USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 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 2 TYR OH : rot -32:sc= -4.64! USER MOD Set 1.2: A 8 HIS : no HE2:sc= -9.18! C(o=-14!,f=-13!) USER MOD Set 1.3: A 17 ASN : amide:sc= -0.296 X(o=-14,f=-14!) USER MOD Single : A 1 LYS N :NH3+ 144:sc= -0.205 (180deg=-1.07) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 15 SER OG : rot 22:sc= 0.283 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.98 K(o=-2,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.839 -4.546 7.157 1.00 0.00 N ATOM 2 CA LYS A 1 -7.746 -5.427 6.676 1.00 0.00 C ATOM 3 C LYS A 1 -6.678 -4.610 5.965 1.00 0.00 C ATOM 4 O LYS A 1 -6.939 -4.033 4.910 1.00 0.00 O ATOM 5 CB LYS A 1 -8.336 -6.453 5.707 1.00 0.00 C ATOM 6 CG LYS A 1 -9.107 -5.826 4.558 1.00 0.00 C ATOM 7 CD LYS A 1 -9.958 -6.859 3.843 1.00 0.00 C ATOM 8 CE LYS A 1 -11.386 -6.825 4.348 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.231 -7.850 3.686 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.749 -5.042 7.070 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.673 -4.300 8.154 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.862 -3.678 6.585 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.286 -5.931 7.526 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.530 -7.065 5.302 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.998 -7.122 6.257 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.743 -5.026 4.937 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.410 -5.373 3.853 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.943 -6.669 2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.537 -7.853 3.997 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.394 -6.988 5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.810 -5.836 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.200 -7.794 4.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.244 -7.679 2.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.841 -8.796 3.875 1.00 0.00 H new ATOM 22 N TYR A 2 -5.472 -4.561 6.530 1.00 0.00 N ATOM 23 CA TYR A 2 -4.397 -3.814 5.910 1.00 0.00 C ATOM 24 C TYR A 2 -3.825 -4.639 4.781 1.00 0.00 C ATOM 25 O TYR A 2 -3.659 -5.849 4.924 1.00 0.00 O ATOM 26 CB TYR A 2 -3.285 -3.501 6.908 1.00 0.00 C ATOM 27 CG TYR A 2 -2.851 -2.068 6.831 1.00 0.00 C ATOM 28 CD1 TYR A 2 -3.617 -1.093 7.423 1.00 0.00 C ATOM 29 CD2 TYR A 2 -1.697 -1.688 6.161 1.00 0.00 C ATOM 30 CE1 TYR A 2 -3.249 0.237 7.362 1.00 0.00 C ATOM 31 CE2 TYR A 2 -1.321 -0.369 6.086 1.00 0.00 C ATOM 32 CZ TYR A 2 -2.101 0.596 6.687 1.00 0.00 C ATOM 33 OH TYR A 2 -1.726 1.915 6.628 1.00 0.00 O ATOM 0 H TYR A 2 -5.224 -5.025 7.404 1.00 0.00 H new ATOM 0 HA TYR A 2 -4.799 -2.870 5.542 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -3.631 -3.722 7.918 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.431 -4.150 6.715 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.521 -1.371 7.944 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.084 -2.442 5.690 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -3.857 0.991 7.840 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.420 -0.090 5.560 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.525 2.482 6.624 1.00 0.00 H new ATOM 43 N TYR A 3 -3.509 -3.994 3.669 1.00 0.00 N ATOM 44 CA TYR A 3 -2.945 -4.707 2.534 1.00 0.00 C ATOM 45 C TYR A 3 -1.456 -4.411 2.430 1.00 0.00 C ATOM 46 O TYR A 3 -0.909 -4.306 1.334 1.00 0.00 O ATOM 47 CB TYR A 3 -3.670 -4.318 1.236 1.00 0.00 C ATOM 48 CG TYR A 3 -4.987 -5.037 1.041 1.00 0.00 C ATOM 49 CD1 TYR A 3 -5.022 -6.393 0.762 1.00 0.00 C ATOM 50 CD2 TYR A 3 -6.191 -4.357 1.144 1.00 0.00 C ATOM 51 CE1 TYR A 3 -6.225 -7.054 0.590 1.00 0.00 C ATOM 52 CE2 TYR A 3 -7.398 -5.004 0.974 1.00 0.00 C ATOM 53 CZ TYR A 3 -7.410 -6.356 0.697 1.00 0.00 C ATOM 54 OH TYR A 3 -8.610 -7.010 0.531 1.00 0.00 O ATOM 0 H TYR A 3 -3.631 -2.991 3.529 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.081 -5.778 2.685 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.849 -3.243 1.237 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.019 -4.532 0.388 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.096 -6.943 0.677 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.184 -3.299 1.362 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.236 -8.112 0.373 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.325 -4.457 1.057 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.347 -6.373 0.640 1.00 0.00 H new ATOM 64 N GLY A 4 -0.810 -4.249 3.591 1.00 0.00 N ATOM 65 CA GLY A 4 0.615 -3.950 3.627 1.00 0.00 C ATOM 66 C GLY A 4 1.023 -2.899 2.613 1.00 0.00 C ATOM 67 O GLY A 4 2.183 -2.834 2.205 1.00 0.00 O ATOM 0 H GLY A 4 -1.252 -4.320 4.507 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.884 -3.607 4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.178 -4.865 3.441 1.00 0.00 H new ATOM 71 N ASN A 5 0.062 -2.076 2.207 1.00 0.00 N ATOM 72 CA ASN A 5 0.304 -1.019 1.238 1.00 0.00 C ATOM 73 C ASN A 5 -0.557 0.188 1.576 1.00 0.00 C ATOM 74 O ASN A 5 -1.046 0.880 0.685 1.00 0.00 O ATOM 75 CB ASN A 5 -0.027 -1.513 -0.175 1.00 0.00 C ATOM 76 CG ASN A 5 1.181 -2.076 -0.898 1.00 0.00 C ATOM 77 OD1 ASN A 5 2.169 -1.375 -1.115 1.00 0.00 O ATOM 78 ND2 ASN A 5 1.109 -3.347 -1.279 1.00 0.00 N ATOM 0 H ASN A 5 -0.901 -2.124 2.540 1.00 0.00 H new ATOM 0 HA ASN A 5 1.356 -0.736 1.275 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -0.799 -2.280 -0.115 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -0.441 -0.689 -0.756 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.892 -3.777 -1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.271 -3.893 -1.079 1.00 0.00 H new ATOM 85 N GLY A 6 -0.774 0.410 2.870 1.00 0.00 N ATOM 86 CA GLY A 6 -1.615 1.512 3.292 1.00 0.00 C ATOM 87 C GLY A 6 -2.990 1.434 2.662 1.00 0.00 C ATOM 88 O GLY A 6 -3.504 2.426 2.162 1.00 0.00 O ATOM 0 H GLY A 6 -0.384 -0.151 3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.710 1.503 4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.143 2.456 3.021 1.00 0.00 H new ATOM 92 N VAL A 7 -3.585 0.246 2.680 1.00 0.00 N ATOM 93 CA VAL A 7 -4.913 0.043 2.098 1.00 0.00 C ATOM 94 C VAL A 7 -5.752 -0.868 2.976 1.00 0.00 C ATOM 95 O VAL A 7 -5.578 -2.085 2.959 1.00 0.00 O ATOM 96 CB VAL A 7 -4.849 -0.570 0.680 1.00 0.00 C ATOM 97 CG1 VAL A 7 -6.231 -0.980 0.227 1.00 0.00 C ATOM 98 CG2 VAL A 7 -4.284 0.413 -0.318 1.00 0.00 C ATOM 0 H VAL A 7 -3.172 -0.592 3.090 1.00 0.00 H new ATOM 0 HA VAL A 7 -5.369 1.031 2.030 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.196 -1.441 0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.173 -1.410 -0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.636 -1.720 0.918 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.882 -0.106 0.209 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.252 -0.048 -1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.916 1.300 -0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -3.275 0.697 -0.018 1.00 0.00 H new ATOM 108 N HIS A 8 -6.673 -0.285 3.734 1.00 0.00 N ATOM 109 CA HIS A 8 -7.538 -1.076 4.593 1.00 0.00 C ATOM 110 C HIS A 8 -8.963 -1.061 4.066 1.00 0.00 C ATOM 111 O HIS A 8 -9.482 -0.015 3.685 1.00 0.00 O ATOM 112 CB HIS A 8 -7.524 -0.589 6.048 1.00 0.00 C ATOM 113 CG HIS A 8 -6.668 0.608 6.293 1.00 0.00 C ATOM 114 ND1 HIS A 8 -7.038 1.636 7.133 1.00 0.00 N ATOM 115 CD2 HIS A 8 -5.448 0.929 5.820 1.00 0.00 C ATOM 116 CE1 HIS A 8 -6.079 2.540 7.163 1.00 0.00 C ATOM 117 NE2 HIS A 8 -5.102 2.139 6.372 1.00 0.00 N ATOM 0 H HIS A 8 -6.837 0.721 3.770 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.148 -2.094 4.581 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.545 -0.357 6.350 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -7.180 -1.403 6.687 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -7.916 1.689 7.650 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.853 0.344 5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.091 3.454 7.738 1.00 0.00 H new ATOM 200 N SER A 15 -9.936 1.773 2.022 1.00 0.00 N ATOM 201 CA SER A 15 -9.449 3.110 2.333 1.00 0.00 C ATOM 202 C SER A 15 -7.933 3.098 2.457 1.00 0.00 C ATOM 203 O SER A 15 -7.329 2.038 2.625 1.00 0.00 O ATOM 204 CB SER A 15 -10.084 3.629 3.627 1.00 0.00 C ATOM 205 OG SER A 15 -11.475 3.351 3.664 1.00 0.00 O ATOM 0 HA SER A 15 -9.732 3.779 1.520 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.595 3.168 4.485 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.923 4.704 3.708 1.00 0.00 H new ATOM 0 HG SER A 15 -11.677 2.612 3.053 1.00 0.00 H new ATOM 211 N VAL A 16 -7.319 4.271 2.351 1.00 0.00 N ATOM 212 CA VAL A 16 -5.869 4.369 2.430 1.00 0.00 C ATOM 213 C VAL A 16 -5.411 5.444 3.420 1.00 0.00 C ATOM 214 O VAL A 16 -5.827 6.599 3.334 1.00 0.00 O ATOM 215 CB VAL A 16 -5.261 4.689 1.044 1.00 0.00 C ATOM 216 CG1 VAL A 16 -3.751 4.796 1.132 1.00 0.00 C ATOM 217 CG2 VAL A 16 -5.628 3.640 0.015 1.00 0.00 C ATOM 0 H VAL A 16 -7.799 5.160 2.211 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.518 3.398 2.780 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.677 5.645 0.727 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.344 5.021 0.146 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.483 5.592 1.826 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.339 3.851 1.487 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.182 3.900 -0.945 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.254 2.668 0.337 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.712 3.596 -0.089 1.00 0.00 H new ATOM 227 N ASN A 17 -4.526 5.056 4.339 1.00 0.00 N ATOM 228 CA ASN A 17 -3.967 5.991 5.318 1.00 0.00 C ATOM 229 C ASN A 17 -3.075 6.991 4.594 1.00 0.00 C ATOM 230 O ASN A 17 -2.898 8.129 5.031 1.00 0.00 O ATOM 231 CB ASN A 17 -3.144 5.237 6.367 1.00 0.00 C ATOM 232 CG ASN A 17 -3.884 5.057 7.682 1.00 0.00 C ATOM 233 OD1 ASN A 17 -4.863 5.750 7.954 1.00 0.00 O ATOM 234 ND2 ASN A 17 -3.410 4.130 8.507 1.00 0.00 N ATOM 0 H ASN A 17 -4.180 4.100 4.426 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.781 6.512 5.822 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.871 4.258 5.973 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.215 5.777 6.550 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.861 3.970 9.408 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.595 3.578 8.240 1.00 0.00 H new ATOM 241 N TRP A 18 -2.509 6.525 3.483 1.00 0.00 N ATOM 242 CA TRP A 18 -1.625 7.323 2.642 1.00 0.00 C ATOM 243 C TRP A 18 -0.264 7.483 3.280 1.00 0.00 C ATOM 244 O TRP A 18 0.702 6.897 2.801 1.00 0.00 O ATOM 245 CB TRP A 18 -2.292 8.647 2.265 1.00 0.00 C ATOM 246 CG TRP A 18 -3.427 8.390 1.321 1.00 0.00 C ATOM 247 CD1 TRP A 18 -4.763 8.446 1.592 1.00 0.00 C ATOM 248 CD2 TRP A 18 -3.313 7.961 -0.033 1.00 0.00 C ATOM 249 NE1 TRP A 18 -5.480 8.080 0.482 1.00 0.00 N ATOM 250 CE2 TRP A 18 -4.611 7.785 -0.532 1.00 0.00 C ATOM 251 CE3 TRP A 18 -2.231 7.720 -0.869 1.00 0.00 C ATOM 252 CZ2 TRP A 18 -4.855 7.369 -1.836 1.00 0.00 C ATOM 253 CZ3 TRP A 18 -2.468 7.306 -2.163 1.00 0.00 C ATOM 254 CH2 TRP A 18 -3.772 7.135 -2.636 1.00 0.00 C ATOM 0 H TRP A 18 -2.653 5.575 3.140 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.448 6.795 1.705 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.658 9.149 3.161 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.564 9.313 1.801 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.192 8.736 2.540 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.497 8.035 0.422 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.221 7.854 -0.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.862 7.236 -2.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.634 7.111 -2.821 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.927 6.811 -3.655 1.00 0.00 H new ATOM 265 N GLY A 19 -0.169 8.225 4.372 1.00 0.00 N ATOM 266 CA GLY A 19 1.117 8.355 5.021 1.00 0.00 C ATOM 267 C GLY A 19 1.729 6.984 5.270 1.00 0.00 C ATOM 268 O GLY A 19 2.952 6.823 5.252 1.00 0.00 O ATOM 0 H GLY A 19 -0.939 8.728 4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.786 8.951 4.400 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.002 8.886 5.966 1.00 0.00 H new ATOM 272 N GLU A 20 0.861 5.984 5.461 1.00 0.00 N ATOM 273 CA GLU A 20 1.306 4.607 5.669 1.00 0.00 C ATOM 274 C GLU A 20 1.762 4.024 4.339 1.00 0.00 C ATOM 275 O GLU A 20 2.817 3.391 4.243 1.00 0.00 O ATOM 276 CB GLU A 20 0.176 3.747 6.252 1.00 0.00 C ATOM 277 CG GLU A 20 0.444 3.275 7.673 1.00 0.00 C ATOM 278 CD GLU A 20 1.294 2.020 7.719 1.00 0.00 C ATOM 279 OE1 GLU A 20 1.483 1.391 6.656 1.00 0.00 O ATOM 280 OE2 GLU A 20 1.772 1.664 8.818 1.00 0.00 O ATOM 0 H GLU A 20 -0.152 6.105 5.475 1.00 0.00 H new ATOM 0 HA GLU A 20 2.133 4.609 6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.751 4.320 6.237 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.024 2.878 5.612 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.944 4.069 8.228 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.505 3.085 8.174 1.00 0.00 H new ATOM 287 N ALA A 21 0.958 4.266 3.307 1.00 0.00 N ATOM 288 CA ALA A 21 1.263 3.791 1.964 1.00 0.00 C ATOM 289 C ALA A 21 2.451 4.545 1.420 1.00 0.00 C ATOM 290 O ALA A 21 3.289 3.994 0.712 1.00 0.00 O ATOM 291 CB ALA A 21 0.079 4.011 1.053 1.00 0.00 C ATOM 0 H ALA A 21 0.086 4.791 3.378 1.00 0.00 H new ATOM 0 HA ALA A 21 1.489 2.726 2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.319 3.652 0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.782 3.465 1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.155 5.075 1.011 1.00 0.00 H new ATOM 297 N PHE A 22 2.523 5.815 1.792 1.00 0.00 N ATOM 298 CA PHE A 22 3.608 6.679 1.384 1.00 0.00 C ATOM 299 C PHE A 22 4.910 6.087 1.877 1.00 0.00 C ATOM 300 O PHE A 22 5.922 6.124 1.191 1.00 0.00 O ATOM 301 CB PHE A 22 3.400 8.063 1.984 1.00 0.00 C ATOM 302 CG PHE A 22 4.415 9.068 1.548 1.00 0.00 C ATOM 303 CD1 PHE A 22 4.293 9.713 0.332 1.00 0.00 C ATOM 304 CD2 PHE A 22 5.483 9.373 2.364 1.00 0.00 C ATOM 305 CE1 PHE A 22 5.221 10.656 -0.060 1.00 0.00 C ATOM 306 CE2 PHE A 22 6.419 10.311 1.979 1.00 0.00 C ATOM 307 CZ PHE A 22 6.286 10.957 0.767 1.00 0.00 C ATOM 0 H PHE A 22 1.829 6.270 2.385 1.00 0.00 H new ATOM 0 HA PHE A 22 3.637 6.766 0.298 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.407 8.421 1.712 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.423 7.985 3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.463 9.477 -0.318 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.588 8.872 3.315 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.115 11.157 -1.011 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.254 10.539 2.625 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.013 11.697 0.465 1.00 0.00 H new ATOM 317 N SER A 23 4.858 5.521 3.071 1.00 0.00 N ATOM 318 CA SER A 23 6.030 4.871 3.651 1.00 0.00 C ATOM 319 C SER A 23 6.318 3.587 2.877 1.00 0.00 C ATOM 320 O SER A 23 7.460 3.135 2.793 1.00 0.00 O ATOM 321 CB SER A 23 5.815 4.559 5.135 1.00 0.00 C ATOM 322 OG SER A 23 6.359 5.577 5.957 1.00 0.00 O ATOM 0 H SER A 23 4.024 5.496 3.658 1.00 0.00 H new ATOM 0 HA SER A 23 6.881 5.548 3.578 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.749 4.456 5.337 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.279 3.604 5.379 1.00 0.00 H new ATOM 0 HG SER A 23 6.206 5.353 6.899 1.00 0.00 H new ATOM 328 N ALA A 24 5.262 3.013 2.304 1.00 0.00 N ATOM 329 CA ALA A 24 5.377 1.791 1.521 1.00 0.00 C ATOM 330 C ALA A 24 5.969 2.099 0.151 1.00 0.00 C ATOM 331 O ALA A 24 6.945 1.478 -0.269 1.00 0.00 O ATOM 332 CB ALA A 24 4.014 1.138 1.371 1.00 0.00 C ATOM 0 H ALA A 24 4.313 3.380 2.370 1.00 0.00 H new ATOM 0 HA ALA A 24 6.041 1.100 2.041 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.111 0.225 0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.616 0.895 2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.335 1.825 0.865 1.00 0.00 H new ATOM 338 N GLY A 25 5.376 3.070 -0.535 1.00 0.00 N ATOM 339 CA GLY A 25 5.868 3.452 -1.842 1.00 0.00 C ATOM 340 C GLY A 25 7.288 3.973 -1.774 1.00 0.00 C ATOM 341 O GLY A 25 8.121 3.602 -2.594 1.00 0.00 O ATOM 0 H GLY A 25 4.566 3.597 -0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.827 2.593 -2.512 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.219 4.218 -2.266 1.00 0.00 H new ATOM 345 N VAL A 26 7.576 4.840 -0.800 1.00 0.00 N ATOM 346 CA VAL A 26 8.923 5.393 -0.665 1.00 0.00 C ATOM 347 C VAL A 26 9.972 4.297 -0.501 1.00 0.00 C ATOM 348 O VAL A 26 11.012 4.351 -1.137 1.00 0.00 O ATOM 349 CB VAL A 26 9.033 6.349 0.540 1.00 0.00 C ATOM 350 CG1 VAL A 26 10.440 6.906 0.678 1.00 0.00 C ATOM 351 CG2 VAL A 26 8.041 7.475 0.415 1.00 0.00 C ATOM 0 H VAL A 26 6.906 5.169 -0.105 1.00 0.00 H new ATOM 0 HA VAL A 26 9.111 5.944 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 26 8.806 5.775 1.438 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.483 7.576 1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.144 6.086 0.822 1.00 0.00 H new ATOM 0 HG13 VAL A 26 10.704 7.456 -0.225 1.00 0.00 H new ATOM 0 HG21 VAL A 26 8.134 8.139 1.275 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.239 8.035 -0.499 1.00 0.00 H new ATOM 0 HG23 VAL A 26 7.031 7.067 0.379 1.00 0.00 H new ATOM 361 N HIS A 27 9.714 3.302 0.336 1.00 0.00 N ATOM 362 CA HIS A 27 10.690 2.232 0.527 1.00 0.00 C ATOM 363 C HIS A 27 10.952 1.534 -0.800 1.00 0.00 C ATOM 364 O HIS A 27 12.091 1.261 -1.161 1.00 0.00 O ATOM 365 CB HIS A 27 10.196 1.213 1.558 1.00 0.00 C ATOM 366 CG HIS A 27 10.140 1.752 2.944 1.00 0.00 C ATOM 367 ND1 HIS A 27 9.971 3.086 3.217 1.00 0.00 N ATOM 368 CD2 HIS A 27 10.225 1.128 4.144 1.00 0.00 C ATOM 369 CE1 HIS A 27 9.953 3.268 4.520 1.00 0.00 C ATOM 370 NE2 HIS A 27 10.105 2.094 5.109 1.00 0.00 N ATOM 0 H HIS A 27 8.858 3.211 0.884 1.00 0.00 H new ATOM 0 HA HIS A 27 11.614 2.674 0.899 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.203 0.869 1.270 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.852 0.343 1.541 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.362 0.069 4.309 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.834 4.216 5.023 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.129 1.934 6.116 1.00 0.00 H new ATOM 379 N ARG A 28 9.884 1.257 -1.524 1.00 0.00 N ATOM 380 CA ARG A 28 9.982 0.601 -2.820 1.00 0.00 C ATOM 381 C ARG A 28 10.582 1.533 -3.878 1.00 0.00 C ATOM 382 O ARG A 28 11.376 1.111 -4.717 1.00 0.00 O ATOM 383 CB ARG A 28 8.594 0.128 -3.256 1.00 0.00 C ATOM 384 CG ARG A 28 8.559 -0.472 -4.650 1.00 0.00 C ATOM 385 CD ARG A 28 9.347 -1.773 -4.721 1.00 0.00 C ATOM 386 NE ARG A 28 8.888 -2.744 -3.730 1.00 0.00 N ATOM 387 CZ ARG A 28 9.290 -4.010 -3.687 1.00 0.00 C ATOM 388 NH1 ARG A 28 10.156 -4.472 -4.581 1.00 0.00 N ATOM 389 NH2 ARG A 28 8.822 -4.820 -2.746 1.00 0.00 N ATOM 0 H ARG A 28 8.930 1.477 -1.236 1.00 0.00 H new ATOM 0 HA ARG A 28 10.649 -0.256 -2.723 1.00 0.00 H new ATOM 0 HB2 ARG A 28 8.233 -0.613 -2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.904 0.971 -3.216 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.525 -0.656 -4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.969 0.242 -5.364 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.252 -2.201 -5.719 1.00 0.00 H new ATOM 0 HD3 ARG A 28 10.405 -1.565 -4.563 1.00 0.00 H new ATOM 0 HE ARG A 28 8.218 -2.431 -3.028 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.518 -3.854 -5.307 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.460 -5.445 -4.541 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.155 -4.471 -2.058 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.129 -5.792 -2.711 1.00 0.00 H new ATOM 403 N LEU A 29 10.175 2.796 -3.837 1.00 0.00 N ATOM 404 CA LEU A 29 10.630 3.805 -4.791 1.00 0.00 C ATOM 405 C LEU A 29 12.049 4.297 -4.505 1.00 0.00 C ATOM 406 O LEU A 29 12.899 4.337 -5.395 1.00 0.00 O ATOM 407 CB LEU A 29 9.646 4.978 -4.786 1.00 0.00 C ATOM 408 CG LEU A 29 10.112 6.239 -5.511 1.00 0.00 C ATOM 409 CD1 LEU A 29 10.451 5.925 -6.958 1.00 0.00 C ATOM 410 CD2 LEU A 29 9.043 7.320 -5.434 1.00 0.00 C ATOM 0 H LEU A 29 9.519 3.152 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 29 10.660 3.340 -5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.712 4.646 -5.238 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.424 5.238 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 29 11.012 6.609 -5.020 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.781 6.834 -7.460 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.248 5.182 -6.992 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.568 5.533 -7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.390 8.212 -5.955 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.127 6.960 -5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.846 7.563 -4.390 1.00 0.00 H new ATOM 422 N ALA A 30 12.277 4.704 -3.265 1.00 0.00 N ATOM 423 CA ALA A 30 13.562 5.246 -2.837 1.00 0.00 C ATOM 424 C ALA A 30 14.674 4.200 -2.782 1.00 0.00 C ATOM 425 O ALA A 30 15.854 4.553 -2.823 1.00 0.00 O ATOM 426 CB ALA A 30 13.399 5.905 -1.479 1.00 0.00 C ATOM 0 H ALA A 30 11.576 4.668 -2.525 1.00 0.00 H new ATOM 0 HA ALA A 30 13.868 5.977 -3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 30 14.357 6.312 -1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.668 6.711 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.055 5.166 -0.755 1.00 0.00 H new