#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu n SER 2 N 0.00 0.00 -0.60 4.04 3.41 -1.26 -5.00 113.62 114.21 2kpu n SER 2 Ca 0.00 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.53 2kpu n SER 2 Cb 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 63.92 2kpu n SER 2 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kpu n GLN 3 N -0.56 -1.17 -2.81 4.33 1.13 -1.26 -4.94 117.38 112.10 2kpu n GLN 3 Ca 0.00 0.71 -0.43 0.00 -1.94 0.00 0.00 57.00 55.34 2kpu n GLN 3 Cb 0.00 -4.78 -0.03 0.00 0.11 0.00 0.00 30.24 25.54 2kpu n GLN 3 CO 0.00 0.00 0.00 0.99 -1.44 0.00 0.00 177.06 176.61 2kpu s THR 4 N -1.98 4.46 0.00 5.09 2.01 -1.26 -4.85 115.64 119.11 2kpu s THR 4 Ca 0.00 -1.28 -0.25 0.00 0.31 0.00 0.00 61.69 60.47 2kpu s THR 4 Cb 0.00 -4.87 -0.16 0.00 0.01 0.00 0.00 72.50 67.49 2kpu s THR 4 CO 0.00 -1.64 1.15 -0.07 -0.69 0.00 0.00 174.62 173.36 2kpu h LEU 5 N 11.19 -0.45 -9.12 4.42 3.38 -2.03 -3.41 115.31 119.31 2kpu h LEU 5 Ca 0.16 -0.13 -0.59 0.00 0.09 0.00 0.00 57.88 57.41 2kpu h LEU 5 Cb 1.02 0.12 -0.08 0.00 0.09 0.00 0.00 40.66 41.81 2kpu h LEU 5 CO 1.21 -0.06 0.39 1.51 0.09 0.00 0.00 178.44 181.58 2kpu s ASP 6 N -4.96 6.89 0.00 -0.43 -4.77 -1.26 -4.92 116.67 107.22 2kpu s ASP 6 Ca -0.14 1.10 0.26 0.00 -3.30 0.00 0.00 52.55 50.47 2kpu s ASP 6 Cb 0.02 -2.44 0.71 0.00 -1.09 0.00 0.00 42.92 40.12 2kpu s ASP 6 CO 0.49 -0.42 1.54 0.54 0.70 0.00 0.00 175.17 178.02 2kpu n ARG 7 N 5.46 1.10 -3.54 2.11 1.74 -1.26 -3.87 116.66 118.41 2kpu n ARG 7 Ca 0.04 -0.70 -0.27 0.00 -0.77 0.00 0.00 57.85 56.16 2kpu n ARG 7 Cb 0.48 -1.49 -0.10 0.00 -1.02 0.00 0.00 32.46 30.34 2kpu n ARG 7 CO 0.00 0.00 0.00 -0.40 -1.52 0.00 0.00 177.63 175.71 2kpu n ASP 8 N -0.34 2.09 -4.85 0.55 5.75 -1.26 -2.32 116.55 116.17 2kpu n ASP 8 Ca 0.13 -3.03 -0.32 0.00 -0.01 0.00 0.00 54.79 51.56 2kpu n ASP 8 Cb 0.37 -0.67 -0.05 0.00 -1.03 0.00 0.00 41.12 39.74 2kpu n ASP 8 CO 0.00 0.00 0.00 -2.16 -0.11 0.00 0.00 177.20 174.93 2kpu s PRO 9 N -1.43 3.98 -0.43 0.11 0.05 -0.99 -4.66 135.00 131.63 2kpu s PRO 9 Ca 0.33 0.73 -0.18 0.00 0.05 0.00 0.00 61.00 61.93 2kpu s PRO 9 Cb 0.07 -2.34 0.02 0.00 0.05 0.00 0.00 34.50 32.30 2kpu s PRO 9 CO -0.12 0.03 0.50 0.99 0.05 0.00 0.00 177.00 178.46 2kpu s THR 10 N -2.18 5.01 0.07 1.26 2.01 -1.26 0.06 115.64 120.61 2kpu s THR 10 Ca 0.55 -0.22 -0.22 0.00 0.31 0.00 0.00 61.69 62.11 2kpu s THR 10 Cb -0.10 -4.10 -0.06 0.00 0.01 0.00 0.00 72.50 68.25 2kpu s THR 10 CO 0.21 -0.49 0.65 -0.76 -0.69 0.00 0.00 174.62 173.54 2kpu s LEU 11 N 2.34 4.50 -0.63 4.42 1.43 0.17 -4.79 118.68 126.13 2kpu s LEU 11 Ca 0.15 1.35 -0.13 0.00 -1.03 0.00 0.00 54.13 54.47 2kpu s LEU 11 Cb -0.16 -3.03 0.16 0.00 0.03 0.00 0.00 46.19 43.18 2kpu s LEU 11 CO 0.15 0.18 0.55 -0.89 0.23 0.00 0.00 176.35 176.58 2kpu s THR 12 N -0.74 4.99 -0.27 5.49 2.01 -1.26 -0.85 115.64 125.01 2kpu s THR 12 Ca 0.32 -2.03 -0.10 0.00 0.31 0.00 0.00 61.69 60.20 2kpu s THR 12 Cb -0.20 -4.18 -0.04 0.00 0.01 0.00 0.00 72.50 68.09 2kpu s THR 12 CO 0.21 -0.90 0.16 -0.76 -0.69 0.00 0.00 174.62 172.63 2kpu s LEU 13 N 0.91 3.86 0.38 4.42 1.43 0.79 -4.83 118.68 125.64 2kpu s LEU 13 Ca 0.10 -0.06 -0.28 0.00 -1.03 0.00 0.00 54.13 52.86 2kpu s LEU 13 Cb -0.22 -2.06 -0.10 0.00 0.03 0.00 0.00 46.19 43.84 2kpu s LEU 13 CO -0.02 -0.04 1.39 -0.44 0.23 0.00 0.00 176.35 177.47 2kpu s SER 14 N 1.70 6.41 -0.17 2.29 0.01 -1.26 0.29 113.70 122.97 2kpu s SER 14 Ca 0.07 2.86 -0.26 0.00 1.31 0.00 0.00 55.95 59.93 2kpu s SER 14 Cb -0.16 -2.66 -0.01 0.00 0.21 0.00 0.00 66.02 63.40 2kpu s SER 14 CO 0.09 -0.81 0.85 -0.22 0.41 0.00 0.00 173.24 173.56 2kpu s LEU 15 N -2.14 4.17 0.03 2.44 2.96 0.33 -1.52 118.68 124.95 2kpu s LEU 15 Ca 0.53 1.20 0.03 0.00 -0.22 0.00 0.00 54.13 55.68 2kpu s LEU 15 Cb -0.43 -3.26 -0.04 0.00 0.50 0.00 0.00 46.19 42.97 2kpu s LEU 15 CO 0.57 -0.41 -0.04 0.27 -1.32 0.00 0.00 176.35 175.42 2kpu s ILE 16 N 2.18 3.84 -0.90 6.68 -4.36 0.63 -4.69 121.20 124.58 2kpu s ILE 16 Ca 0.39 -0.82 -0.25 0.00 -0.26 0.00 0.00 60.65 59.71 2kpu s ILE 16 Cb -0.17 -2.73 0.04 0.00 1.25 0.00 0.00 42.46 40.86 2kpu s ILE 16 CO 0.12 0.30 1.40 0.00 0.24 0.00 0.00 174.94 177.00 2kpu s ALA 17 N -1.11 2.69 -0.15 2.27 0.00 -1.26 -2.54 121.76 121.66 2kpu s ALA 17 Ca 0.20 -1.86 -0.13 0.00 0.00 0.00 0.00 51.96 50.17 2kpu s ALA 17 Cb -0.11 -4.42 -0.05 0.00 0.00 0.00 0.00 23.12 18.54 2kpu s ALA 17 CO 0.11 -3.52 0.29 0.21 0.00 0.00 0.00 175.76 172.85 2kpu s LYS 18 N 5.36 4.17 -1.42 0.00 2.20 -0.84 -4.33 119.74 124.89 2kpu s LYS 18 Ca 0.43 0.10 -0.09 0.00 -0.36 0.00 0.00 55.97 56.04 2kpu s LYS 18 Cb -0.04 -3.39 0.02 0.00 -1.51 0.00 0.00 37.83 32.91 2kpu s LYS 18 CO 0.01 0.31 1.06 -1.71 -0.36 0.00 0.00 175.35 174.65 2kpu n ASN 19 N 3.33 -6.06 -4.67 1.43 5.15 -1.26 -2.11 115.26 111.08 2kpu n ASN 19 Ca -0.13 -0.54 -0.40 0.00 -0.60 0.00 0.00 54.58 52.91 2kpu n ASN 19 Cb 0.52 -4.79 -0.06 0.00 -0.53 0.00 0.00 39.78 34.92 2kpu n ASN 19 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 2kpu s THR 20 N -3.29 5.02 1.21 -0.44 2.01 -1.26 -3.78 115.64 115.11 2kpu s THR 20 Ca 0.56 1.24 -0.18 0.00 0.31 0.00 0.00 61.69 63.62 2kpu s THR 20 Cb -0.25 -3.97 0.28 0.00 0.01 0.00 0.00 72.50 68.58 2kpu s THR 20 CO 0.69 0.14 1.07 -2.84 -0.69 0.00 0.00 174.62 172.98 2kpu s PRO 21 N 1.69 -1.24 0.00 4.92 0.02 -1.26 -4.97 135.00 134.17 2kpu s PRO 21 Ca 0.31 0.15 0.24 0.00 0.02 0.00 0.00 61.00 61.72 2kpu s PRO 21 Cb -0.16 -1.58 0.36 0.00 0.02 0.00 0.00 34.50 33.15 2kpu s PRO 21 CO 0.12 -3.77 1.32 0.00 -0.33 0.00 0.00 177.00 174.34 2kpu n ALA 22 N -4.84 3.54 0.07 -1.55 0.00 -1.26 -3.94 120.51 112.54 2kpu n ALA 22 Ca 0.11 -0.49 0.04 0.00 0.00 0.00 0.00 53.44 53.10 2kpu n ALA 22 Cb 0.59 -0.99 -0.04 0.00 0.00 0.00 0.00 19.45 19.01 2kpu n ALA 22 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 2kpu h ASN 23 N 1.14 0.00 -3.65 0.00 2.35 -1.93 -3.39 115.58 110.10 2kpu h ASN 23 Ca 0.00 0.00 -0.68 0.00 -0.55 0.00 0.00 56.30 55.07 2kpu h ASN 23 Cb 0.57 0.00 -0.32 0.00 0.05 0.00 0.00 38.32 38.62 2kpu h ASN 23 CO 0.00 0.36 -0.72 -0.94 -1.65 0.00 0.00 177.43 174.48 2kpu s SER 24 N -5.74 4.64 -0.15 5.81 1.04 -1.25 -0.96 113.70 117.10 2kpu s SER 24 Ca -0.01 -1.08 -0.05 0.00 0.48 0.00 0.00 55.95 55.29 2kpu s SER 24 Cb 0.09 -1.70 -0.04 0.00 0.10 0.00 0.00 66.02 64.48 2kpu s SER 24 CO 0.79 -0.20 0.03 -0.32 0.98 0.00 0.00 173.24 174.52 2kpu s MET 25 N 1.29 3.65 -0.26 4.02 1.75 0.15 -4.60 119.30 125.30 2kpu s MET 25 Ca -0.03 -0.39 -0.28 0.00 -1.25 0.00 0.00 55.69 53.74 2kpu s MET 25 Cb -0.18 -3.04 0.01 0.00 2.84 0.00 0.00 34.83 34.46 2kpu s MET 25 CO -0.02 0.39 1.00 0.42 -0.65 0.00 0.00 175.02 176.15 2kpu s ILE 26 N 0.01 4.67 -0.07 10.11 1.01 -1.26 0.13 121.20 135.80 2kpu s ILE 26 Ca 0.04 1.81 -0.23 0.00 0.00 0.00 0.00 60.65 62.27 2kpu s ILE 26 Cb -0.13 -4.30 -0.19 0.00 0.01 0.00 0.00 42.46 37.86 2kpu s ILE 26 CO 0.02 -0.25 0.90 0.24 0.00 0.00 0.00 174.94 175.85 2kpu h MET 27 N 7.72 -0.10 -6.36 2.79 2.86 -1.11 -3.42 114.93 117.31 2kpu h MET 27 Ca -0.20 0.01 -0.57 0.00 -2.06 0.00 0.00 59.70 56.87 2kpu h MET 27 Cb 1.07 0.02 -0.04 0.00 0.06 0.00 0.00 31.60 32.71 2kpu h MET 27 CO 0.97 0.47 1.20 0.99 1.06 0.00 0.00 176.91 181.60 2kpu s THR 28 N -3.24 3.62 0.25 2.22 2.01 -1.26 -4.96 115.64 114.28 2kpu s THR 28 Ca -0.14 0.63 -0.30 0.00 0.31 0.00 0.00 61.69 62.18 2kpu s THR 28 Cb -0.00 -3.82 -0.11 0.00 0.01 0.00 0.00 72.50 68.58 2kpu s THR 28 CO 0.55 -0.52 1.53 -0.54 -0.69 0.00 0.00 174.62 174.96 2kpu s LYS 29 N 5.38 4.20 0.08 4.92 1.02 -1.26 -4.88 119.74 129.20 2kpu s LYS 29 Ca 0.74 2.42 -0.31 0.00 0.02 0.00 0.00 55.97 58.84 2kpu s LYS 29 Cb -0.20 -3.09 -0.07 0.00 -0.52 0.00 0.00 37.83 33.96 2kpu s LYS 29 CO 0.33 -0.54 1.31 -0.51 -0.92 0.00 0.00 175.35 175.02 2kpu s LEU 30 N -0.08 4.36 0.00 3.17 1.43 -1.26 -5.04 118.68 121.26 2kpu s LEU 30 Ca 0.63 2.16 -0.00 0.00 -1.03 0.00 0.00 54.13 55.89 2kpu s LEU 30 Cb -0.45 -3.58 0.01 0.00 0.03 0.00 0.00 46.19 42.21 2kpu s LEU 30 CO 0.42 -0.58 0.09 -0.81 0.23 0.00 0.00 176.35 175.70 2kpu n PRO 31 N 4.11 0.55 -4.21 1.29 -0.04 -1.26 -4.77 135.00 130.67 2kpu n PRO 31 Ca 0.11 -0.25 -0.35 0.00 -0.04 0.00 0.00 63.50 62.97 2kpu n PRO 31 Cb 0.44 -0.06 -0.09 0.00 -0.04 0.00 0.00 33.50 33.75 2kpu n PRO 31 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 2kpu s SER 32 N -1.37 5.44 0.23 3.54 0.01 -1.26 -0.52 113.70 119.76 2kpu s SER 32 Ca 0.06 0.13 -0.18 0.00 1.31 0.00 0.00 55.95 57.27 2kpu s SER 32 Cb -0.00 -1.74 -0.08 0.00 0.21 0.00 0.00 66.02 64.41 2kpu s SER 32 CO 0.04 0.29 0.70 0.68 0.41 0.00 0.00 173.24 175.37 2kpu s VAL 33 N -0.36 4.62 -0.41 3.43 -7.23 0.14 -4.80 120.40 115.79 2kpu s VAL 33 Ca 0.08 1.19 -0.05 0.00 -1.81 0.00 0.00 61.98 61.39 2kpu s VAL 33 Cb -0.12 -3.81 0.10 0.00 0.56 0.00 0.00 36.38 33.11 2kpu s VAL 33 CO 0.02 0.16 0.21 -0.13 -0.31 0.00 0.00 175.10 175.06 2kpu s ARG 34 N -2.09 2.19 -0.09 4.82 0.52 -0.32 -0.14 118.95 123.84 2kpu s ARG 34 Ca 0.44 -1.71 -0.00 0.00 -0.52 0.00 0.00 55.73 53.93 2kpu s ARG 34 Cb -0.16 -3.62 -0.03 0.00 0.52 0.00 0.00 34.95 31.66 2kpu s ARG 34 CO 0.20 -1.03 -0.07 0.14 0.02 0.00 0.00 175.30 174.56 2kpu s VAL 35 N 1.22 3.65 -0.07 3.52 -7.23 -0.03 -3.58 120.40 117.88 2kpu s VAL 35 Ca 0.06 -0.48 -0.24 0.00 -1.81 0.00 0.00 61.98 59.50 2kpu s VAL 35 Cb -0.23 -2.51 -0.03 0.00 0.56 0.00 0.00 36.38 34.16 2kpu s VAL 35 CO -0.03 0.57 0.73 -0.75 -0.31 0.00 0.00 175.10 175.32 2kpu s LYS 36 N -0.46 4.44 0.41 4.82 2.20 -0.57 0.44 119.74 131.02 2kpu s LYS 36 Ca 0.07 0.93 0.03 0.00 -0.36 0.00 0.00 55.97 56.65 2kpu s LYS 36 Cb -0.12 -3.45 -0.04 0.00 -1.51 0.00 0.00 37.83 32.71 2kpu s LYS 36 CO 0.02 0.03 0.07 0.95 -0.36 0.00 0.00 175.35 176.07 2kpu s THR 37 N 0.88 1.01 -0.01 3.43 -4.23 0.11 0.38 115.64 117.21 2kpu s THR 37 Ca 0.39 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.90 2kpu s THR 37 Cb -0.18 -2.48 0.01 0.00 1.34 0.00 0.00 72.50 71.18 2kpu s THR 37 CO 0.19 0.00 -0.01 -1.61 -0.54 0.00 0.00 174.62 172.65 2kpu s GLU 38 N -3.80 0.10 0.00 3.99 2.02 0.10 -2.35 118.70 118.77 2kpu s GLU 38 Ca 0.24 0.00 0.00 0.00 0.02 0.00 0.00 54.97 55.23 2kpu s GLU 38 Cb 0.05 -0.15 0.00 0.00 0.10 0.00 0.00 34.13 34.12 2kpu s GLU 38 CO 0.13 -0.02 0.00 0.41 0.02 0.00 0.00 175.26 175.80 2kpu n GLY 39 N 3.31 0.69 3.23 -1.39 0.00 -0.98 -1.37 105.19 108.68 2kpu n GLY 39 Ca -0.16 -2.21 -0.33 0.00 0.00 0.00 0.00 46.02 43.32 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kpu s TYR 40 N -0.79 2.70 -0.48 1.61 2.02 -1.26 -4.81 117.35 116.34 2kpu s TYR 40 Ca 0.00 -1.11 0.08 0.00 -0.37 0.00 0.00 57.07 55.67 2kpu s TYR 40 Cb 0.00 -1.82 0.32 0.00 -0.40 0.00 0.00 41.96 40.06 2kpu s TYR 40 CO 0.00 -0.49 0.78 0.27 -1.57 0.00 0.00 175.55 174.54 2kpu n ASN 41 N 3.90 2.39 0.19 2.29 0.23 -1.26 -4.92 115.26 118.08 2kpu n ASN 41 Ca -0.19 -3.26 0.03 0.00 -0.53 0.00 0.00 54.58 50.63 2kpu n ASN 41 Cb 0.52 -0.61 0.36 0.00 -2.08 0.00 0.00 39.78 37.97 2kpu n ASN 41 CO 0.00 0.00 0.00 1.55 -0.93 0.00 0.00 177.26 177.88 2kpu h PRO 42 N 3.28 0.00 -0.01 -0.53 0.13 -1.95 -2.30 132.00 130.62 2kpu h PRO 42 Ca 0.12 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.25 2kpu h PRO 42 Cb 0.75 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.88 2kpu h PRO 42 CO 0.65 0.37 -0.07 -1.13 -0.23 0.00 0.00 178.00 177.59 2kpu n SER 43 N -4.08 1.53 -4.44 1.44 3.41 -1.26 -4.83 113.62 105.40 2kpu n SER 43 Ca -0.02 -1.41 -0.34 0.00 -0.26 0.00 0.00 58.87 56.84 2kpu n SER 43 Cb 0.41 0.04 -0.13 0.00 -0.26 0.00 0.00 64.21 64.27 2kpu n SER 43 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2kpu s ILE 44 N -2.12 3.73 -0.44 -1.33 1.01 -0.87 -5.07 121.20 116.11 2kpu s ILE 44 Ca 0.34 -0.40 -0.25 0.00 0.00 0.00 0.00 60.65 60.33 2kpu s ILE 44 Cb 0.20 -2.65 0.02 0.00 0.01 0.00 0.00 42.46 40.05 2kpu s ILE 44 CO 0.38 0.46 0.90 0.21 0.00 0.00 0.00 174.94 176.89 2kpu s ASN 45 N 0.75 6.51 0.56 3.58 2.47 -1.26 -4.91 114.94 122.64 2kpu s ASN 45 Ca -0.02 0.16 0.24 0.00 0.42 0.00 0.00 52.86 53.67 2kpu s ASN 45 Cb -0.14 -2.44 1.58 0.00 -1.45 0.00 0.00 41.25 38.80 2kpu s ASN 45 CO 0.02 -0.98 2.21 0.58 -3.72 0.00 0.00 177.10 175.20 2kpu h VAL 46 N 6.01 0.73 0.00 -5.21 2.07 -1.92 -0.99 116.25 116.94 2kpu h VAL 46 Ca -0.24 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.19 2kpu h VAL 46 Cb 1.08 1.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.83 2kpu h VAL 46 CO 1.00 0.00 -0.44 -1.13 0.02 0.00 0.00 177.57 177.02 2kpu h ASN 47 N 0.00 0.00 0.53 0.57 -1.24 -1.91 -2.66 115.58 110.87 2kpu h ASN 47 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.01 2kpu h ASN 47 Cb 0.01 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.06 2kpu h ASN 47 CO -0.00 0.44 -0.69 -0.62 -1.29 0.00 0.00 177.43 175.27 2kpu n GLU 48 N -3.73 0.13 -2.56 6.67 1.02 -0.42 -4.75 120.64 117.00 2kpu n GLU 48 Ca -0.01 0.02 -0.42 0.00 -0.02 0.00 0.00 57.16 56.73 2kpu n GLU 48 Cb 0.51 -1.56 -0.03 0.00 -0.02 0.00 0.00 31.44 30.34 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2kpu s LEU 49 N -3.49 4.36 0.18 -4.62 1.43 -0.94 -5.04 118.68 110.56 2kpu s LEU 49 Ca 0.08 1.83 0.04 0.00 -1.03 0.00 0.00 54.13 55.05 2kpu s LEU 49 Cb 0.16 -3.57 -0.05 0.00 0.03 0.00 0.00 46.19 42.76 2kpu s LEU 49 CO 0.74 -0.38 -0.06 -0.36 0.23 0.00 0.00 176.35 176.53 2kpu s PHE 50 N 1.10 1.35 -0.17 0.29 0.08 -1.26 -4.44 117.98 114.93 2kpu s PHE 50 Ca 0.55 -0.85 -0.04 0.00 0.12 0.00 0.00 56.93 56.72 2kpu s PHE 50 Cb -0.25 -0.73 -0.02 0.00 -0.57 0.00 0.00 43.02 41.44 2kpu s PHE 50 CO 0.28 0.00 -0.04 0.00 -0.10 0.00 0.00 175.22 175.36 2kpu s ALA 51 N -3.40 2.95 0.03 5.36 0.00 -0.57 -2.52 121.76 123.60 2kpu s ALA 51 Ca 0.21 -0.90 0.08 0.00 0.00 0.00 0.00 51.96 51.35 2kpu s ALA 51 Cb 0.04 -1.58 -0.02 0.00 0.00 0.00 0.00 23.12 21.56 2kpu s ALA 51 CO 0.04 0.08 -0.22 1.52 0.00 0.00 0.00 175.76 177.18 2kpu s TYR 52 N 0.60 1.92 -0.13 0.00 1.13 0.69 -0.27 117.35 121.29 2kpu s TYR 52 Ca -0.03 -0.38 -0.01 0.00 -1.41 0.00 0.00 57.07 55.25 2kpu s TYR 52 Cb -0.14 -1.16 -0.02 0.00 -1.10 0.00 0.00 41.96 39.54 2kpu s TYR 52 CO 0.02 0.08 -0.10 0.14 -2.51 0.00 0.00 175.55 173.18 2kpu s VAL 53 N -0.75 3.33 -0.34 -3.49 -7.23 -1.05 -1.25 120.40 109.61 2kpu s VAL 53 Ca 0.08 -0.57 -0.15 0.00 -1.81 0.00 0.00 61.98 59.53 2kpu s VAL 53 Cb -0.09 -2.40 -0.02 0.00 0.56 0.00 0.00 36.38 34.43 2kpu s VAL 53 CO 0.01 0.53 0.34 -0.62 -0.31 0.00 0.00 175.10 175.05 2kpu s ASP 54 N 0.18 6.16 -0.77 4.85 2.15 -1.26 -1.99 116.67 125.99 2kpu s ASP 54 Ca -0.06 -0.22 0.00 0.00 0.43 0.00 0.00 52.55 52.70 2kpu s ASP 54 Cb -0.15 -2.19 0.36 0.00 -0.30 0.00 0.00 42.92 40.65 2kpu s ASP 54 CO 0.04 -0.31 1.73 0.18 -0.17 0.00 0.00 175.17 176.65 2kpu n LEU 55 N 5.33 6.71 -0.11 -1.34 4.77 -0.89 -4.68 117.00 126.79 2kpu n LEU 55 Ca -0.10 -5.05 -0.06 0.00 -0.03 0.00 0.00 56.01 50.77 2kpu n LEU 55 Cb 0.50 -0.92 0.02 0.00 -2.33 0.00 0.00 43.42 40.68 2kpu n LEU 55 CO 0.39 1.94 0.96 0.28 -1.33 0.00 0.00 177.39 179.63 2kpu h SER 56 N 3.08 0.19 -2.60 -1.43 0.02 -1.85 -3.35 113.55 107.61 2kpu h SER 56 Ca 0.48 0.03 -0.61 0.00 -0.84 0.00 0.00 61.79 60.86 2kpu h SER 56 Cb 0.29 0.00 -0.13 0.00 0.14 0.00 0.00 62.40 62.71 2kpu h SER 56 CO 1.24 0.15 0.67 -0.83 -1.14 0.00 0.00 176.83 176.91 2kpu s GLY 57 N -2.69 1.25 -1.00 -3.77 0.00 -1.26 -4.95 107.32 94.90 2kpu s GLY 57 Ca -0.13 -1.72 -0.23 0.00 0.00 0.00 0.00 44.72 42.64 2kpu s GLY 57 CO 0.71 2.20 1.80 -1.35 0.00 0.00 0.00 173.10 176.47 2kpu s SER 58 N 3.68 5.60 -0.39 1.64 1.04 -1.25 -4.94 113.70 119.08 2kpu s SER 58 Ca 0.25 -1.16 -0.12 0.00 0.48 0.00 0.00 55.95 55.40 2kpu s SER 58 Cb -0.15 -2.57 0.02 0.00 0.10 0.00 0.00 66.02 63.43 2kpu s SER 58 CO 0.12 -2.36 0.24 -1.61 0.98 0.00 0.00 173.24 170.61 2kpu s GLU 59 N 6.19 2.89 0.36 4.02 2.02 -1.26 -4.94 118.70 127.98 2kpu s GLU 59 Ca 0.62 -1.05 -0.27 0.00 0.02 0.00 0.00 54.97 54.29 2kpu s GLU 59 Cb -0.03 -3.82 -0.10 0.00 0.10 0.00 0.00 34.13 30.28 2kpu s GLU 59 CO -0.00 -0.71 1.29 -1.25 0.02 0.00 0.00 175.26 174.60 2kpu s PRO 60 N 1.60 4.19 0.00 0.39 0.04 -1.26 -4.42 135.00 135.54 2kpu s PRO 60 Ca 0.03 2.15 0.00 0.00 0.04 0.00 0.00 61.00 63.22 2kpu s PRO 60 Cb -0.19 -2.92 0.00 0.00 0.04 0.00 0.00 34.50 31.43 2kpu s PRO 60 CO 0.08 -0.30 0.00 0.41 0.04 0.00 0.00 177.00 177.23 2kpu n GLY 61 N 0.74 -1.33 3.48 0.56 0.00 0.59 -4.84 105.19 104.38 2kpu n GLY 61 Ca 0.02 -2.16 -0.43 0.00 0.00 0.00 0.00 46.02 43.44 2kpu n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kpu s GLU 62 N -0.22 3.64 0.05 1.61 8.01 -1.26 -0.83 118.70 129.69 2kpu s GLU 62 Ca 0.00 -1.70 0.02 0.00 0.01 0.00 0.00 54.97 53.30 2kpu s GLU 62 Cb 0.00 -5.03 -0.04 0.00 -4.31 0.00 0.00 34.13 24.75 2kpu s GLU 62 CO 0.00 -1.87 0.08 -1.01 0.01 0.00 0.00 175.26 172.47 2kpu s HIS 63 N 3.09 3.23 -0.22 1.61 3.76 -0.44 -4.84 115.29 121.49 2kpu s HIS 63 Ca 0.36 0.13 -0.18 0.00 -0.15 0.00 0.00 55.06 55.22 2kpu s HIS 63 Cb -0.04 -1.67 -0.03 0.00 1.11 0.00 0.00 32.58 31.96 2kpu s HIS 63 CO -0.09 0.53 0.51 -0.51 -0.85 0.00 0.00 174.74 174.33 2kpu s ASP 64 N -2.16 6.50 0.09 1.40 1.01 -1.26 -0.03 116.67 122.23 2kpu s ASP 64 Ca 0.27 0.60 0.10 0.00 0.71 0.00 0.00 52.55 54.23 2kpu s ASP 64 Cb -0.12 -2.28 -0.04 0.00 1.01 0.00 0.00 42.92 41.49 2kpu s ASP 64 CO 0.19 -0.21 -0.24 -0.31 0.21 0.00 0.00 175.17 174.81 2kpu s TYR 65 N 1.85 2.38 -0.11 4.23 2.02 0.52 -4.93 117.35 123.32 2kpu s TYR 65 Ca 0.22 -0.35 -0.16 0.00 -0.37 0.00 0.00 57.07 56.41 2kpu s TYR 65 Cb -0.15 -1.34 -0.05 0.00 -0.40 0.00 0.00 41.96 40.02 2kpu s TYR 65 CO 0.09 0.27 0.39 -1.21 -1.57 0.00 0.00 175.55 173.53 2kpu s GLU 66 N -1.75 4.21 -0.48 -0.62 2.02 -1.26 -0.34 118.70 120.49 2kpu s GLU 66 Ca 0.14 0.31 -0.28 0.00 0.02 0.00 0.00 54.97 55.16 2kpu s GLU 66 Cb -0.10 -3.39 0.00 0.00 0.10 0.00 0.00 34.13 30.74 2kpu s GLU 66 CO 0.05 0.30 1.56 0.08 0.02 0.00 0.00 175.26 177.28 2kpu s VAL 67 N 0.20 3.69 -0.47 2.63 1.01 0.63 -4.66 120.40 123.44 2kpu s VAL 67 Ca 0.22 0.64 -0.24 0.00 0.00 0.00 0.00 61.98 62.60 2kpu s VAL 67 Cb -0.15 -4.13 0.03 0.00 0.00 0.00 0.00 36.38 32.13 2kpu s VAL 67 CO 0.08 -0.85 0.86 -0.54 0.00 0.00 0.00 175.10 174.65 2kpu s LYS 68 N 5.59 3.44 -0.19 2.72 1.02 -0.38 -4.92 119.74 127.02 2kpu s LYS 68 Ca 0.63 -0.03 -0.23 0.00 0.02 0.00 0.00 55.97 56.36 2kpu s LYS 68 Cb -0.14 -3.95 -0.02 0.00 -0.52 0.00 0.00 37.83 33.20 2kpu s LYS 68 CO 0.28 -1.20 0.73 0.08 -0.92 0.00 0.00 175.35 174.32 2kpu s VAL 69 N 3.54 4.94 -0.01 3.17 1.01 -1.26 -0.22 120.40 131.57 2kpu s VAL 69 Ca 0.33 1.41 -0.30 0.00 0.00 0.00 0.00 61.98 63.42 2kpu s VAL 69 Cb -0.11 -4.04 -0.08 0.00 0.00 0.00 0.00 36.38 32.15 2kpu s VAL 69 CO 0.24 0.06 1.87 -0.70 0.00 0.00 0.00 175.10 176.57 2kpu s GLU 70 N 2.09 4.11 -0.27 2.72 2.12 -1.05 -4.85 118.70 123.57 2kpu s GLU 70 Ca 0.33 2.44 -0.31 0.00 0.36 0.00 0.00 54.97 57.80 2kpu s GLU 70 Cb -0.16 -4.11 -0.07 0.00 0.26 0.00 0.00 34.13 30.04 2kpu s GLU 70 CO 0.11 -0.97 2.21 -0.35 -0.54 0.00 0.00 175.26 175.72 2kpu n PRO 71 N 7.46 1.62 -2.75 4.30 -0.04 -1.26 -4.89 135.00 139.45 2kpu n PRO 71 Ca 0.19 0.44 -0.43 0.00 -0.04 0.00 0.00 63.50 63.67 2kpu n PRO 71 Cb 0.42 -2.95 -0.03 0.00 -0.04 0.00 0.00 33.50 30.90 2kpu n PRO 71 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 2kpu s ILE 72 N 7.98 4.53 0.35 0.52 1.01 -1.26 -5.02 121.20 129.31 2kpu s ILE 72 Ca 1.04 1.33 -0.28 0.00 0.00 0.00 0.00 60.65 62.74 2kpu s ILE 72 Cb -0.53 -4.38 -0.10 0.00 0.01 0.00 0.00 42.46 37.46 2kpu s ILE 72 CO 0.40 -0.56 1.29 -2.16 0.00 0.00 0.00 174.94 173.91 2kpu s PRO 73 N 3.60 4.28 0.00 2.79 0.04 -1.26 -2.74 135.00 141.71 2kpu s PRO 73 Ca 0.41 2.16 0.00 0.00 0.04 0.00 0.00 61.00 63.61 2kpu s PRO 73 Cb -0.12 -2.99 0.00 0.00 0.04 0.00 0.00 34.50 31.43 2kpu s PRO 73 CO 0.19 -0.23 0.00 -1.71 0.04 0.00 0.00 177.00 175.29 2kpu n ASN 74 N 0.64 0.00 -4.44 6.66 5.15 -1.26 -4.98 115.26 117.03 2kpu n ASN 74 Ca 0.01 0.00 -0.31 0.00 -0.60 0.00 0.00 54.58 53.68 2kpu n ASN 74 Cb 0.43 -0.41 -0.13 0.00 -0.53 0.00 0.00 39.78 39.14 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 2kpu s ILE 75 N -3.22 2.71 -0.12 -1.44 -1.09 -1.11 -4.79 121.20 112.14 2kpu s ILE 75 Ca 0.00 -1.20 -0.09 0.00 -2.23 0.00 0.00 60.65 57.13 2kpu s ILE 75 Cb 0.00 -2.13 -0.04 0.00 -1.58 0.00 0.00 42.46 38.71 2kpu s ILE 75 CO 0.00 0.35 0.18 -0.75 -1.23 0.00 0.00 174.94 173.49 2kpu s LYS 76 N -1.39 3.70 -0.15 2.79 2.20 -0.47 -4.79 119.74 121.63 2kpu s LYS 76 Ca 0.14 -0.06 -0.06 0.00 -0.36 0.00 0.00 55.97 55.63 2kpu s LYS 76 Cb -0.10 -3.25 -0.04 0.00 -1.51 0.00 0.00 37.83 32.92 2kpu s LYS 76 CO 0.05 0.64 0.05 -1.50 -0.36 0.00 0.00 175.35 174.22 2kpu s ILE 77 N -0.66 4.66 -0.10 5.43 2.07 -1.26 0.03 121.20 131.36 2kpu s ILE 77 Ca 0.15 -0.09 -0.10 0.00 -1.41 0.00 0.00 60.65 59.19 2kpu s ILE 77 Cb -0.12 -3.05 -0.03 0.00 0.13 0.00 0.00 42.46 39.38 2kpu s ILE 77 CO 0.04 0.52 -0.20 0.52 -1.91 0.00 0.00 174.94 173.91 2kpu n VAL 78 N 2.98 0.97 -4.16 4.00 0.31 0.16 -4.94 118.33 117.65 2kpu n VAL 78 Ca -0.18 0.26 -0.15 0.00 -0.01 0.00 0.00 64.34 64.26 2kpu n VAL 78 Cb 0.53 -1.98 -0.13 0.00 -0.91 0.00 0.00 33.84 31.35 2kpu n VAL 78 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 2kpu s GLU 79 N -2.19 0.50 -0.16 5.55 2.12 -1.02 -4.97 118.70 118.53 2kpu s GLU 79 Ca -0.17 -0.39 -0.02 0.00 0.36 0.00 0.00 54.97 54.75 2kpu s GLU 79 Cb 0.02 -0.43 -0.02 0.00 0.26 0.00 0.00 34.13 33.97 2kpu s GLU 79 CO 0.25 0.11 -0.08 0.42 -0.54 0.00 0.00 175.26 175.41 2kpu s ILE 80 N -0.53 3.33 -0.17 -3.70 1.01 -1.26 -1.51 121.20 118.37 2kpu s ILE 80 Ca -0.01 -0.54 -0.04 0.00 0.00 0.00 0.00 60.65 60.05 2kpu s ILE 80 Cb -0.05 -2.45 0.08 0.00 0.01 0.00 0.00 42.46 40.06 2kpu s ILE 80 CO 0.00 0.49 0.25 -0.44 0.00 0.00 0.00 174.94 175.24 2kpu s SER 81 N 0.68 0.83 0.79 3.58 0.01 -1.23 -4.10 113.70 114.25 2kpu s SER 81 Ca -0.04 0.16 -0.10 0.00 1.31 0.00 0.00 55.95 57.28 2kpu s SER 81 Cb -0.15 0.58 0.10 0.00 0.21 0.00 0.00 66.02 66.76 2kpu s SER 81 CO 0.02 -0.29 1.13 -2.16 0.41 0.00 0.00 173.24 172.36 2kpu s PRO 82 N 2.38 1.75 -0.27 12.44 0.05 -1.26 -1.17 135.00 148.93 2kpu s PRO 82 Ca 0.05 -0.25 -0.07 0.00 0.05 0.00 0.00 61.00 60.79 2kpu s PRO 82 Cb -0.14 -2.05 -0.15 0.00 0.05 0.00 0.00 34.50 32.22 2kpu s PRO 82 CO -0.11 -1.62 -0.27 0.54 0.05 0.00 0.00 177.00 175.59 2kpu n ARG 83 N -3.22 0.62 -4.33 4.56 1.74 -1.26 -4.74 116.66 110.04 2kpu n ARG 83 Ca 0.10 0.22 -0.26 0.00 -0.77 0.00 0.00 57.85 57.14 2kpu n ARG 83 Cb 0.60 -1.51 -0.17 0.00 -1.02 0.00 0.00 32.46 30.36 2kpu n ARG 83 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2kpu s VAL 84 N -2.51 1.19 -0.06 1.55 1.01 -1.26 -0.27 120.40 120.05 2kpu s VAL 84 Ca -0.37 -0.46 0.03 0.00 0.00 0.00 0.00 61.98 61.18 2kpu s VAL 84 Cb 0.12 -1.12 -0.03 0.00 0.00 0.00 0.00 36.38 35.35 2kpu s VAL 84 CO 0.55 0.38 -0.12 0.68 0.00 0.00 0.00 175.10 176.58 2kpu s VAL 85 N 1.08 3.21 -0.53 2.92 -7.23 0.54 -4.90 120.40 115.49 2kpu s VAL 85 Ca -0.06 -0.66 -0.24 0.00 -1.81 0.00 0.00 61.98 59.21 2kpu s VAL 85 Cb -0.14 -2.28 0.04 0.00 0.56 0.00 0.00 36.38 34.56 2kpu s VAL 85 CO -0.02 0.59 0.92 -0.89 -0.31 0.00 0.00 175.10 175.39 2kpu s THR 86 N -0.68 4.43 -0.21 5.32 2.01 -1.26 -0.36 115.64 124.90 2kpu s THR 86 Ca 0.10 0.32 -0.09 0.00 0.31 0.00 0.00 61.69 62.32 2kpu s THR 86 Cb -0.11 -4.50 -0.05 0.00 0.01 0.00 0.00 72.50 67.85 2kpu s THR 86 CO 0.01 -1.04 0.12 -0.76 -0.69 0.00 0.00 174.62 172.25 2kpu s LEU 87 N 3.83 4.03 -0.53 4.42 1.43 0.96 -4.86 118.68 127.96 2kpu s LEU 87 Ca 0.31 0.13 -0.22 0.00 -1.03 0.00 0.00 54.13 53.32 2kpu s LEU 87 Cb -0.12 -2.05 0.05 0.00 0.03 0.00 0.00 46.19 44.09 2kpu s LEU 87 CO 0.20 0.13 0.79 -1.10 0.23 0.00 0.00 176.35 176.60 2kpu s GLN 88 N 0.65 3.22 -0.19 1.70 -0.21 -1.26 -1.32 119.66 122.25 2kpu s GLN 88 Ca 0.06 -0.59 -0.15 0.00 0.02 0.00 0.00 55.36 54.70 2kpu s GLN 88 Cb -0.12 -4.08 -0.04 0.00 1.00 0.00 0.00 33.01 29.76 2kpu s GLN 88 CO 0.01 -1.37 0.35 -0.51 -2.12 0.00 0.00 175.29 171.65 2kpu s LEU 89 N 3.31 4.17 0.15 2.90 1.43 -0.01 -0.41 118.68 130.22 2kpu s LEU 89 Ca 0.23 0.48 0.06 0.00 -1.03 0.00 0.00 54.13 53.87 2kpu s LEU 89 Cb -0.16 -2.45 -0.04 0.00 0.03 0.00 0.00 46.19 43.57 2kpu s LEU 89 CO 0.15 -0.02 0.04 -0.70 0.23 0.00 0.00 176.35 176.05 2kpu s GLU 90 N 1.08 2.59 -0.35 1.70 2.12 0.12 -0.30 118.70 125.67 2kpu s GLU 90 Ca 0.18 -0.96 -0.29 0.00 0.36 0.00 0.00 54.97 54.25 2kpu s GLU 90 Cb -0.14 -2.49 0.01 0.00 0.26 0.00 0.00 34.13 31.76 2kpu s GLU 90 CO 0.07 0.49 1.28 -1.01 -0.54 0.00 0.00 175.26 175.54 2kpu s HIS 91 N -1.63 2.69 0.12 5.30 3.76 -1.26 0.31 115.29 124.59 2kpu s HIS 91 Ca 0.28 0.84 0.20 0.00 -0.15 0.00 0.00 55.06 56.23 2kpu s HIS 91 Cb -0.10 -4.04 0.70 0.00 1.11 0.00 0.00 32.58 30.24 2kpu s HIS 91 CO 0.20 -1.61 1.74 1.25 -0.85 0.00 0.00 174.74 175.47 2kpu h HIS 92 N 9.45 0.00 -3.39 1.40 2.76 -1.26 -3.40 115.15 120.72 2kpu h HIS 92 Ca -0.25 0.00 -0.37 0.00 -2.20 0.00 0.00 60.37 57.55 2kpu h HIS 92 Cb 1.09 0.00 -0.36 0.00 1.55 0.00 0.00 27.41 29.69 2kpu h HIS 92 CO 0.91 0.34 -0.75 -1.01 -1.30 0.00 0.00 177.93 176.12 2kpu s HIS 93 N -3.56 0.27 0.00 5.26 3.76 -1.24 -5.00 115.29 114.78 2kpu s HIS 93 Ca 0.01 0.07 0.00 0.00 -0.15 0.00 0.00 55.06 54.98 2kpu s HIS 93 Cb 0.10 -0.49 0.00 0.00 1.11 0.00 0.00 32.58 33.30 2kpu s HIS 93 CO 0.68 -0.18 0.40 0.72 -0.85 0.00 0.00 174.74 175.50 2kpu n HIS 94 N 4.72 0.00 0.00 1.40 -0.00 -1.26 -4.87 115.22 115.22 2kpu n HIS 94 Ca -0.15 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.57 2kpu n HIS 94 Cb 0.50 -0.16 0.00 0.00 -0.00 0.00 0.00 29.99 30.33 2kpu n HIS 94 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2kpu n HIS 95 N -0.99 0.00 0.05 4.41 -0.00 -1.26 -5.06 115.22 112.37 2kpu n HIS 95 Ca 0.00 0.00 0.01 0.00 0.46 0.00 0.00 57.72 58.19 2kpu n HIS 95 Cb 0.00 0.00 0.01 0.00 -0.12 0.00 0.00 29.99 29.88 2kpu n HIS 95 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38