4.30 N ATOM 0 H GLN A 42 6.736 -6.900 -0.754 1.00 2.13 H new ATOM 0 HA GLN A 42 6.320 -4.212 0.431 1.00 3.40 H new ATOM 0 HB2 GLN A 42 7.053 -3.188 -1.641 1.00 72.51 H new ATOM 0 HB3 GLN A 42 8.344 -4.175 -0.985 1.00 72.51 H new ATOM 0 HG2 GLN A 42 7.913 -5.934 -2.637 1.00 23.41 H new ATOM 0 HG3 GLN A 42 6.502 -5.082 -3.233 1.00 23.41 H new ATOM 0 HE21 GLN A 42 6.760 -3.160 -4.495 1.00 4.30 H new ATOM 0 HE22 GLN A 42 8.299 -2.791 -5.281 1.00 4.30 H new ATOM 730 N LEU A 43 4.104 -3.965 -0.823 1.00 35.33 N ATOM 731 CA LEU A 43 2.757 -3.907 -1.418 1.00 14.22 C ATOM 732 C LEU A 43 2.705 -2.768 -2.434 1.00 13.50 C ATOM 733 O LEU A 43 2.764 -1.605 -2.054 1.00 24.03 O ATOM 734 CB LEU A 43 1.684 -3.710 -0.313 1.00 3.54 C ATOM 735 CG LEU A 43 0.198 -3.820 -0.773 1.00 31.51 C ATOM 736 CD1 LEU A 43 -0.083 -5.189 -1.430 1.00 13.00 C ATOM 737 CD2 LEU A 43 -0.773 -3.540 0.401 1.00 2.34 C ATOM 0 H LEU A 43 4.318 -3.180 -0.208 1.00 35.33 H new ATOM 0 HA LEU A 43 2.544 -4.848 -1.926 1.00 14.22 H new ATOM 0 HB2 LEU A 43 1.857 -4.449 0.469 1.00 3.54 H new ATOM 0 HB3 LEU A 43 1.832 -2.729 0.138 1.00 3.54 H new ATOM 0 HG LEU A 43 0.024 -3.054 -1.529 1.00 31.51 H new ATOM 0 HD11 LEU A 43 -1.127 -5.236 -1.740 1.00 13.00 H new ATOM 0 HD12 LEU A 43 0.561 -5.314 -2.301 1.00 13.00 H new ATOM 0 HD13 LEU A 43 0.119 -5.985 -0.713 1.00 13.00 H new ATOM 0 HD21 LEU A 43 -1.802 -3.624 0.050 1.00 2.34 H new ATOM 0 HD22 LEU A 43 -0.601 -4.265 1.197 1.00 2.34 H new ATOM 0 HD23 LEU A 43 -0.601 -2.534 0.783 1.00 2.34 H new ATOM 749 N THR A 44 2.613 -3.131 -3.717 1.00 24.34 N ATOM 750 CA THR A 44 2.538 -2.190 -4.839 1.00 43.24 C ATOM 751 C THR A 44 1.060 -1.910 -5.184 1.00 44.35 C ATOM 752 O THR A 44 0.377 -2.753 -5.767 1.00 64.34 O ATOM 753 CB THR A 44 3.295 -2.794 -6.067 1.00 12.12 C ATOM 754 OG1 THR A 44 4.678 -2.980 -5.722 1.00 34.31 O ATOM 755 CG2 THR A 44 3.189 -1.922 -7.330 1.00 11.23 C ATOM 0 H THR A 44 2.588 -4.107 -4.011 1.00 24.34 H new ATOM 0 HA THR A 44 3.009 -1.245 -4.567 1.00 43.24 H new ATOM 0 HB THR A 44 2.822 -3.747 -6.303 1.00 12.12 H new ATOM 0 HG1 THR A 44 5.083 -3.631 -6.333 1.00 34.31 H new ATOM 0 HG21 THR A 44 3.735 -2.396 -8.146 1.00 11.23 H new ATOM 0 HG22 THR A 44 2.141 -1.813 -7.610 1.00 11.23 H new ATOM 0 HG23 THR A 44 3.616 -0.939 -7.130 1.00 11.23 H new ATOM 763 N ILE A 45 0.588 -0.717 -4.800 1.00 60.25 N ATOM 764 CA ILE A 45 -0.808 -0.284 -4.967 1.00 63.55 C ATOM 765 C ILE A 45 -0.898 0.677 -6.166 1.00 20.21 C ATOM 766 O ILE A 45 -0.064 1.571 -6.312 1.00 13.04 O ATOM 767 CB ILE A 45 -1.316 0.426 -3.656 1.00 33.52 C ATOM 768 CG1 ILE A 45 -1.115 -0.517 -2.423 1.00 3.20 C ATOM 769 CG2 ILE A 45 -2.792 0.887 -3.787 1.00 25.44 C ATOM 770 CD1 ILE A 45 -1.475 0.097 -1.088 1.00 72.32 C ATOM 0 H ILE A 45 1.176 -0.011 -4.356 1.00 60.25 H new ATOM 0 HA ILE A 45 -1.440 -1.153 -5.153 1.00 63.55 H new ATOM 0 HB ILE A 45 -0.721 1.326 -3.502 1.00 33.52 H new ATOM 0 HG12 ILE A 45 -1.716 -1.414 -2.568 1.00 3.20 H new ATOM 0 HG13 ILE A 45 -0.072 -0.834 -2.392 1.00 3.20 H new ATOM 0 HG21 ILE A 45 -3.105 1.372 -2.862 1.00 25.44 H new ATOM 0 HG22 ILE A 45 -2.881 1.591 -4.614 1.00 25.44 H new ATOM 0 HG23 ILE A 45 -3.428 0.022 -3.976 1.00 25.44 H new ATOM 0 HD11 ILE A 45 -1.303 -0.630 -0.295 1.00 72.32 H new ATOM 0 HD12 ILE A 45 -0.856 0.977 -0.914 1.00 72.32 H new ATOM 0 HD13 ILE A 45 -2.526 0.387 -1.093 1.00 72.32 H new ATOM 782 N ARG A 46 -1.906 0.463 -7.024 1.00 30.13 N ATOM 783 CA ARG A 46 -2.138 1.259 -8.241 1.00 3.53 C ATOM 784 C ARG A 46 -3.573 1.793 -8.211 1.00 13.52 C ATOM 785 O ARG A 46 -4.515 1.033 -7.930 1.00 74.20 O ATOM 786 CB ARG A 46 -1.950 0.376 -9.503 1.00 21.32 C ATOM 787 CG ARG A 46 -0.600 -0.374 -9.596 1.00 71.31 C ATOM 788 CD ARG A 46 -0.556 -1.308 -10.814 1.00 42.33 C ATOM 789 NE ARG A 46 0.673 -2.125 -10.874 1.00 5.44 N ATOM 790 CZ ARG A 46 0.720 -3.405 -11.302 1.00 44.04 C ATOM 791 NH1 ARG A 46 -0.386 -4.032 -11.706 1.00 50.43 N ATOM 792 NH2 ARG A 46 1.877 -4.046 -11.343 1.00 65.55 N ATOM 0 H ARG A 46 -2.594 -0.278 -6.891 1.00 30.13 H new ATOM 0 HA ARG A 46 -1.425 2.083 -8.276 1.00 3.53 H new ATOM 0 HB2 ARG A 46 -2.756 -0.357 -9.535 1.00 21.32 H new ATOM 0 HB3 ARG A 46 -2.057 1.007 -10.386 1.00 21.32 H new ATOM 0 HG2 ARG A 46 0.214 0.348 -9.660 1.00 71.31 H new ATOM 0 HG3 ARG A 46 -0.441 -0.953 -8.686 1.00 71.31 H new ATOM 0 HD2 ARG A 46 -1.423 -1.968 -10.790 1.00 42.33 H new ATOM 0 HD3 ARG A 46 -0.634 -0.713 -11.724 1.00 42.33 H new ATOM 0 HE ARG A 46 1.546 -1.693 -10.571 1.00 5.44 H new ATOM 0 HH11 ARG A 46 -1.282 -3.544 -11.694 1.00 50.43 H new ATOM 0 HH12 ARG A 46 -0.336 -4.999 -12.027 1.00 50.43 H new ATOM 0 HH21 ARG A 46 2.733 -3.573 -11.051 1.00 65.55 H new ATOM 0 HH22 ARG A 46 1.913 -5.013 -11.666 1.00 65.55 H new ATOM 806 N SER A 47 -3.736 3.094 -8.490 1.00 11.02 N ATOM 807 CA SER A 47 -5.053 3.719 -8.671 1.00 24.04 C ATOM 808 C SER A 47 -4.980 4.744 -9.821 1.00 54.23 C ATOM 809 O SER A 47 -3.985 5.468 -9.959 1.00 62.22 O ATOM 810 CB SER A 47 -5.537 4.386 -7.359 1.00 21.34 C ATOM 811 OG SER A 47 -5.564 3.471 -6.270 1.00 60.11 O ATOM 0 H SER A 47 -2.957 3.743 -8.597 1.00 11.02 H new ATOM 0 HA SER A 47 -5.780 2.949 -8.929 1.00 24.04 H new ATOM 0 HB2 SER A 47 -4.880 5.221 -7.114 1.00 21.34 H new ATOM 0 HB3 SER A 47 -6.535 4.799 -7.510 1.00 21.34 H new ATOM 0 HG SER A 47 -5.556 3.968 -5.425 1.00 60.11 H new ATOM 817 N ASN A 48 -6.053 4.781 -10.633 1.00 50.25 N ATOM 818 CA ASN A 48 -6.198 5.699 -11.794 1.00 32.31 C ATOM 819 C ASN A 48 -6.490 7.146 -11.343 1.00 1.53 C ATOM 820 O ASN A 48 -6.406 8.085 -12.144 1.00 72.52 O ATOM 821 CB ASN A 48 -7.341 5.186 -12.721 1.00 53.21 C ATOM 822 CG ASN A 48 -8.714 5.143 -12.024 1.00 14.34 C ATOM 823 OD1 ASN A 48 -9.042 4.169 -11.347 1.00 45.33 O ATOM 824 ND2 ASN A 48 -9.522 6.184 -12.185 1.00 41.21 N ATOM 0 H ASN A 48 -6.858 4.168 -10.505 1.00 50.25 H new ATOM 0 HA ASN A 48 -5.255 5.709 -12.340 1.00 32.31 H new ATOM 0 HB2 ASN A 48 -7.406 5.830 -13.598 1.00 53.21 H new ATOM 0 HB3 ASN A 48 -7.090 4.187 -13.077 1.00 53.21 H new ATOM 0 HD21 ASN A 48 -10.441 6.190 -11.742 1.00 41.21 H new ATOM 0 HD22 ASN A 48 -9.224 6.978 -12.752 1.00 41.21 H new ATOM 831 N ASP A 49 -6.835 7.301 -10.061 1.00 25.52 N ATOM 832 CA ASP A 49 -7.225 8.584 -9.460 1.00 12.20 C ATOM 833 C ASP A 49 -6.268 8.949 -8.306 1.00 44.43 C ATOM 834 O ASP A 49 -6.008 8.121 -7.429 1.00 61.32 O ATOM 835 CB ASP A 49 -8.694 8.486 -8.971 1.00 41.23 C ATOM 836 CG ASP A 49 -9.114 9.633 -8.030 1.00 42.25 C ATOM 837 OD1 ASP A 49 -9.107 10.811 -8.444 1.00 11.13 O ATOM 838 OD2 ASP A 49 -9.426 9.353 -6.863 1.00 52.43 O ATOM 0 H ASP A 49 -6.852 6.526 -9.399 1.00 25.52 H new ATOM 0 HA ASP A 49 -7.155 9.379 -10.203 1.00 12.20 H new ATOM 0 HB2 ASP A 49 -9.356 8.478 -9.837 1.00 41.23 H new ATOM 0 HB3 ASP A 49 -8.833 7.536 -8.455 1.00 41.23 H new ATOM 843 N LYS A 50 -5.801 10.217 -8.314 1.00 42.00 N ATOM 844 CA LYS A 50 -4.819 10.749 -7.351 1.00 34.11 C ATOM 845 C LYS A 50 -5.406 10.816 -5.929 1.00 41.21 C ATOM 846 O LYS A 50 -4.683 10.636 -4.954 1.00 42.05 O ATOM 847 CB LYS A 50 -4.355 12.172 -7.785 1.00 55.14 C ATOM 848 CG LYS A 50 -3.159 12.730 -6.967 1.00 22.31 C ATOM 849 CD LYS A 50 -2.828 14.213 -7.289 1.00 72.21 C ATOM 850 CE LYS A 50 -4.003 15.173 -7.004 1.00 31.30 C ATOM 851 NZ LYS A 50 -3.634 16.597 -7.266 1.00 21.54 N ATOM 0 H LYS A 50 -6.102 10.908 -9.001 1.00 42.00 H new ATOM 0 HA LYS A 50 -3.966 10.071 -7.342 1.00 34.11 H new ATOM 0 HB2 LYS A 50 -4.079 12.146 -8.839 1.00 55.14 H new ATOM 0 HB3 LYS A 50 -5.196 12.860 -7.693 1.00 55.14 H new ATOM 0 HG2 LYS A 50 -3.381 12.638 -5.904 1.00 22.31 H new ATOM 0 HG3 LYS A 50 -2.278 12.118 -7.163 1.00 22.31 H new ATOM 0 HD2 LYS A 50 -1.964 14.522 -6.701 1.00 72.21 H new ATOM 0 HD3 LYS A 50 -2.545 14.296 -8.338 1.00 72.21 H new ATOM 0 HE2 LYS A 50 -4.855 14.898 -7.626 1.00 31.30 H new ATOM 0 HE3 LYS A 50 -4.317 15.064 -5.966 1.00 31.30 H new ATOM 0 HZ1 LYS A 50 -4.449 17.210 -7.063 1.00 21.54 H new ATOM 0 HZ2 LYS A 50 -2.837 16.867 -6.655 1.00 21.54 H new ATOM 0 HZ3 LYS A 50 -3.358 16.706 -8.263 1.00 21.54 H new ATOM 865 N ASN A 51 -6.726 11.079 -5.836 1.00 42.25 N ATOM 866 CA ASN A 51 -7.441 11.233 -4.548 1.00 63.52 C ATOM 867 C ASN A 51 -7.554 9.881 -3.823 1.00 71.22 C ATOM 868 O ASN A 51 -7.543 9.825 -2.588 1.00 40.11 O ATOM 869 CB ASN A 51 -8.854 11.841 -4.788 1.00 14.53 C ATOM 870 CG ASN A 51 -8.843 13.193 -5.519 1.00 5.02 C ATOM 871 OD1 ASN A 51 -9.718 13.470 -6.344 1.00 3.23 O ATOM 872 ND2 ASN A 51 -7.893 14.065 -5.199 1.00 22.32 N ATOM 0 H ASN A 51 -7.328 11.191 -6.651 1.00 42.25 H new ATOM 0 HA ASN A 51 -6.870 11.912 -3.915 1.00 63.52 H new ATOM 0 HB2 ASN A 51 -9.448 11.133 -5.366 1.00 14.53 H new ATOM 0 HB3 ASN A 51 -9.352 11.965 -3.826 1.00 14.53 H new ATOM 0 HD21 ASN A 51 -7.877 14.986 -5.638 1.00 22.32 H new ATOM 0 HD22 ASN A 51 -7.180 13.814 -4.514 1.00 22.32 H new ATOM 879 N GLU A 52 -7.658 8.803 -4.629 1.00 0.43 N ATOM 880 CA GLU A 52 -7.706 7.417 -4.141 1.00 2.25 C ATOM 881 C GLU A 52 -6.324 7.012 -3.601 1.00 52.41 C ATOM 882 O GLU A 52 -6.211 6.474 -2.499 1.00 22.32 O ATOM 883 CB GLU A 52 -8.143 6.467 -5.287 1.00 62.33 C ATOM 884 CG GLU A 52 -8.403 5.005 -4.858 1.00 62.41 C ATOM 885 CD GLU A 52 -9.533 4.866 -3.823 1.00 61.13 C ATOM 886 OE1 GLU A 52 -10.713 5.092 -4.184 1.00 11.11 O ATOM 887 OE2 GLU A 52 -9.251 4.540 -2.650 1.00 32.12 O ATOM 0 H GLU A 52 -7.711 8.876 -5.645 1.00 0.43 H new ATOM 0 HA GLU A 52 -8.435 7.342 -3.334 1.00 2.25 H new ATOM 0 HB2 GLU A 52 -9.051 6.864 -5.742 1.00 62.33 H new ATOM 0 HB3 GLU A 52 -7.372 6.472 -6.058 1.00 62.33 H new ATOM 0 HG2 GLU A 52 -8.652 4.414 -5.739 1.00 62.41 H new ATOM 0 HG3 GLU A 52 -7.486 4.587 -4.443 1.00 62.41 H new ATOM 894 N VAL A 53 -5.286 7.293 -4.423 1.00 42.42 N ATOM 895 CA VAL A 53 -3.864 7.120 -4.052 1.00 31.41 C ATOM 896 C VAL A 53 -3.554 7.818 -2.718 1.00 13.42 C ATOM 897 O VAL A 53 -3.003 7.210 -1.805 1.00 21.43 O ATOM 898 CB VAL A 53 -2.929 7.710 -5.177 1.00 42.51 C ATOM 899 CG1 VAL A 53 -1.427 7.668 -4.785 1.00 4.10 C ATOM 900 CG2 VAL A 53 -3.172 6.983 -6.514 1.00 22.33 C ATOM 0 H VAL A 53 -5.414 7.649 -5.370 1.00 42.42 H new ATOM 0 HA VAL A 53 -3.676 6.052 -3.943 1.00 31.41 H new ATOM 0 HB VAL A 53 -3.190 8.762 -5.295 1.00 42.51 H new ATOM 0 HG11 VAL A 53 -0.828 8.086 -5.594 1.00 4.10 H new ATOM 0 HG12 VAL A 53 -1.271 8.253 -3.879 1.00 4.10 H new ATOM 0 HG13 VAL A 53 -1.126 6.636 -4.607 1.00 4.10 H new ATOM 0 HG21 VAL A 53 -2.519 7.402 -7.280 1.00 22.33 H new ATOM 0 HG22 VAL A 53 -2.957 5.921 -6.395 1.00 22.33 H new ATOM 0 HG23 VAL A 53 -4.212 7.111 -6.814 1.00 22.33 H new ATOM 910 N ASP A 54 -3.995 9.083 -2.632 1.00 12.11 N ATOM 911 CA ASP A 54 -3.716 9.990 -1.512 1.00 23.41 C ATOM 912 C ASP A 54 -4.338 9.450 -0.217 1.00 30.41 C ATOM 913 O ASP A 54 -3.707 9.477 0.832 1.00 13.40 O ATOM 914 CB ASP A 54 -4.278 11.398 -1.848 1.00 74.32 C ATOM 915 CG ASP A 54 -3.803 12.504 -0.888 1.00 33.40 C ATOM 916 OD1 ASP A 54 -2.670 13.013 -1.071 1.00 31.10 O ATOM 917 OD2 ASP A 54 -4.553 12.902 0.025 1.00 70.12 O ATOM 0 H ASP A 54 -4.569 9.512 -3.358 1.00 12.11 H new ATOM 0 HA ASP A 54 -2.639 10.061 -1.359 1.00 23.41 H new ATOM 0 HB2 ASP A 54 -3.986 11.662 -2.864 1.00 74.32 H new ATOM 0 HB3 ASP A 54 -5.367 11.358 -1.830 1.00 74.32 H new ATOM 922 N ARG A 55 -5.570 8.915 -0.348 1.00 4.13 N ATOM 923 CA ARG A 55 -6.361 8.353 0.767 1.00 61.30 C ATOM 924 C ARG A 55 -5.662 7.127 1.400 1.00 75.01 C ATOM 925 O ARG A 55 -5.584 7.009 2.630 1.00 52.33 O ATOM 926 CB ARG A 55 -7.775 7.970 0.238 1.00 4.23 C ATOM 927 CG ARG A 55 -8.753 7.327 1.259 1.00 14.12 C ATOM 928 CD ARG A 55 -8.929 8.141 2.556 1.00 55.31 C ATOM 929 NE ARG A 55 -9.147 9.576 2.310 1.00 51.32 N ATOM 930 CZ ARG A 55 -9.007 10.540 3.229 1.00 32.12 C ATOM 931 NH1 ARG A 55 -8.665 10.244 4.483 1.00 50.00 N ATOM 932 NH2 ARG A 55 -9.166 11.810 2.886 1.00 15.51 N ATOM 0 H ARG A 55 -6.051 8.861 -1.246 1.00 4.13 H new ATOM 0 HA ARG A 55 -6.452 9.106 1.550 1.00 61.30 H new ATOM 0 HB2 ARG A 55 -8.244 8.869 -0.162 1.00 4.23 H new ATOM 0 HB3 ARG A 55 -7.650 7.278 -0.595 1.00 4.23 H new ATOM 0 HG2 ARG A 55 -9.727 7.203 0.785 1.00 14.12 H new ATOM 0 HG3 ARG A 55 -8.393 6.330 1.514 1.00 14.12 H new ATOM 0 HD2 ARG A 55 -9.774 7.742 3.117 1.00 55.31 H new ATOM 0 HD3 ARG A 55 -8.044 8.015 3.180 1.00 55.31 H new ATOM 0 HE ARG A 55 -9.425 9.857 1.370 1.00 51.32 H new ATOM 0 HH11 ARG A 55 -8.506 9.273 4.753 1.00 50.00 H new ATOM 0 HH12 ARG A 55 -8.562 10.988 5.173 1.00 50.00 H new ATOM 0 HH21 ARG A 55 -9.395 12.053 1.922 1.00 15.51 H new ATOM 0 HH22 ARG A 55 -9.059 12.544 3.586 1.00 15.51 H new ATOM 946 N ILE A 56 -5.158 6.227 0.539 1.00 30.11 N ATOM 947 CA ILE A 56 -4.463 4.998 0.964 1.00 12.52 C ATOM 948 C ILE A 56 -3.063 5.344 1.524 1.00 73.40 C ATOM 949 O ILE A 56 -2.605 4.761 2.513 1.00 25.22 O ATOM 950 CB ILE A 56 -4.347 3.993 -0.249 1.00 12.44 C ATOM 951 CG1 ILE A 56 -5.767 3.694 -0.847 1.00 74.13 C ATOM 952 CG2 ILE A 56 -3.630 2.684 0.169 1.00 42.34 C ATOM 953 CD1 ILE A 56 -5.761 2.935 -2.166 1.00 5.53 C ATOM 0 H ILE A 56 -5.221 6.331 -0.474 1.00 30.11 H new ATOM 0 HA ILE A 56 -5.040 4.519 1.755 1.00 12.52 H new ATOM 0 HB ILE A 56 -3.740 4.463 -1.023 1.00 12.44 H new ATOM 0 HG12 ILE A 56 -6.339 3.121 -0.117 1.00 74.13 H new ATOM 0 HG13 ILE A 56 -6.291 4.639 -0.991 1.00 74.13 H new ATOM 0 HG21 ILE A 56 -3.567 2.014 -0.689 1.00 42.34 H new ATOM 0 HG22 ILE A 56 -2.626 2.916 0.523 1.00 42.34 H new ATOM 0 HG23 ILE A 56 -4.193 2.200 0.967 1.00 42.34 H new ATOM 0 HD11 ILE A 56 -6.787 2.776 -2.499 1.00 5.53 H new ATOM 0 HD12 ILE A 56 -5.222 3.513 -2.916 1.00 5.53 H new ATOM 0 HD13 ILE A 56 -5.270 1.971 -2.029 1.00 5.53 H new ATOM 965 N LEU A 57 -2.437 6.356 0.893 1.00 55.33 N ATOM 966 CA LEU A 57 -1.064 6.805 1.187 1.00 21.43 C ATOM 967 C LEU A 57 -0.965 7.447 2.580 1.00 31.51 C ATOM 968 O LEU A 57 -0.042 7.150 3.348 1.00 63.41 O ATOM 969 CB LEU A 57 -0.610 7.817 0.101 1.00 4.24 C ATOM 970 CG LEU A 57 0.846 8.362 0.217 1.00 43.15 C ATOM 971 CD1 LEU A 57 1.872 7.226 0.159 1.00 22.51 C ATOM 972 CD2 LEU A 57 1.125 9.438 -0.857 1.00 44.35 C ATOM 0 H LEU A 57 -2.881 6.895 0.150 1.00 55.33 H new ATOM 0 HA LEU A 57 -0.410 5.933 1.179 1.00 21.43 H new ATOM 0 HB2 LEU A 57 -0.719 7.342 -0.874 1.00 4.24 H new ATOM 0 HB3 LEU A 57 -1.294 8.666 0.120 1.00 4.24 H new ATOM 0 HG LEU A 57 0.947 8.839 1.192 1.00 43.15 H new ATOM 0 HD11 LEU A 57 2.877 7.639 0.242 1.00 22.51 H new ATOM 0 HD12 LEU A 57 1.695 6.533 0.982 1.00 22.51 H new ATOM 0 HD13 LEU A 57 1.775 6.696 -0.789 1.00 22.51 H new ATOM 0 HD21 LEU A 57 2.148 9.800 -0.752 1.00 44.35 H new ATOM 0 HD22 LEU A 57 0.993 9.005 -1.849 1.00 44.35 H new ATOM 0 HD23 LEU A 57 0.431 10.269 -0.729 1.00 44.35 H new ATOM 984 N GLU A 58 -1.923 8.332 2.896 1.00 72.43 N ATOM 985 CA GLU A 58 -1.942 9.056 4.173 1.00 54.25 C ATOM 986 C GLU A 58 -2.291 8.106 5.331 1.00 24.23 C ATOM 987 O GLU A 58 -1.785 8.269 6.454 1.00 44.14 O ATOM 988 CB GLU A 58 -2.942 10.242 4.117 1.00 73.31 C ATOM 989 CG GLU A 58 -4.417 9.847 3.873 1.00 13.35 C ATOM 990 CD GLU A 58 -5.379 11.042 3.852 1.00 52.54 C ATOM 991 OE1 GLU A 58 -5.584 11.643 2.779 1.00 54.22 O ATOM 992 OE2 GLU A 58 -5.928 11.392 4.920 1.00 14.30 O ATOM 0 H GLU A 58 -2.700 8.564 2.277 1.00 72.43 H new ATOM 0 HA GLU A 58 -0.945 9.459 4.351 1.00 54.25 H new ATOM 0 HB2 GLU A 58 -2.880 10.793 5.055 1.00 73.31 H new ATOM 0 HB3 GLU A 58 -2.629 10.923 3.326 1.00 73.31 H new ATOM 0 HG2 GLU A 58 -4.490 9.316 2.924 1.00 13.35 H new ATOM 0 HG3 GLU A 58 -4.732 9.152 4.652 1.00 13.35 H new ATOM 999 N GLU A 59 -3.135 7.092 5.032 1.00 24.13 N ATOM 1000 CA GLU A 59 -3.674 6.189 6.053 1.00 5.15 C ATOM 1001 C GLU A 59 -2.680 5.071 6.408 1.00 53.10 C ATOM 1002 O GLU A 59 -2.638 4.664 7.557 1.00 4.33 O ATOM 1003 CB GLU A 59 -5.034 5.581 5.631 1.00 43.13 C ATOM 1004 CG GLU A 59 -5.842 5.026 6.834 1.00 23.44 C ATOM 1005 CD GLU A 59 -7.001 4.112 6.433 1.00 4.04 C ATOM 1006 OE1 GLU A 59 -8.119 4.606 6.183 1.00 34.22 O ATOM 1007 OE2 GLU A 59 -6.801 2.884 6.378 1.00 23.21 O ATOM 0 H GLU A 59 -3.453 6.885 4.085 1.00 24.13 H new ATOM 0 HA GLU A 59 -3.838 6.796 6.943 1.00 5.15 H new ATOM 0 HB2 GLU A 59 -5.625 6.342 5.122 1.00 43.13 H new ATOM 0 HB3 GLU A 59 -4.862 4.779 4.914 1.00 43.13 H new ATOM 0 HG2 GLU A 59 -5.167 4.475 7.489 1.00 23.44 H new ATOM 0 HG3 GLU A 59 -6.235 5.862 7.412 1.00 23.44 H new ATOM 1014 N VAL A 60 -1.875 4.577 5.431 1.00 43.23 N ATOM 1015 CA VAL A 60 -0.842 3.537 5.712 1.00 45.41 C ATOM 1016 C VAL A 60 0.230 4.082 6.678 1.00 24.03 C ATOM 1017 O VAL A 60 0.760 3.352 7.503 1.00 53.12 O ATOM 1018 CB VAL A 60 -0.158 2.955 4.406 1.00 62.14 C ATOM 1019 CG1 VAL A 60 0.513 4.049 3.545 1.00 40.43 C ATOM 1020 CG2 VAL A 60 0.865 1.842 4.753 1.00 54.01 C ATOM 0 H VAL A 60 -1.917 4.874 4.456 1.00 43.23 H new ATOM 0 HA VAL A 60 -1.370 2.707 6.181 1.00 45.41 H new ATOM 0 HB VAL A 60 -0.961 2.521 3.811 1.00 62.14 H new ATOM 0 HG11 VAL A 60 0.965 3.593 2.664 1.00 40.43 H new ATOM 0 HG12 VAL A 60 -0.236 4.777 3.233 1.00 40.43 H new ATOM 0 HG13 VAL A 60 1.284 4.550 4.130 1.00 40.43 H new ATOM 0 HG21 VAL A 60 1.316 1.464 3.836 1.00 54.01 H new ATOM 0 HG22 VAL A 60 1.643 2.251 5.398 1.00 54.01 H new ATOM 0 HG23 VAL A 60 0.356 1.028 5.269 1.00 54.01 H new ATOM 1030 N ARG A 61 0.497 5.389 6.578 1.00 51.01 N ATOM 1031 CA ARG A 61 1.408 6.105 7.487 1.00 30.51 C ATOM 1032 C ARG A 61 0.828 6.161 8.930 1.00 61.15 C ATOM 1033 O ARG A 61 1.577 6.132 9.904 1.00 60.15 O ATOM 1034 CB ARG A 61 1.667 7.523 6.915 1.00 53.23 C ATOM 1035 CG ARG A 61 2.365 7.531 5.535 1.00 42.30 C ATOM 1036 CD ARG A 61 2.431 8.941 4.913 1.00 44.32 C ATOM 1037 NE ARG A 61 3.248 9.882 5.710 1.00 74.14 N ATOM 1038 CZ ARG A 61 2.933 11.162 6.005 1.00 61.43 C ATOM 1039 NH1 ARG A 61 1.791 11.714 5.588 1.00 72.22 N ATOM 1040 NH2 ARG A 61 3.793 11.896 6.708 1.00 13.11 N ATOM 0 H ARG A 61 0.086 5.986 5.861 1.00 51.01 H new ATOM 0 HA ARG A 61 2.356 5.571 7.555 1.00 30.51 H new ATOM 0 HB2 ARG A 61 0.716 8.049 6.832 1.00 53.23 H new ATOM 0 HB3 ARG A 61 2.279 8.082 7.623 1.00 53.23 H new ATOM 0 HG2 ARG A 61 3.376 7.137 5.641 1.00 42.30 H new ATOM 0 HG3 ARG A 61 1.832 6.864 4.858 1.00 42.30 H new ATOM 0 HD2 ARG A 61 2.845 8.870 3.907 1.00 44.32 H new ATOM 0 HD3 ARG A 61 1.420 9.338 4.815 1.00 44.32 H new ATOM 0 HE ARG A 61 4.135 9.530 6.072 1.00 74.14 H new ATOM 0 HH11 ARG A 61 1.133 11.167 5.033 1.00 72.22 H new ATOM 0 HH12 ARG A 61 1.577 12.683 5.824 1.00 72.22 H new ATOM 0 HH21 ARG A 61 4.677 11.490 7.017 1.00 13.11 H new ATOM 0 HH22 ARG A 61 3.568 12.864 6.938 1.00 13.11 H new ATOM 1054 N ARG A 62 -0.516 6.226 9.034 1.00 21.33 N ATOM 1055 CA ARG A 62 -1.241 6.232 10.326 1.00 4.34 C ATOM 1056 C ARG A 62 -1.337 4.815 10.935 1.00 62.05 C ATOM 1057 O ARG A 62 -1.072 4.617 12.125 1.00 14.34 O ATOM 1058 CB ARG A 62 -2.674 6.790 10.117 1.00 73.10 C ATOM 1059 CG ARG A 62 -2.748 8.287 9.739 1.00 23.15 C ATOM 1060 CD ARG A 62 -4.202 8.744 9.500 1.00 20.50 C ATOM 1061 NE ARG A 62 -5.083 8.441 10.652 1.00 10.33 N ATOM 1062 CZ ARG A 62 -6.429 8.502 10.646 1.00 4.32 C ATOM 1063 NH1 ARG A 62 -7.100 8.869 9.554 1.00 12.21 N ATOM 1064 NH2 ARG A 62 -7.105 8.171 11.744 1.00 62.21 N ATOM 0 H ARG A 62 -1.132 6.276 8.223 1.00 21.33 H new ATOM 0 HA ARG A 62 -0.682 6.864 11.016 1.00 4.34 H new ATOM 0 HB2 ARG A 62 -3.162 6.209 9.334 1.00 73.10 H new ATOM 0 HB3 ARG A 62 -3.245 6.634 11.033 1.00 73.10 H new ATOM 0 HG2 ARG A 62 -2.305 8.886 10.535 1.00 23.15 H new ATOM 0 HG3 ARG A 62 -2.158 8.465 8.840 1.00 23.15 H new ATOM 0 HD2 ARG A 62 -4.216 9.817 9.307 1.00 20.50 H new ATOM 0 HD3 ARG A 62 -4.593 8.254 8.608 1.00 20.50 H new ATOM 0 HE ARG A 62 -4.632 8.163 11.524 1.00 10.33 H new ATOM 0 HH11 ARG A 62 -6.594 9.110 8.702 1.00 12.21 H new ATOM 0 HH12 ARG A 62 -8.119 8.909 9.571 1.00 12.21 H new ATOM 0 HH21 ARG A 62 -6.604 7.874 12.581 1.00 62.21 H new ATOM 0 HH22 ARG A 62 -8.124 8.214 11.748 1.00 62.21 H new ATOM 1078 N LYS A 63 -1.714 3.849 10.086 1.00 60.14 N ATOM 1079 CA LYS A 63 -2.026 2.464 10.490 1.00 42.22 C ATOM 1080 C LYS A 63 -0.746 1.691 10.801 1.00 24.31 C ATOM 1081 O LYS A 63 -0.694 0.888 11.735 1.00 12.43 O ATOM 1082 CB LYS A 63 -2.807 1.752 9.349 1.00 45.14 C ATOM 1083 CG LYS A 63 -4.213 2.320 9.069 1.00 71.50 C ATOM 1084 CD LYS A 63 -5.155 2.235 10.294 1.00 54.23 C ATOM 1085 CE LYS A 63 -6.626 2.465 9.917 1.00 40.31 C ATOM 1086 NZ LYS A 63 -7.105 1.458 8.931 1.00 25.41 N ATOM 0 H LYS A 63 -1.813 4.007 9.083 1.00 60.14 H new ATOM 0 HA LYS A 63 -2.639 2.493 11.391 1.00 42.22 H new ATOM 0 HB2 LYS A 63 -2.218 1.812 8.434 1.00 45.14 H new ATOM 0 HB3 LYS A 63 -2.901 0.695 9.598 1.00 45.14 H new ATOM 0 HG2 LYS A 63 -4.123 3.361 8.758 1.00 71.50 H new ATOM 0 HG3 LYS A 63 -4.659 1.776 8.236 1.00 71.50 H new ATOM 0 HD2 LYS A 63 -5.051 1.256 10.762 1.00 54.23 H new ATOM 0 HD3 LYS A 63 -4.852 2.976 11.034 1.00 54.23 H new ATOM 0 HE2 LYS A 63 -7.243 2.418 10.814 1.00 40.31 H new ATOM 0 HE3 LYS A 63 -6.743 3.466 9.501 1.00 40.31 H new ATOM 0 HZ1 LYS A 63 -8.137 1.537 8.828 1.00 25.41 H new ATOM 0 HZ2 LYS A 63 -6.651 1.630 8.011 1.00 25.41 H new ATOM 0 HZ3 LYS A 63 -6.862 0.503 9.264 1.00 25.41 H new ATOM 1100 N VAL A 64 0.270 1.940 9.973 1.00 53.33 N ATOM 1101 CA VAL A 64 1.560 1.261 10.029 1.00 64.51 C ATOM 1102 C VAL A 64 2.672 2.312 10.225 1.00 12.21 C ATOM 1103 O VAL A 64 3.023 3.033 9.280 1.00 74.53 O ATOM 1104 CB VAL A 64 1.813 0.442 8.708 1.00 15.54 C ATOM 1105 CG1 VAL A 64 3.155 -0.303 8.770 1.00 24.20 C ATOM 1106 CG2 VAL A 64 0.646 -0.529 8.410 1.00 24.43 C ATOM 0 H VAL A 64 0.215 2.636 9.229 1.00 53.33 H new ATOM 0 HA VAL A 64 1.563 0.562 10.866 1.00 64.51 H new ATOM 0 HB VAL A 64 1.863 1.153 7.884 1.00 15.54 H new ATOM 0 HG11 VAL A 64 3.305 -0.860 7.845 1.00 24.20 H new ATOM 0 HG12 VAL A 64 3.965 0.416 8.896 1.00 24.20 H new ATOM 0 HG13 VAL A 64 3.149 -0.994 9.613 1.00 24.20 H new ATOM 0 HG21 VAL A 64 0.855 -1.077 7.491 1.00 24.43 H new ATOM 0 HG22 VAL A 64 0.538 -1.232 9.236 1.00 24.43 H new ATOM 0 HG23 VAL A 64 -0.278 0.038 8.292 1.00 24.43 H new ATOM 1116 N PRO A 65 3.231 2.436 11.468 1.00 64.13 N ATOM 1117 CA PRO A 65 4.361 3.358 11.749 1.00 20.20 C ATOM 1118 C PRO A 65 5.721 2.805 11.259 1.00 3.43 C ATOM 1119 O PRO A 65 6.737 3.504 11.330 1.00 31.54 O ATOM 1120 CB PRO A 65 4.315 3.482 13.290 1.00 54.20 C ATOM 1121 CG PRO A 65 3.783 2.161 13.758 1.00 31.33 C ATOM 1122 CD PRO A 65 2.784 1.722 12.704 1.00 32.24 C ATOM 0 HA PRO A 65 4.267 4.311 11.228 1.00 20.20 H new ATOM 0 HB2 PRO A 65 5.305 3.680 13.702 1.00 54.20 H new ATOM 0 HB3 PRO A 65 3.670 4.303 13.603 1.00 54.20 H new ATOM 0 HG2 PRO A 65 4.586 1.431 13.864 1.00 31.33 H new ATOM 0 HG3 PRO A 65 3.306 2.255 14.734 1.00 31.33 H new ATOM 0 HD2 PRO A 65 2.796 0.641 12.568 1.00 32.24 H new ATOM 0 HD3 PRO A 65 1.766 1.997 12.979 1.00 32.24 H new ATOM 1130 N ASN A 66 5.718 1.546 10.762 1.00 44.33 N ATOM 1131 CA ASN A 66 6.935 0.830 10.310 1.00 23.42 C ATOM 1132 C ASN A 66 6.975 0.698 8.770 1.00 4.12 C ATOM 1133 O ASN A 66 7.896 0.072 8.225 1.00 23.40 O ATOM 1134 CB ASN A 66 6.988 -0.585 10.962 1.00 40.13 C ATOM 1135 CG ASN A 66 6.921 -0.539 12.492 1.00 74.54 C ATOM 1136 OD1 ASN A 66 7.943 -0.457 13.179 1.00 1.22 O ATOM 1137 ND2 ASN A 66 5.713 -0.604 13.035 1.00 61.31 N ATOM 0 H ASN A 66 4.866 0.995 10.663 1.00 44.33 H new ATOM 0 HA ASN A 66 7.803 1.412 10.621 1.00 23.42 H new ATOM 0 HB2 ASN A 66 6.160 -1.185 10.585 1.00 40.13 H new ATOM 0 HB3 ASN A 66 7.908 -1.085 10.658 1.00 40.13 H new ATOM 0 HD21 ASN A 66 5.608 -0.587 14.049 1.00 61.31 H new ATOM 0 HD22 ASN A 66 4.889 -0.671 12.438 1.00 61.31 H new ATOM 1144 N ALA A 67 5.986 1.297 8.076 1.00 71.43 N ATOM 1145 CA ALA A 67 5.881 1.225 6.608 1.00 43.50 C ATOM 1146 C ALA A 67 6.918 2.130 5.946 1.00 31.32 C ATOM 1147 O ALA A 67 6.804 3.360 6.021 1.00 4.52 O ATOM 1148 CB ALA A 67 4.470 1.624 6.139 1.00 60.41 C ATOM 0 H ALA A 67 5.243 1.840 8.516 1.00 71.43 H new ATOM 0 HA ALA A 67 6.071 0.193 6.312 1.00 43.50 H new ATOM 0 HB1 ALA A 67 4.417 1.563 5.052 1.00 60.41 H new ATOM 0 HB2 ALA A 67 3.736 0.947 6.577 1.00 60.41 H new ATOM 0 HB3 ALA A 67 4.256 2.645 6.456 1.00 60.41 H new ATOM 1154 N ARG A 68 7.947 1.520 5.338 1.00 43.02 N ATOM 1155 CA ARG A 68 8.866 2.235 4.457 1.00 64.40 C ATOM 1156 C ARG A 68 8.121 2.478 3.129 1.00 53.30 C ATOM 1157 O ARG A 68 8.011 1.586 2.290 1.00 4.23 O ATOM 1158 CB ARG A 68 10.151 1.395 4.246 1.00 72.04 C ATOM 1159 CG ARG A 68 11.234 2.021 3.326 1.00 33.23 C ATOM 1160 CD ARG A 68 12.109 3.095 4.013 1.00 63.20 C ATOM 1161 NE ARG A 68 11.419 4.382 4.280 1.00 31.22 N ATOM 1162 CZ ARG A 68 12.037 5.582 4.339 1.00 43.03 C ATOM 1163 NH1 ARG A 68 13.351 5.689 4.154 1.00 41.53 N ATOM 1164 NH2 ARG A 68 11.336 6.677 4.591 1.00 33.22 N ATOM 0 H ARG A 68 8.159 0.528 5.445 1.00 43.02 H new ATOM 0 HA ARG A 68 9.175 3.188 4.887 1.00 64.40 H new ATOM 0 HB2 ARG A 68 10.599 1.203 5.221 1.00 72.04 H new ATOM 0 HB3 ARG A 68 9.865 0.429 3.830 1.00 72.04 H new ATOM 0 HG2 ARG A 68 11.880 1.227 2.953 1.00 33.23 H new ATOM 0 HG3 ARG A 68 10.745 2.467 2.460 1.00 33.23 H new ATOM 0 HD2 ARG A 68 12.478 2.694 4.957 1.00 63.20 H new ATOM 0 HD3 ARG A 68 12.980 3.289 3.387 1.00 63.20 H new ATOM 0 HE ARG A 68 10.410 4.359 4.429 1.00 31.22 H new ATOM 0 HH11 ARG A 68 13.909 4.856 3.964 1.00 41.53 H new ATOM 0 HH12 ARG A 68 13.800 6.604 4.202 1.00 41.53 H new ATOM 0 HH21 ARG A 68 10.329 6.615 4.741 1.00 33.22 H new ATOM 0 HH22 ARG A 68 11.803 7.583 4.635 1.00 33.22 H new ATOM 1178 N VAL A 69 7.597 3.693 2.973 1.00 51.22 N ATOM 1179 CA VAL A 69 6.717 4.071 1.863 1.00 35.40 C ATOM 1180 C VAL A 69 7.547 4.660 0.716 1.00 74.53 C ATOM 1181 O VAL A 69 8.370 5.559 0.932 1.00 51.25 O ATOM 1182 CB VAL A 69 5.641 5.117 2.340 1.00 15.54 C ATOM 1183 CG1 VAL A 69 4.727 5.549 1.174 1.00 23.52 C ATOM 1184 CG2 VAL A 69 4.810 4.562 3.527 1.00 22.01 C ATOM 0 H VAL A 69 7.774 4.457 3.625 1.00 51.22 H new ATOM 0 HA VAL A 69 6.200 3.179 1.511 1.00 35.40 H new ATOM 0 HB VAL A 69 6.171 6.002 2.690 1.00 15.54 H new ATOM 0 HG11 VAL A 69 3.995 6.271 1.534 1.00 23.52 H new ATOM 0 HG12 VAL A 69 5.330 6.005 0.389 1.00 23.52 H new ATOM 0 HG13 VAL A 69 4.210 4.677 0.774 1.00 23.52 H new ATOM 0 HG21 VAL A 69 4.075 5.305 3.836 1.00 22.01 H new ATOM 0 HG22 VAL A 69 4.297 3.651 3.218 1.00 22.01 H new ATOM 0 HG23 VAL A 69 5.473 4.339 4.363 1.00 22.01 H new ATOM 1194 N ARG A 70 7.321 4.142 -0.496 1.00 73.10 N ATOM 1195 CA ARG A 70 7.986 4.600 -1.713 1.00 42.32 C ATOM 1196 C ARG A 70 6.912 4.772 -2.800 1.00 45.11 C ATOM 1197 O ARG A 70 6.494 3.797 -3.425 1.00 3.11 O ATOM 1198 CB ARG A 70 9.054 3.540 -2.125 1.00 71.14 C ATOM 1199 CG ARG A 70 9.848 3.845 -3.411 1.00 13.44 C ATOM 1200 CD ARG A 70 10.680 5.134 -3.317 1.00 44.50 C ATOM 1201 NE ARG A 70 11.626 5.120 -2.178 1.00 70.00 N ATOM 1202 CZ ARG A 70 12.908 5.519 -2.223 1.00 60.24 C ATOM 1203 NH1 ARG A 70 13.447 5.976 -3.354 1.00 2.34 N ATOM 1204 NH2 ARG A 70 13.643 5.466 -1.121 1.00 74.23 N ATOM 0 H ARG A 70 6.661 3.382 -0.658 1.00 73.10 H new ATOM 0 HA ARG A 70 8.493 5.553 -1.564 1.00 42.32 H new ATOM 0 HB2 ARG A 70 9.761 3.427 -1.303 1.00 71.14 H new ATOM 0 HB3 ARG A 70 8.554 2.579 -2.249 1.00 71.14 H new ATOM 0 HG2 ARG A 70 10.511 3.007 -3.628 1.00 13.44 H new ATOM 0 HG3 ARG A 70 9.154 3.928 -4.248 1.00 13.44 H new ATOM 0 HD2 ARG A 70 11.236 5.271 -4.244 1.00 44.50 H new ATOM 0 HD3 ARG A 70 10.010 5.988 -3.217 1.00 44.50 H new ATOM 0 HE ARG A 70 11.275 4.778 -1.283 1.00 70.00 H new ATOM 0 HH11 ARG A 70 12.884 6.027 -4.203 1.00 2.34 H new ATOM 0 HH12 ARG A 70 14.422 6.275 -3.370 1.00 2.34 H new ATOM 0 HH21 ARG A 70 13.234 5.125 -0.251 1.00 74.23 H new ATOM 0 HH22 ARG A 70 14.618 5.766 -1.143 1.00 74.23 H new ATOM 1218 N GLU A 71 6.471 6.021 -3.017 1.00 20.33 N ATOM 1219 CA GLU A 71 5.427 6.346 -4.004 1.00 14.30 C ATOM 1220 C GLU A 71 6.123 6.979 -5.223 1.00 25.21 C ATOM 1221 O GLU A 71 6.889 7.941 -5.081 1.00 24.34 O ATOM 1222 CB GLU A 71 4.356 7.292 -3.358 1.00 64.25 C ATOM 1223 CG GLU A 71 2.999 7.414 -4.107 1.00 75.13 C ATOM 1224 CD GLU A 71 3.085 8.067 -5.504 1.00 55.34 C ATOM 1225 OE1 GLU A 71 3.433 9.269 -5.579 1.00 72.12 O ATOM 1226 OE2 GLU A 71 2.826 7.385 -6.517 1.00 70.13 O ATOM 0 H GLU A 71 6.827 6.834 -2.514 1.00 20.33 H new ATOM 0 HA GLU A 71 4.891 5.455 -4.330 1.00 14.30 H new ATOM 0 HB2 GLU A 71 4.157 6.941 -2.345 1.00 64.25 H new ATOM 0 HB3 GLU A 71 4.789 8.289 -3.271 1.00 64.25 H new ATOM 0 HG2 GLU A 71 2.568 6.418 -4.213 1.00 75.13 H new ATOM 0 HG3 GLU A 71 2.312 7.995 -3.492 1.00 75.13 H new ATOM 1233 N THR A 72 5.866 6.416 -6.410 1.00 20.51 N ATOM 1234 CA THR A 72 6.491 6.840 -7.666 1.00 24.34 C ATOM 1235 C THR A 72 5.404 7.085 -8.724 1.00 61.23 C ATOM 1236 O THR A 72 4.678 6.150 -9.107 1.00 41.31 O ATOM 1237 CB THR A 72 7.519 5.766 -8.185 1.00 64.32 C ATOM 1238 OG1 THR A 72 6.903 4.460 -8.212 1.00 13.25 O ATOM 1239 CG2 THR A 72 8.798 5.721 -7.315 1.00 24.41 C ATOM 0 H THR A 72 5.210 5.644 -6.525 1.00 20.51 H new ATOM 0 HA THR A 72 7.039 7.764 -7.483 1.00 24.34 H new ATOM 0 HB THR A 72 7.811 6.056 -9.194 1.00 64.32 H new ATOM 0 HG1 THR A 72 5.972 4.543 -8.507 1.00 13.25 H new ATOM 0 HG21 THR A 72 9.479 4.967 -7.709 1.00 24.41 H new ATOM 0 HG22 THR A 72 9.285 6.696 -7.334 1.00 24.41 H new ATOM 0 HG23 THR A 72 8.531 5.469 -6.289 1.00 24.41 H new ATOM 1247 N GLU A 73 5.294 8.345 -9.178 1.00 4.41 N ATOM 1248 CA GLU A 73 4.374 8.726 -10.261 1.00 61.53 C ATOM 1249 C GLU A 73 5.058 8.391 -11.601 1.00 44.24 C ATOM 1250 O GLU A 73 5.915 9.150 -12.074 1.00 62.13 O ATOM 1251 CB GLU A 73 4.061 10.243 -10.170 1.00 2.02 C ATOM 1252 CG GLU A 73 3.553 10.689 -8.791 1.00 1.25 C ATOM 1253 CD GLU A 73 3.417 12.213 -8.653 1.00 1.41 C ATOM 1254 OE1 GLU A 73 4.443 12.878 -8.381 1.00 24.32 O ATOM 1255 OE2 GLU A 73 2.300 12.755 -8.809 1.00 10.21 O ATOM 0 H GLU A 73 5.838 9.124 -8.806 1.00 4.41 H new ATOM 0 HA GLU A 73 3.433 8.182 -10.180 1.00 61.53 H new ATOM 0 HB2 GLU A 73 4.962 10.806 -10.414 1.00 2.02 H new ATOM 0 HB3 GLU A 73 3.313 10.496 -10.922 1.00 2.02 H new ATOM 0 HG2 GLU A 73 2.584 10.227 -8.602 1.00 1.25 H new ATOM 0 HG3 GLU A 73 4.236 10.322 -8.025 1.00 1.25 H new ATOM 1262 N THR A 74 4.704 7.228 -12.166 1.00 40.33 N ATOM 1263 CA THR A 74 5.253 6.737 -13.434 1.00 33.42 C ATOM 1264 C THR A 74 4.620 7.472 -14.634 1.00 63.14 C ATOM 1265 O THR A 74 3.568 7.088 -15.156 1.00 52.10 O ATOM 1266 CB THR A 74 5.085 5.182 -13.561 1.00 64.14 C ATOM 1267 OG1 THR A 74 3.705 4.795 -13.424 1.00 22.31 O ATOM 1268 CG2 THR A 74 5.926 4.448 -12.500 1.00 62.32 C ATOM 0 H THR A 74 4.020 6.596 -11.749 1.00 40.33 H new ATOM 0 HA THR A 74 6.321 6.952 -13.441 1.00 33.42 H new ATOM 0 HB THR A 74 5.435 4.900 -14.554 1.00 64.14 H new ATOM 0 HG1 THR A 74 3.233 5.455 -12.874 1.00 22.31 H new ATOM 0 HG21 THR A 74 5.792 3.372 -12.610 1.00 62.32 H new ATOM 0 HG22 THR A 74 6.979 4.698 -12.633 1.00 62.32 H new ATOM 0 HG23 THR A 74 5.604 4.754 -11.505 1.00 62.32 H new