#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1crh n GLU -4 N 0.00 0.00 -4.14 1.09 1.02 -1.26 -5.08 120.64 112.26 1crh n GLU -4 Ca 0.00 -0.05 -0.22 0.00 -0.02 0.00 0.00 57.16 56.87 1crh n GLU -4 Cb 0.00 -0.21 -0.17 0.00 -0.02 0.00 0.00 31.44 31.04 1crh n GLU -4 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 1crh s PHE -3 N 0.00 0.94 0.09 -0.32 5.36 -1.26 -5.07 117.98 117.72 1crh s PHE -3 Ca 0.00 -0.32 0.10 0.00 -0.96 0.00 0.00 56.93 55.75 1crh s PHE -3 Cb 0.00 -0.82 -0.03 0.00 -0.34 0.00 0.00 43.02 41.83 1crh s PHE -3 CO 0.00 -0.26 -0.27 0.15 -1.46 0.00 0.00 175.22 173.38 1crh s LYS -2 N 1.13 1.59 -0.04 10.12 1.02 -1.26 -5.08 119.74 127.22 1crh s LYS -2 Ca -0.07 -1.23 -0.30 0.00 0.02 0.00 0.00 55.97 54.39 1crh s LYS -2 Cb -0.14 -1.93 -0.03 0.00 -0.52 0.00 0.00 37.83 35.21 1crh s LYS -2 CO -0.01 0.48 1.11 0.00 -0.92 0.00 0.00 175.35 176.01 1crh s ALA -1 N -0.94 3.40 0.33 5.17 0.00 -1.26 -4.81 121.76 123.65 1crh s ALA -1 Ca 0.13 0.57 0.00 0.00 0.00 0.00 0.00 51.96 52.66 1crh s ALA -1 Cb -0.10 -3.46 0.00 0.00 0.00 0.00 0.00 23.12 19.56 1crh s ALA -1 CO 0.04 -0.59 0.00 0.41 0.00 0.00 0.00 175.76 175.62 1crh n GLY 1 N 3.20 0.98 3.61 0.00 0.00 -1.24 -4.98 105.19 106.75 1crh n GLY 1 Ca 0.09 -1.95 -0.40 0.00 0.00 0.00 0.00 46.02 43.76 1crh n GLY 1 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1crh s SER 2 N -1.00 6.40 0.17 1.61 0.15 -1.26 -4.84 113.70 114.92 1crh s SER 2 Ca 0.00 0.44 -0.11 0.00 0.70 0.00 0.00 55.95 56.98 1crh s SER 2 Cb 0.00 -2.27 0.05 0.00 -1.71 0.00 0.00 66.02 62.08 1crh s SER 2 CO 0.00 -0.30 1.63 0.00 1.20 0.00 0.00 173.24 175.77 1crh h ALA 3 N 8.08 0.75 -0.49 5.45 0.00 -1.87 0.80 119.26 131.98 1crh h ALA 3 Ca -0.29 -0.29 0.02 0.00 0.00 0.00 0.00 54.91 54.35 1crh h ALA 3 Cb 1.14 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.69 1crh h ALA 3 CO 0.71 0.55 0.29 0.87 0.00 0.00 0.00 179.25 181.68 1crh h LYS 4 N 0.85 0.57 -0.13 0.00 1.57 -1.93 1.11 116.57 118.61 1crh h LYS 4 Ca 0.16 -0.03 -0.11 0.00 -1.87 0.00 0.00 60.65 58.80 1crh h LYS 4 Cb 0.50 -0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.67 1crh h LYS 4 CO 0.02 0.38 -0.39 -0.22 -0.57 0.00 0.00 179.45 178.67 1crh h LYS 5 N 0.59 0.29 0.40 3.15 1.63 -1.75 -2.79 116.57 118.09 1crh h LYS 5 Ca 0.19 -0.14 -0.02 0.00 -0.85 0.00 0.00 60.65 59.84 1crh h LYS 5 Cb 0.00 -0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.63 1crh h LYS 5 CO -0.08 0.64 -0.19 0.78 -3.45 0.00 0.00 179.45 177.15 1crh h GLY 6 N 1.17 -0.56 0.18 5.01 0.00 0.20 -2.56 103.07 106.51 1crh h GLY 6 Ca 0.02 0.21 0.19 0.00 0.00 0.00 0.00 47.33 47.76 1crh h GLY 6 CO 0.06 -0.20 0.61 0.00 0.00 0.00 0.00 176.54 177.01 1crh h ALA 7 N -0.06 1.83 0.00 3.60 0.00 0.15 0.50 119.26 125.27 1crh h ALA 7 Ca -0.05 0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 1crh h ALA 7 Cb 0.46 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 1crh h ALA 7 CO 0.09 -0.17 -0.57 1.79 0.00 0.00 0.00 179.25 180.38 1crh h THR 8 N 0.67 0.64 -0.12 0.00 1.35 -1.47 -2.02 112.91 111.96 1crh h THR 8 Ca 0.55 -1.95 -0.09 0.00 -0.55 0.00 0.00 66.41 64.37 1crh h THR 8 Cb 0.98 2.26 0.00 0.00 -1.73 0.00 0.00 68.15 69.66 1crh h THR 8 CO -0.32 0.37 -0.28 0.25 -0.25 0.00 0.00 175.52 175.29 1crh h LEU 9 N 0.00 0.45 0.34 3.87 5.85 -0.90 -2.26 115.31 122.67 1crh h LEU 9 Ca -0.02 -0.58 -0.00 0.00 0.84 0.00 0.00 57.88 58.12 1crh h LEU 9 Cb 1.34 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 42.21 1crh h LEU 9 CO 0.05 0.95 -0.37 0.15 -0.34 0.00 0.00 178.44 178.87 1crh h PHE 10 N -0.02 -1.02 -0.92 1.25 3.04 -0.93 0.41 116.94 118.76 1crh h PHE 10 Ca -0.00 0.01 0.20 0.00 3.98 0.00 0.00 57.97 62.15 1crh h PHE 10 Cb 0.88 0.40 -0.11 0.00 2.56 0.00 0.00 35.95 39.68 1crh h PHE 10 CO 0.11 -0.52 0.48 0.87 -2.02 0.00 0.00 178.31 177.23 1crh h LYS 11 N -0.75 0.54 0.00 1.11 1.57 -1.33 0.18 116.57 117.89 1crh h LYS 11 Ca -0.02 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.73 1crh h LYS 11 Cb 0.68 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1crh h LYS 11 CO -0.08 0.36 -1.07 0.25 -0.57 0.00 0.00 179.45 178.33 1crh n THR 12 N -4.92 0.49 0.10 -0.16 -2.24 -0.85 -4.24 114.28 102.46 1crh n THR 12 Ca 0.22 -0.49 0.01 0.00 -2.27 0.00 0.00 64.05 61.52 1crh n THR 12 Cb 0.59 -0.23 -0.01 0.00 -2.10 0.00 0.00 70.33 68.58 1crh n THR 12 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1crh n ARG 13 N -2.51 5.55 0.00 -0.78 1.74 0.14 -4.86 116.66 115.93 1crh n ARG 13 Ca 0.00 -0.07 0.00 0.00 -0.77 0.00 0.00 57.85 57.01 1crh n ARG 13 Cb 0.53 -0.65 0.00 0.00 -1.02 0.00 0.00 32.46 31.32 1crh n ARG 13 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1crh h LEU 15 N 0.00 0.48 -1.46 0.00 5.85 -1.64 0.25 115.31 118.79 1crh h LEU 15 Ca 0.00 0.03 0.46 0.00 0.84 0.00 0.00 57.88 59.21 1crh h LEU 15 Cb 0.11 -0.07 -0.13 0.00 0.37 0.00 0.00 40.66 40.95 1crh h LEU 15 CO 0.00 0.32 0.92 -0.61 -0.34 0.00 0.00 178.44 178.73 1crh h GLN 16 N 0.61 0.04 0.00 1.25 4.15 -1.88 -3.09 115.11 116.20 1crh h GLN 16 Ca 0.26 -0.00 -0.00 0.00 0.77 0.00 0.00 58.65 59.67 1crh h GLN 16 Cb 0.14 -0.01 -0.00 0.00 0.21 0.00 0.00 27.48 27.82 1crh h GLN 16 CO -0.16 0.03 -1.07 0.00 -1.93 0.00 0.00 178.83 175.70 1crh s HIS 18 N -2.10 1.21 0.15 0.00 3.76 -0.06 -0.46 115.29 117.79 1crh s HIS 18 Ca -0.01 -0.58 0.06 0.00 -0.15 0.00 0.00 55.06 54.38 1crh s HIS 18 Cb 0.01 -0.65 -0.04 0.00 1.11 0.00 0.00 32.58 33.01 1crh s HIS 18 CO 0.06 0.06 0.06 0.95 -0.85 0.00 0.00 174.74 175.03 1crh s THR 19 N -2.11 4.16 -0.10 1.30 -4.23 -1.26 -4.23 115.64 109.17 1crh s THR 19 Ca 0.05 -1.15 0.03 0.00 -1.18 0.00 0.00 61.69 59.44 1crh s THR 19 Cb -0.05 -3.08 -0.04 0.00 1.34 0.00 0.00 72.50 70.67 1crh s THR 19 CO 0.02 -0.05 0.11 1.33 -0.54 0.00 0.00 174.62 175.48 1crh n VAL 20 N -0.05 0.00 -2.40 2.29 0.24 -1.26 -2.64 118.33 114.50 1crh n VAL 20 Ca -0.09 -0.33 -0.36 0.00 -2.04 0.00 0.00 64.34 61.52 1crh n VAL 20 Cb 0.54 0.84 -0.02 0.00 -1.47 0.00 0.00 33.84 33.73 1crh n VAL 20 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 1crh s GLU 21 N -1.54 3.78 -0.08 7.34 8.01 -1.26 -3.76 118.70 131.18 1crh s GLU 21 Ca 0.00 1.56 -0.32 0.00 0.01 0.00 0.00 54.97 56.23 1crh s GLU 21 Cb 0.02 -2.26 -0.10 0.00 -4.31 0.00 0.00 34.13 27.48 1crh s GLU 21 CO 0.12 -0.49 1.97 1.17 0.01 0.00 0.00 175.26 178.04 1crh n LYS 22 N -0.70 2.30 -0.86 1.61 3.00 -1.26 0.05 118.16 122.30 1crh n LYS 22 Ca 0.08 0.82 0.00 0.00 -0.00 0.00 0.00 58.31 59.21 1crh n LYS 22 Cb 0.50 -2.82 0.00 0.00 0.00 0.00 0.00 35.03 32.72 1crh n LYS 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1crh n GLY 23 N 4.75 0.65 3.78 3.14 0.00 -1.26 -5.01 105.19 111.23 1crh n GLY 23 Ca 0.24 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.90 1crh n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1crh s GLY 24 N -1.97 2.66 0.68 -0.02 0.00 0.11 -5.01 107.32 103.77 1crh s GLY 24 Ca 0.00 0.78 -0.10 0.00 0.00 0.00 0.00 44.72 45.39 1crh s GLY 24 CO 0.00 1.17 1.06 2.56 0.00 0.00 0.00 173.10 177.88 1crh s PRO 25 N -2.94 2.93 0.54 2.90 0.04 -1.26 -4.80 135.00 132.41 1crh s PRO 25 Ca 0.66 0.40 -0.09 0.00 0.04 0.00 0.00 61.00 62.00 1crh s PRO 25 Cb -0.23 -2.07 -0.04 0.00 0.04 0.00 0.00 34.50 32.19 1crh s PRO 25 CO 0.27 -0.93 0.92 -1.01 0.04 0.00 0.00 177.00 176.29 1crh s HIS 26 N -3.28 3.58 0.00 0.56 3.76 -1.26 -4.28 115.29 114.37 1crh s HIS 26 Ca 0.57 1.11 0.00 0.00 -0.15 0.00 0.00 55.06 56.59 1crh s HIS 26 Cb -0.11 -2.55 0.00 0.00 1.11 0.00 0.00 32.58 31.03 1crh s HIS 26 CO 0.51 -0.47 0.00 1.63 -0.85 0.00 0.00 174.74 175.56 1crh n LYS 27 N -2.36 0.23 -0.19 1.40 5.02 -1.26 -4.92 118.16 116.08 1crh n LYS 27 Ca 0.04 0.00 -0.03 0.00 -2.02 0.00 0.00 58.31 56.29 1crh n LYS 27 Cb 0.54 0.00 0.07 0.00 -0.02 0.00 0.00 35.03 35.62 1crh n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1crh h VAL 28 N 0.00 0.95 -2.36 -0.18 2.07 -1.83 -3.41 116.25 111.49 1crh h VAL 28 Ca 0.00 -0.19 -0.53 0.00 0.82 0.00 0.00 66.70 66.80 1crh h VAL 28 Cb 0.00 0.36 -0.06 0.00 -1.52 0.00 0.00 31.29 30.06 1crh h VAL 28 CO 0.00 0.10 -0.56 -0.83 0.02 0.00 0.00 177.57 176.30 1crh s GLY 29 N -2.90 1.53 0.74 2.17 0.00 0.40 -5.06 107.32 104.20 1crh s GLY 29 Ca -0.13 -1.40 -0.11 0.00 0.00 0.00 0.00 44.72 43.08 1crh s GLY 29 CO 0.74 -1.44 1.08 2.56 0.00 0.00 0.00 173.10 176.04 1crh s PRO 30 N -3.60 2.51 0.33 2.90 0.04 -1.26 -4.59 135.00 131.33 1crh s PRO 30 Ca 0.32 1.00 -0.29 0.00 0.04 0.00 0.00 61.00 62.07 1crh s PRO 30 Cb -0.08 -1.94 -0.10 0.00 0.04 0.00 0.00 34.50 32.42 1crh s PRO 30 CO 0.23 -1.41 1.30 1.21 0.04 0.00 0.00 177.00 178.37 1crh s ASN 31 N -3.63 6.78 -0.10 6.66 3.84 -1.26 -4.53 114.94 122.70 1crh s ASN 31 Ca 0.60 2.68 0.15 0.00 0.21 0.00 0.00 52.86 56.50 1crh s ASN 31 Cb -0.15 -2.65 0.54 0.00 -0.55 0.00 0.00 41.25 38.44 1crh s ASN 31 CO 0.55 -0.53 1.46 0.18 -2.79 0.00 0.00 177.10 175.97 1crh n LEU 32 N 0.84 3.97 -4.77 3.21 4.77 -1.08 -4.98 117.00 118.95 1crh n LEU 32 Ca 0.00 -2.49 -0.39 0.00 -0.03 0.00 0.00 56.01 53.09 1crh n LEU 32 Cb 0.42 -0.47 -0.01 0.00 -2.33 0.00 0.00 43.42 41.04 1crh n LEU 32 CO 0.59 0.74 0.95 -2.28 -1.33 0.00 0.00 177.39 176.06 1crh s HIS 33 N -1.91 2.84 -0.69 -1.77 2.46 -1.25 -1.86 115.29 113.12 1crh s HIS 33 Ca 0.40 1.42 0.00 0.00 0.47 0.00 0.00 55.06 57.35 1crh s HIS 33 Cb 0.27 -3.64 0.00 0.00 -0.13 0.00 0.00 32.58 29.08 1crh s HIS 33 CO 0.17 -2.02 0.00 0.41 -2.47 0.00 0.00 174.74 170.83 1crh n GLY 34 N 0.67 0.82 0.35 1.59 0.00 -0.55 -4.95 105.19 103.12 1crh n GLY 34 Ca 0.04 -0.30 0.03 0.00 0.00 0.00 0.00 46.02 45.79 1crh n GLY 34 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1crh h ILE 35 N 0.00 1.11 -3.42 -0.61 6.09 -1.59 -3.38 117.51 115.70 1crh h ILE 35 Ca -0.13 -0.32 -0.52 0.00 -1.37 0.00 0.00 64.86 62.51 1crh h ILE 35 Cb 0.64 0.08 0.04 0.00 0.47 0.00 0.00 36.82 38.05 1crh h ILE 35 CO 0.19 0.17 0.66 -0.36 -3.07 0.00 0.00 178.15 175.74 1crh s PHE 36 N -5.81 3.23 0.00 2.19 0.08 -1.26 -1.92 117.98 114.49 1crh s PHE 36 Ca -0.11 1.22 0.00 0.00 0.12 0.00 0.00 56.93 58.17 1crh s PHE 36 Cb 0.19 -3.62 0.00 0.00 -0.57 0.00 0.00 43.02 39.02 1crh s PHE 36 CO 0.78 -1.93 0.00 0.41 -0.10 0.00 0.00 175.22 174.39 1crh n GLY 37 N 2.22 3.16 3.89 4.36 0.00 0.30 -4.99 105.19 114.14 1crh n GLY 37 Ca 0.06 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.79 1crh n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1crh s ARG 38 N -0.40 3.54 0.25 1.61 3.52 -0.81 -4.69 118.95 121.97 1crh s ARG 38 Ca 0.00 0.45 0.03 0.00 -0.13 0.00 0.00 55.73 56.08 1crh s ARG 38 Cb 0.00 -2.23 -0.03 0.00 -1.56 0.00 0.00 34.95 31.13 1crh s ARG 38 CO 0.00 -0.40 0.39 -1.01 -0.81 0.00 0.00 175.30 173.47 1crh s HIS 39 N -2.96 3.47 0.36 5.12 3.76 -1.26 -0.56 115.29 123.22 1crh s HIS 39 Ca 0.51 0.09 -0.27 0.00 -0.15 0.00 0.00 55.06 55.24 1crh s HIS 39 Cb -0.11 -1.66 -0.09 0.00 1.11 0.00 0.00 32.58 31.83 1crh s HIS 39 CO 0.49 0.38 1.27 -1.54 -0.85 0.00 0.00 174.74 174.49 1crh s SER 40 N -3.87 6.62 -0.54 1.40 1.04 -0.82 -3.89 113.70 113.63 1crh s SER 40 Ca 0.36 2.59 -0.01 0.00 0.48 0.00 0.00 55.95 59.37 1crh s SER 40 Cb -0.09 -2.64 0.00 0.00 0.10 0.00 0.00 66.02 63.39 1crh s SER 40 CO 0.30 -0.63 0.10 0.61 0.98 0.00 0.00 173.24 174.61 1crh n GLY 41 N 0.76 0.20 0.00 7.32 0.00 -1.26 -4.43 105.19 107.77 1crh n GLY 41 Ca 0.02 -0.54 0.00 0.00 0.00 0.00 0.00 46.02 45.49 1crh n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1crh n GLN 42 N -1.72 2.04 -2.90 1.61 1.13 -1.25 -4.88 117.38 111.40 1crh n GLN 42 Ca -0.06 -1.21 -0.41 0.00 -1.94 0.00 0.00 57.00 53.38 1crh n GLN 42 Cb 0.55 -0.93 -0.04 0.00 0.11 0.00 0.00 30.24 29.93 1crh n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1crh s ALA 43 N -0.72 3.31 0.35 -1.58 0.00 -1.26 -4.99 121.76 116.86 1crh s ALA 43 Ca 0.00 0.26 -0.19 0.00 0.00 0.00 0.00 51.96 52.03 1crh s ALA 43 Cb 0.00 -3.14 -0.10 0.00 0.00 0.00 0.00 23.12 19.88 1crh s ALA 43 CO 0.00 -0.25 0.84 -1.83 0.00 0.00 0.00 175.76 174.52 1crh s GLU 44 N 1.12 4.20 0.00 0.00 -1.05 -1.26 -3.59 118.70 118.11 1crh s GLU 44 Ca 0.43 0.94 0.00 0.00 -0.15 0.00 0.00 54.97 56.19 1crh s GLU 44 Cb -0.19 -2.46 0.00 0.00 -0.44 0.00 0.00 34.13 31.05 1crh s GLU 44 CO 0.20 0.14 0.00 0.41 0.95 0.00 0.00 175.26 176.97 1crh n GLY 45 N -0.18 0.56 2.95 -3.83 0.00 -1.26 -5.04 105.19 98.39 1crh n GLY 45 Ca 0.04 -0.67 -0.21 0.00 0.00 0.00 0.00 46.02 45.17 1crh n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1crh s TYR 46 N -2.00 0.96 -0.50 1.61 5.04 -1.24 -5.00 117.35 116.22 1crh s TYR 46 Ca 0.00 -0.29 -0.19 0.00 -2.44 0.00 0.00 57.07 54.16 1crh s TYR 46 Cb 0.00 -0.75 0.06 0.00 0.35 0.00 0.00 41.96 41.62 1crh s TYR 46 CO 0.00 -0.18 0.59 0.45 -1.34 0.00 0.00 175.55 175.07 1crh s SER 47 N 0.64 6.21 0.18 4.32 0.15 -1.26 -4.95 113.70 118.99 1crh s SER 47 Ca -0.10 -0.98 -0.00 0.00 0.70 0.00 0.00 55.95 55.56 1crh s SER 47 Cb -0.13 -2.27 -0.04 0.00 -1.71 0.00 0.00 66.02 61.86 1crh s SER 47 CO 0.01 -0.85 0.36 -0.31 1.20 0.00 0.00 173.24 173.65 1crh s TYR 48 N 2.47 3.49 0.97 3.44 2.02 -1.26 -5.10 117.35 123.37 1crh s TYR 48 Ca 0.13 0.30 -0.11 0.00 -0.37 0.00 0.00 57.07 57.02 1crh s TYR 48 Cb -0.20 -1.82 0.17 0.00 -0.40 0.00 0.00 41.96 39.71 1crh s TYR 48 CO 0.11 0.42 1.09 0.95 -1.57 0.00 0.00 175.55 176.55 1crh s THR 49 N -1.81 2.38 0.08 -0.71 -4.23 -1.26 -4.95 115.64 105.15 1crh s THR 49 Ca 0.38 0.12 -0.24 0.00 -1.18 0.00 0.00 61.69 60.77 1crh s THR 49 Cb -0.11 -2.40 -0.16 0.00 1.34 0.00 0.00 72.50 71.17 1crh s THR 49 CO 0.29 -0.16 1.69 0.44 -0.54 0.00 0.00 174.62 176.33 1crh h ASP 50 N -1.88 -0.10 -0.73 3.99 3.45 -1.99 -3.13 116.42 116.02 1crh h ASP 50 Ca -0.51 -0.03 0.15 0.00 0.43 0.00 0.00 57.03 57.07 1crh h ASP 50 Cb 1.29 0.03 -0.14 0.00 -0.56 0.00 0.00 39.33 39.95 1crh h ASP 50 CO 0.51 -0.04 -0.14 0.00 -1.57 0.00 0.00 179.24 178.00 1crh h ALA 51 N 0.76 0.55 -0.00 3.45 0.00 -1.86 -1.04 119.26 121.12 1crh h ALA 51 Ca -0.01 0.27 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1crh h ALA 51 Cb 0.12 0.52 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 1crh h ALA 51 CO 0.02 -0.42 -0.00 0.97 0.00 0.00 0.00 179.25 179.82 1crh h ILE 52 N 0.02 1.29 -0.49 0.00 2.10 -1.86 -1.75 117.51 116.82 1crh h ILE 52 Ca 0.36 -0.85 0.08 0.00 1.08 0.00 0.00 64.86 65.53 1crh h ILE 52 Cb 0.58 1.87 -0.07 0.00 -1.09 0.00 0.00 36.82 38.11 1crh h ILE 52 CO -0.73 0.22 0.10 0.40 -1.08 0.00 0.00 178.15 177.07 1crh h ILE 53 N -0.36 0.73 -0.46 2.19 2.04 -1.48 -2.26 117.51 117.92 1crh h ILE 53 Ca 0.00 -0.08 0.05 0.00 1.00 0.00 0.00 64.86 65.83 1crh h ILE 53 Cb 0.36 0.47 -0.03 0.00 -0.74 0.00 0.00 36.82 36.89 1crh h ILE 53 CO 0.00 0.04 0.31 0.11 0.00 0.00 0.00 178.15 178.61 1crh h LYS 54 N 0.24 0.40 0.02 2.37 6.56 -1.13 -2.07 116.57 122.96 1crh h LYS 54 Ca 0.24 -0.02 -0.20 0.00 -1.06 0.00 0.00 60.65 59.61 1crh h LYS 54 Cb 0.32 -0.09 -0.01 0.00 -0.57 0.00 0.00 32.23 31.88 1crh h LYS 54 CO -0.32 0.27 -0.92 -0.22 -2.06 0.00 0.00 179.45 176.20 1crh h LYS 55 N 0.41 0.16 -6.82 3.15 1.63 -0.71 -3.48 116.57 110.90 1crh h LYS 55 Ca 0.20 -0.19 -0.53 0.00 -0.85 0.00 0.00 60.65 59.27 1crh h LYS 55 Cb 0.26 0.06 -0.01 0.00 -0.60 0.00 0.00 32.23 31.94 1crh h LYS 55 CO -0.05 0.97 -1.06 -1.71 -3.45 0.00 0.00 179.45 174.15 1crh n ASN 56 N -3.60 -4.57 -4.74 4.20 4.05 -0.78 -4.93 115.26 104.89 1crh n ASN 56 Ca -0.03 -1.11 -0.39 0.00 0.45 0.00 0.00 54.58 53.50 1crh n ASN 56 Cb 0.84 -1.68 -0.05 0.00 1.23 0.00 0.00 39.78 40.12 1crh n ASN 56 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 177.26 173.52 1crh s VAL 57 N -3.21 4.89 0.01 3.44 1.01 -1.26 -4.82 120.40 120.46 1crh s VAL 57 Ca 0.21 1.42 -0.27 0.00 0.00 0.00 0.00 61.98 63.34 1crh s VAL 57 Cb -0.11 -4.02 -0.04 0.00 0.00 0.00 0.00 36.38 32.20 1crh s VAL 57 CO 0.93 0.35 0.85 -0.22 0.00 0.00 0.00 175.10 177.01 1crh s LEU 58 N 0.13 4.40 -0.42 3.92 1.98 -1.26 -1.95 118.68 125.49 1crh s LEU 58 Ca 0.35 1.51 -0.18 0.00 -2.89 0.00 0.00 54.13 52.92 1crh s LEU 58 Cb -0.19 -3.36 0.02 0.00 0.66 0.00 0.00 46.19 43.32 1crh s LEU 58 CO 0.19 -0.12 0.45 0.26 -1.89 0.00 0.00 176.35 175.25 1crh s TRP 59 N 0.50 3.16 0.15 5.38 0.23 0.28 -4.82 118.94 123.82 1crh s TRP 59 Ca 0.44 -0.31 -0.02 0.00 -2.03 0.00 0.00 56.10 54.19 1crh s TRP 59 Cb -0.20 -2.93 -0.04 0.00 0.03 0.00 0.00 33.47 30.33 1crh s TRP 59 CO 0.24 -0.70 0.10 0.16 0.96 0.00 0.00 176.95 177.71 1crh s ASP 60 N 1.82 0.24 0.26 2.95 1.47 -1.26 0.11 116.67 122.26 1crh s ASP 60 Ca 0.13 -1.23 -0.05 0.00 1.18 0.00 0.00 52.55 52.59 1crh s ASP 60 Cb -0.17 0.33 0.31 0.00 -0.34 0.00 0.00 42.92 43.05 1crh s ASP 60 CO 0.14 -0.77 1.91 1.05 0.68 0.00 0.00 175.17 178.18 1crh h GLU 61 N 2.77 1.26 -0.33 2.11 -0.00 -1.97 -2.14 114.58 116.29 1crh h GLU 61 Ca -0.35 -0.08 0.01 0.00 -0.00 0.00 0.00 59.36 58.94 1crh h GLU 61 Cb 1.21 -0.29 -0.02 0.00 -0.00 0.00 0.00 28.75 29.66 1crh h GLU 61 CO 0.56 0.84 0.21 -0.91 -0.00 0.00 0.00 179.01 179.71 1crh h ASN 62 N 1.30 0.34 -0.26 3.06 4.21 -1.97 -2.31 115.58 119.95 1crh h ASN 62 Ca 0.39 -0.00 -0.13 0.00 1.21 0.00 0.00 56.30 57.77 1crh h ASN 62 Cb -0.05 -0.08 -0.00 0.00 -1.12 0.00 0.00 38.32 37.07 1crh h ASN 62 CO -0.11 0.25 -0.35 -1.13 -1.29 0.00 0.00 177.43 174.80 1crh h ASN 63 N 0.42 0.76 0.47 5.81 -0.73 -1.86 -3.23 115.58 117.21 1crh h ASN 63 Ca 0.13 -0.50 -0.03 0.00 1.87 0.00 0.00 56.30 57.77 1crh h ASN 63 Cb -0.02 -0.22 -0.00 0.00 0.27 0.00 0.00 38.32 38.35 1crh h ASN 63 CO -0.05 1.11 -0.13 -0.03 -0.37 0.00 0.00 177.43 177.97 1crh h MET 64 N 0.43 0.00 -0.04 6.67 4.05 -1.23 0.59 114.93 125.39 1crh h MET 64 Ca 0.03 0.00 -0.12 0.00 -0.28 0.00 0.00 59.70 59.34 1crh h MET 64 Cb 0.93 0.00 0.01 0.00 -0.80 0.00 0.00 31.60 31.74 1crh h MET 64 CO 0.08 0.13 -0.42 1.03 0.23 0.00 0.00 176.91 177.96 1crh h SER 65 N 0.00 0.45 0.21 1.39 0.87 -1.44 -1.65 113.55 113.38 1crh h SER 65 Ca -0.00 -0.70 -0.21 0.00 -1.23 0.00 0.00 61.79 59.65 1crh h SER 65 Cb 0.40 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 62.22 1crh h SER 65 CO 0.02 1.08 -0.85 1.05 -0.53 0.00 0.00 176.83 177.59 1crh h GLU 66 N -0.14 0.49 -0.90 2.24 9.09 -1.54 -1.19 114.58 122.63 1crh h GLU 66 Ca -0.04 -0.46 0.02 0.00 0.05 0.00 0.00 59.36 58.93 1crh h GLU 66 Cb 1.11 0.11 -0.05 0.00 -1.65 0.00 0.00 28.75 28.27 1crh h GLU 66 CO 0.09 1.10 0.60 -0.92 0.05 0.00 0.00 179.01 179.92 1crh h TYR 67 N 0.31 1.11 0.00 2.06 -0.00 -0.94 -0.37 116.97 119.13 1crh h TYR 67 Ca -0.06 0.03 -0.07 0.00 -0.00 0.00 0.00 58.73 58.63 1crh h TYR 67 Cb 1.47 -0.37 -0.01 0.00 -0.00 0.00 0.00 36.73 37.81 1crh h TYR 67 CO 0.06 0.67 -0.31 -0.07 -0.00 0.00 0.00 178.16 178.51 1crh h LEU 68 N 1.17 0.00 -0.46 2.82 3.38 -1.03 -1.20 115.31 120.00 1crh h LEU 68 Ca 0.35 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 58.17 1crh h LEU 68 Cb -0.05 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.69 1crh h LEU 68 CO -0.09 0.31 -0.29 0.74 0.09 0.00 0.00 178.44 179.20 1crh h THR 69 N 0.00 1.27 -0.53 0.22 2.02 0.20 -2.73 112.91 113.35 1crh h THR 69 Ca -0.00 -1.46 0.07 0.00 0.77 0.00 0.00 66.41 65.78 1crh h THR 69 Cb 0.64 1.24 -0.18 0.00 -1.74 0.00 0.00 68.15 68.11 1crh h THR 69 CO 0.04 0.50 -0.23 0.21 0.37 0.00 0.00 175.52 176.41 1crh s ASN 70 N -6.78 -0.83 0.00 4.18 3.84 -1.03 -4.09 114.94 110.23 1crh s ASN 70 Ca -0.11 -0.32 0.00 0.00 0.21 0.00 0.00 52.86 52.64 1crh s ASN 70 Cb 0.12 1.14 0.00 0.00 -0.55 0.00 0.00 41.25 41.96 1crh s ASN 70 CO 0.87 -0.10 0.05 -0.81 -2.79 0.00 0.00 177.10 174.32 1crh n PRO 71 N 4.21 0.07 0.00 0.43 -0.05 -0.48 -0.95 135.00 138.23 1crh n PRO 71 Ca 0.08 0.00 0.00 0.00 -0.05 0.00 0.00 63.50 63.53 1crh n PRO 71 Cb 0.60 -1.23 0.00 0.00 -0.05 0.00 0.00 33.50 32.82 1crh n PRO 71 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 175.50 176.62 1crh n LYS 73 N 0.69 0.00 -0.34 0.54 3.00 -1.26 -0.08 118.16 120.70 1crh n LYS 73 Ca 0.00 0.00 0.15 0.00 -0.00 0.00 0.00 58.31 58.46 1crh n LYS 73 Cb 0.03 0.00 0.34 0.00 0.00 0.00 0.00 35.03 35.40 1crh n LYS 73 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.40 176.48 1crh h TYR 74 N 0.00 1.01 -2.64 5.64 3.20 -1.36 -3.32 116.97 119.50 1crh h TYR 74 Ca 0.00 0.04 -0.58 0.00 3.14 0.00 0.00 58.73 61.32 1crh h TYR 74 Cb 0.00 -0.30 -0.39 0.00 1.54 0.00 0.00 36.73 37.58 1crh h TYR 74 CO 0.00 0.14 -0.83 0.42 -1.64 0.00 0.00 178.16 176.25 1crh s ILE 75 N -5.83 0.27 0.38 1.81 1.01 0.88 -5.09 121.20 114.63 1crh s ILE 75 Ca -0.11 -1.77 -0.27 0.00 0.00 0.00 0.00 60.65 58.50 1crh s ILE 75 Cb 0.26 -1.21 -0.09 0.00 0.01 0.00 0.00 42.46 41.43 1crh s ILE 75 CO 0.80 -0.97 1.28 -2.84 0.00 0.00 0.00 174.94 173.21 1crh s PRO 76 N 1.03 4.13 0.00 2.79 0.02 -1.25 -1.72 135.00 139.99 1crh s PRO 76 Ca 0.18 2.13 0.00 0.00 0.02 0.00 0.00 61.00 63.33 1crh s PRO 76 Cb -0.23 -2.87 0.00 0.00 0.02 0.00 0.00 34.50 31.42 1crh s PRO 76 CO -0.00 -0.35 0.00 0.41 -0.33 0.00 0.00 177.00 176.73 1crh n GLY 77 N 0.72 3.06 3.73 0.52 0.00 -1.26 -4.77 105.19 107.19 1crh n GLY 77 Ca 0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.64 1crh n GLY 77 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1crh n THR 78 N -2.00 2.55 1.59 2.61 5.66 -0.70 -4.74 114.28 119.24 1crh n THR 78 Ca 0.00 -0.50 0.14 0.00 -3.05 0.00 0.00 64.05 60.64 1crh n THR 78 Cb 0.00 -1.73 0.61 0.00 -1.55 0.00 0.00 70.33 67.66 1crh n THR 78 CO 0.00 0.00 0.00 2.29 -3.05 0.00 0.00 175.07 174.31 1crh n LYS 79 N 0.03 1.49 -1.87 1.09 2.85 -1.26 -4.80 118.16 115.70 1crh n LYS 79 Ca 0.05 -0.74 -0.41 0.00 -1.05 0.00 0.00 58.31 56.16 1crh n LYS 79 Cb 0.40 -1.48 -0.03 0.00 -0.65 0.00 0.00 35.03 33.27 1crh n LYS 79 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 1crh s MET 80 N -2.02 3.01 -1.37 -1.58 1.75 -1.26 -4.88 119.30 112.94 1crh s MET 80 Ca 0.39 1.42 -0.10 0.00 -1.25 0.00 0.00 55.69 56.15 1crh s MET 80 Cb 0.21 -4.32 0.10 0.00 2.84 0.00 0.00 34.83 33.67 1crh s MET 80 CO 0.35 -2.24 2.14 0.00 -0.65 0.00 0.00 175.02 174.62 1crh n ALA 81 N 11.74 5.81 -3.60 4.11 0.00 -1.26 -4.92 120.51 132.38 1crh n ALA 81 Ca 0.26 -4.09 -0.22 0.00 0.00 0.00 0.00 53.44 49.39 1crh n ALA 81 Cb 0.48 -3.15 -0.17 0.00 0.00 0.00 0.00 19.45 16.62 1crh n ALA 81 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1crh s PHE 82 N 1.15 1.00 0.06 0.00 2.19 -1.26 -5.04 117.98 116.09 1crh s PHE 82 Ca 0.46 -0.34 -0.31 0.00 0.33 0.00 0.00 56.93 57.08 1crh s PHE 82 Cb 0.13 -0.83 -0.18 0.00 -1.31 0.00 0.00 43.02 40.83 1crh s PHE 82 CO -0.04 -0.25 1.56 0.78 1.83 0.00 0.00 175.22 179.11 1crh h GLY 83 N 7.25 -0.78 0.00 13.12 0.00 -1.95 -3.41 103.07 117.31 1crh h GLY 83 Ca -0.34 0.29 0.00 0.00 0.00 0.00 0.00 47.33 47.28 1crh h GLY 83 CO 0.46 -0.28 0.00 0.61 0.00 0.00 0.00 176.54 177.32 1crh n GLY 84 N -1.24 0.27 2.78 4.60 0.00 -1.26 -4.49 105.19 105.84 1crh n GLY 84 Ca -0.12 -1.81 -0.29 0.00 0.00 0.00 0.00 46.02 43.80 1crh n GLY 84 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1crh s LEU 85 N 0.00 3.62 0.36 0.99 1.43 -1.03 -5.02 118.68 119.03 1crh s LEU 85 Ca 0.00 -3.24 0.19 0.00 -1.03 0.00 0.00 54.13 50.05 1crh s LEU 85 Cb 0.00 -1.29 0.30 0.00 0.03 0.00 0.00 46.19 45.23 1crh s LEU 85 CO 0.00 -0.18 1.56 0.11 0.23 0.00 0.00 176.35 178.08 1crh h LYS 86 N 6.01 0.00 -6.16 1.70 1.79 -1.84 -3.36 116.57 114.71 1crh h LYS 86 Ca 0.08 0.00 -0.57 0.00 -2.18 0.00 0.00 60.65 57.98 1crh h LYS 86 Cb 0.85 0.00 -0.05 0.00 -1.58 0.00 0.00 32.23 31.45 1crh h LYS 86 CO 0.60 0.30 0.75 0.15 -1.08 0.00 0.00 179.45 180.16 1crh s LYS 87 N -3.15 4.31 0.29 3.15 1.02 -1.26 -4.93 119.74 119.17 1crh s LYS 87 Ca 0.04 1.45 -0.01 0.00 0.02 0.00 0.00 55.97 57.48 1crh s LYS 87 Cb 0.07 -3.63 0.42 0.00 -0.52 0.00 0.00 37.83 34.17 1crh s LYS 87 CO 0.70 -0.54 1.83 1.49 -0.92 0.00 0.00 175.35 177.91 1crh h GLU 88 N 7.49 0.81 -0.35 1.68 4.81 -1.99 -2.21 114.58 124.82 1crh h GLU 88 Ca -0.25 -0.16 0.01 0.00 -0.13 0.00 0.00 59.36 58.83 1crh h GLU 88 Cb 1.10 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 30.33 1crh h GLU 88 CO 0.94 0.73 0.21 1.57 -0.73 0.00 0.00 179.01 181.72 1crh h LYS 89 N 0.78 0.41 -0.57 1.92 2.10 -1.98 0.39 116.57 119.62 1crh h LYS 89 Ca 0.17 -0.02 -0.07 0.00 -2.00 0.00 0.00 60.65 58.73 1crh h LYS 89 Cb 0.29 -0.09 -0.02 0.00 -0.90 0.00 0.00 32.23 31.50 1crh h LYS 89 CO -0.00 0.27 0.09 -0.44 -2.00 0.00 0.00 179.45 177.37 1crh h ASP 90 N 0.42 0.91 -0.54 7.07 3.45 -1.87 -2.32 116.42 123.54 1crh h ASP 90 Ca 0.14 -0.26 0.06 0.00 0.43 0.00 0.00 57.03 57.39 1crh h ASP 90 Cb -0.00 -0.24 -0.05 0.00 -0.56 0.00 0.00 39.33 38.47 1crh h ASP 90 CO -0.06 0.94 0.25 0.03 -1.57 0.00 0.00 179.24 178.83 1crh h ARG 91 N 0.84 0.47 0.07 3.56 3.08 -1.19 -0.51 114.38 120.71 1crh h ARG 91 Ca 0.17 -0.03 -0.00 0.00 0.07 0.00 0.00 59.98 60.19 1crh h ARG 91 Cb 0.42 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.36 1crh h ARG 91 CO 0.01 0.31 -0.03 -0.91 -1.07 0.00 0.00 179.97 178.28 1crh h ASN 92 N 0.49 -0.08 0.08 7.04 2.35 0.32 -0.03 115.58 125.76 1crh h ASN 92 Ca 0.24 -0.11 0.02 0.00 -0.55 0.00 0.00 56.30 55.90 1crh h ASN 92 Cb 0.19 0.02 -0.05 0.00 0.05 0.00 0.00 38.32 38.53 1crh h ASN 92 CO -0.19 0.06 -0.38 0.44 -1.65 0.00 0.00 177.43 175.71 1crh h ASP 93 N -0.22 -1.13 -0.65 5.81 3.32 -1.09 -1.05 116.42 121.41 1crh h ASP 93 Ca -0.01 0.13 0.10 0.00 0.02 0.00 0.00 57.03 57.27 1crh h ASP 93 Cb 0.19 0.43 -0.07 0.00 0.22 0.00 0.00 39.33 40.10 1crh h ASP 93 CO 0.02 -0.45 0.27 0.25 -1.72 0.00 0.00 179.24 177.60 1crh h LEU 94 N -0.59 0.29 -1.04 1.55 5.85 -1.05 0.17 115.31 120.48 1crh h LEU 94 Ca 0.03 0.08 -0.10 0.00 0.84 0.00 0.00 57.88 58.73 1crh h LEU 94 Cb 0.64 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.70 1crh h LEU 94 CO -0.25 0.16 -0.42 0.40 -0.34 0.00 0.00 178.44 178.00 1crh h ILE 95 N 0.46 1.31 -0.61 4.05 2.04 -0.70 0.36 117.51 124.42 1crh h ILE 95 Ca 0.33 -1.49 -0.09 0.00 1.00 0.00 0.00 64.86 64.60 1crh h ILE 95 Cb 0.40 1.74 -0.02 0.00 -0.74 0.00 0.00 36.82 38.20 1crh h ILE 95 CO -0.31 0.44 0.03 0.74 0.00 0.00 0.00 178.15 179.05 1crh h THR 96 N 0.10 1.26 -0.10 -0.27 2.02 -0.37 0.24 112.91 115.79 1crh h THR 96 Ca 0.01 -1.11 -0.02 0.00 0.77 0.00 0.00 66.41 66.06 1crh h THR 96 Cb 0.79 0.76 -0.00 0.00 -1.74 0.00 0.00 68.15 67.95 1crh h THR 96 CO 0.06 0.41 0.00 0.22 0.37 0.00 0.00 175.52 176.58 1crh h TYR 97 N 0.97 0.20 -0.30 3.16 3.20 0.21 -2.66 116.97 121.74 1crh h TYR 97 Ca 0.18 -0.03 -0.16 0.00 3.14 0.00 0.00 58.73 61.86 1crh h TYR 97 Cb 0.52 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.73 1crh h TYR 97 CO 0.04 0.42 -0.44 -0.07 -1.64 0.00 0.00 178.16 176.47 1crh h LEU 98 N -0.09 0.83 -1.40 2.82 3.38 -0.74 0.49 115.31 120.61 1crh h LEU 98 Ca 0.03 -0.39 0.16 0.00 0.09 0.00 0.00 57.88 57.76 1crh h LEU 98 Cb 0.34 -0.23 -0.06 0.00 0.09 0.00 0.00 40.66 40.79 1crh h LEU 98 CO 0.00 1.15 0.56 0.50 0.09 0.00 0.00 178.44 180.74 1crh h LYS 99 N 0.62 0.55 0.00 1.13 3.64 -0.53 -1.52 116.57 120.46 1crh h LYS 99 Ca 0.04 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.37 1crh h LYS 99 Cb 1.00 -0.12 -0.00 0.00 -0.41 0.00 0.00 32.23 32.69 1crh h LYS 99 CO 0.10 0.37 -0.09 0.87 -2.27 0.00 0.00 179.45 178.42 1crh h LYS 100 N 0.57 0.00 0.14 1.90 1.79 -1.05 -3.38 116.57 116.54 1crh h LYS 100 Ca 0.43 0.00 -0.30 0.00 -2.18 0.00 0.00 60.65 58.60 1crh h LYS 100 Cb 0.83 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.48 1crh h LYS 100 CO -0.18 0.89 -1.44 0.00 -1.08 0.00 0.00 179.45 177.63 1crh h ALA 101 N -0.15 0.17 0.00 3.86 0.00 -0.73 -3.22 119.26 119.19 1crh h ALA 101 Ca -0.02 -1.02 0.00 0.00 0.00 0.00 0.00 54.91 53.87 1crh h ALA 101 Cb 0.91 0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.89 1crh h ALA 101 CO -0.01 1.04 0.00 0.00 0.00 0.00 0.00 179.25 180.27