#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nr3 s ARG 2 N 0.00 1.05 0.25 0.03 3.00 -1.26 -5.18 118.95 116.84 1nr3 s ARG 2 Ca 0.00 -0.84 0.08 0.00 -1.00 0.00 0.00 55.73 53.96 1nr3 s ARG 2 Cb 0.00 0.43 -0.05 0.00 0.00 0.00 0.00 34.95 35.33 1nr3 s ARG 2 CO 0.00 -0.39 -0.11 -1.21 0.00 0.00 0.00 175.30 173.58 1nr3 s GLU 3 N -3.84 1.47 -0.07 5.12 2.02 -1.26 -5.15 118.70 116.99 1nr3 s GLU 3 Ca 0.06 -1.70 0.02 0.00 0.02 0.00 0.00 54.97 53.36 1nr3 s GLU 3 Cb 0.03 -1.22 0.02 0.00 0.10 0.00 0.00 34.13 33.05 1nr3 s GLU 3 CO -0.09 0.14 -0.11 1.03 0.02 0.00 0.00 175.26 176.24 1nr3 s ARG 4 N -3.66 1.64 0.00 1.61 0.52 -1.26 -5.02 118.95 112.78 1nr3 s ARG 4 Ca 0.26 -0.38 0.00 0.00 -0.52 0.00 0.00 55.73 55.10 1nr3 s ARG 4 Cb 0.01 -1.41 0.00 0.00 0.52 0.00 0.00 34.95 34.06 1nr3 s ARG 4 CO 0.10 -0.02 0.00 0.41 0.02 0.00 0.00 175.30 175.81 1nr3 n GLY 5 N 3.99 -0.53 0.00 -3.53 0.00 -1.26 -5.07 105.19 98.80 1nr3 n GLY 5 Ca -0.22 0.18 0.00 0.00 0.00 0.00 0.00 46.02 45.99 1nr3 n GLY 5 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1nr3 n TRP 6 N -0.72 0.00 0.00 1.61 8.01 -1.26 -4.74 117.44 120.34 1nr3 n TRP 6 Ca 0.00 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.19 1nr3 n TRP 6 Cb 0.00 0.00 0.00 0.00 -2.01 0.00 0.00 31.31 29.30 1nr3 n TRP 6 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.69 177.11 1nr3 n SER 7 N -0.72 0.00 -2.73 -0.99 7.64 -1.26 -1.53 113.62 114.02 1nr3 n SER 7 Ca 0.00 0.00 -0.08 0.00 1.01 0.00 0.00 58.87 59.80 1nr3 n SER 7 Cb 0.00 0.00 0.10 0.00 -1.01 0.00 0.00 64.21 63.30 1nr3 n SER 7 CO 0.00 0.00 0.00 1.67 -3.01 0.00 0.00 175.04 173.70 1nr3 n GLN 8 N 0.00 1.11 0.20 1.43 7.27 -1.26 -4.86 117.38 121.28 1nr3 n GLN 8 Ca 0.00 -1.98 -0.10 0.00 0.07 0.00 0.00 57.00 54.99 1nr3 n GLN 8 Cb 0.00 -0.57 -0.05 0.00 2.41 0.00 0.00 30.24 32.03 1nr3 n GLN 8 CO 0.00 0.00 0.00 0.87 0.07 0.00 0.00 177.06 178.00 1nr3 h LYS 9 N 2.50 -0.56 0.00 3.69 1.79 -1.57 -3.47 116.57 118.95 1nr3 h LYS 9 Ca -0.18 0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.33 1nr3 h LYS 9 Cb 1.20 0.13 0.00 0.00 -1.58 0.00 0.00 32.23 31.98 1nr3 h LYS 9 CO 0.06 -0.38 0.00 1.17 -1.08 0.00 0.00 179.45 179.22 1nr3 n LYS 10 N -3.85 0.00 0.00 3.15 4.81 -1.26 -4.89 118.16 116.12 1nr3 n LYS 10 Ca -0.07 0.00 0.06 0.00 -0.87 0.00 0.00 58.31 57.43 1nr3 n LYS 10 Cb 0.25 0.00 0.36 0.00 0.02 0.00 0.00 35.03 35.65 1nr3 n LYS 10 CO 0.00 0.00 0.00 -0.89 1.17 0.00 0.00 177.40 177.68 1nr3 n ILE 11 N -0.60 0.00 -0.42 3.15 5.41 -1.26 -3.87 119.36 121.77 1nr3 n ILE 11 Ca 0.00 0.00 0.37 0.00 1.00 0.00 0.00 62.75 64.12 1nr3 n ILE 11 Cb 0.00 -0.35 0.64 0.00 -0.71 0.00 0.00 39.64 39.21 1nr3 n ILE 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1nr3 n ALA 12 N -0.74 1.24 0.32 -1.39 0.00 -1.26 0.89 120.51 119.57 1nr3 n ALA 12 Ca 0.09 0.89 -0.18 0.00 0.00 0.00 0.00 53.44 54.24 1nr3 n ALA 12 Cb 0.04 -1.02 -0.09 0.00 0.00 0.00 0.00 19.45 18.38 1nr3 n ALA 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1nr3 h ARG 13 N 0.00 -0.95 -0.04 0.00 -0.00 -1.89 0.13 114.38 111.63 1nr3 h ARG 13 Ca 0.85 0.06 0.01 0.00 -0.50 0.00 0.00 59.98 60.40 1nr3 h ARG 13 Cb 2.61 0.22 -0.00 0.00 0.00 0.00 0.00 29.97 32.79 1nr3 h ARG 13 CO -0.53 -0.63 0.05 1.49 0.00 0.00 0.00 179.97 180.34 1nr3 h GLU 14 N -0.98 0.00 0.53 0.04 4.81 0.18 -1.77 114.58 117.39 1nr3 h GLU 14 Ca -0.07 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.14 1nr3 h GLU 14 Cb 0.83 0.00 0.01 0.00 0.63 0.00 0.00 28.75 30.22 1nr3 h GLU 14 CO 0.00 0.00 -0.25 -0.07 -0.73 0.00 0.00 179.01 177.96 1nr3 h LEU 15 N 0.00 -0.60 -1.95 1.64 4.07 0.16 -2.30 115.31 116.32 1nr3 h LEU 15 Ca 0.02 0.02 0.25 0.00 0.08 0.00 0.00 57.88 58.25 1nr3 h LEU 15 Cb 0.11 0.16 -0.04 0.00 1.08 0.00 0.00 40.66 41.97 1nr3 h LEU 15 CO -0.00 -0.21 0.63 0.07 -1.08 0.00 0.00 178.44 177.85 1nr3 h LYS 16 N -1.15 0.04 0.00 1.13 2.10 -0.36 1.19 116.57 119.52 1nr3 h LYS 16 Ca -0.07 -0.00 -0.10 0.00 -2.00 0.00 0.00 60.65 58.48 1nr3 h LYS 16 Cb 0.55 -0.01 -0.01 0.00 -0.90 0.00 0.00 32.23 31.85 1nr3 h LYS 16 CO 0.12 0.03 -0.45 1.15 -2.00 0.00 0.00 179.45 178.29 1nr3 h THR 17 N 0.04 1.28 -0.05 0.07 2.02 -1.21 -3.44 112.91 111.63 1nr3 h THR 17 Ca 0.42 -1.57 0.00 0.00 0.77 0.00 0.00 66.41 66.03 1nr3 h THR 17 Cb 1.63 1.86 0.00 0.00 -1.74 0.00 0.00 68.15 69.90 1nr3 h THR 17 CO -0.02 0.44 0.00 1.07 0.37 0.00 0.00 175.52 177.38 1nr3 n THR 18 N -3.94 0.00 -3.62 3.16 5.66 0.41 -4.72 114.28 111.23 1nr3 n THR 18 Ca -0.01 0.00 -0.23 0.00 -3.05 0.00 0.00 64.05 60.75 1nr3 n THR 18 Cb 0.48 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.27 1nr3 n THR 18 CO 0.00 0.00 0.00 -2.11 -3.05 0.00 0.00 175.07 169.91 1nr3 n ARG 19 N 0.00 -0.98 -0.54 1.09 1.85 -1.26 -4.60 116.66 112.22 1nr3 n ARG 19 Ca 0.00 0.40 -0.16 0.00 -1.00 0.00 0.00 57.85 57.09 1nr3 n ARG 19 Cb 0.00 -1.66 -0.01 0.00 -1.05 0.00 0.00 32.46 29.74 1nr3 n ARG 19 CO 0.00 0.00 0.00 0.94 -0.01 0.00 0.00 177.63 178.56 1nr3 n GLN 20 N -2.61 1.52 -1.83 2.89 7.27 -1.26 -4.02 117.38 119.35 1nr3 n GLN 20 Ca -0.21 -1.20 -0.19 0.00 0.07 0.00 0.00 57.00 55.48 1nr3 n GLN 20 Cb 0.50 -2.33 -0.05 0.00 2.41 0.00 0.00 30.24 30.77 1nr3 n GLN 20 CO 0.00 0.00 0.00 0.09 0.07 0.00 0.00 177.06 177.22 1nr3 n ASN 21 N 4.42 -5.29 -1.11 1.69 3.02 -1.26 -4.82 115.26 111.90 1nr3 n ASN 21 Ca 0.32 0.29 0.12 0.00 -0.03 0.00 0.00 54.58 55.28 1nr3 n ASN 21 Cb 0.09 -4.40 0.19 0.00 -0.61 0.00 0.00 39.78 35.05 1nr3 n ASN 21 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 1nr3 n VAL 22 N -3.02 0.39 0.00 2.41 0.31 -1.26 -4.88 118.33 112.28 1nr3 n VAL 22 Ca -0.20 -0.70 0.00 0.00 -0.01 0.00 0.00 64.34 63.44 1nr3 n VAL 22 Cb 0.63 1.11 0.00 0.00 -0.91 0.00 0.00 33.84 34.67 1nr3 n VAL 22 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1nr3 n SER 23 N 1.47 0.00 -4.02 4.52 2.88 -1.26 -4.98 113.62 112.23 1nr3 n SER 23 Ca 0.18 0.00 -0.41 0.00 -1.33 0.00 0.00 58.87 57.32 1nr3 n SER 23 Cb 0.61 0.07 0.02 0.00 -0.75 0.00 0.00 64.21 64.15 1nr3 n SER 23 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1nr3 n ALA 24 N -1.35 -2.46 0.03 -1.46 0.00 -1.26 -4.55 120.51 109.46 1nr3 n ALA 24 Ca 0.00 -0.51 0.22 0.00 0.00 0.00 0.00 53.44 53.15 1nr3 n ALA 24 Cb 0.00 -2.11 0.69 0.00 0.00 0.00 0.00 19.45 18.04 1nr3 n ALA 24 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 1nr3 h ILE 25 N -1.86 0.30 0.12 0.00 2.04 -1.96 0.19 117.51 116.34 1nr3 h ILE 25 Ca -0.63 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.22 1nr3 h ILE 25 Cb 1.25 0.53 0.00 0.00 -0.74 0.00 0.00 36.82 37.86 1nr3 h ILE 25 CO 0.45 0.00 -0.06 1.05 0.00 0.00 0.00 178.15 179.59 1nr3 h GLU 26 N 0.00 -0.15 -0.03 2.37 4.11 -1.98 0.10 114.58 118.99 1nr3 h GLU 26 Ca 0.25 0.01 0.02 0.00 0.07 0.00 0.00 59.36 59.71 1nr3 h GLU 26 Cb 1.43 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.70 1nr3 h GLU 26 CO -0.00 0.32 -0.06 -0.09 0.07 0.00 0.00 179.01 179.25 1nr3 h ARG 27 N -0.75 -0.08 0.78 1.06 2.43 -1.03 0.18 114.38 116.97 1nr3 h ARG 27 Ca -0.02 0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 1nr3 h ARG 27 Cb 0.55 0.02 0.01 0.00 -0.42 0.00 0.00 29.97 30.12 1nr3 h ARG 27 CO 0.03 -0.05 -0.37 0.87 -1.51 0.00 0.00 179.97 178.93 1nr3 h LYS 28 N -0.08 -1.01 -0.34 0.20 6.56 -1.13 0.27 116.57 121.04 1nr3 h LYS 28 Ca 0.03 0.07 0.04 0.00 -1.06 0.00 0.00 60.65 59.73 1nr3 h LYS 28 Cb 0.13 0.23 -0.06 0.00 -0.57 0.00 0.00 32.23 31.96 1nr3 h LYS 28 CO -0.08 -0.67 -0.40 0.00 -2.06 0.00 0.00 179.45 176.23 1nr3 h ALA 29 N -0.82 -0.62 -0.05 3.86 0.00 -0.65 0.95 119.26 121.93 1nr3 h ALA 29 Ca -0.11 0.01 0.01 0.00 0.00 0.00 0.00 54.91 54.82 1nr3 h ALA 29 Cb 0.80 1.04 -0.00 0.00 0.00 0.00 0.00 17.79 19.63 1nr3 h ALA 29 CO 0.18 -0.83 0.15 0.52 0.00 0.00 0.00 179.25 179.27 1nr3 h MET 30 N -0.26 0.00 -2.08 0.00 2.86 -0.59 -1.55 114.93 113.32 1nr3 h MET 30 Ca 0.06 0.00 -0.12 0.00 -2.06 0.00 0.00 59.70 57.58 1nr3 h MET 30 Cb 0.42 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.03 1nr3 h MET 30 CO -0.45 0.00 -0.21 0.39 1.06 0.00 0.00 176.91 177.70 1nr3 n GLU 31 N -3.25 1.52 -3.45 1.72 -0.58 0.33 -4.62 120.64 112.31 1nr3 n GLU 31 Ca -0.01 -0.64 -0.23 0.00 -0.42 0.00 0.00 57.16 55.86 1nr3 n GLU 31 Cb 0.23 -1.70 -0.02 0.00 -0.57 0.00 0.00 31.44 29.38 1nr3 n GLU 31 CO 0.00 0.00 0.00 0.09 -0.48 0.00 0.00 177.13 176.74 1nr3 n ASN 32 N 2.28 -2.61 -4.49 1.62 3.02 -1.07 -4.83 115.26 109.17 1nr3 n ASN 32 Ca 0.27 -0.39 -0.33 0.00 -0.03 0.00 0.00 54.58 54.10 1nr3 n ASN 32 Cb 0.71 -2.23 0.12 0.00 -0.61 0.00 0.00 39.78 37.77 1nr3 n ASN 32 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1nr3 n ILE 33 N -3.63 0.52 0.00 2.41 3.06 -0.60 -4.84 119.36 116.28 1nr3 n ILE 33 Ca 0.02 -0.20 0.00 0.00 -2.50 0.00 0.00 62.75 60.07 1nr3 n ILE 33 Cb 0.51 -0.76 0.00 0.00 0.54 0.00 0.00 39.64 39.93 1nr3 n ILE 33 CO 0.00 0.00 0.00 1.21 -2.50 0.00 0.00 176.55 175.26 1nr3 n GLU 34 N -2.08 0.00 0.00 9.51 2.13 -1.26 -5.00 120.64 123.94 1nr3 n GLU 34 Ca 0.09 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.91 1nr3 n GLU 34 Cb 0.52 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.23 1nr3 n GLU 34 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 1nr3 n LYS 35 N -1.94 0.00 0.00 5.31 5.02 -1.26 -5.10 118.16 120.19 1nr3 n LYS 35 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1nr3 n LYS 35 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 1nr3 n LYS 35 CO 0.00 0.00 0.00 0.43 -0.52 0.00 0.00 177.40 177.31 1nr3 n SER 36 N 0.00 0.00 -0.13 4.39 7.64 -1.26 -4.94 113.62 119.32 1nr3 n SER 36 Ca 0.00 0.00 -0.04 0.00 1.01 0.00 0.00 58.87 59.84 1nr3 n SER 36 Cb 0.00 0.12 0.02 0.00 -1.01 0.00 0.00 64.21 63.34 1nr3 n SER 36 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 1nr3 h ARG 37 N 0.00 0.01 -5.72 1.43 2.47 -2.01 -3.46 114.38 107.10 1nr3 h ARG 37 Ca 0.00 -0.00 -0.36 0.00 -1.26 0.00 0.00 59.98 58.36 1nr3 h ARG 37 Cb 0.00 -0.00 0.15 0.00 -1.65 0.00 0.00 29.97 28.47 1nr3 h ARG 37 CO 0.00 0.01 -0.72 0.09 0.56 0.00 0.00 179.97 179.91 1nr3 n ASN 38 N -5.31 -4.32 0.00 7.04 3.02 -1.26 -4.95 115.26 109.48 1nr3 n ASN 38 Ca 0.03 -0.57 0.00 0.00 -0.03 0.00 0.00 54.58 54.01 1nr3 n ASN 38 Cb 0.23 -5.04 0.00 0.00 -0.61 0.00 0.00 39.78 34.36 1nr3 n ASN 38 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 1nr3 n THR 39 N -4.58 0.00 -0.11 3.41 -1.04 -1.26 -1.33 114.28 109.37 1nr3 n THR 39 Ca -0.13 0.15 0.26 0.00 -2.04 0.00 0.00 64.05 62.29 1nr3 n THR 39 Cb 0.61 -0.32 0.61 0.00 -1.82 0.00 0.00 70.33 69.40 1nr3 n THR 39 CO 0.00 0.00 0.00 0.17 -0.64 0.00 0.00 175.07 174.60 1nr3 h LEU 40 N 0.00 0.00 0.26 -4.42 -0.00 -1.93 0.53 115.31 109.75 1nr3 h LEU 40 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.87 1nr3 h LEU 40 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.66 1nr3 h LEU 40 CO 0.00 0.00 -0.13 -0.78 -0.00 0.00 0.00 178.44 177.53 1nr3 h ASP 41 N 0.00 -0.30 -0.96 0.17 1.82 -1.96 0.24 116.42 115.43 1nr3 h ASP 41 Ca 0.38 -0.23 0.20 0.00 -0.39 0.00 0.00 57.03 57.00 1nr3 h ASP 41 Cb 2.12 0.08 -0.09 0.00 0.68 0.00 0.00 39.33 42.13 1nr3 h ASP 41 CO -0.00 0.18 0.62 0.15 -1.61 0.00 0.00 179.24 178.57 1nr3 h PHE 42 N -0.90 0.78 0.00 0.28 3.57 0.13 0.58 116.94 121.38 1nr3 h PHE 42 Ca -0.04 0.02 -0.16 0.00 3.53 0.00 0.00 57.97 61.33 1nr3 h PHE 42 Cb 0.51 -0.24 -0.02 0.00 2.79 0.00 0.00 35.95 38.99 1nr3 h PHE 42 CO 0.05 0.18 -0.78 -0.24 -2.23 0.00 0.00 178.31 175.30 1nr3 h VAL 43 N 0.56 1.34 -0.37 1.41 3.04 -1.26 -3.17 116.25 117.80 1nr3 h VAL 43 Ca 0.53 -2.88 -0.04 0.00 -1.01 0.00 0.00 66.70 63.30 1nr3 h VAL 43 Cb 1.09 2.65 -0.02 0.00 -2.01 0.00 0.00 31.29 33.00 1nr3 h VAL 43 CO -0.27 0.76 0.04 0.11 -1.01 0.00 0.00 177.57 177.20 1nr3 h LYS 44 N 0.00 0.56 -0.67 4.17 1.79 0.36 -2.38 116.57 120.40 1nr3 h LYS 44 Ca -0.01 -0.11 0.11 0.00 -2.18 0.00 0.00 60.65 58.46 1nr3 h LYS 44 Cb 1.59 -0.09 -0.08 0.00 -1.58 0.00 0.00 32.23 32.07 1nr3 h LYS 44 CO 0.10 0.56 0.26 1.03 -1.08 0.00 0.00 179.45 180.32 1nr3 h SER 45 N 0.54 0.26 -1.00 0.86 0.87 -1.09 -1.93 113.55 112.06 1nr3 h SER 45 Ca 0.12 0.09 0.11 0.00 -1.23 0.00 0.00 61.79 60.88 1nr3 h SER 45 Cb 0.29 0.06 -0.13 0.00 -0.44 0.00 0.00 62.40 62.18 1nr3 h SER 45 CO 0.00 0.14 -0.52 0.18 -0.53 0.00 0.00 176.83 176.10 1nr3 n LEU 46 N -4.99 -0.92 -2.65 2.23 4.77 -0.90 -4.86 117.00 109.68 1nr3 n LEU 46 Ca 0.11 1.76 -0.10 0.00 -0.03 0.00 0.00 56.01 57.75 1nr3 n LEU 46 Cb 0.32 -0.28 0.05 0.00 -2.33 0.00 0.00 43.42 41.17 1nr3 n LEU 46 CO 0.21 -1.48 0.02 0.29 -1.33 0.00 0.00 177.39 175.10 1nr3 n LYS 47 N -5.32 -1.48 -3.39 3.23 5.02 -0.73 -5.01 118.16 110.48 1nr3 n LYS 47 Ca 0.05 0.58 -0.35 0.00 -2.02 0.00 0.00 58.31 56.56 1nr3 n LYS 47 Cb 0.31 -4.37 -0.06 0.00 -0.02 0.00 0.00 35.03 30.89 1nr3 n LYS 47 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1nr3 s SER 48 N -3.25 6.81 0.37 4.39 0.15 -1.26 -4.47 113.70 116.44 1nr3 s SER 48 Ca 0.30 1.03 -0.25 0.00 0.70 0.00 0.00 55.95 57.73 1nr3 s SER 48 Cb -0.04 -2.27 -0.09 0.00 -1.71 0.00 0.00 66.02 61.91 1nr3 s SER 48 CO 0.49 0.13 1.06 -2.16 1.20 0.00 0.00 173.24 173.96 1nr3 s PRO 49 N -1.88 4.27 0.14 5.44 0.04 -0.94 -4.28 135.00 137.78 1nr3 s PRO 49 Ca 0.36 1.58 -0.15 0.00 0.04 0.00 0.00 61.00 62.83 1nr3 s PRO 49 Cb -0.15 -2.69 0.03 0.00 0.04 0.00 0.00 34.50 31.73 1nr3 s PRO 49 CO 0.19 -0.07 0.40 0.08 0.04 0.00 0.00 177.00 177.64 1nr3 s VAL 50 N -1.54 0.07 -0.22 -0.36 1.01 0.54 -4.95 120.40 114.93 1nr3 s VAL 50 Ca 0.55 -0.72 -0.26 0.00 0.00 0.00 0.00 61.98 61.54 1nr3 s VAL 50 Cb -0.24 -1.31 0.08 0.00 0.00 0.00 0.00 36.38 34.91 1nr3 s VAL 50 CO 0.31 -0.30 0.80 0.00 0.00 0.00 0.00 175.10 175.90 1nr3 s ARG 51 N -3.83 0.79 -0.05 2.72 3.03 -1.26 0.62 118.95 120.97 1nr3 s ARG 51 Ca 0.05 0.72 -0.21 0.00 2.03 0.00 0.00 55.73 58.32 1nr3 s ARG 51 Cb 0.02 0.38 0.04 0.00 -1.03 0.00 0.00 34.95 34.36 1nr3 s ARG 51 CO -0.09 -0.14 0.47 0.96 -1.13 0.00 0.00 175.30 175.37 1nr3 s ILE 52 N -0.04 0.03 0.01 4.99 -4.36 0.51 -4.75 121.20 117.59 1nr3 s ILE 52 Ca -0.01 -0.23 -0.06 0.00 -0.26 0.00 0.00 60.65 60.09 1nr3 s ILE 52 Cb -0.04 -0.77 -0.05 0.00 1.25 0.00 0.00 42.46 42.86 1nr3 s ILE 52 CO 0.01 -0.13 0.26 -0.22 0.24 0.00 0.00 174.94 175.10 1nr3 s LEU 53 N -1.05 4.36 -0.11 0.37 0.20 -1.26 -0.64 118.68 120.55 1nr3 s LEU 53 Ca -0.11 0.52 -0.05 0.00 0.69 0.00 0.00 54.13 55.19 1nr3 s LEU 53 Cb -0.03 -2.70 -0.04 0.00 -0.43 0.00 0.00 46.19 42.99 1nr3 s LEU 53 CO 0.06 0.24 0.07 0.00 -0.29 0.00 0.00 176.35 176.43 1nr3 n ARG 55 N 2.19 1.47 -1.69 0.00 5.12 -1.26 -1.46 116.66 121.04 1nr3 n ARG 55 Ca -0.19 -1.58 -0.44 0.00 -1.93 0.00 0.00 57.85 53.71 1nr3 n ARG 55 Cb 0.54 0.42 -0.04 0.00 -1.16 0.00 0.00 32.46 32.23 1nr3 n ARG 55 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1nr3 n ARG 56 N -0.54 2.52 -0.15 5.56 1.74 -1.26 -4.57 116.66 119.96 1nr3 n ARG 56 Ca -0.09 0.91 0.28 0.00 -0.77 0.00 0.00 57.85 58.18 1nr3 n ARG 56 Cb 0.27 -2.75 0.65 0.00 -1.02 0.00 0.00 32.46 29.62 1nr3 n ARG 56 CO 0.00 0.00 0.00 0.78 -1.52 0.00 0.00 177.63 176.89 1nr3 h GLY 57 N 7.23 0.00 1.52 -0.13 0.00 -1.85 1.53 103.07 111.38 1nr3 h GLY 57 Ca -0.45 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 46.83 1nr3 h GLY 57 CO 0.93 0.00 0.05 -1.80 0.00 0.00 0.00 176.54 175.72 1nr3 h ASP 58 N 0.00 0.56 -0.68 0.19 3.58 -1.91 -1.27 116.42 116.88 1nr3 h ASP 58 Ca 0.42 -0.10 0.00 0.00 0.42 0.00 0.00 57.03 57.77 1nr3 h ASP 58 Cb 2.12 -0.15 0.00 0.00 1.72 0.00 0.00 39.33 43.03 1nr3 h ASP 58 CO -0.00 0.59 0.00 1.07 -2.88 0.00 0.00 179.24 178.02 1nr3 n THR 59 N -4.29 0.90 -0.27 2.25 5.66 0.51 -4.42 114.28 114.62 1nr3 n THR 59 Ca 0.02 -0.94 0.06 0.00 -3.05 0.00 0.00 64.05 60.14 1nr3 n THR 59 Cb 0.23 0.58 0.21 0.00 -1.55 0.00 0.00 70.33 69.79 1nr3 n THR 59 CO 0.00 0.00 0.00 0.25 -3.05 0.00 0.00 175.07 172.27 1nr3 h LEU 60 N 4.33 0.35 -0.37 1.09 5.85 -0.21 1.42 115.31 127.76 1nr3 h LEU 60 Ca 0.00 0.11 0.07 0.00 0.84 0.00 0.00 57.88 58.90 1nr3 h LEU 60 Cb 0.98 0.07 -0.07 0.00 0.37 0.00 0.00 40.66 42.02 1nr3 h LEU 60 CO 0.00 0.12 -0.08 -2.24 -0.34 0.00 0.00 178.44 175.90 1nr3 h ASP 61 N 0.48 -0.33 0.14 1.25 2.03 -1.77 0.40 116.42 118.62 1nr3 h ASP 61 Ca 0.44 0.11 -0.17 0.00 -0.73 0.00 0.00 57.03 56.67 1nr3 h ASP 61 Cb 0.67 0.22 -0.00 0.00 -0.83 0.00 0.00 39.33 39.39 1nr3 h ASP 61 CO -0.40 -0.12 -0.65 -0.08 -1.03 0.00 0.00 179.24 176.96 1nr3 h GLU 62 N 0.01 0.48 0.00 4.15 4.22 -1.18 -2.76 114.58 119.49 1nr3 h GLU 62 Ca 0.18 -0.35 -0.01 0.00 0.08 0.00 0.00 59.36 59.26 1nr3 h GLU 62 Cb 0.27 0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.58 1nr3 h GLU 62 CO -0.38 0.97 -0.05 0.97 -2.18 0.00 0.00 179.01 178.34 1nr3 h ILE 63 N 0.35 0.63 -0.15 2.32 -0.00 0.32 -1.55 117.51 119.42 1nr3 h ILE 63 Ca -0.01 -0.20 -0.01 0.00 -0.00 0.00 0.00 64.86 64.64 1nr3 h ILE 63 Cb 1.21 1.12 -0.01 0.00 -0.00 0.00 0.00 36.82 39.14 1nr3 h ILE 63 CO 0.12 0.05 0.06 0.40 -0.00 0.00 0.00 178.15 178.77 1nr3 h ILE 64 N 0.00 1.15 -0.31 2.19 1.08 0.04 1.17 117.51 122.82 1nr3 h ILE 64 Ca -0.00 -0.44 -0.06 0.00 -0.39 0.00 0.00 64.86 63.97 1nr3 h ILE 64 Cb 0.12 1.16 -0.02 0.00 -3.07 0.00 0.00 36.82 35.01 1nr3 h ILE 64 CO 0.01 0.14 -0.08 0.50 -0.69 0.00 0.00 178.15 178.02 1nr3 h LYS 65 N 0.09 0.51 -0.02 2.37 3.64 -1.37 -1.27 116.57 120.51 1nr3 h LYS 65 Ca 0.05 -0.13 -0.18 0.00 -1.27 0.00 0.00 60.65 59.12 1nr3 h LYS 65 Cb 0.16 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 31.91 1nr3 h LYS 65 CO -0.00 0.60 -0.78 0.00 -2.27 0.00 0.00 179.45 176.99 1nr3 h ARG 66 N 0.48 0.22 0.33 1.90 2.47 -0.84 -2.58 114.38 116.36 1nr3 h ARG 66 Ca 0.09 -0.20 -0.02 0.00 -1.26 0.00 0.00 59.98 58.60 1nr3 h ARG 66 Cb 0.44 0.05 0.00 0.00 -1.65 0.00 0.00 29.97 28.81 1nr3 h ARG 66 CO 0.02 0.89 -0.16 -0.07 0.56 0.00 0.00 179.97 181.22 1nr3 h LEU 67 N 0.14 -0.37 -1.04 3.04 3.38 0.20 -2.34 115.31 118.31 1nr3 h LEU 67 Ca -0.03 -0.12 0.12 0.00 0.09 0.00 0.00 57.88 57.94 1nr3 h LEU 67 Cb 1.37 0.10 -0.08 0.00 0.09 0.00 0.00 40.66 42.13 1nr3 h LEU 67 CO 0.12 -0.08 0.63 0.17 0.09 0.00 0.00 178.44 179.37 1nr3 h LEU 68 N -0.67 0.90 -2.49 1.67 8.10 -1.30 0.83 115.31 122.34 1nr3 h LEU 68 Ca -0.04 0.05 -0.00 0.00 0.11 0.00 0.00 57.88 57.99 1nr3 h LEU 68 Cb 0.47 -0.13 -0.00 0.00 -0.44 0.00 0.00 40.66 40.56 1nr3 h LEU 68 CO 0.07 0.48 -0.02 -0.33 -4.11 0.00 0.00 178.44 174.54 1nr3 h GLU 69 N 0.97 0.00 0.03 0.17 4.39 -1.20 2.87 114.58 121.81 1nr3 h GLU 69 Ca 0.49 0.00 -0.36 0.00 0.34 0.00 0.00 59.36 59.83 1nr3 h GLU 69 Cb 0.51 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.11 1nr3 h GLU 69 CO -0.26 0.02 -2.16 0.39 -1.16 0.00 0.00 179.01 175.84 1nr3 n GLU 70 N -3.65 0.68 -0.04 2.33 -0.58 0.19 -3.94 120.64 115.63 1nr3 n GLU 70 Ca -0.03 0.18 -0.03 0.00 -0.42 0.00 0.00 57.16 56.86 1nr3 n GLU 70 Cb 0.10 -1.63 -0.01 0.00 -0.57 0.00 0.00 31.44 29.33 1nr3 n GLU 70 CO 0.00 0.00 0.00 0.43 -0.48 0.00 0.00 177.13 177.08 1nr3 n SER 71 N -3.15 1.12 -0.51 1.62 7.64 0.23 -4.21 113.62 116.36 1nr3 n SER 71 Ca -0.33 0.45 0.42 0.00 1.01 0.00 0.00 58.87 60.43 1nr3 n SER 71 Cb 1.06 -0.72 0.74 0.00 -1.01 0.00 0.00 64.21 64.28 1nr3 n SER 71 CO 0.00 0.00 0.00 -1.13 -3.01 0.00 0.00 175.04 170.90 1nr3 h ASN 72 N -0.61 0.09 -0.94 6.43 -0.73 0.49 2.33 115.58 122.64 1nr3 h ASN 72 Ca 0.00 0.04 0.14 0.00 1.87 0.00 0.00 56.30 58.35 1nr3 h ASN 72 Cb 0.35 0.04 -0.08 0.00 0.27 0.00 0.00 38.32 38.90 1nr3 h ASN 72 CO 0.00 -0.05 0.60 0.50 -0.37 0.00 0.00 177.43 178.11 1nr3 h LYS 73 N 0.05 0.78 -0.02 6.67 3.11 -1.58 -1.55 116.57 124.04 1nr3 h LYS 73 Ca 0.79 -0.05 0.00 0.00 -2.81 0.00 0.00 60.65 58.58 1nr3 h LYS 73 Cb 2.91 -0.18 0.00 0.00 -1.00 0.00 0.00 32.23 33.96 1nr3 h LYS 73 CO -0.14 0.52 0.00 -0.85 -2.81 0.00 0.00 179.45 176.17 1nr3 n GLU 74 N -4.60 2.37 -1.55 1.90 0.28 0.71 -5.04 120.64 114.71 1nr3 n GLU 74 Ca 0.19 -1.94 0.00 0.00 -0.16 0.00 0.00 57.16 55.25 1nr3 n GLU 74 Cb 0.44 -1.21 0.00 0.00 1.43 0.00 0.00 31.44 32.10 1nr3 n GLU 74 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1nr3 n GLY 75 N -0.81 4.78 3.89 -1.84 0.00 0.31 -5.07 105.19 106.46 1nr3 n GLY 75 Ca 0.07 -1.98 -0.29 0.00 0.00 0.00 0.00 46.02 43.81 1nr3 n GLY 75 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1nr3 s ILE 76 N -0.96 4.95 -0.81 -0.61 1.10 -1.26 -4.71 121.20 118.91 1nr3 s ILE 76 Ca 0.00 0.24 -0.26 0.00 -0.51 0.00 0.00 60.65 60.12 1nr3 s ILE 76 Cb 0.00 -3.72 -0.18 0.00 0.15 0.00 0.00 42.46 38.71 1nr3 s ILE 76 CO 0.00 -0.35 2.51 1.57 -2.11 0.00 0.00 174.94 176.56 1nr3 n HIS 77 N -0.96 0.83 -4.13 3.50 -0.00 -1.26 -4.68 115.22 108.51 1nr3 n HIS 77 Ca -0.00 0.21 -0.15 0.00 -0.00 0.00 0.00 57.72 57.77 1nr3 n HIS 77 Cb 0.54 -2.24 -0.14 0.00 -0.00 0.00 0.00 29.99 28.15 1nr3 n HIS 77 CO 0.00 0.00 0.00 0.08 -0.00 0.00 0.00 176.34 176.42 1nr3 s VAL 78 N 9.44 0.38 -0.39 3.57 1.01 -1.26 -4.75 120.40 128.40 1nr3 s VAL 78 Ca 1.19 -0.22 0.10 0.00 0.00 0.00 0.00 61.98 63.05 1nr3 s VAL 78 Cb -0.74 -0.33 0.44 0.00 0.00 0.00 0.00 36.38 35.75 1nr3 s VAL 78 CO 0.39 0.09 1.05 2.30 0.00 0.00 0.00 175.10 178.93 1nr3 n ILE 79 N 2.93 1.85 -2.65 2.22 -5.35 -1.26 -4.80 119.36 112.29 1nr3 n ILE 79 Ca -0.13 -4.22 -0.24 0.00 -0.27 0.00 0.00 62.75 57.89 1nr3 n ILE 79 Cb 0.58 -0.53 0.03 0.00 -1.74 0.00 0.00 39.64 37.98 1nr3 n ILE 79 CO 0.00 0.00 0.00 -1.00 -1.76 0.00 0.00 176.55 173.79 1nr3 s HIS 80 N -3.38 3.16 0.33 4.28 3.76 -1.26 -4.51 115.29 117.66 1nr3 s HIS 80 Ca 0.40 0.37 0.07 0.00 -0.15 0.00 0.00 55.06 55.75 1nr3 s HIS 80 Cb 0.42 -2.61 -0.03 0.00 1.11 0.00 0.00 32.58 31.48 1nr3 s HIS 80 CO -0.10 -0.69 0.31 -0.51 -0.85 0.00 0.00 174.74 172.90 1nr3 s ASP 81 N -4.30 5.41 0.40 1.40 1.11 -1.26 -4.80 116.67 114.63 1nr3 s ASP 81 Ca 0.53 -0.43 0.12 0.00 0.18 0.00 0.00 52.55 52.95 1nr3 s ASP 81 Cb -0.10 -1.05 0.93 0.00 1.07 0.00 0.00 42.92 43.77 1nr3 s ASP 81 CO 0.41 -0.34 1.92 -1.28 1.18 0.00 0.00 175.17 177.06 1nr3 h SER 82 N 1.21 0.50 -0.58 0.27 0.87 -1.94 0.95 113.55 114.84 1nr3 h SER 82 Ca -0.45 0.02 -0.04 0.00 -1.23 0.00 0.00 61.79 60.09 1nr3 h SER 82 Cb 1.25 -0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 63.11 1nr3 h SER 82 CO 0.58 0.28 0.21 0.40 -0.53 0.00 0.00 176.83 177.76 1nr3 h ILE 83 N 0.55 1.23 -0.00 2.23 2.04 -1.94 -1.09 117.51 120.53 1nr3 h ILE 83 Ca 0.37 -0.76 -0.22 0.00 1.00 0.00 0.00 64.86 65.26 1nr3 h ILE 83 Cb 0.68 0.63 -0.00 0.00 -0.74 0.00 0.00 36.82 37.39 1nr3 h ILE 83 CO -0.13 0.29 -0.92 0.74 0.00 0.00 0.00 178.15 178.12 1nr3 h THR 84 N 0.81 1.42 -0.86 -0.27 2.02 -1.15 -3.01 112.91 111.88 1nr3 h THR 84 Ca 0.19 -2.48 0.04 0.00 0.77 0.00 0.00 66.41 64.93 1nr3 h THR 84 Cb 0.24 2.42 -0.05 0.00 -1.74 0.00 0.00 68.15 69.02 1nr3 h THR 84 CO -0.01 0.74 0.55 -0.07 0.37 0.00 0.00 175.52 177.09 1nr3 h LEU 85 N 0.20 0.90 -0.44 2.58 4.07 0.11 2.03 115.31 124.77 1nr3 h LEU 85 Ca -0.07 -0.00 -0.02 0.00 0.08 0.00 0.00 57.88 57.87 1nr3 h LEU 85 Cb 1.56 -0.19 -0.02 0.00 1.08 0.00 0.00 40.66 43.08 1nr3 h LEU 85 CO 0.16 0.61 0.19 0.00 -1.08 0.00 0.00 178.44 178.31 1nr3 h ALA 86 N 1.37 0.56 0.04 1.53 0.00 -1.19 0.76 119.26 122.33 1nr3 h ALA 86 Ca 0.35 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1nr3 h ALA 86 Cb 0.05 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1nr3 h ALA 86 CO -0.13 0.15 -0.02 0.35 0.00 0.00 0.00 179.25 179.60 1nr3 h PHE 87 N 0.56 -0.05 -0.08 0.00 3.57 -1.16 0.30 116.94 120.08 1nr3 h PHE 87 Ca 0.15 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.67 1nr3 h PHE 87 Cb 0.16 0.02 -0.02 0.00 2.79 0.00 0.00 35.95 38.89 1nr3 h PHE 87 CO -0.00 0.48 -0.04 -0.07 -2.23 0.00 0.00 178.31 176.45 1nr3 h LEU 88 N -0.63 -0.12 0.27 0.59 4.07 0.33 -2.32 115.31 117.49 1nr3 h LEU 88 Ca -0.01 0.03 -0.01 0.00 0.08 0.00 0.00 57.88 57.97 1nr3 h LEU 88 Cb 0.56 0.07 0.00 0.00 1.08 0.00 0.00 40.66 42.38 1nr3 h LEU 88 CO 0.01 -0.05 -0.13 0.40 -1.08 0.00 0.00 178.44 177.59 1nr3 h ILE 89 N -0.03 0.77 -1.48 1.22 2.04 0.48 -2.20 117.51 118.30 1nr3 h ILE 89 Ca 0.05 -0.19 0.49 0.00 1.00 0.00 0.00 64.86 66.21 1nr3 h ILE 89 Cb 0.10 0.88 -0.13 0.00 -0.74 0.00 0.00 36.82 36.92 1nr3 h ILE 89 CO -0.10 0.04 0.97 0.54 0.00 0.00 0.00 178.15 179.60 1nr3 n ARG 90 N -5.20 -0.03 -0.04 2.37 1.74 0.11 0.40 116.66 116.00 1nr3 n ARG 90 Ca -0.10 1.22 -0.14 0.00 -0.77 0.00 0.00 57.85 58.07 1nr3 n ARG 90 Cb 0.19 -2.47 -0.08 0.00 -1.02 0.00 0.00 32.46 29.08 1nr3 n ARG 90 CO 0.00 0.00 0.00 0.93 -1.52 0.00 0.00 177.63 177.04 1nr3 h GLU 91 N 0.00 0.36 -0.03 5.56 4.39 -0.85 0.59 114.58 124.60 1nr3 h GLU 91 Ca 0.89 -0.23 0.00 0.00 0.34 0.00 0.00 59.36 60.36 1nr3 h GLU 91 Cb 2.99 0.03 0.00 0.00 -0.10 0.00 0.00 28.75 31.67 1nr3 h GLU 91 CO -0.39 0.82 0.00 0.36 -1.16 0.00 0.00 179.01 178.65 1nr3 n LYS 92 N -4.49 1.62 -2.70 2.33 2.85 0.59 -4.56 118.16 113.80 1nr3 n LYS 92 Ca -0.07 -0.91 -0.01 0.00 -1.05 0.00 0.00 58.31 56.27 1nr3 n LYS 92 Cb 0.43 -1.47 0.02 0.00 -0.65 0.00 0.00 35.03 33.36 1nr3 n LYS 92 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1nr3 s ALA 93 N -1.97 -4.50 -1.39 0.58 0.00 1.32 -4.99 121.76 110.81 1nr3 s ALA 93 Ca 0.38 0.84 0.14 0.00 0.00 0.00 0.00 51.96 53.32 1nr3 s ALA 93 Cb 0.21 -3.00 0.69 0.00 0.00 0.00 0.00 23.12 21.02 1nr3 s ALA 93 CO 0.33 -2.52 1.38 -1.13 0.00 0.00 0.00 175.76 173.81 1nr3 n SER 94 N 2.97 0.00 0.00 0.00 3.41 0.21 -3.25 113.62 116.95 1nr3 n SER 94 Ca 0.09 0.12 0.00 0.00 -0.26 0.00 0.00 58.87 58.82 1nr3 n SER 94 Cb 0.64 -0.30 0.00 0.00 -0.26 0.00 0.00 64.21 64.29 1nr3 n SER 94 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 175.04 176.45 1nr3 n HIS 95 N -1.30 0.00 -2.11 7.33 -0.00 -1.26 -4.84 115.22 113.03 1nr3 n HIS 95 Ca 0.06 0.00 -0.41 0.00 -0.00 0.00 0.00 57.72 57.38 1nr3 n HIS 95 Cb 0.11 -0.05 -0.03 0.00 -0.00 0.00 0.00 29.99 30.03 1nr3 n HIS 95 CO 0.00 0.00 0.00 -0.98 -0.00 0.00 0.00 176.34 175.36 1nr3 s ARG 96 N -0.45 3.01 0.33 1.57 1.04 -1.24 -4.95 118.95 118.26 1nr3 s ARG 96 Ca 0.00 0.83 0.03 0.00 -1.04 0.00 0.00 55.73 55.56 1nr3 s ARG 96 Cb 0.00 -4.26 -0.06 0.00 -2.04 0.00 0.00 34.95 28.59 1nr3 s ARG 96 CO 0.00 -2.26 0.07 0.42 -0.04 0.00 0.00 175.30 173.49 1nr3 s ILE 97 N 7.66 1.05 -0.07 4.99 1.01 -1.26 -4.70 121.20 129.88 1nr3 s ILE 97 Ca 0.68 -2.00 0.04 0.00 0.00 0.00 0.00 60.65 59.37 1nr3 s ILE 97 Cb -0.15 -2.72 -0.02 0.00 0.01 0.00 0.00 42.46 39.58 1nr3 s ILE 97 CO 0.26 0.00 -0.20 0.54 0.00 0.00 0.00 174.94 175.54 1nr3 s VAL 98 N -3.34 2.49 0.47 2.92 0.11 -1.26 -4.98 120.40 116.82 1nr3 s VAL 98 Ca 0.35 -0.91 0.05 0.00 -2.93 0.00 0.00 61.98 58.54 1nr3 s VAL 98 Cb 0.08 -1.95 0.02 0.00 -1.53 0.00 0.00 36.38 33.00 1nr3 s VAL 98 CO 0.15 0.57 0.66 -2.28 -3.33 0.00 0.00 175.10 170.86 1nr3 s HIS 99 N -0.21 2.85 -0.14 1.54 2.46 -1.26 -4.62 115.29 115.91 1nr3 s HIS 99 Ca -0.01 -0.22 -0.04 0.00 0.47 0.00 0.00 55.06 55.26 1nr3 s HIS 99 Cb -0.13 -2.53 0.07 0.00 -0.13 0.00 0.00 32.58 29.85 1nr3 s HIS 99 CO 0.03 -0.60 0.18 1.03 -2.47 0.00 0.00 174.74 172.91 1nr3 s ARG 100 N -4.53 0.10 0.11 2.88 3.00 -1.26 -4.95 118.95 114.30 1nr3 s ARG 100 Ca 0.56 0.39 0.09 0.00 0.00 0.00 0.00 55.73 56.76 1nr3 s ARG 100 Cb -0.10 -0.74 -0.04 0.00 0.00 0.00 0.00 34.95 34.07 1nr3 s ARG 100 CO 0.35 -0.47 -0.17 0.54 0.00 0.00 0.00 175.30 175.55 1nr3 s VAL 101 N 2.30 2.88 -0.61 3.52 0.11 -1.26 -4.98 120.40 122.35 1nr3 s VAL 101 Ca 0.04 -1.44 0.04 0.00 -2.93 0.00 0.00 61.98 57.69 1nr3 s VAL 101 Cb -0.14 -2.31 0.16 0.00 -1.53 0.00 0.00 36.38 32.57 1nr3 s VAL 101 CO -0.09 0.13 0.43 0.54 -3.33 0.00 0.00 175.10 172.78 1nr3 s VAL 102 N -1.12 2.25 0.00 2.04 0.11 -1.26 -3.24 120.40 119.19 1nr3 s VAL 102 Ca 0.18 -3.76 0.00 0.00 -2.93 0.00 0.00 61.98 55.47 1nr3 s VAL 102 Cb -0.11 -2.50 0.00 0.00 -1.53 0.00 0.00 36.38 32.24 1nr3 s VAL 102 CO 0.10 -1.03 0.00 1.17 -3.33 0.00 0.00 175.10 172.01 1nr3 n LYS 103 N 2.35 0.00 -4.38 1.54 4.81 -1.26 -4.77 118.16 116.44 1nr3 n LYS 103 Ca 0.20 0.00 -0.21 0.00 -0.87 0.00 0.00 58.31 57.43 1nr3 n LYS 103 Cb 0.37 0.00 -0.09 0.00 0.02 0.00 0.00 35.03 35.34 1nr3 n LYS 103 CO 0.00 0.00 0.00 -1.12 1.17 0.00 0.00 177.40 177.45 1nr3 s SER 104 N -0.83 1.96 0.04 3.14 0.01 -1.26 -5.05 113.70 111.71 1nr3 s SER 104 Ca 0.00 -1.64 -0.21 0.00 1.31 0.00 0.00 55.95 55.41 1nr3 s SER 104 Cb 0.00 0.46 -0.06 0.00 0.21 0.00 0.00 66.02 66.63 1nr3 s SER 104 CO 0.00 -0.94 0.63 -0.62 0.41 0.00 0.00 173.24 172.72 1nr3 s ASP 105 N -3.45 7.07 0.27 2.44 -1.08 -1.26 -4.47 116.67 116.19 1nr3 s ASP 105 Ca 0.33 1.27 0.02 0.00 -0.52 0.00 0.00 52.55 53.65 1nr3 s ASP 105 Cb 0.04 -2.39 -0.05 0.00 -1.46 0.00 0.00 42.92 39.06 1nr3 s ASP 105 CO 0.19 0.15 0.10 -0.36 0.52 0.00 0.00 175.17 175.77 1nr3 s PHE 106 N -0.52 1.59 -0.20 -5.34 0.40 -0.54 -4.23 117.98 109.15 1nr3 s PHE 106 Ca 0.32 -1.18 -0.19 0.00 -0.60 0.00 0.00 56.93 55.28 1nr3 s PHE 106 Cb -0.19 -0.94 0.05 0.00 0.51 0.00 0.00 43.02 42.45 1nr3 s PHE 106 CO 0.19 -0.32 0.53 -1.21 0.70 0.00 0.00 175.22 175.12 1nr3 s GLU 107 N -4.00 0.63 -0.06 0.44 2.02 0.28 0.41 118.70 118.43 1nr3 s GLU 107 Ca 0.37 0.72 -0.07 0.00 0.02 0.00 0.00 54.97 56.01 1nr3 s GLU 107 Cb 0.08 0.31 0.02 0.00 0.10 0.00 0.00 34.13 34.63 1nr3 s GLU 107 CO 0.14 -0.08 0.19 0.42 0.02 0.00 0.00 175.26 175.95 1nr3 s ILE 108 N 0.25 0.02 0.04 -1.63 1.09 0.19 -1.43 121.20 119.72 1nr3 s ILE 108 Ca -0.00 -0.16 -0.28 0.00 -1.10 0.00 0.00 60.65 59.12 1nr3 s ILE 108 Cb -0.04 -0.32 0.09 0.00 -1.06 0.00 0.00 42.46 41.13 1nr3 s ILE 108 CO 0.01 -0.09 0.90 -0.83 -0.10 0.00 0.00 174.94 174.83 1nr3 s GLY 109 N -0.25 -0.41 0.26 6.18 0.00 -0.48 -0.36 107.32 112.26 1nr3 s GLY 109 Ca -0.03 0.75 0.02 0.00 0.00 0.00 0.00 44.72 45.46 1nr3 s GLY 109 CO 0.01 0.24 0.07 0.54 0.00 0.00 0.00 173.10 173.95 1nr3 s VAL 110 N -3.18 0.73 -0.05 1.40 0.11 0.20 -0.11 120.40 119.51 1nr3 s VAL 110 Ca 0.07 -2.00 0.05 0.00 -2.93 0.00 0.00 61.98 57.16 1nr3 s VAL 110 Cb -0.01 -2.57 -0.07 0.00 -1.53 0.00 0.00 36.38 32.20 1nr3 s VAL 110 CO -0.06 -0.09 0.03 0.35 -3.33 0.00 0.00 175.10 172.00 1nr3 n THR 111 N -0.47 0.31 0.00 5.04 -2.24 -1.25 -0.34 114.28 115.32 1nr3 n THR 111 Ca -0.02 -0.21 0.00 0.00 -2.27 0.00 0.00 64.05 61.55 1nr3 n THR 111 Cb 0.66 -0.68 0.00 0.00 -2.10 0.00 0.00 70.33 68.21 1nr3 n THR 111 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1nr3 n ARG 112 N -2.12 0.00 0.00 -0.78 1.74 -1.26 -2.22 116.66 112.02 1nr3 n ARG 112 Ca -0.07 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.01 1nr3 n ARG 112 Cb 0.59 -0.02 0.00 0.00 -1.02 0.00 0.00 32.46 32.01 1nr3 n ARG 112 CO 0.00 0.00 0.00 -3.47 -1.52 0.00 0.00 177.63 172.64 1nr3 n ASP 113 N -2.43 0.00 -0.01 0.55 4.64 -1.26 -4.15 116.55 113.90 1nr3 n ASP 113 Ca 0.00 0.00 -0.00 0.00 -1.38 0.00 0.00 54.79 53.41 1nr3 n ASP 113 Cb 0.00 0.00 -0.00 0.00 -1.04 0.00 0.00 41.12 40.08 1nr3 n ASP 113 CO 0.00 0.00 0.00 1.23 -0.82 0.00 0.00 177.20 177.61 1nr3 h GLY 114 N 0.00 0.00 -2.20 0.27 0.00 -1.99 -3.39 103.07 95.75 1nr3 h GLY 114 Ca 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 47.33 46.88 1nr3 h GLY 114 CO 0.00 0.00 0.30 -0.54 0.00 0.00 0.00 176.54 176.30 1nr3 s GLU 115 N -1.10 4.18 0.18 4.80 0.41 -1.26 -4.80 118.70 121.11 1nr3 s GLU 115 Ca -0.00 1.03 0.07 0.00 -0.41 0.00 0.00 54.97 55.65 1nr3 s GLU 115 Cb 0.00 -2.23 -0.05 0.00 -1.78 0.00 0.00 34.13 30.08 1nr3 s GLU 115 CO 0.00 -0.00 -0.13 0.96 -0.49 0.00 0.00 175.26 175.60 1nr3 s ILE 116 N -2.16 1.54 -0.01 -1.63 -5.25 -1.26 -3.96 121.20 108.47 1nr3 s ILE 116 Ca 0.60 -2.15 0.03 0.00 -0.99 0.00 0.00 60.65 58.15 1nr3 s ILE 116 Cb -0.09 -1.97 -0.01 0.00 2.95 0.00 0.00 42.46 43.34 1nr3 s ILE 116 CO 0.14 -0.64 -0.11 0.27 -1.79 0.00 0.00 174.94 172.81 1nr3 s ILE 117 N -3.07 0.87 0.04 8.37 -4.36 0.85 -5.00 121.20 118.91 1nr3 s ILE 117 Ca 0.20 -0.47 -0.01 0.00 -0.26 0.00 0.00 60.65 60.11 1nr3 s ILE 117 Cb 0.00 -0.73 -0.03 0.00 1.25 0.00 0.00 42.46 42.95 1nr3 s ILE 117 CO 0.05 0.25 -0.02 0.54 0.24 0.00 0.00 174.94 175.99 1nr3 s VAL 118 N -0.25 0.19 0.08 8.37 0.11 -1.26 -1.38 120.40 126.25 1nr3 s VAL 118 Ca 0.04 -1.55 -0.27 0.00 -2.93 0.00 0.00 61.98 57.27 1nr3 s VAL 118 Cb -0.04 -1.17 0.09 0.00 -1.53 0.00 0.00 36.38 33.72 1nr3 s VAL 118 CO -0.00 -0.85 1.04 -0.62 -3.33 0.00 0.00 175.10 171.33 1nr3 s ASP 119 N -2.51 -0.17 -0.09 3.54 2.15 -0.52 -4.95 116.67 114.12 1nr3 s ASP 119 Ca 0.01 -0.27 0.16 0.00 0.43 0.00 0.00 52.55 52.87 1nr3 s ASP 119 Cb 0.03 0.38 0.53 0.00 -0.30 0.00 0.00 42.92 43.57 1nr3 s ASP 119 CO -0.07 -0.70 1.45 0.00 -0.17 0.00 0.00 175.17 175.68 1nr3 n LEU 120 N -0.43 3.92 -1.64 -1.34 -0.00 -1.26 0.10 117.00 116.36 1nr3 n LEU 120 Ca -0.07 -2.43 0.00 0.00 -0.00 0.00 0.00 56.01 53.51 1nr3 n LEU 120 Cb 0.61 -0.45 0.00 0.00 -0.00 0.00 0.00 43.42 43.58 1nr3 n LEU 120 CO 0.13 0.76 -0.47 -3.20 -0.00 0.00 0.00 177.39 174.60 1nr3 n ASN 121 N 0.52 -8.82 0.00 1.45 2.85 -1.26 -4.23 115.26 105.77 1nr3 n ASN 121 Ca 0.20 1.36 0.00 0.00 -0.11 0.00 0.00 54.58 56.03 1nr3 n ASN 121 Cb 0.73 -5.02 0.00 0.00 1.24 0.00 0.00 39.78 36.74 1nr3 n ASN 121 CO 0.00 0.00 0.00 -1.54 -2.11 0.00 0.00 177.26 173.61