USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -165:sc= 0 (180deg=-0.148) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0145 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.0416 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 43:sc= 0.33 USER MOD Single : A 18 SER OG : rot -130:sc= -1.27 USER MOD Single : A 23 LYS NZ :NH3+ -147:sc= -0.424 (180deg=-1.95!) USER MOD Single : A 25 ASN : amide:sc= -0.291 X(o=-0.29,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.361 2.492 4.635 1.00 0.00 N ATOM 2 CA CYS A 1 2.424 3.285 3.859 1.00 0.00 C ATOM 3 C CYS A 1 1.236 3.638 4.755 1.00 0.00 C ATOM 4 O CYS A 1 0.781 4.781 4.769 1.00 0.00 O ATOM 5 CB CYS A 1 1.985 2.558 2.587 1.00 0.00 C ATOM 6 SG CYS A 1 3.349 2.093 1.457 1.00 0.00 S ATOM 0 H3 CYS A 1 4.276 2.455 4.142 1.00 0.00 H new ATOM 0 HA CYS A 1 2.909 4.202 3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.443 1.656 2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.284 3.194 2.046 1.00 0.00 H new ATOM 11 N GLY A 2 0.765 2.634 5.481 1.00 0.00 N ATOM 12 CA GLY A 2 -0.362 2.823 6.378 1.00 0.00 C ATOM 13 C GLY A 2 -1.688 2.597 5.647 1.00 0.00 C ATOM 14 O GLY A 2 -2.623 2.030 6.211 1.00 0.00 O ATOM 0 H GLY A 2 1.144 1.687 5.466 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.283 2.132 7.218 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.338 3.831 6.791 1.00 0.00 H new ATOM 18 N GLU A 3 -1.726 3.051 4.403 1.00 0.00 N ATOM 19 CA GLU A 3 -2.922 2.906 3.590 1.00 0.00 C ATOM 20 C GLU A 3 -3.139 1.435 3.225 1.00 0.00 C ATOM 21 O GLU A 3 -2.236 0.614 3.378 1.00 0.00 O ATOM 22 CB GLU A 3 -2.840 3.776 2.335 1.00 0.00 C ATOM 23 CG GLU A 3 -4.097 3.618 1.476 1.00 0.00 C ATOM 24 CD GLU A 3 -4.154 4.690 0.386 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.120 5.369 0.203 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.229 4.806 -0.240 1.00 0.00 O ATOM 0 H GLU A 3 -0.948 3.519 3.938 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.778 3.246 4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.719 4.821 2.620 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.960 3.500 1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.107 2.629 1.019 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.984 3.687 2.106 1.00 0.00 H new ATOM 33 N THR A 4 -4.343 1.148 2.751 1.00 0.00 N ATOM 34 CA THR A 4 -4.689 -0.208 2.362 1.00 0.00 C ATOM 35 C THR A 4 -5.302 -0.221 0.960 1.00 0.00 C ATOM 36 O THR A 4 -5.914 0.758 0.538 1.00 0.00 O ATOM 37 CB THR A 4 -5.615 -0.784 3.435 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.434 0.318 3.816 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.867 -1.153 4.718 1.00 0.00 C ATOM 0 H THR A 4 -5.090 1.831 2.628 1.00 0.00 H new ATOM 0 HA THR A 4 -3.804 -0.841 2.301 1.00 0.00 H new ATOM 0 HB THR A 4 -6.119 -1.667 3.042 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.066 0.032 4.508 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.571 -1.557 5.446 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.107 -1.902 4.494 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.390 -0.264 5.129 1.00 0.00 H new ATOM 47 N CYS A 5 -5.115 -1.342 0.278 1.00 0.00 N ATOM 48 CA CYS A 5 -5.642 -1.495 -1.067 1.00 0.00 C ATOM 49 C CYS A 5 -6.616 -2.676 -1.070 1.00 0.00 C ATOM 50 O CYS A 5 -6.587 -3.507 -1.976 1.00 0.00 O ATOM 51 CB CYS A 5 -4.523 -1.677 -2.095 1.00 0.00 C ATOM 52 SG CYS A 5 -3.788 -3.353 -2.141 1.00 0.00 S ATOM 0 H CYS A 5 -4.606 -2.152 0.632 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.171 -0.588 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.915 -1.440 -3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.734 -0.955 -1.884 1.00 0.00 H new ATOM 57 N THR A 6 -7.456 -2.711 -0.044 1.00 0.00 N ATOM 58 CA THR A 6 -8.437 -3.776 0.082 1.00 0.00 C ATOM 59 C THR A 6 -9.144 -4.011 -1.254 1.00 0.00 C ATOM 60 O THR A 6 -9.634 -5.108 -1.516 1.00 0.00 O ATOM 61 CB THR A 6 -9.392 -3.404 1.218 1.00 0.00 C ATOM 62 OG1 THR A 6 -8.803 -3.995 2.374 1.00 0.00 O ATOM 63 CG2 THR A 6 -10.749 -4.100 1.093 1.00 0.00 C ATOM 0 H THR A 6 -7.477 -2.020 0.706 1.00 0.00 H new ATOM 0 HA THR A 6 -7.962 -4.725 0.333 1.00 0.00 H new ATOM 0 HB THR A 6 -9.538 -2.324 1.231 1.00 0.00 H new ATOM 0 HG1 THR A 6 -9.357 -3.801 3.159 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.389 -3.802 1.924 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.219 -3.814 0.152 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.607 -5.181 1.114 1.00 0.00 H new ATOM 71 N LEU A 7 -9.174 -2.963 -2.064 1.00 0.00 N ATOM 72 CA LEU A 7 -9.813 -3.043 -3.366 1.00 0.00 C ATOM 73 C LEU A 7 -8.786 -3.491 -4.408 1.00 0.00 C ATOM 74 O LEU A 7 -9.132 -4.164 -5.377 1.00 0.00 O ATOM 75 CB LEU A 7 -10.498 -1.717 -3.709 1.00 0.00 C ATOM 76 CG LEU A 7 -11.057 -0.926 -2.526 1.00 0.00 C ATOM 77 CD1 LEU A 7 -11.715 0.372 -2.996 1.00 0.00 C ATOM 78 CD2 LEU A 7 -12.013 -1.785 -1.694 1.00 0.00 C ATOM 0 H LEU A 7 -8.766 -2.054 -1.844 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.605 -3.792 -3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.782 -1.087 -4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.314 -1.921 -4.402 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.226 -0.649 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.104 0.915 -2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.978 0.988 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.533 0.139 -3.678 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.396 -1.198 -0.859 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.844 -2.113 -2.318 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.480 -2.656 -1.311 1.00 0.00 H new ATOM 90 N GLY A 8 -7.587 -3.060 -4.207 1.00 0.00 N ATOM 91 CA GLY A 8 -6.481 -3.446 -5.067 1.00 0.00 C ATOM 92 C GLY A 8 -5.774 -2.215 -5.638 1.00 0.00 C ATOM 93 O GLY A 8 -5.009 -2.323 -6.594 1.00 0.00 O ATOM 0 H GLY A 8 -7.329 -2.430 -3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.770 -4.049 -4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.850 -4.069 -5.882 1.00 0.00 H new ATOM 97 N THR A 9 -6.057 -1.074 -5.025 1.00 0.00 N ATOM 98 CA THR A 9 -5.458 0.176 -5.462 1.00 0.00 C ATOM 99 C THR A 9 -4.939 0.967 -4.258 1.00 0.00 C ATOM 100 O THR A 9 -5.398 0.767 -3.135 1.00 0.00 O ATOM 101 CB THR A 9 -6.498 0.937 -6.285 1.00 0.00 C ATOM 102 OG1 THR A 9 -6.756 0.081 -7.395 1.00 0.00 O ATOM 103 CG2 THR A 9 -5.927 2.207 -6.919 1.00 0.00 C ATOM 0 H THR A 9 -6.692 -0.989 -4.231 1.00 0.00 H new ATOM 0 HA THR A 9 -4.589 -0.002 -6.095 1.00 0.00 H new ATOM 0 HB THR A 9 -7.344 1.197 -5.649 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.422 0.497 -7.981 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.706 2.710 -7.492 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.565 2.874 -6.136 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.102 1.944 -7.581 1.00 0.00 H new ATOM 111 N CYS A 10 -3.989 1.847 -4.535 1.00 0.00 N ATOM 112 CA CYS A 10 -3.402 2.669 -3.489 1.00 0.00 C ATOM 113 C CYS A 10 -3.544 4.137 -3.895 1.00 0.00 C ATOM 114 O CYS A 10 -3.452 4.470 -5.076 1.00 0.00 O ATOM 115 CB CYS A 10 -1.944 2.289 -3.222 1.00 0.00 C ATOM 116 SG CYS A 10 -1.705 0.632 -2.481 1.00 0.00 S ATOM 0 H CYS A 10 -3.611 2.009 -5.468 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.930 2.500 -2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.394 2.334 -4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.505 3.035 -2.559 1.00 0.00 H new ATOM 121 N TYR A 11 -3.766 4.976 -2.893 1.00 0.00 N ATOM 122 CA TYR A 11 -3.921 6.400 -3.132 1.00 0.00 C ATOM 123 C TYR A 11 -2.571 7.117 -3.074 1.00 0.00 C ATOM 124 O TYR A 11 -2.326 8.051 -3.836 1.00 0.00 O ATOM 125 CB TYR A 11 -4.810 6.922 -2.001 1.00 0.00 C ATOM 126 CG TYR A 11 -6.242 6.385 -2.037 1.00 0.00 C ATOM 127 CD1 TYR A 11 -6.630 5.520 -3.040 1.00 0.00 C ATOM 128 CD2 TYR A 11 -7.146 6.764 -1.065 1.00 0.00 C ATOM 129 CE1 TYR A 11 -7.978 5.014 -3.074 1.00 0.00 C ATOM 130 CE2 TYR A 11 -8.494 6.258 -1.099 1.00 0.00 C ATOM 131 CZ TYR A 11 -8.843 5.408 -2.101 1.00 0.00 C ATOM 132 OH TYR A 11 -10.116 4.929 -2.133 1.00 0.00 O ATOM 0 H TYR A 11 -3.842 4.696 -1.915 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.349 6.579 -4.118 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.358 6.657 -1.045 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.840 8.011 -2.049 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.922 5.222 -3.800 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.842 7.440 -0.279 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.295 4.337 -3.854 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.211 6.547 -0.345 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.622 5.293 -1.377 1.00 0.00 H new ATOM 142 N THR A 12 -1.729 6.651 -2.163 1.00 0.00 N ATOM 143 CA THR A 12 -0.409 7.236 -1.996 1.00 0.00 C ATOM 144 C THR A 12 0.543 6.721 -3.076 1.00 0.00 C ATOM 145 O THR A 12 0.901 5.544 -3.084 1.00 0.00 O ATOM 146 CB THR A 12 0.066 6.933 -0.573 1.00 0.00 C ATOM 147 OG1 THR A 12 -0.841 7.653 0.256 1.00 0.00 O ATOM 148 CG2 THR A 12 1.428 7.558 -0.265 1.00 0.00 C ATOM 0 H THR A 12 -1.935 5.876 -1.533 1.00 0.00 H new ATOM 0 HA THR A 12 -0.438 8.318 -2.121 1.00 0.00 H new ATOM 0 HB THR A 12 0.121 5.854 -0.431 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.662 7.131 0.372 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.718 7.313 0.757 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.173 7.167 -0.958 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.365 8.641 -0.374 1.00 0.00 H new ATOM 156 N GLN A 13 0.926 7.627 -3.964 1.00 0.00 N ATOM 157 CA GLN A 13 1.830 7.279 -5.047 1.00 0.00 C ATOM 158 C GLN A 13 3.187 6.849 -4.488 1.00 0.00 C ATOM 159 O GLN A 13 3.649 7.390 -3.485 1.00 0.00 O ATOM 160 CB GLN A 13 1.985 8.444 -6.028 1.00 0.00 C ATOM 161 CG GLN A 13 0.674 8.717 -6.767 1.00 0.00 C ATOM 162 CD GLN A 13 0.824 9.892 -7.735 1.00 0.00 C ATOM 163 OE1 GLN A 13 0.706 11.049 -7.369 1.00 0.00 O ATOM 164 NE2 GLN A 13 1.090 9.531 -8.987 1.00 0.00 N ATOM 0 H GLN A 13 0.626 8.602 -3.955 1.00 0.00 H new ATOM 0 HA GLN A 13 1.402 6.440 -5.595 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.296 9.339 -5.489 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.771 8.216 -6.747 1.00 0.00 H new ATOM 0 HG2 GLN A 13 0.370 7.826 -7.316 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.115 8.933 -6.047 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.176 8.543 -9.226 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.208 10.242 -9.709 1.00 0.00 H new ATOM 173 N GLY A 14 3.789 5.879 -5.162 1.00 0.00 N ATOM 174 CA GLY A 14 5.083 5.369 -4.746 1.00 0.00 C ATOM 175 C GLY A 14 4.930 4.098 -3.909 1.00 0.00 C ATOM 176 O GLY A 14 5.894 3.362 -3.706 1.00 0.00 O ATOM 0 H GLY A 14 3.403 5.433 -5.994 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.694 5.159 -5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.608 6.129 -4.167 1.00 0.00 H new ATOM 180 N CYS A 15 3.708 3.879 -3.443 1.00 0.00 N ATOM 181 CA CYS A 15 3.414 2.710 -2.632 1.00 0.00 C ATOM 182 C CYS A 15 2.703 1.680 -3.513 1.00 0.00 C ATOM 183 O CYS A 15 1.772 2.020 -4.241 1.00 0.00 O ATOM 184 CB CYS A 15 2.589 3.070 -1.396 1.00 0.00 C ATOM 185 SG CYS A 15 3.574 3.513 0.083 1.00 0.00 S ATOM 0 H CYS A 15 2.910 4.492 -3.612 1.00 0.00 H new ATOM 0 HA CYS A 15 4.344 2.284 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.936 3.906 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.946 2.226 -1.147 1.00 0.00 H new ATOM 190 N THR A 16 3.168 0.444 -3.416 1.00 0.00 N ATOM 191 CA THR A 16 2.588 -0.637 -4.195 1.00 0.00 C ATOM 192 C THR A 16 1.440 -1.294 -3.425 1.00 0.00 C ATOM 193 O THR A 16 1.483 -1.384 -2.199 1.00 0.00 O ATOM 194 CB THR A 16 3.709 -1.611 -4.561 1.00 0.00 C ATOM 195 OG1 THR A 16 4.584 -1.573 -3.437 1.00 0.00 O ATOM 196 CG2 THR A 16 4.570 -1.104 -5.721 1.00 0.00 C ATOM 0 H THR A 16 3.940 0.166 -2.810 1.00 0.00 H new ATOM 0 HA THR A 16 2.147 -0.265 -5.119 1.00 0.00 H new ATOM 0 HB THR A 16 3.278 -2.577 -4.824 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.056 -1.582 -2.611 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.350 -1.833 -5.940 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.946 -0.964 -6.603 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.028 -0.154 -5.446 1.00 0.00 H new ATOM 204 N CYS A 17 0.442 -1.734 -4.175 1.00 0.00 N ATOM 205 CA CYS A 17 -0.715 -2.379 -3.578 1.00 0.00 C ATOM 206 C CYS A 17 -0.344 -3.828 -3.253 1.00 0.00 C ATOM 207 O CYS A 17 -0.498 -4.714 -4.091 1.00 0.00 O ATOM 208 CB CYS A 17 -1.943 -2.296 -4.488 1.00 0.00 C ATOM 209 SG CYS A 17 -3.266 -3.498 -4.103 1.00 0.00 S ATOM 0 H CYS A 17 0.410 -1.657 -5.192 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.989 -1.860 -2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.357 -1.289 -4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.624 -2.446 -5.519 1.00 0.00 H new ATOM 214 N SER A 18 0.140 -4.022 -2.035 1.00 0.00 N ATOM 215 CA SER A 18 0.416 -5.362 -1.545 1.00 0.00 C ATOM 216 C SER A 18 -0.740 -5.847 -0.667 1.00 0.00 C ATOM 217 O SER A 18 -0.591 -5.975 0.547 1.00 0.00 O ATOM 218 CB SER A 18 1.730 -5.402 -0.761 1.00 0.00 C ATOM 219 OG SER A 18 2.656 -4.421 -1.221 1.00 0.00 O ATOM 0 H SER A 18 0.348 -3.274 -1.373 1.00 0.00 H new ATOM 0 HA SER A 18 0.516 -6.026 -2.404 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.526 -5.240 0.297 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.176 -6.392 -0.851 1.00 0.00 H new ATOM 0 HG SER A 18 3.526 -4.843 -1.383 1.00 0.00 H new ATOM 225 N TRP A 19 -1.866 -6.103 -1.316 1.00 0.00 N ATOM 226 CA TRP A 19 -3.081 -6.451 -0.600 1.00 0.00 C ATOM 227 C TRP A 19 -2.686 -7.277 0.626 1.00 0.00 C ATOM 228 O TRP A 19 -1.724 -8.042 0.580 1.00 0.00 O ATOM 229 CB TRP A 19 -4.069 -7.176 -1.515 1.00 0.00 C ATOM 230 CG TRP A 19 -5.506 -7.195 -0.988 1.00 0.00 C ATOM 231 CD1 TRP A 19 -6.540 -6.439 -1.384 1.00 0.00 C ATOM 232 CD2 TRP A 19 -6.028 -8.047 0.053 1.00 0.00 C ATOM 233 NE1 TRP A 19 -7.686 -6.741 -0.676 1.00 0.00 N ATOM 234 CE2 TRP A 19 -7.365 -7.749 0.225 1.00 0.00 C ATOM 235 CE3 TRP A 19 -5.393 -9.036 0.823 1.00 0.00 C ATOM 236 CZ2 TRP A 19 -8.180 -8.396 1.163 1.00 0.00 C ATOM 237 CZ3 TRP A 19 -6.221 -9.672 1.756 1.00 0.00 C ATOM 238 CH2 TRP A 19 -7.568 -9.384 1.941 1.00 0.00 C ATOM 0 H TRP A 19 -1.962 -6.076 -2.331 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.601 -5.554 -0.264 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -4.058 -6.699 -2.495 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.731 -8.203 -1.657 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.484 -5.689 -2.159 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.600 -6.304 -0.793 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.349 -9.286 0.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.224 -8.145 1.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.782 -10.440 2.375 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.140 -9.921 2.683 1.00 0.00 H new ATOM 249 N PRO A 20 -3.469 -7.090 1.722 1.00 0.00 N ATOM 250 CA PRO A 20 -4.466 -6.033 1.758 1.00 0.00 C ATOM 251 C PRO A 20 -3.808 -4.665 1.952 1.00 0.00 C ATOM 252 O PRO A 20 -4.435 -3.632 1.722 1.00 0.00 O ATOM 253 CB PRO A 20 -5.399 -6.410 2.897 1.00 0.00 C ATOM 254 CG PRO A 20 -4.632 -7.406 3.751 1.00 0.00 C ATOM 255 CD PRO A 20 -3.428 -7.876 2.951 1.00 0.00 C ATOM 0 HA PRO A 20 -5.018 -5.944 0.822 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.680 -5.532 3.478 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.321 -6.850 2.517 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.313 -6.942 4.684 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.268 -8.251 4.016 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.500 -7.708 3.497 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.485 -8.944 2.740 1.00 0.00 H new ATOM 263 N ILE A 21 -2.552 -4.702 2.373 1.00 0.00 N ATOM 264 CA ILE A 21 -1.866 -3.491 2.788 1.00 0.00 C ATOM 265 C ILE A 21 -1.066 -2.933 1.609 1.00 0.00 C ATOM 266 O ILE A 21 -0.798 -3.645 0.643 1.00 0.00 O ATOM 267 CB ILE A 21 -1.019 -3.756 4.035 1.00 0.00 C ATOM 268 CG1 ILE A 21 -1.887 -4.254 5.192 1.00 0.00 C ATOM 269 CG2 ILE A 21 -0.207 -2.517 4.419 1.00 0.00 C ATOM 270 CD1 ILE A 21 -2.724 -3.116 5.778 1.00 0.00 C ATOM 0 H ILE A 21 -1.992 -5.552 2.435 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.586 -2.725 3.076 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.307 -4.548 3.803 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.544 -5.050 4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.253 -4.682 5.969 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.386 -2.732 5.308 1.00 0.00 H new ATOM 0 HG22 ILE A 21 0.456 -2.247 3.597 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.884 -1.688 4.626 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.332 -3.497 6.599 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.064 -2.332 6.149 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.374 -2.707 5.005 1.00 0.00 H new ATOM 282 N CYS A 22 -0.709 -1.663 1.726 1.00 0.00 N ATOM 283 CA CYS A 22 0.164 -1.038 0.747 1.00 0.00 C ATOM 284 C CYS A 22 1.579 -0.987 1.327 1.00 0.00 C ATOM 285 O CYS A 22 1.768 -0.605 2.481 1.00 0.00 O ATOM 286 CB CYS A 22 -0.338 0.351 0.346 1.00 0.00 C ATOM 287 SG CYS A 22 -1.895 0.356 -0.616 1.00 0.00 S ATOM 0 H CYS A 22 -1.008 -1.049 2.484 1.00 0.00 H new ATOM 0 HA CYS A 22 0.169 -1.629 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.483 0.944 1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.436 0.847 -0.240 1.00 0.00 H new ATOM 292 N LYS A 23 2.537 -1.379 0.500 1.00 0.00 N ATOM 293 CA LYS A 23 3.929 -1.385 0.916 1.00 0.00 C ATOM 294 C LYS A 23 4.732 -0.451 0.007 1.00 0.00 C ATOM 295 O LYS A 23 4.325 -0.176 -1.121 1.00 0.00 O ATOM 296 CB LYS A 23 4.470 -2.814 0.961 1.00 0.00 C ATOM 297 CG LYS A 23 4.209 -3.457 2.325 1.00 0.00 C ATOM 298 CD LYS A 23 2.721 -3.766 2.510 1.00 0.00 C ATOM 299 CE LYS A 23 2.524 -5.007 3.383 1.00 0.00 C ATOM 300 NZ LYS A 23 3.383 -6.116 2.909 1.00 0.00 N ATOM 0 H LYS A 23 2.376 -1.695 -0.456 1.00 0.00 H new ATOM 0 HA LYS A 23 4.024 -1.002 1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.000 -3.409 0.178 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.541 -2.808 0.757 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.789 -4.376 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.546 -2.788 3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.223 -2.912 2.968 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.255 -3.923 1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.764 -4.771 4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.478 -5.313 3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.901 -7.023 3.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.568 -6.002 1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.284 -6.103 3.428 1.00 0.00 H new ATOM 313 N ARG A 24 5.858 0.009 0.531 1.00 0.00 N ATOM 314 CA ARG A 24 6.722 0.905 -0.220 1.00 0.00 C ATOM 315 C ARG A 24 8.118 0.296 -0.368 1.00 0.00 C ATOM 316 O ARG A 24 8.951 0.420 0.529 1.00 0.00 O ATOM 317 CB ARG A 24 6.837 2.265 0.471 1.00 0.00 C ATOM 318 CG ARG A 24 7.200 3.361 -0.534 1.00 0.00 C ATOM 319 CD ARG A 24 7.702 4.617 0.183 1.00 0.00 C ATOM 320 NE ARG A 24 8.634 5.361 -0.694 1.00 0.00 N ATOM 321 CZ ARG A 24 8.247 6.246 -1.623 1.00 0.00 C ATOM 322 NH1 ARG A 24 6.944 6.503 -1.802 1.00 0.00 N ATOM 323 NH2 ARG A 24 9.163 6.874 -2.372 1.00 0.00 N ATOM 0 H ARG A 24 6.193 -0.222 1.467 1.00 0.00 H new ATOM 0 HA ARG A 24 6.278 1.047 -1.205 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.893 2.511 0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.596 2.217 1.252 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.968 2.995 -1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.328 3.607 -1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.859 5.253 0.454 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.204 4.341 1.110 1.00 0.00 H new ATOM 0 HE ARG A 24 9.633 5.189 -0.584 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.247 6.025 -1.231 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.649 7.177 -2.509 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.155 6.679 -2.235 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.869 7.548 -3.079 1.00 0.00 H new ATOM 337 N ASN A 25 8.329 -0.349 -1.506 1.00 0.00 N ATOM 338 CA ASN A 25 9.610 -0.976 -1.782 1.00 0.00 C ATOM 339 C ASN A 25 9.777 -2.202 -0.883 1.00 0.00 C ATOM 340 O ASN A 25 10.899 -2.630 -0.612 1.00 0.00 O ATOM 341 CB ASN A 25 10.768 -0.018 -1.496 1.00 0.00 C ATOM 342 CG ASN A 25 10.507 1.357 -2.115 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.295 1.498 -3.308 1.00 0.00 O ATOM 344 ND2 ASN A 25 10.536 2.359 -1.241 1.00 0.00 N ATOM 0 H ASN A 25 7.635 -0.451 -2.247 1.00 0.00 H new ATOM 0 HA ASN A 25 9.627 -1.256 -2.835 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.903 0.084 -0.419 1.00 0.00 H new ATOM 0 HB3 ASN A 25 11.694 -0.431 -1.896 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.375 3.316 -1.556 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.719 2.171 -0.255 1.00 0.00 H new ATOM 351 N GLY A 26 8.645 -2.733 -0.444 1.00 0.00 N ATOM 352 CA GLY A 26 8.653 -3.902 0.421 1.00 0.00 C ATOM 353 C GLY A 26 8.717 -3.494 1.893 1.00 0.00 C ATOM 354 O GLY A 26 9.428 -4.114 2.683 1.00 0.00 O ATOM 0 H GLY A 26 7.717 -2.376 -0.671 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.757 -4.496 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.508 -4.533 0.177 1.00 0.00 H new ATOM 358 N LEU A 27 7.967 -2.451 2.220 1.00 0.00 N ATOM 359 CA LEU A 27 7.931 -1.953 3.584 1.00 0.00 C ATOM 360 C LEU A 27 6.533 -1.408 3.886 1.00 0.00 C ATOM 361 O LEU A 27 6.051 -0.509 3.199 1.00 0.00 O ATOM 362 CB LEU A 27 9.050 -0.934 3.813 1.00 0.00 C ATOM 363 CG LEU A 27 10.459 -1.387 3.424 1.00 0.00 C ATOM 364 CD1 LEU A 27 11.408 -0.193 3.312 1.00 0.00 C ATOM 365 CD2 LEU A 27 10.982 -2.447 4.397 1.00 0.00 C ATOM 0 H LEU A 27 7.380 -1.937 1.563 1.00 0.00 H new ATOM 0 HA LEU A 27 8.119 -2.762 4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.812 -0.030 3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.056 -0.661 4.868 1.00 0.00 H new ATOM 0 HG LEU A 27 10.409 -1.851 2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.402 -0.543 3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.040 0.494 2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.459 0.322 4.271 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.985 -2.752 4.098 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.014 -2.032 5.404 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.320 -3.313 4.382 1.00 0.00 H new ATOM 377 N PRO A 28 5.905 -1.991 4.942 1.00 0.00 N ATOM 378 CA PRO A 28 4.573 -1.574 5.344 1.00 0.00 C ATOM 379 C PRO A 28 4.614 -0.227 6.068 1.00 0.00 C ATOM 380 O PRO A 28 4.116 -0.103 7.185 1.00 0.00 O ATOM 381 CB PRO A 28 4.055 -2.703 6.220 1.00 0.00 C ATOM 382 CG PRO A 28 5.281 -3.489 6.655 1.00 0.00 C ATOM 383 CD PRO A 28 6.446 -3.058 5.779 1.00 0.00 C ATOM 0 HA PRO A 28 3.910 -1.410 4.494 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.515 -2.312 7.083 1.00 0.00 H new ATOM 0 HB3 PRO A 28 3.360 -3.337 5.670 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.503 -3.300 7.705 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.103 -4.560 6.554 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.284 -2.704 6.380 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.815 -3.887 5.175 1.00 0.00 H new ATOM 391 N VAL A 29 5.214 0.749 5.401 1.00 0.00 N ATOM 392 CA VAL A 29 5.328 2.082 5.967 1.00 0.00 C ATOM 393 C VAL A 29 4.436 3.044 5.180 1.00 0.00 C ATOM 394 O VAL A 29 4.732 4.233 5.084 1.00 0.00 O ATOM 395 CB VAL A 29 6.795 2.516 5.996 1.00 0.00 C ATOM 396 CG1 VAL A 29 7.339 2.703 4.577 1.00 0.00 C ATOM 397 CG2 VAL A 29 6.975 3.789 6.825 1.00 0.00 C ATOM 0 H VAL A 29 5.626 0.643 4.474 1.00 0.00 H new ATOM 0 HA VAL A 29 4.981 2.088 7.000 1.00 0.00 H new ATOM 0 HB VAL A 29 7.370 1.723 6.474 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.383 3.011 4.625 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.263 1.762 4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.758 3.468 4.063 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.027 4.075 6.829 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.382 4.593 6.390 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.645 3.607 7.848 1.00 0.00 H new TER 407 VAL A 29