#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kcr n ALA 2 N 0.00 0.00 0.08 0.00 0.00 -1.26 -4.93 120.51 114.39 3kcr n ALA 2 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 3kcr n ALA 2 Cb 0.00 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.49 3kcr n ALA 2 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3kcr n LYS 3 N 0.00 0.03 -4.16 0.00 5.02 -1.26 -4.07 118.16 113.72 3kcr n LYS 3 Ca 0.00 0.09 -0.10 0.00 -2.02 0.00 0.00 58.31 56.28 3kcr n LYS 3 Cb 0.00 -1.50 -0.10 0.00 -0.02 0.00 0.00 35.03 33.41 3kcr n LYS 3 CO 0.00 0.00 0.00 0.96 -0.52 0.00 0.00 177.40 177.84 3kcr s ILE 4 N -2.19 0.10 0.17 -0.18 -4.36 -1.26 -4.65 121.20 108.83 3kcr s ILE 4 Ca 0.02 -1.93 -0.10 0.00 -0.26 0.00 0.00 60.65 58.37 3kcr s ILE 4 Cb 0.01 -2.15 0.04 0.00 1.25 0.00 0.00 42.46 41.61 3kcr s ILE 4 CO 0.02 -0.36 0.51 -1.14 0.24 0.00 0.00 174.94 174.20 3kcr n ARG 5 N -0.14 0.52 -0.01 0.37 0.63 -1.26 -4.89 116.66 111.88 3kcr n ARG 5 Ca -0.04 -1.07 0.00 0.00 -0.92 0.00 0.00 57.85 55.82 3kcr n ARG 5 Cb 0.64 1.38 0.00 0.00 0.45 0.00 0.00 32.46 34.93 3kcr n ARG 5 CO 0.00 0.00 0.00 2.89 -2.51 0.00 0.00 177.63 178.01 3kcr n ARG 6 N -0.35 0.90 -1.39 -0.14 1.85 -1.26 -4.03 116.66 112.24 3kcr n ARG 6 Ca -0.03 0.00 0.02 0.00 -1.00 0.00 0.00 57.85 56.83 3kcr n ARG 6 Cb 0.33 -1.05 0.00 0.00 -1.05 0.00 0.00 32.46 30.69 3kcr n ARG 6 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 3kcr n ASP 7 N 0.57 0.56 -4.30 2.89 8.00 -1.26 -4.41 116.55 118.60 3kcr n ASP 7 Ca 0.00 -2.00 -0.32 0.00 0.71 0.00 0.00 54.79 53.18 3kcr n ASP 7 Cb 0.45 -0.17 -0.16 0.00 -0.02 0.00 0.00 41.12 41.23 3kcr n ASP 7 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 3kcr s ASP 8 N -1.78 3.51 -0.67 -2.24 1.01 -1.26 -4.98 116.67 110.26 3kcr s ASP 8 Ca 0.26 -0.44 -0.17 0.00 0.71 0.00 0.00 52.55 52.91 3kcr s ASP 8 Cb 0.30 -1.42 0.13 0.00 1.01 0.00 0.00 42.92 42.94 3kcr s ASP 8 CO -0.13 0.18 0.74 -0.70 0.21 0.00 0.00 175.17 175.46 3kcr s GLU 9 N 0.26 3.21 0.06 8.23 2.12 -1.26 -2.93 118.70 128.40 3kcr s GLU 9 Ca -0.13 -1.66 0.01 0.00 0.36 0.00 0.00 54.97 53.55 3kcr s GLU 9 Cb -0.16 -4.38 -0.04 0.00 0.26 0.00 0.00 34.13 29.80 3kcr s GLU 9 CO 0.07 -1.49 0.16 0.14 -0.54 0.00 0.00 175.26 173.60 3kcr s VAL 10 N 2.03 5.08 -0.02 3.70 -7.23 -0.18 -1.15 120.40 122.63 3kcr s VAL 10 Ca 0.14 -0.50 0.06 0.00 -1.81 0.00 0.00 61.98 59.87 3kcr s VAL 10 Cb -0.20 -3.45 -0.08 0.00 0.56 0.00 0.00 36.38 33.20 3kcr s VAL 10 CO 0.01 0.16 0.10 0.00 -0.31 0.00 0.00 175.10 175.06 3kcr n ILE 11 N 0.43 0.08 -0.48 -0.62 3.06 -1.14 -1.34 119.36 119.34 3kcr n ILE 11 Ca -0.07 -0.15 0.00 0.00 -2.50 0.00 0.00 62.75 60.03 3kcr n ILE 11 Cb 0.51 0.10 -0.00 0.00 0.54 0.00 0.00 39.64 40.79 3kcr n ILE 11 CO 0.00 0.00 0.00 0.52 -2.50 0.00 0.00 176.55 174.57 3kcr n VAL 12 N -1.81 -0.85 0.00 9.51 0.31 -1.26 -1.92 118.33 122.30 3kcr n VAL 12 Ca -0.03 0.44 0.00 0.00 -0.01 0.00 0.00 64.34 64.74 3kcr n VAL 12 Cb 0.26 -0.72 0.00 0.00 -0.91 0.00 0.00 33.84 32.47 3kcr n VAL 12 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3kcr n LEU 13 N -1.90 0.00 -4.77 7.52 4.77 -1.17 -3.57 117.00 117.88 3kcr n LEU 13 Ca -0.00 0.00 -0.39 0.00 -0.03 0.00 0.00 56.01 55.59 3kcr n LEU 13 Cb 0.15 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.24 3kcr n LEU 13 CO 0.00 0.00 0.92 -0.89 -1.33 0.00 0.00 177.39 176.09 3kcr s THR 14 N -1.25 2.76 0.36 -5.08 2.01 -1.26 -4.75 115.64 108.44 3kcr s THR 14 Ca 0.00 0.66 -0.27 0.00 0.31 0.00 0.00 61.69 62.39 3kcr s THR 14 Cb 0.00 -3.38 -0.12 0.00 0.01 0.00 0.00 72.50 69.02 3kcr s THR 14 CO 0.00 0.08 1.25 0.61 -0.69 0.00 0.00 174.62 175.87 3kcr n GLY 15 N 0.65 0.49 2.03 4.40 0.00 -1.26 -1.90 105.19 109.60 3kcr n GLY 15 Ca 0.04 0.28 0.00 0.00 0.00 0.00 0.00 46.02 46.34 3kcr n GLY 15 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3kcr n LYS 16 N 0.42 0.00 0.00 1.61 5.02 -1.26 -4.61 118.16 119.33 3kcr n LYS 16 Ca 0.06 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.35 3kcr n LYS 16 Cb 0.37 -2.98 0.00 0.00 -0.02 0.00 0.00 35.03 32.40 3kcr n LYS 16 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 3kcr n ASP 17 N 0.00 0.00 -4.74 4.39 8.00 -1.18 -5.07 116.55 117.95 3kcr n ASP 17 Ca 0.00 0.00 -0.37 0.00 0.71 0.00 0.00 54.79 55.13 3kcr n ASP 17 Cb 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 41.12 41.16 3kcr n ASP 17 CO 0.00 0.00 0.00 -1.59 -0.39 0.00 0.00 177.20 175.22 3kcr s LYS 18 N -0.44 2.69 0.00 -1.24 -2.85 -0.80 -3.22 119.74 113.88 3kcr s LYS 18 Ca 0.00 2.11 0.00 0.00 -1.00 0.00 0.00 55.97 57.08 3kcr s LYS 18 Cb 0.00 -1.94 0.00 0.00 -2.06 0.00 0.00 37.83 33.83 3kcr s LYS 18 CO 0.00 -1.51 0.00 0.41 0.10 0.00 0.00 175.35 174.35 3kcr n GLY 19 N 0.86 0.80 3.10 0.59 0.00 -0.81 -4.98 105.19 104.75 3kcr n GLY 19 Ca 0.15 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.84 3kcr n GLY 19 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kcr s LYS 20 N -0.14 2.67 0.73 1.61 1.02 -0.91 -5.06 119.74 119.65 3kcr s LYS 20 Ca 0.00 -1.06 -0.06 0.00 0.02 0.00 0.00 55.97 54.88 3kcr s LYS 20 Cb 0.00 -2.72 0.09 0.00 -0.52 0.00 0.00 37.83 34.68 3kcr s LYS 20 CO 0.00 -0.37 1.03 1.03 -0.92 0.00 0.00 175.35 176.12 3kcr s ARG 21 N 1.21 1.88 0.00 1.68 0.52 -1.25 -4.01 118.95 118.98 3kcr s ARG 21 Ca -0.01 -0.53 0.00 0.00 -0.52 0.00 0.00 55.73 54.67 3kcr s ARG 21 Cb -0.16 -2.19 0.00 0.00 0.52 0.00 0.00 34.95 33.12 3kcr s ARG 21 CO -0.09 -1.41 0.00 0.41 0.02 0.00 0.00 175.30 174.23 3kcr n GLY 22 N -2.97 2.23 3.90 -3.53 0.00 -0.45 -4.89 105.19 99.47 3kcr n GLY 22 Ca 0.11 -1.36 -0.28 0.00 0.00 0.00 0.00 46.02 44.48 3kcr n GLY 22 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3kcr s LYS 23 N -1.96 3.63 -0.54 1.61 2.47 -1.26 -1.02 119.74 122.68 3kcr s LYS 23 Ca 0.00 0.21 -0.15 0.00 -1.56 0.00 0.00 55.97 54.47 3kcr s LYS 23 Cb 0.00 -2.45 0.13 0.00 -1.46 0.00 0.00 37.83 34.05 3kcr s LYS 23 CO 0.00 -0.04 0.48 0.08 0.16 0.00 0.00 175.35 176.03 3kcr s VAL 24 N -2.46 5.07 0.17 4.02 1.01 -1.15 -2.72 120.40 124.33 3kcr s VAL 24 Ca 0.47 -1.58 -0.20 0.00 0.00 0.00 0.00 61.98 60.68 3kcr s VAL 24 Cb -0.10 -4.26 0.09 0.00 0.00 0.00 0.00 36.38 32.11 3kcr s VAL 24 CO 0.37 -0.86 1.63 0.11 0.00 0.00 0.00 175.10 176.35 3kcr h LYS 25 N 8.78 -0.14 -2.39 2.72 1.57 -1.34 -3.39 116.57 122.38 3kcr h LYS 25 Ca -0.27 0.01 -0.08 0.00 -1.87 0.00 0.00 60.65 58.44 3kcr h LYS 25 Cb 1.09 0.03 -0.19 0.00 0.08 0.00 0.00 32.23 33.24 3kcr h LYS 25 CO 1.00 -0.09 0.01 1.21 -0.57 0.00 0.00 179.45 181.01 3kcr s ASN 26 N -5.12 -0.48 -0.17 0.86 2.47 -1.22 -5.03 114.94 106.24 3kcr s ASN 26 Ca -0.14 0.49 -0.08 0.00 0.42 0.00 0.00 52.86 53.54 3kcr s ASN 26 Cb 0.14 0.47 -0.04 0.00 -1.45 0.00 0.00 41.25 40.36 3kcr s ASN 26 CO 0.70 -0.54 0.11 -0.69 -3.72 0.00 0.00 177.10 172.96 3kcr s VAL 27 N -1.21 5.26 0.58 -5.21 1.01 -1.26 -2.27 120.40 117.29 3kcr s VAL 27 Ca -0.12 0.13 0.02 0.00 0.00 0.00 0.00 61.98 62.01 3kcr s VAL 27 Cb -0.02 -3.36 0.06 0.00 0.00 0.00 0.00 36.38 33.06 3kcr s VAL 27 CO 0.08 0.50 0.81 -0.76 0.00 0.00 0.00 175.10 175.72 3kcr s LEU 28 N -0.07 3.23 -0.09 3.92 1.43 -1.25 -4.88 118.68 120.97 3kcr s LEU 28 Ca 0.09 -0.18 0.14 0.00 -1.03 0.00 0.00 54.13 53.15 3kcr s LEU 28 Cb -0.12 -2.57 0.21 0.00 0.03 0.00 0.00 46.19 43.74 3kcr s LEU 28 CO 0.00 -1.28 1.10 -1.54 0.23 0.00 0.00 176.35 174.86 3kcr n SER 29 N -2.40 1.80 -0.74 2.29 3.41 -1.25 -4.60 113.62 112.13 3kcr n SER 29 Ca 0.10 -2.78 0.10 0.00 -0.26 0.00 0.00 58.87 56.03 3kcr n SER 29 Cb 0.60 -0.36 0.31 0.00 -0.26 0.00 0.00 64.21 64.50 3kcr n SER 29 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 3kcr n SER 30 N -1.07 2.20 0.00 4.04 7.64 -1.26 -4.77 113.62 120.39 3kcr n SER 30 Ca 0.12 -1.82 0.00 0.00 1.01 0.00 0.00 58.87 58.17 3kcr n SER 30 Cb 0.63 -0.17 0.00 0.00 -1.01 0.00 0.00 64.21 63.67 3kcr n SER 30 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3kcr n GLY 31 N 1.23 0.83 3.69 0.23 0.00 -1.26 -4.98 105.19 104.93 3kcr n GLY 31 Ca 0.17 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.93 3kcr n GLY 31 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kcr s LYS 32 N -0.13 2.13 0.23 1.61 1.02 -1.26 -0.51 119.74 122.83 3kcr s LYS 32 Ca 0.00 -1.92 0.00 0.00 0.02 0.00 0.00 55.97 54.07 3kcr s LYS 32 Cb 0.00 -1.87 -0.04 0.00 -0.52 0.00 0.00 37.83 35.40 3kcr s LYS 32 CO 0.00 -0.08 0.14 0.14 -0.92 0.00 0.00 175.35 174.64 3kcr s VAL 33 N -2.63 0.09 -0.26 3.17 -7.23 -0.77 -3.76 120.40 109.01 3kcr s VAL 33 Ca 0.39 -2.00 -0.02 0.00 -1.81 0.00 0.00 61.98 58.54 3kcr s VAL 33 Cb 0.06 -2.52 0.03 0.00 0.56 0.00 0.00 36.38 34.51 3kcr s VAL 33 CO 0.21 0.00 -0.05 -0.63 -0.31 0.00 0.00 175.10 174.32 3kcr s ILE 34 N -4.00 2.89 -0.01 -0.62 1.01 -0.96 -3.10 121.20 116.41 3kcr s ILE 34 Ca 0.39 -1.10 0.02 0.00 0.00 0.00 0.00 60.65 59.96 3kcr s ILE 34 Cb 0.06 -2.51 -0.03 0.00 0.01 0.00 0.00 42.46 39.99 3kcr s ILE 34 CO 0.14 0.14 -0.03 -0.69 0.00 0.00 0.00 174.94 174.50 3kcr s VAL 35 N 1.31 3.93 -0.26 2.92 1.01 -1.26 -1.01 120.40 127.03 3kcr s VAL 35 Ca -0.01 -0.63 -0.28 0.00 0.00 0.00 0.00 61.98 61.06 3kcr s VAL 35 Cb -0.17 -2.72 -0.05 0.00 0.00 0.00 0.00 36.38 33.44 3kcr s VAL 35 CO -0.04 0.42 2.24 -1.83 0.00 0.00 0.00 175.10 175.90 3kcr s GLU 36 N -1.39 2.96 0.00 2.72 1.03 -1.10 -4.23 118.70 118.69 3kcr s GLU 36 Ca 0.17 1.92 0.00 0.00 0.03 0.00 0.00 54.97 57.09 3kcr s GLU 36 Cb -0.11 -4.41 0.00 0.00 -0.80 0.00 0.00 34.13 28.81 3kcr s GLU 36 CO 0.08 -2.30 0.00 0.41 -1.33 0.00 0.00 175.26 172.12 3kcr n GLY 37 N 5.80 0.94 0.06 -3.83 0.00 -1.26 -4.79 105.19 102.11 3kcr n GLY 37 Ca 0.31 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.46 3kcr n GLY 37 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3kcr n ILE 38 N -2.09 0.34 0.50 -0.61 5.41 -1.26 -4.17 119.36 117.47 3kcr n ILE 38 Ca 0.00 -0.17 0.12 0.00 1.00 0.00 0.00 62.75 63.69 3kcr n ILE 38 Cb 0.00 -0.46 0.10 0.00 -0.71 0.00 0.00 39.64 38.57 3kcr n ILE 38 CO 0.00 0.00 0.00 0.59 0.00 0.00 0.00 176.55 177.14 3kcr n ASN 39 N -1.95 0.69 -4.74 4.38 5.03 -1.26 -4.93 115.26 112.48 3kcr n ASN 39 Ca 0.06 0.05 -0.37 0.00 0.87 0.00 0.00 54.58 55.19 3kcr n ASN 39 Cb 0.40 0.40 0.05 0.00 -1.02 0.00 0.00 39.78 39.61 3kcr n ASN 39 CO 0.00 0.00 0.00 -0.76 -1.83 0.00 0.00 177.26 174.67 3kcr s LEU 40 N -4.30 3.70 -0.04 3.41 1.43 -1.26 -0.83 118.68 120.79 3kcr s LEU 40 Ca 0.04 2.66 -0.29 0.00 -1.03 0.00 0.00 54.13 55.52 3kcr s LEU 40 Cb 0.13 -4.47 0.06 0.00 0.03 0.00 0.00 46.19 41.94 3kcr s LEU 40 CO 0.76 -1.78 0.63 0.54 0.23 0.00 0.00 176.35 176.72 3kcr s VAL 41 N -1.37 0.01 0.79 -1.59 0.11 0.14 -4.88 120.40 113.60 3kcr s VAL 41 Ca 0.77 -0.06 -0.16 0.00 -2.93 0.00 0.00 61.98 59.60 3kcr s VAL 41 Cb -0.38 -0.95 -0.14 0.00 -1.53 0.00 0.00 36.38 33.38 3kcr s VAL 41 CO 0.42 -0.03 -0.57 0.29 -3.33 0.00 0.00 175.10 171.88 3kcr n LYS 42 N 0.93 0.00 0.00 1.54 4.76 -1.26 -1.61 118.16 122.51 3kcr n LYS 42 Ca -0.19 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.25 3kcr n LYS 42 Cb 0.57 -0.93 0.00 0.00 -1.84 0.00 0.00 35.03 32.83 3kcr n LYS 42 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 3kcr n LYS 43 N 2.05 0.00 -2.54 1.97 3.00 -0.81 -4.74 118.16 117.09 3kcr n LYS 43 Ca 0.01 0.00 -0.41 0.00 -0.00 0.00 0.00 58.31 57.91 3kcr n LYS 43 Cb 0.50 0.00 -0.03 0.00 0.00 0.00 0.00 35.03 35.50 3kcr n LYS 43 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.40 176.39 3kcr s HIS 44 N 0.00 2.55 0.06 5.64 3.76 -1.26 0.13 115.29 126.18 3kcr s HIS 44 Ca 0.00 -0.93 -0.33 0.00 -0.15 0.00 0.00 55.06 53.65 3kcr s HIS 44 Cb 0.00 -4.69 -0.12 0.00 1.11 0.00 0.00 32.58 28.88 3kcr s HIS 44 CO 0.00 -1.91 1.75 0.94 -0.85 0.00 0.00 174.74 174.68 3kcr n GLN 45 N 8.80 2.34 -0.87 1.40 7.27 -1.26 -4.73 117.38 130.32 3kcr n GLN 45 Ca 0.36 0.85 -0.29 0.00 0.07 0.00 0.00 57.00 57.99 3kcr n GLN 45 Cb 0.50 -2.68 0.20 0.00 2.41 0.00 0.00 30.24 30.67 3kcr n GLN 45 CO 0.00 0.00 0.00 0.15 0.07 0.00 0.00 177.06 177.28 3kcr s LYS 46 N 2.51 0.06 0.00 3.69 1.02 -1.26 -4.48 119.74 121.28 3kcr s LYS 46 Ca 0.84 0.81 0.00 0.00 0.02 0.00 0.00 55.97 57.64 3kcr s LYS 46 Cb -0.63 -1.67 0.00 0.00 -0.52 0.00 0.00 37.83 35.01 3kcr s LYS 46 CO 0.42 -3.05 0.69 -0.35 -0.92 0.00 0.00 175.35 172.14 3kcr n PRO 47 N -4.44 0.52 -1.84 -1.68 -0.04 -1.26 -4.26 135.00 121.99 3kcr n PRO 47 Ca 0.05 -0.88 -0.37 0.00 -0.04 0.00 0.00 63.50 62.26 3kcr n PRO 47 Cb 0.55 -1.00 0.05 0.00 -0.04 0.00 0.00 33.50 33.06 3kcr n PRO 47 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 3kcr s VAL 48 N -0.38 2.22 -0.42 0.52 -7.23 -1.26 -4.67 120.40 109.19 3kcr s VAL 48 Ca 0.00 0.15 -0.40 0.00 -1.81 0.00 0.00 61.98 59.92 3kcr s VAL 48 Cb 0.00 -3.07 -0.16 0.00 0.56 0.00 0.00 36.38 33.72 3kcr s VAL 48 CO 0.00 -0.02 2.09 -2.65 -0.31 0.00 0.00 175.10 174.21 3kcr n PRO 49 N -1.49 0.54 -0.11 4.82 -0.02 -1.26 -4.24 135.00 133.23 3kcr n PRO 49 Ca 0.13 0.16 0.00 0.00 -2.02 0.00 0.00 63.50 61.77 3kcr n PRO 49 Cb 0.47 -1.94 0.00 0.00 -0.02 0.00 0.00 33.50 32.02 3kcr n PRO 49 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kcr n ALA 50 N 8.02 -0.23 -3.82 3.55 0.00 -1.26 -5.18 120.51 121.59 3kcr n ALA 50 Ca 0.45 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.84 3kcr n ALA 50 Cb 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.54 3kcr n ALA 50 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3kcr s LEU 51 N 0.00 -0.09 -0.05 0.00 1.43 -1.26 -5.03 118.68 113.68 3kcr s LEU 51 Ca 0.00 -0.71 -0.23 0.00 -1.03 0.00 0.00 54.13 52.16 3kcr s LEU 51 Cb 0.00 2.40 -0.27 0.00 0.03 0.00 0.00 46.19 48.35 3kcr s LEU 51 CO 0.00 -1.20 0.96 0.78 0.23 0.00 0.00 176.35 177.12 3kcr h ASN 52 N 2.00 0.36 -2.66 2.29 4.21 -1.96 -3.50 115.58 116.33 3kcr h ASN 52 Ca -0.26 -0.87 0.00 0.00 1.21 0.00 0.00 56.30 56.38 3kcr h ASN 52 Cb 1.23 -0.11 0.00 0.00 -1.12 0.00 0.00 38.32 38.32 3kcr h ASN 52 CO 0.32 1.19 0.00 0.00 -1.29 0.00 0.00 177.43 177.65 3kcr n GLN 53 N -4.31 0.00 -0.50 0.81 3.00 -1.26 -5.06 117.38 110.07 3kcr n GLN 53 Ca -0.11 0.00 -0.10 0.00 -0.01 0.00 0.00 57.00 56.77 3kcr n GLN 53 Cb 0.66 -1.43 0.08 0.00 0.00 0.00 0.00 30.24 29.55 3kcr n GLN 53 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.06 176.71 3kcr n PRO 54 N -1.33 -1.21 0.04 -1.09 -0.04 -1.26 -4.90 135.00 125.21 3kcr n PRO 54 Ca 0.00 -0.66 0.13 0.00 -0.04 0.00 0.00 63.50 62.93 3kcr n PRO 54 Cb 0.45 -0.54 0.53 0.00 -0.04 0.00 0.00 33.50 33.91 3kcr n PRO 54 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kcr n GLY 55 N 0.78 -1.53 3.39 0.55 0.00 -1.26 -4.94 105.19 102.17 3kcr n GLY 55 Ca 0.06 -0.07 -0.12 0.00 0.00 0.00 0.00 46.02 45.89 3kcr n GLY 55 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3kcr s GLY 56 N -3.20 -0.50 -0.92 -0.02 0.00 -1.26 -5.10 107.32 96.31 3kcr s GLY 56 Ca 0.12 0.33 -0.24 0.00 0.00 0.00 0.00 44.72 44.93 3kcr s GLY 56 CO 0.53 0.02 1.69 -0.42 0.00 0.00 0.00 173.10 174.92 3kcr s ILE 57 N -3.69 3.66 1.18 0.90 1.01 -1.26 -4.16 121.20 118.84 3kcr s ILE 57 Ca 0.01 -0.45 -0.17 0.00 0.00 0.00 0.00 60.65 60.04 3kcr s ILE 57 Cb -0.00 -4.51 0.28 0.00 0.01 0.00 0.00 42.46 38.23 3kcr s ILE 57 CO -0.12 -1.43 1.06 0.68 0.00 0.00 0.00 174.94 175.13 3kcr s VAL 58 N 7.55 1.72 0.05 2.92 -7.23 0.12 -4.61 120.40 120.92 3kcr s VAL 58 Ca 0.57 0.00 0.08 0.00 -1.81 0.00 0.00 61.98 60.83 3kcr s VAL 58 Cb -0.04 -2.34 -0.03 0.00 0.56 0.00 0.00 36.38 34.52 3kcr s VAL 58 CO -0.02 0.00 -0.22 -1.61 -0.31 0.00 0.00 175.10 172.94 3kcr s GLU 59 N -5.05 1.89 -0.05 4.82 0.41 -1.26 -1.92 118.70 117.55 3kcr s GLU 59 Ca 0.68 -1.07 -0.12 0.00 -0.41 0.00 0.00 54.97 54.05 3kcr s GLU 59 Cb -0.16 -2.08 0.02 0.00 -1.78 0.00 0.00 34.13 30.14 3kcr s GLU 59 CO 0.58 0.52 0.28 0.15 -0.49 0.00 0.00 175.26 176.30 3kcr s LYS 60 N -1.45 0.52 0.89 1.61 1.02 -0.63 -4.89 119.74 116.81 3kcr s LYS 60 Ca 0.14 0.02 -0.11 0.00 0.02 0.00 0.00 55.97 56.03 3kcr s LYS 60 Cb -0.10 0.23 0.13 0.00 -0.52 0.00 0.00 37.83 37.57 3kcr s LYS 60 CO 0.04 -0.12 1.09 -1.21 -0.92 0.00 0.00 175.35 174.24 3kcr s GLU 61 N -0.76 1.28 0.00 1.68 2.02 -1.26 -0.69 118.70 120.98 3kcr s GLU 61 Ca -0.08 0.92 0.00 0.00 0.02 0.00 0.00 54.97 55.82 3kcr s GLU 61 Cb -0.04 -1.80 0.00 0.00 0.10 0.00 0.00 34.13 32.38 3kcr s GLU 61 CO 0.02 -2.25 0.00 0.00 0.02 0.00 0.00 175.26 173.05 3kcr n ALA 62 N -3.90 0.00 -1.12 5.21 0.00 -0.01 -4.82 120.51 115.87 3kcr n ALA 62 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.51 3kcr n ALA 62 Cb 0.55 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.00 3kcr n ALA 62 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kcr n ALA 63 N 0.00 -2.51 -2.50 0.00 0.00 -1.26 -5.03 120.51 109.22 3kcr n ALA 63 Ca 0.00 0.25 -0.24 0.00 0.00 0.00 0.00 53.44 53.45 3kcr n ALA 63 Cb 0.05 -0.99 -0.07 0.00 0.00 0.00 0.00 19.45 18.44 3kcr n ALA 63 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 3kcr s ILE 64 N -0.97 2.68 0.79 0.00 1.10 -1.18 -4.76 121.20 118.87 3kcr s ILE 64 Ca 0.00 -1.78 -0.22 0.00 -0.51 0.00 0.00 60.65 58.15 3kcr s ILE 64 Cb 0.00 -2.93 -0.16 0.00 0.15 0.00 0.00 42.46 39.53 3kcr s ILE 64 CO 0.00 -0.13 -1.20 0.00 -2.11 0.00 0.00 174.94 171.50 3kcr n GLN 65 N -1.12 0.00 0.00 3.50 1.13 -1.26 -1.84 117.38 117.79 3kcr n GLN 65 Ca -0.03 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.03 3kcr n GLN 65 Cb 0.63 -0.79 0.00 0.00 0.11 0.00 0.00 30.24 30.18 3kcr n GLN 65 CO 0.00 0.00 0.00 1.55 -1.44 0.00 0.00 177.06 177.17 3kcr n VAL 66 N -2.71 0.00 -0.61 5.09 3.14 0.33 -4.46 118.33 119.10 3kcr n VAL 66 Ca -0.02 0.00 0.08 0.00 -2.96 0.00 0.00 64.34 61.44 3kcr n VAL 66 Cb 0.59 0.49 0.24 0.00 -1.06 0.00 0.00 33.84 34.10 3kcr n VAL 66 CO 0.00 0.00 0.00 -1.20 -6.46 0.00 0.00 176.83 169.17 3kcr n SER 67 N 0.00 3.74 -2.69 6.55 7.64 -1.26 -4.63 113.62 122.97 3kcr n SER 67 Ca 0.00 -2.53 -0.04 0.00 1.01 0.00 0.00 58.87 57.31 3kcr n SER 67 Cb 0.46 -0.44 0.04 0.00 -1.01 0.00 0.00 64.21 63.27 3kcr n SER 67 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 3kcr n ASN 68 N 0.21 -1.85 -4.06 6.43 2.85 -1.26 -5.11 115.26 112.48 3kcr n ASN 68 Ca 0.19 -1.71 -0.10 0.00 -0.11 0.00 0.00 54.58 52.85 3kcr n ASN 68 Cb 0.73 0.99 -0.08 0.00 1.24 0.00 0.00 39.78 42.65 3kcr n ASN 68 CO 0.00 0.00 0.00 0.68 -2.11 0.00 0.00 177.26 175.83 3kcr s VAL 69 N 0.68 0.03 -0.00 3.44 -7.23 -1.26 -3.06 120.40 113.00 3kcr s VAL 69 Ca 0.26 -1.62 -0.19 0.00 -1.81 0.00 0.00 61.98 58.62 3kcr s VAL 69 Cb 0.14 -2.15 0.04 0.00 0.56 0.00 0.00 36.38 34.97 3kcr s VAL 69 CO -0.11 -0.15 0.41 0.00 -0.31 0.00 0.00 175.10 174.94 3kcr s ALA 70 N -4.04 -1.02 0.03 1.32 0.00 -1.26 -4.96 121.76 111.82 3kcr s ALA 70 Ca 0.26 0.48 0.08 0.00 0.00 0.00 0.00 51.96 52.78 3kcr s ALA 70 Cb 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 23.12 23.28 3kcr s ALA 70 CO 0.06 -0.34 -0.22 0.42 0.00 0.00 0.00 175.76 175.67 3kcr s ILE 71 N -1.69 1.79 -0.29 0.00 1.01 -1.26 -2.89 121.20 117.87 3kcr s ILE 71 Ca -0.10 -1.16 -0.28 0.00 0.00 0.00 0.00 60.65 59.11 3kcr s ILE 71 Cb -0.03 -1.53 0.01 0.00 0.01 0.00 0.00 42.46 40.93 3kcr s ILE 71 CO 0.03 0.33 1.01 0.12 0.00 0.00 0.00 174.94 176.43 3kcr s PHE 72 N -0.71 3.23 0.00 3.97 5.36 -0.30 -4.19 117.98 125.33 3kcr s PHE 72 Ca 0.09 1.23 0.00 0.00 -0.96 0.00 0.00 56.93 57.29 3kcr s PHE 72 Cb -0.09 -3.46 0.00 0.00 -0.34 0.00 0.00 43.02 39.13 3kcr s PHE 72 CO 0.01 -0.63 0.00 0.09 -1.46 0.00 0.00 175.22 173.23 3kcr n ASN 73 N 6.56 0.00 -0.27 6.13 4.13 0.60 -4.51 115.26 127.90 3kcr n ASN 73 Ca 0.11 0.00 -0.05 0.00 1.68 0.00 0.00 54.58 56.31 3kcr n ASN 73 Cb 0.47 0.00 0.06 0.00 -1.54 0.00 0.00 39.78 38.77 3kcr n ASN 73 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3kcr h ALA 74 N -1.39 0.94 0.00 5.41 0.00 -1.93 -3.36 119.26 118.93 3kcr h ALA 74 Ca 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.82 3kcr h ALA 74 Cb 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.49 3kcr h ALA 74 CO 0.00 0.41 0.00 0.00 0.00 0.00 0.00 179.25 179.66 3kcr n ALA 75 N -2.33 0.00 -2.20 0.00 0.00 -1.26 -5.10 120.51 109.61 3kcr n ALA 75 Ca 0.07 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.18 3kcr n ALA 75 Cb 0.06 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.45 3kcr n ALA 75 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kcr s THR 76 N 0.00 4.74 -0.44 0.00 2.01 -1.26 -4.94 115.64 115.75 3kcr s THR 76 Ca 0.00 0.83 0.23 0.00 0.31 0.00 0.00 61.69 63.06 3kcr s THR 76 Cb 0.00 -3.62 -0.04 0.00 0.01 0.00 0.00 72.50 68.85 3kcr s THR 76 CO 0.00 -0.18 1.08 0.61 -0.69 0.00 0.00 174.62 175.44 3kcr n GLY 77 N -0.38 -1.36 3.92 4.40 0.00 -1.26 -0.29 105.19 110.23 3kcr n GLY 77 Ca 0.03 -0.30 -0.28 0.00 0.00 0.00 0.00 46.02 45.47 3kcr n GLY 77 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kcr s LYS 78 N -3.27 1.72 -0.05 1.61 -0.14 -1.26 -4.14 119.74 114.21 3kcr s LYS 78 Ca 0.02 -0.23 0.06 0.00 -1.36 0.00 0.00 55.97 54.46 3kcr s LYS 78 Cb 0.12 -2.03 -0.02 0.00 -1.68 0.00 0.00 37.83 34.22 3kcr s LYS 78 CO 0.78 -1.65 -0.24 0.00 -0.76 0.00 0.00 175.35 173.49 3kcr s ALA 79 N -3.50 2.23 -0.07 5.17 0.00 -1.26 -4.32 121.76 120.02 3kcr s ALA 79 Ca 0.64 -1.06 0.12 0.00 0.00 0.00 0.00 51.96 51.67 3kcr s ALA 79 Cb -0.09 -0.68 0.24 0.00 0.00 0.00 0.00 23.12 22.58 3kcr s ALA 79 CO 0.48 0.46 1.11 -0.25 0.00 0.00 0.00 175.76 177.56 3kcr n ASP 80 N 2.73 1.12 0.00 0.00 9.92 -1.26 -5.07 116.55 123.99 3kcr n ASP 80 Ca -0.17 -2.60 0.00 0.00 -0.53 0.00 0.00 54.79 51.49 3kcr n ASP 80 Cb 0.52 -0.34 0.00 0.00 -0.64 0.00 0.00 41.12 40.66 3kcr n ASP 80 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 3kcr n ARG 81 N -0.47 0.00 -4.13 -1.24 3.00 -1.26 -4.47 116.66 108.09 3kcr n ARG 81 Ca 0.09 0.00 -0.14 0.00 -0.01 0.00 0.00 57.85 57.78 3kcr n ARG 81 Cb 0.78 0.00 -0.11 0.00 0.00 0.00 0.00 32.46 33.12 3kcr n ARG 81 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3kcr s VAL 82 N -3.67 0.80 0.48 1.55 1.01 -1.26 -1.09 120.40 118.21 3kcr s VAL 82 Ca 0.00 -1.38 0.02 0.00 0.00 0.00 0.00 61.98 60.63 3kcr s VAL 82 Cb 0.00 -1.03 -0.01 0.00 0.00 0.00 0.00 36.38 35.34 3kcr s VAL 82 CO 0.00 -0.45 0.08 -0.83 0.00 0.00 0.00 175.10 173.90 3kcr s GLY 83 N -2.01 2.93 0.16 4.51 0.00 0.78 -4.70 107.32 108.99 3kcr s GLY 83 Ca -0.02 -0.59 -0.03 0.00 0.00 0.00 0.00 44.72 44.09 3kcr s GLY 83 CO 0.00 -2.01 0.13 -0.12 0.00 0.00 0.00 173.10 171.10 3kcr s PHE 84 N -3.04 0.88 0.00 1.90 2.19 -1.26 -1.53 117.98 117.11 3kcr s PHE 84 Ca 0.11 -1.20 0.00 0.00 0.33 0.00 0.00 56.93 56.18 3kcr s PHE 84 Cb 0.01 -0.42 0.00 0.00 -1.31 0.00 0.00 43.02 41.30 3kcr s PHE 84 CO 0.08 -0.61 0.00 -2.13 1.83 0.00 0.00 175.22 174.39 3kcr n ARG 85 N -0.18 0.00 -4.17 10.12 3.00 -0.61 -4.77 116.66 120.04 3kcr n ARG 85 Ca -0.03 0.18 -0.11 0.00 -0.00 0.00 0.00 57.85 57.89 3kcr n ARG 85 Cb 0.64 -0.35 -0.10 0.00 0.00 0.00 0.00 32.46 32.65 3kcr n ARG 85 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.63 177.75 3kcr s PHE 86 N 0.00 0.93 0.18 -0.14 5.99 -0.99 -4.80 117.98 119.16 3kcr s PHE 86 Ca 0.00 -1.14 -0.02 0.00 0.00 0.00 0.00 56.93 55.77 3kcr s PHE 86 Cb 0.00 -0.54 0.03 0.00 0.00 0.00 0.00 43.02 42.52 3kcr s PHE 86 CO 0.00 -0.40 0.07 0.39 -0.00 0.00 0.00 175.22 175.28 3kcr n GLU 87 N -0.11 0.13 0.00 10.12 4.71 -1.26 -4.50 120.64 129.73 3kcr n GLU 87 Ca -0.07 -0.12 0.00 0.00 -0.01 0.00 0.00 57.16 56.96 3kcr n GLU 87 Cb 0.63 -0.28 0.00 0.00 -1.01 0.00 0.00 31.44 30.78 3kcr n GLU 87 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 3kcr n ASP 88 N -1.09 -2.77 0.00 1.62 8.00 -1.26 -4.04 116.55 117.01 3kcr n ASP 88 Ca 0.01 0.00 0.15 0.00 0.71 0.00 0.00 54.79 55.66 3kcr n ASP 88 Cb 0.05 0.00 0.80 0.00 -0.02 0.00 0.00 41.12 41.95 3kcr n ASP 88 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3kcr n GLY 89 N 0.00 -1.13 3.92 0.44 0.00 -1.26 -4.65 105.19 102.50 3kcr n GLY 89 Ca 0.00 -0.16 -0.28 0.00 0.00 0.00 0.00 46.02 45.58 3kcr n GLY 89 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kcr s LYS 90 N -2.36 1.70 0.00 1.61 -2.85 -1.26 -5.05 119.74 111.53 3kcr s LYS 90 Ca 0.34 -0.14 0.00 0.00 -1.00 0.00 0.00 55.97 55.17 3kcr s LYS 90 Cb 0.20 -1.99 0.00 0.00 -2.06 0.00 0.00 37.83 33.98 3kcr s LYS 90 CO 0.41 -1.70 0.00 1.63 0.10 0.00 0.00 175.35 175.79 3kcr n LYS 91 N -3.31 0.00 -0.69 1.78 4.76 -1.26 -4.82 118.16 114.61 3kcr n LYS 91 Ca 0.10 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.54 3kcr n LYS 91 Cb 0.60 -0.47 0.00 0.00 -1.84 0.00 0.00 35.03 33.32 3kcr n LYS 91 CO 0.00 0.00 0.00 1.33 -1.37 0.00 0.00 177.40 177.36 3kcr n VAL 92 N -2.86 0.00 -1.05 -0.18 0.24 -1.26 -2.35 118.33 110.87 3kcr n VAL 92 Ca 0.00 0.00 -0.30 0.00 -2.04 0.00 0.00 64.34 62.00 3kcr n VAL 92 Cb 0.42 0.00 0.23 0.00 -1.47 0.00 0.00 33.84 33.02 3kcr n VAL 92 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kcr s ARG 93 N -3.66 -1.08 0.32 7.34 1.70 -1.26 -1.58 118.95 120.73 3kcr s ARG 93 Ca 0.00 0.04 -0.15 0.00 -0.47 0.00 0.00 55.73 55.15 3kcr s ARG 93 Cb 0.00 -1.60 0.03 0.00 -0.57 0.00 0.00 34.95 32.80 3kcr s ARG 93 CO 0.00 -3.64 0.67 -0.59 -1.08 0.00 0.00 175.30 170.66 3kcr s PHE 94 N -2.96 0.20 0.19 5.89 -0.12 -0.58 -4.54 117.98 116.06 3kcr s PHE 94 Ca 0.70 -0.69 0.03 0.00 -0.05 0.00 0.00 56.93 56.91 3kcr s PHE 94 Cb -0.11 0.55 -0.03 0.00 -0.63 0.00 0.00 43.02 42.79 3kcr s PHE 94 CO 0.56 -1.30 0.33 -0.06 -0.05 0.00 0.00 175.22 174.70 3kcr s PHE 95 N -3.22 3.47 -0.01 3.49 0.40 0.34 -0.16 117.98 122.29 3kcr s PHE 95 Ca 0.18 0.10 -0.16 0.00 -0.60 0.00 0.00 56.93 56.45 3kcr s PHE 95 Cb -0.04 -1.66 -0.06 0.00 0.51 0.00 0.00 43.02 41.77 3kcr s PHE 95 CO 0.11 0.46 0.44 0.15 0.70 0.00 0.00 175.22 177.08 3kcr s LYS 96 N -3.53 4.02 0.00 0.44 -0.14 -0.25 -1.59 119.74 118.69 3kcr s LYS 96 Ca 0.35 0.45 0.00 0.00 -1.36 0.00 0.00 55.97 55.41 3kcr s LYS 96 Cb -0.10 -3.26 0.00 0.00 -1.68 0.00 0.00 37.83 32.79 3kcr s LYS 96 CO 0.29 0.60 0.00 0.43 -0.76 0.00 0.00 175.35 175.91 3kcr n SER 97 N 2.11 0.00 0.03 2.83 7.64 -1.26 -4.29 113.62 120.68 3kcr n SER 97 Ca -0.12 0.00 -0.18 0.00 1.01 0.00 0.00 58.87 59.58 3kcr n SER 97 Cb 0.52 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.64 3kcr n SER 97 CO 0.00 0.00 0.00 0.78 -3.01 0.00 0.00 175.04 172.81 3kcr h ASN 98 N 0.00 0.83 -4.97 6.43 4.21 -1.86 -3.48 115.58 116.74 3kcr h ASN 98 Ca 0.00 -0.63 -0.22 0.00 1.21 0.00 0.00 56.30 56.66 3kcr h ASN 98 Cb 0.00 -0.25 0.16 0.00 -1.12 0.00 0.00 38.32 37.10 3kcr h ASN 98 CO 0.00 1.43 -0.68 -1.20 -1.29 0.00 0.00 177.43 175.70 3kcr n SER 99 N -3.85 -4.76 0.00 5.81 7.64 -0.62 -4.91 113.62 112.93 3kcr n SER 99 Ca -0.09 -0.55 0.00 0.00 1.01 0.00 0.00 58.87 59.23 3kcr n SER 99 Cb 0.84 -4.30 0.00 0.00 -1.01 0.00 0.00 64.21 59.74 3kcr n SER 99 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 3kcr n GLU 100 N -3.07 0.00 -0.35 1.43 2.13 -1.23 -4.93 120.64 114.61 3kcr n GLU 100 Ca -0.10 0.00 0.01 0.00 0.66 0.00 0.00 57.16 57.72 3kcr n GLU 100 Cb 0.61 0.00 0.15 0.00 0.27 0.00 0.00 31.44 32.47 3kcr n GLU 100 CO 0.00 0.00 0.00 1.15 -0.41 0.00 0.00 177.13 177.87 3kcr h THR 101 N 0.00 1.12 -0.02 6.31 2.02 -1.90 0.98 112.91 121.42 3kcr h THR 101 Ca 0.00 -0.40 0.00 0.00 0.77 0.00 0.00 66.41 66.78 3kcr h THR 101 Cb 0.00 -0.15 0.00 0.00 -1.74 0.00 0.00 68.15 66.26 3kcr h THR 101 CO 0.00 0.21 0.00 -0.38 0.37 0.00 0.00 175.52 175.72