#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr n ARG 2 N 0.00 0.00 -3.74 4.33 1.74 -1.26 -4.95 116.66 112.78 3kcr n ARG 2 Ca 0.00 0.47 -0.14 0.00 -0.77 0.00 0.00 57.85 57.42 3kcr n ARG 2 Cb 0.00 -0.89 -0.09 0.00 -1.02 0.00 0.00 32.46 30.46 3kcr n ARG 2 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 3kcr s VAL 3 N 0.00 0.05 -2.13 1.55 -7.23 -1.14 -3.91 120.40 107.60 3kcr s VAL 3 Ca 0.00 -0.43 0.23 0.00 -1.81 0.00 0.00 61.98 59.98 3kcr s VAL 3 Cb 0.00 -0.64 0.04 0.00 0.56 0.00 0.00 36.38 36.34 3kcr s VAL 3 CO 0.00 -0.23 1.15 0.00 -0.31 0.00 0.00 175.10 175.70 3kcr n GLN 5 N 0.08 -0.74 0.00 0.00 6.02 -1.25 -2.88 117.38 118.61 3kcr n GLN 5 Ca 0.10 0.18 0.00 0.00 -0.01 0.00 0.00 57.00 57.27 3kcr n GLN 5 Cb 0.47 -4.52 0.00 0.00 1.02 0.00 0.00 30.24 27.22 3kcr n GLN 5 CO 0.00 0.00 0.00 1.33 -1.01 0.00 0.00 177.06 177.38 3kcr n VAL 6 N -2.04 0.00 -0.00 5.09 0.24 -1.26 -4.75 118.33 115.61 3kcr n VAL 6 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.30 3kcr n VAL 6 Cb 0.18 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.55 3kcr n VAL 6 CO 0.00 0.00 0.00 0.35 -2.14 0.00 0.00 176.83 175.04 3kcr n THR 7 N -0.09 0.00 -0.98 3.34 -2.24 -1.26 -5.04 114.28 108.01 3kcr n THR 7 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 3kcr n THR 7 Cb 0.00 0.06 0.00 0.00 -2.10 0.00 0.00 70.33 68.29 3kcr n THR 7 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kcr n GLY 8 N 0.00 0.44 3.83 3.38 0.00 -1.26 -4.75 105.19 106.83 3kcr n GLY 8 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 3kcr n GLY 8 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kcr s LYS 9 N -0.43 3.44 0.28 1.61 1.02 -1.26 -4.19 119.74 120.21 3kcr s LYS 9 Ca 0.00 0.96 0.03 0.00 0.02 0.00 0.00 55.97 56.97 3kcr s LYS 9 Cb 0.00 -2.06 -0.06 0.00 -0.52 0.00 0.00 37.83 35.20 3kcr s LYS 9 CO 0.00 -0.70 0.07 -0.98 -0.92 0.00 0.00 175.35 172.82 3kcr s ARG 10 N -4.63 1.50 0.33 1.68 1.70 -1.25 -2.89 118.95 115.38 3kcr s ARG 10 Ca 0.59 -1.81 -0.27 0.00 -0.47 0.00 0.00 55.73 53.77 3kcr s ARG 10 Cb -0.13 -0.56 -0.13 0.00 -0.57 0.00 0.00 34.95 33.56 3kcr s ARG 10 CO 0.45 -0.22 1.01 -2.30 -1.08 0.00 0.00 175.30 173.16 3kcr n PRO 11 N -0.55 1.38 0.00 3.89 -0.02 -1.26 -4.50 135.00 133.95 3kcr n PRO 11 Ca -0.02 0.49 0.00 0.00 -2.02 0.00 0.00 63.50 61.95 3kcr n PRO 11 Cb 0.66 -1.91 0.00 0.00 -0.02 0.00 0.00 33.50 32.23 3kcr n PRO 11 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 3kcr n VAL 12 N 0.02 0.00 -2.81 -1.45 0.24 -0.60 -4.87 118.33 108.86 3kcr n VAL 12 Ca 0.09 0.00 -0.10 0.00 -2.04 0.00 0.00 64.34 62.29 3kcr n VAL 12 Cb 0.34 0.00 0.07 0.00 -1.47 0.00 0.00 33.84 32.78 3kcr n VAL 12 CO 0.00 0.00 0.00 0.41 -2.14 0.00 0.00 176.83 175.10 3kcr n THR 13 N 0.00 0.03 -0.32 3.34 -1.04 -1.26 -4.24 114.28 110.79 3kcr n THR 13 Ca 0.00 -2.19 -0.25 0.00 -2.04 0.00 0.00 64.05 59.57 3kcr n THR 13 Cb 0.00 1.02 0.24 0.00 -1.82 0.00 0.00 70.33 69.78 3kcr n THR 13 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3kcr n GLY 14 N 0.15 -3.43 2.80 3.41 0.00 -1.25 -4.11 105.19 102.76 3kcr n GLY 14 Ca 0.08 -1.40 -0.26 0.00 0.00 0.00 0.00 46.02 44.44 3kcr n GLY 14 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 3kcr s ASN 15 N -2.71 2.38 0.07 1.61 0.01 -1.25 -0.43 114.94 114.62 3kcr s ASN 15 Ca 0.55 -0.49 -0.16 0.00 -0.71 0.00 0.00 52.86 52.05 3kcr s ASN 15 Cb -0.10 -0.64 -0.05 0.00 0.41 0.00 0.00 41.25 40.88 3kcr s ASN 15 CO 0.46 -0.22 1.27 -1.13 -1.51 0.00 0.00 177.10 175.97 3kcr h ASN 16 N 8.24 -1.02 -4.86 -1.22 -0.73 -1.51 -3.42 115.58 111.05 3kcr h ASN 16 Ca -0.20 0.15 0.00 0.00 1.87 0.00 0.00 56.30 58.11 3kcr h ASN 16 Cb 1.12 0.44 -0.05 0.00 0.27 0.00 0.00 38.32 40.10 3kcr h ASN 16 CO 0.33 -0.16 -1.11 -1.14 -0.37 0.00 0.00 177.43 174.99 3kcr n ARG 17 N -4.09 -3.54 0.00 6.67 3.00 0.05 -4.85 116.66 113.89 3kcr n ARG 17 Ca -0.00 2.80 0.00 0.00 -0.00 0.00 0.00 57.85 60.65 3kcr n ARG 17 Cb 0.15 -4.85 0.00 0.00 0.00 0.00 0.00 32.46 27.76 3kcr n ARG 17 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.63 178.06 3kcr n SER 18 N 0.97 0.00 -0.00 6.15 7.64 -1.19 -4.63 113.62 122.56 3kcr n SER 18 Ca -0.15 0.00 0.04 0.00 1.01 0.00 0.00 58.87 59.77 3kcr n SER 18 Cb 0.23 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.38 3kcr n SER 18 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3kcr n HIS 19 N 0.00 0.00 -0.05 1.43 1.44 -1.26 -3.60 115.22 113.18 3kcr n HIS 19 Ca 0.00 0.00 0.11 0.00 -2.01 0.00 0.00 57.72 55.82 3kcr n HIS 19 Cb 0.00 -0.02 0.29 0.00 0.12 0.00 0.00 29.99 30.38 3kcr n HIS 19 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 3kcr n ALA 20 N -1.25 2.40 -2.07 1.59 0.00 -1.26 -4.99 120.51 114.93 3kcr n ALA 20 Ca 0.01 -1.15 -0.02 0.00 0.00 0.00 0.00 53.44 52.29 3kcr n ALA 20 Cb 0.14 -0.93 0.00 0.00 0.00 0.00 0.00 19.45 18.66 3kcr n ALA 20 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3kcr n LEU 21 N 1.49 -4.24 -3.64 0.00 4.77 -1.24 -4.96 117.00 109.19 3kcr n LEU 21 Ca 0.22 0.13 -0.27 0.00 -0.03 0.00 0.00 56.01 56.06 3kcr n LEU 21 Cb 0.58 -1.96 -0.11 0.00 -2.33 0.00 0.00 43.42 39.61 3kcr n LEU 21 CO 0.16 -0.78 -0.18 0.59 -1.33 0.00 0.00 177.39 175.85 3kcr n ASN 22 N -0.73 1.22 -4.67 -1.43 4.13 -1.26 -4.63 115.26 107.88 3kcr n ASN 22 Ca 0.03 -2.78 -0.42 0.00 1.68 0.00 0.00 54.58 53.09 3kcr n ASN 22 Cb 0.29 -0.65 -0.03 0.00 -1.54 0.00 0.00 39.78 37.85 3kcr n ASN 22 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3kcr s ALA 23 N -0.69 3.66 -0.08 5.41 0.00 -1.26 -0.77 121.76 128.03 3kcr s ALA 23 Ca 0.29 1.32 -0.01 0.00 0.00 0.00 0.00 51.96 53.56 3kcr s ALA 23 Cb 0.00 -3.79 0.03 0.00 0.00 0.00 0.00 23.12 19.36 3kcr s ALA 23 CO -0.19 -1.38 -0.03 0.99 0.00 0.00 0.00 175.76 175.15 3kcr s THR 24 N 3.62 0.58 -0.28 0.00 2.01 -1.26 -4.73 115.64 115.58 3kcr s THR 24 Ca 0.83 -0.03 -0.42 0.00 0.31 0.00 0.00 61.69 62.38 3kcr s THR 24 Cb -0.43 -0.68 -0.17 0.00 0.01 0.00 0.00 72.50 71.23 3kcr s THR 24 CO 0.38 0.29 1.61 0.29 -0.69 0.00 0.00 174.62 176.49 3kcr n LYS 25 N 4.93 0.73 0.00 4.92 5.02 -1.23 -1.70 118.16 130.84 3kcr n LYS 25 Ca -0.11 0.27 0.00 0.00 -2.02 0.00 0.00 58.31 56.45 3kcr n LYS 25 Cb 0.50 -1.88 0.00 0.00 -0.02 0.00 0.00 35.03 33.63 3kcr n LYS 25 CO 0.00 0.00 0.00 2.89 -0.52 0.00 0.00 177.40 179.77 3kcr n ARG 26 N 4.37 0.00 -1.11 1.97 -4.01 0.43 -4.91 116.66 113.40 3kcr n ARG 26 Ca 0.26 -0.02 0.15 0.00 -1.04 0.00 0.00 57.85 57.21 3kcr n ARG 26 Cb 0.08 -0.03 -0.04 0.00 -3.04 0.00 0.00 32.46 29.43 3kcr n ARG 26 CO 0.00 0.00 0.00 0.54 -3.04 0.00 0.00 177.63 175.13 3kcr n ARG 27 N 0.00 -2.23 -3.63 2.89 1.74 -1.26 -4.62 116.66 109.55 3kcr n ARG 27 Ca 0.00 1.47 -0.09 0.00 -0.77 0.00 0.00 57.85 58.46 3kcr n ARG 27 Cb 0.41 -2.72 -0.02 0.00 -1.02 0.00 0.00 32.46 29.11 3kcr n ARG 27 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 3kcr s PHE 28 N -1.80 -0.34 0.01 -1.55 0.40 -1.26 -3.76 117.98 109.68 3kcr s PHE 28 Ca 0.00 0.04 0.08 0.00 -0.60 0.00 0.00 56.93 56.45 3kcr s PHE 28 Cb 0.00 0.62 -0.02 0.00 0.51 0.00 0.00 43.02 44.13 3kcr s PHE 28 CO 0.00 -0.94 -0.23 -0.51 0.70 0.00 0.00 175.22 174.24 3kcr s LEU 29 N -2.80 2.09 0.38 -0.37 1.43 -1.26 -1.55 118.68 116.60 3kcr s LEU 29 Ca 0.06 -0.47 -0.14 0.00 -1.03 0.00 0.00 54.13 52.55 3kcr s LEU 29 Cb -0.03 -1.17 -0.12 0.00 0.03 0.00 0.00 46.19 44.91 3kcr s LEU 29 CO -0.04 0.25 -0.08 -2.65 0.23 0.00 0.00 176.35 174.07 3kcr n PRO 30 N 2.22 0.00 -0.03 1.29 -0.02 -1.26 -4.92 135.00 132.28 3kcr n PRO 30 Ca -0.16 0.00 -0.11 0.00 -2.02 0.00 0.00 63.50 61.21 3kcr n PRO 30 Cb 0.52 -0.77 -0.05 0.00 -0.02 0.00 0.00 33.50 33.18 3kcr n PRO 30 CO 0.00 0.00 0.00 -0.91 1.98 0.00 0.00 175.50 176.57 3kcr h ASN 31 N 0.02 0.18 -6.12 2.55 2.35 -1.91 -3.47 115.58 109.19 3kcr h ASN 31 Ca -0.31 -0.14 -0.44 0.00 -0.55 0.00 0.00 56.30 54.86 3kcr h ASN 31 Cb 1.11 -0.05 0.03 0.00 0.05 0.00 0.00 38.32 39.47 3kcr h ASN 31 CO 0.33 0.27 -0.74 -0.11 -1.65 0.00 0.00 177.43 175.53 3kcr n LEU 32 N -4.91 -2.92 -4.44 1.61 -0.00 -1.24 -4.85 117.00 100.26 3kcr n LEU 32 Ca -0.05 -0.70 -0.44 0.00 -0.00 0.00 0.00 56.01 54.82 3kcr n LEU 32 Cb 0.10 -2.74 -0.02 0.00 -0.00 0.00 0.00 43.42 40.76 3kcr n LEU 32 CO 0.34 0.53 1.04 -1.00 -0.00 0.00 0.00 177.39 178.30 3kcr s HIS 33 N -3.33 3.37 -0.24 1.96 3.76 -0.56 -4.76 115.29 115.48 3kcr s HIS 33 Ca 0.58 -1.76 -0.29 0.00 -0.15 0.00 0.00 55.06 53.44 3kcr s HIS 33 Cb -0.28 -4.22 -0.01 0.00 1.11 0.00 0.00 32.58 29.18 3kcr s HIS 33 CO 0.79 -1.38 1.36 -1.12 -0.85 0.00 0.00 174.74 173.55 3kcr s SER 34 N 3.10 6.68 -0.06 1.40 0.01 -1.24 -4.39 113.70 119.20 3kcr s SER 34 Ca 0.34 1.44 0.04 0.00 1.31 0.00 0.00 55.95 59.08 3kcr s SER 34 Cb -0.05 -2.54 -0.02 0.00 0.21 0.00 0.00 66.02 63.62 3kcr s SER 34 CO -0.06 -1.03 -0.18 -2.28 0.41 0.00 0.00 173.24 170.09 3kcr s HIS 35 N 4.31 2.61 -0.90 2.43 5.04 -1.07 -4.89 115.29 122.82 3kcr s HIS 35 Ca 0.59 -0.43 -0.25 0.00 -1.54 0.00 0.00 55.06 53.44 3kcr s HIS 35 Cb -0.20 -1.65 0.03 0.00 0.04 0.00 0.00 32.58 30.80 3kcr s HIS 35 CO 0.22 -0.02 1.49 1.03 -2.34 0.00 0.00 174.74 175.12 3kcr s ARG 36 N -0.36 3.30 0.32 2.88 0.52 -1.26 -2.82 118.95 121.53 3kcr s ARG 36 Ca 0.03 -0.67 -0.11 0.00 -0.52 0.00 0.00 55.73 54.46 3kcr s ARG 36 Cb -0.12 -4.94 -0.07 0.00 0.52 0.00 0.00 34.95 30.34 3kcr s ARG 36 CO 0.02 -2.36 0.68 -0.06 0.02 0.00 0.00 175.30 173.59 3kcr s PHE 37 N 6.05 3.43 -0.44 -0.53 0.08 -1.26 -4.87 117.98 120.44 3kcr s PHE 37 Ca 0.47 1.00 -0.04 0.00 0.12 0.00 0.00 56.93 58.47 3kcr s PHE 37 Cb -0.04 -2.38 0.12 0.00 -0.57 0.00 0.00 43.02 40.15 3kcr s PHE 37 CO -0.00 0.08 0.26 -0.46 -0.10 0.00 0.00 175.22 175.00 3kcr s TRP 38 N -2.08 3.54 0.42 0.36 -0.11 -1.26 -1.71 118.94 118.10 3kcr s TRP 38 Ca 0.50 -2.32 0.11 0.00 1.22 0.00 0.00 56.10 55.61 3kcr s TRP 38 Cb -0.11 -3.29 0.94 0.00 -1.50 0.00 0.00 33.47 29.52 3kcr s TRP 38 CO 0.24 -0.97 2.00 -0.39 -4.62 0.00 0.00 176.95 173.21 3kcr h VAL 39 N 6.23 0.97 0.00 5.86 -1.51 -0.29 -3.45 116.25 124.05 3kcr h VAL 39 Ca -0.14 -0.17 0.00 0.00 -1.23 0.00 0.00 66.70 65.16 3kcr h VAL 39 Cb 1.05 0.42 0.00 0.00 -2.13 0.00 0.00 31.29 30.63 3kcr h VAL 39 CO 0.74 0.09 0.00 1.21 -1.23 0.00 0.00 177.57 178.38 3kcr n GLU 40 N -4.47 0.00 -0.17 5.19 4.07 -1.26 -4.58 120.64 119.41 3kcr n GLU 40 Ca 0.08 0.00 -0.08 0.00 -0.06 0.00 0.00 57.16 57.10 3kcr n GLU 40 Cb 0.27 0.00 0.01 0.00 -0.06 0.00 0.00 31.44 31.66 3kcr n GLU 40 CO 0.00 0.00 0.00 0.77 -0.06 0.00 0.00 177.13 177.84 3kcr h SER 41 N 0.00 0.64 0.00 4.31 0.02 -1.92 -3.07 113.55 113.52 3kcr h SER 41 Ca 0.00 -0.12 0.00 0.00 -0.84 0.00 0.00 61.79 60.83 3kcr h SER 41 Cb 0.00 -0.16 0.00 0.00 0.14 0.00 0.00 62.40 62.38 3kcr h SER 41 CO 0.00 0.58 -1.31 1.21 -1.14 0.00 0.00 176.83 176.17 3kcr n GLU 42 N -4.62 0.71 0.00 3.45 4.07 -1.26 -4.99 120.64 118.00 3kcr n GLU 42 Ca 0.02 -0.08 0.00 0.00 -0.06 0.00 0.00 57.16 57.04 3kcr n GLU 42 Cb 0.11 -1.19 0.00 0.00 -0.06 0.00 0.00 31.44 30.30 3kcr n GLU 42 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70 3kcr n LYS 43 N -1.75 0.00 -1.00 5.31 5.02 -1.16 -5.01 118.16 119.56 3kcr n LYS 43 Ca -0.01 0.00 -0.36 0.00 -2.02 0.00 0.00 58.31 55.92 3kcr n LYS 43 Cb 0.23 -0.44 0.04 0.00 -0.02 0.00 0.00 35.03 34.84 3kcr n LYS 43 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 3kcr n ARG 44 N -1.62 -0.01 -4.39 1.97 0.63 -1.26 -3.97 116.66 108.00 3kcr n ARG 44 Ca 0.00 -0.00 -0.34 0.00 -0.92 0.00 0.00 57.85 56.59 3kcr n ARG 44 Cb 0.00 -1.05 -0.11 0.00 0.45 0.00 0.00 32.46 31.76 3kcr n ARG 44 CO 0.00 0.00 0.00 -0.06 -2.51 0.00 0.00 177.63 175.06 3kcr s PHE 45 N -2.02 3.08 -0.52 -0.14 0.40 -1.26 0.29 117.98 117.81 3kcr s PHE 45 Ca 0.42 -0.03 0.06 0.00 -0.60 0.00 0.00 56.93 56.78 3kcr s PHE 45 Cb -0.20 -1.87 0.23 0.00 0.51 0.00 0.00 43.02 41.70 3kcr s PHE 45 CO 0.81 0.23 0.58 0.28 0.70 0.00 0.00 175.22 177.82 3kcr n VAL 46 N 2.81 0.64 -1.52 -0.44 0.31 -0.69 -4.92 118.33 114.51 3kcr n VAL 46 Ca -0.18 -4.49 -0.48 0.00 -0.01 0.00 0.00 64.34 59.18 3kcr n VAL 46 Cb 0.53 -2.00 -0.06 0.00 -0.91 0.00 0.00 33.84 31.40 3kcr n VAL 46 CO 0.00 0.00 0.00 1.07 -1.32 0.00 0.00 176.83 176.58 3kcr n THR 47 N 1.42 0.28 -4.35 2.52 5.66 -1.25 -4.21 114.28 114.34 3kcr n THR 47 Ca 0.25 -0.30 -0.30 0.00 -3.05 0.00 0.00 64.05 60.66 3kcr n THR 47 Cb 0.46 -1.93 -0.11 0.00 -1.55 0.00 0.00 70.33 67.20 3kcr n THR 47 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 175.07 171.26 3kcr s LEU 48 N 7.18 2.76 0.03 1.09 1.43 -1.13 -4.90 118.68 125.14 3kcr s LEU 48 Ca 1.05 -0.50 -0.30 0.00 -1.03 0.00 0.00 54.13 53.35 3kcr s LEU 48 Cb -0.69 -1.60 -0.07 0.00 0.03 0.00 0.00 46.19 43.86 3kcr s LEU 48 CO 0.46 0.19 1.58 -0.13 0.23 0.00 0.00 176.35 178.68 3kcr s ARG 49 N -2.02 4.22 0.09 1.70 0.52 -1.26 -2.58 118.95 119.61 3kcr s ARG 49 Ca 0.18 2.21 -0.23 0.00 -0.52 0.00 0.00 55.73 57.37 3kcr s ARG 49 Cb -0.11 -3.65 0.06 0.00 0.52 0.00 0.00 34.95 31.78 3kcr s ARG 49 CO 0.10 -0.71 0.55 0.14 0.02 0.00 0.00 175.30 175.40 3kcr s VAL 50 N 2.77 0.02 0.04 3.52 -7.23 -1.14 -3.90 120.40 114.49 3kcr s VAL 50 Ca 0.71 -0.18 -0.01 0.00 -1.81 0.00 0.00 61.98 60.69 3kcr s VAL 50 Cb -0.37 -1.01 -0.04 0.00 0.56 0.00 0.00 36.38 35.52 3kcr s VAL 50 CO 0.30 -0.10 0.21 -0.44 -0.31 0.00 0.00 175.10 174.76 3kcr s SER 51 N -2.28 6.37 0.40 4.85 0.01 -1.26 -1.50 113.70 120.29 3kcr s SER 51 Ca -0.03 0.30 -0.26 0.00 1.31 0.00 0.00 55.95 57.28 3kcr s SER 51 Cb -0.00 -1.98 -0.09 0.00 0.21 0.00 0.00 66.02 64.16 3kcr s SER 51 CO -0.06 0.19 1.28 0.00 0.41 0.00 0.00 173.24 175.06 3kcr s ALA 52 N -1.46 3.25 0.00 1.44 0.00 -1.26 -2.51 121.76 121.21 3kcr s ALA 52 Ca 0.33 1.19 0.00 0.00 0.00 0.00 0.00 51.96 53.48 3kcr s ALA 52 Cb -0.13 -3.47 0.00 0.00 0.00 0.00 0.00 23.12 19.52 3kcr s ALA 52 CO 0.25 -0.77 0.00 1.17 0.00 0.00 0.00 175.76 176.42 3kcr n LYS 53 N 0.14 0.00 -0.13 0.00 4.81 -1.26 -4.62 118.16 117.10 3kcr n LYS 53 Ca 0.04 0.00 0.09 0.00 -0.87 0.00 0.00 58.31 57.57 3kcr n LYS 53 Cb 0.44 0.00 0.43 0.00 0.02 0.00 0.00 35.03 35.92 3kcr n LYS 53 CO 0.00 0.00 0.00 0.78 1.17 0.00 0.00 177.40 179.35 3kcr h GLY 54 N 0.00 0.78 1.29 3.14 0.00 -1.95 -2.53 103.07 103.79 3kcr h GLY 54 Ca 0.00 -0.23 -0.15 0.00 0.00 0.00 0.00 47.33 46.94 3kcr h GLY 54 CO 0.00 0.16 -0.41 1.98 0.00 0.00 0.00 176.54 178.26 3kcr h MET 55 N 0.58 0.78 -0.41 4.80 -1.53 -1.75 -2.69 114.93 114.71 3kcr h MET 55 Ca 0.30 -0.42 0.12 0.00 -3.44 0.00 0.00 59.70 56.26 3kcr h MET 55 Cb 0.41 0.02 -0.02 0.00 -0.55 0.00 0.00 31.60 31.46 3kcr h MET 55 CO -0.09 1.04 0.29 0.00 0.14 0.00 0.00 176.91 178.29 3kcr h ARG 56 N 0.63 0.01 0.04 0.39 3.08 -1.79 0.21 114.38 116.95 3kcr h ARG 56 Ca 0.05 -0.00 -0.13 0.00 0.07 0.00 0.00 59.98 59.96 3kcr h ARG 56 Cb 0.97 -0.00 0.01 0.00 0.08 0.00 0.00 29.97 31.04 3kcr h ARG 56 CO 0.09 0.00 -0.55 0.28 -1.07 0.00 0.00 179.97 178.72 3kcr h VAL 57 N 0.01 1.50 -0.85 2.04 2.07 -1.54 -0.79 116.25 118.69 3kcr h VAL 57 Ca 0.19 -2.21 0.10 0.00 0.82 0.00 0.00 66.70 65.60 3kcr h VAL 57 Cb 0.76 2.88 -0.06 0.00 -1.52 0.00 0.00 31.29 33.35 3kcr h VAL 57 CO -0.00 0.63 0.55 0.40 0.02 0.00 0.00 177.57 179.16 3kcr h ILE 58 N -0.33 0.94 -0.07 4.57 2.04 -1.24 0.24 117.51 123.66 3kcr h ILE 58 Ca -0.08 -0.27 -0.20 0.00 1.00 0.00 0.00 64.86 65.31 3kcr h ILE 58 Cb 1.33 0.08 -0.00 0.00 -0.74 0.00 0.00 36.82 37.49 3kcr h ILE 58 CO 0.11 0.14 -0.79 0.44 0.00 0.00 0.00 178.15 178.06 3kcr h ASP 59 N 0.79 0.57 1.24 1.72 3.32 -0.57 0.38 116.42 123.86 3kcr h ASP 59 Ca 0.40 -0.39 0.00 0.00 0.02 0.00 0.00 57.03 57.06 3kcr h ASP 59 Cb 0.47 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.85 3kcr h ASP 59 CO -0.16 1.15 0.00 2.29 -1.72 0.00 0.00 179.24 180.80 3kcr n LYS 60 N -3.83 0.14 -0.07 3.56 2.85 -0.25 -3.60 118.16 116.96 3kcr n LYS 60 Ca -0.05 0.12 -0.08 0.00 -1.05 0.00 0.00 58.31 57.24 3kcr n LYS 60 Cb 0.74 -1.66 -0.09 0.00 -0.65 0.00 0.00 35.03 33.38 3kcr n LYS 60 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3kcr n LYS 61 N -1.90 1.26 0.00 -1.58 5.02 0.69 -5.04 118.16 116.60 3kcr n LYS 61 Ca 0.06 0.04 0.00 0.00 -2.02 0.00 0.00 58.31 56.39 3kcr n LYS 61 Cb 0.38 -1.32 0.00 0.00 -0.02 0.00 0.00 35.03 34.08 3kcr n LYS 61 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kcr n GLY 62 N 2.47 0.66 0.49 0.72 0.00 0.13 -4.77 105.19 104.89 3kcr n GLY 62 Ca -0.24 -1.52 -0.18 0.00 0.00 0.00 0.00 46.02 44.09 3kcr n GLY 62 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 173.32 173.48 3kcr h ILE 63 N 0.00 0.00 0.00 -0.61 3.07 -1.89 -3.31 117.51 114.77 3kcr h ILE 63 Ca 0.00 0.00 -0.59 0.00 1.55 0.00 0.00 64.86 65.82 3kcr h ILE 63 Cb 0.00 0.00 0.02 0.00 -0.27 0.00 0.00 36.82 36.57 3kcr h ILE 63 CO 0.00 0.00 3.34 0.47 -1.05 0.00 0.00 178.15 180.91 3kcr n ASP 64 N -5.45 6.80 0.00 2.16 8.00 -1.26 0.11 116.55 126.91 3kcr n ASP 64 Ca -0.11 -2.53 0.00 0.00 0.71 0.00 0.00 54.79 52.85 3kcr n ASP 64 Cb 0.45 -1.41 0.00 0.00 -0.02 0.00 0.00 41.12 40.14 3kcr n ASP 64 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 3kcr n THR 65 N 4.05 0.00 0.02 -3.53 -1.04 -1.25 -4.06 114.28 108.47 3kcr n THR 65 Ca 0.64 0.00 -0.20 0.00 -2.04 0.00 0.00 64.05 62.45 3kcr n THR 65 Cb 0.23 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 68.60 3kcr n THR 65 CO 0.00 0.00 0.00 0.58 -0.64 0.00 0.00 175.07 175.01 3kcr h VAL 66 N 0.00 1.32 0.00 12.58 2.07 -0.63 -3.34 116.25 128.25 3kcr h VAL 66 Ca 0.00 -2.46 0.00 0.00 0.82 0.00 0.00 66.70 65.06 3kcr h VAL 66 Cb 0.00 2.99 0.00 0.00 -1.52 0.00 0.00 31.29 32.76 3kcr h VAL 66 CO 0.00 0.69 0.00 -0.07 0.02 0.00 0.00 177.57 178.21 3kcr h LEU 67 N -0.40 0.00 0.04 2.57 3.38 -0.61 -2.96 115.31 117.33 3kcr h LEU 67 Ca -0.21 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.76 3kcr h LEU 67 Cb 1.64 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.39 3kcr h LEU 67 CO 0.09 0.00 -0.02 0.00 0.09 0.00 0.00 178.44 178.61 3kcr h ALA 68 N 2.15 -0.05 -3.23 1.53 0.00 -1.71 -3.39 119.26 114.56 3kcr h ALA 68 Ca 0.00 -0.07 -0.13 0.00 0.00 0.00 0.00 54.91 54.70 3kcr h ALA 68 Cb 0.72 0.02 0.06 0.00 0.00 0.00 0.00 17.79 18.59 3kcr h ALA 68 CO 0.00 -0.47 0.10 0.39 0.00 0.00 0.00 179.25 179.28 3kcr n GLU 69 N -5.05 -0.80 0.00 0.00 1.02 -1.12 -4.11 120.64 110.58 3kcr n GLU 69 Ca -0.08 -0.62 0.00 0.00 -0.02 0.00 0.00 57.16 56.44 3kcr n GLU 69 Cb 0.10 -0.46 0.00 0.00 -0.02 0.00 0.00 31.44 31.06 3kcr n GLU 69 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 3kcr n LEU 70 N 0.00 0.00 -0.04 -4.62 4.77 -1.24 -3.51 117.00 112.35 3kcr n LEU 70 Ca 0.05 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 55.89 3kcr n LEU 70 Cb 0.18 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.18 3kcr n LEU 70 CO 0.13 0.00 0.49 0.03 -1.33 0.00 0.00 177.39 176.71 3kcr h ARG 71 N 0.00 0.30 0.00 3.23 3.08 -1.81 -0.35 114.38 118.82 3kcr h ARG 71 Ca 0.00 -0.22 -0.02 0.00 0.07 0.00 0.00 59.98 59.81 3kcr h ARG 71 Cb 0.00 0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.08 3kcr h ARG 71 CO 0.00 0.84 -0.10 0.00 -1.07 0.00 0.00 179.97 179.64 3kcr h ALA 72 N 0.46 1.15 -1.66 0.04 0.00 -1.71 -3.44 119.26 114.10 3kcr h ALA 72 Ca -0.01 -0.09 -0.53 0.00 0.00 0.00 0.00 54.91 54.28 3kcr h ALA 72 Cb 0.86 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.57 3kcr h ALA 72 CO 0.05 0.12 -0.47 1.03 0.00 0.00 0.00 179.25 179.98 3kcr s ARG 73 N -4.00 2.38 0.00 0.00 0.52 -0.90 -5.01 118.95 111.94 3kcr s ARG 73 Ca -0.02 -1.65 0.30 0.00 -0.52 0.00 0.00 55.73 53.84 3kcr s ARG 73 Cb 0.12 -2.17 1.54 0.00 0.52 0.00 0.00 34.95 34.95 3kcr s ARG 73 CO 0.56 -0.07 2.06 0.41 0.02 0.00 0.00 175.30 178.28 3kcr n GLY 74 N -1.31 -1.27 0.24 -3.53 0.00 -1.26 -1.30 105.19 96.75 3kcr n GLY 74 Ca -0.00 -0.14 -0.10 0.00 0.00 0.00 0.00 46.02 45.78 3kcr n GLY 74 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3kcr h GLU 75 N 0.00 0.69 0.00 1.61 3.07 -1.95 -3.47 114.58 114.53 3kcr h GLU 75 Ca 0.00 -0.37 0.00 0.00 -0.50 0.00 0.00 59.36 58.49 3kcr h GLU 75 Cb 0.28 0.01 0.00 0.00 -0.84 0.00 0.00 28.75 28.20 3kcr h GLU 75 CO 0.00 0.98 0.00 1.63 -1.40 0.00 0.00 179.01 180.22 3kcr n LYS 76 N -4.03 0.00 0.00 2.33 4.76 -0.42 -5.09 118.16 115.72 3kcr n LYS 76 Ca -0.02 0.36 0.16 0.00 -2.87 0.00 0.00 58.31 55.93 3kcr n LYS 76 Cb 0.54 -2.95 0.93 0.00 -1.84 0.00 0.00 35.03 31.71 3kcr n LYS 76 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69