FMO DATABASE

FMODB ID: M3Q9Z

Calculation Name: 3QC1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QC1

Chain ID: A

ChEMBL ID:

UniProt ID: Q61249

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2053934.22804
FMO2-HF: Nuclear repulsion	1976935.249165
FMO2-HF: Total energy	-76998.978875
FMO2-MP2: Total energy	-77224.288028

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.906	2.301	-0.002	-0.494	-0.899	0.001

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	12	ARG	1	0.980	1.000	3.552	2.222	3.634	-0.001	-0.486	-0.925	0.001
4	A	13	LEU	0	0.087	0.051	5.907	0.360	0.360	0.000	0.000	0.000	0.000
5	A	14	PRO	0	-0.064	-0.034	8.490	0.112	0.112	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.872	-0.938	5.022	-1.703	-1.720	-0.001	-0.008	0.026	0.000
7	A	16	LEU	0	-0.018	0.000	8.278	0.272	0.272	0.000	0.000	0.000	0.000
8	A	17	PHE	0	0.017	0.002	10.527	0.145	0.145	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.825	-0.928	12.458	-0.255	-0.255	0.000	0.000	0.000	0.000
10	A	19	THR	0	-0.066	-0.029	10.495	0.111	0.111	0.000	0.000	0.000	0.000
11	A	20	SER	0	0.009	0.001	13.278	0.087	0.087	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.868	0.943	15.734	0.205	0.205	0.000	0.000	0.000	0.000
13	A	22	LYS	1	0.964	0.974	14.535	0.250	0.250	0.000	0.000	0.000	0.000
14	A	23	LEU	0	-0.020	-0.009	15.387	0.034	0.034	0.000	0.000	0.000	0.000
15	A	24	LEU	0	-0.006	0.000	18.693	0.019	0.019	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.849	-0.929	21.389	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.872	-0.930	20.058	0.011	0.011	0.000	0.000	0.000	0.000
18	A	27	VAL	0	-0.056	-0.037	22.539	0.010	0.010	0.000	0.000	0.000	0.000
19	A	28	GLU	-1	-0.986	-1.012	24.882	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	29	VAL	0	-0.055	-0.011	25.831	0.000	0.000	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.050	-0.012	26.583	0.004	0.004	0.000	0.000	0.000	0.000
22	A	31	THR	0	-0.018	-0.007	28.506	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	32	GLU	-1	-0.936	-0.962	28.155	0.043	0.043	0.000	0.000	0.000	0.000
24	A	33	PRO	0	0.040	0.013	31.871	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	34	THR	0	0.077	0.043	29.613	0.006	0.006	0.000	0.000	0.000	0.000
26	A	35	GLY	0	0.001	0.007	29.133	0.004	0.004	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.047	-0.043	28.748	0.008	0.008	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.898	0.941	23.919	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	38	THR	0	0.030	0.018	23.956	0.006	0.006	0.000	0.000	0.000	0.000
30	A	39	ILE	0	0.052	0.035	23.159	0.006	0.006	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.008	-0.020	23.745	0.000	0.000	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.850	-0.902	20.620	0.168	0.168	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.844	0.913	19.128	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	43	VAL	0	0.001	0.009	19.333	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	44	SER	0	-0.013	-0.025	20.103	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.960	0.991	12.100	-0.320	-0.320	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.014	0.002	15.447	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.004	-0.007	16.928	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	48	GLU	-1	-0.931	-0.953	12.963	0.312	0.312	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.039	-0.034	10.831	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.000	0.001	13.009	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.945	-0.946	15.601	0.025	0.025	0.000	0.000	0.000	0.000
43	A	52	LYS	1	0.932	0.973	7.774	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.000	-0.018	11.795	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.033	0.012	12.738	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	55	GLY	0	0.015	0.004	14.081	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	56	MET	0	-0.083	-0.056	6.453	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.019	-0.013	12.252	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.027	-0.001	15.250	0.018	0.018	0.000	0.000	0.000	0.000
50	A	59	GLN	0	-0.066	-0.024	12.873	0.026	0.026	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.092	-0.046	11.987	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.863	-0.925	15.552	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	62	LEU	0	-0.020	-0.023	16.009	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	63	PHE	0	-0.041	-0.035	19.644	0.003	0.003	0.000	0.000	0.000	0.000
55	A	64	SER	0	-0.006	0.032	22.875	0.019	0.019	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.890	0.942	24.554	0.143	0.143	0.000	0.000	0.000	0.000
57	A	66	ASN	0	-0.013	0.022	27.712	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.971	-1.013	29.574	-0.082	-0.082	0.000	0.000	0.000	0.000
59	A	68	ASP	-1	-0.886	-0.946	28.554	-0.140	-0.140	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.035	-0.029	27.469	0.005	0.005	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.934	-0.997	27.649	-0.129	-0.129	0.000	0.000	0.000	0.000
62	A	71	GLU	-1	-0.935	-0.964	27.616	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	72	ILE	0	-0.043	0.030	22.057	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	73	ALA	0	0.047	0.034	19.813	0.005	0.005	0.000	0.000	0.000	0.000
65	A	74	SER	0	0.041	-0.032	21.475	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.049	-0.032	16.768	0.002	0.002	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.883	-0.945	17.012	-0.407	-0.407	0.000	0.000	0.000	0.000
68	A	77	LEU	0	-0.004	0.002	18.761	0.011	0.011	0.000	0.000	0.000	0.000
69	A	78	LYS	1	0.864	0.941	14.471	0.480	0.480	0.000	0.000	0.000	0.000
70	A	79	TYR	0	0.013	-0.018	12.632	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.046	0.034	18.536	0.018	0.018	0.000	0.000	0.000	0.000
72	A	81	MET	0	-0.077	-0.016	21.646	0.026	0.026	0.000	0.000	0.000	0.000
73	A	82	VAL	0	-0.011	0.005	17.068	0.011	0.011	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.051	0.035	20.094	0.018	0.018	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.035	0.020	22.846	0.017	0.017	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.026	-0.006	18.934	0.014	0.014	0.000	0.000	0.000	0.000
77	A	86	GLN	0	0.027	0.006	19.337	0.005	0.005	0.000	0.000	0.000	0.000
78	A	87	GLY	0	0.024	0.039	22.297	0.019	0.019	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.011	-0.002	24.912	0.012	0.012	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.014	-0.010	19.800	0.012	0.012	0.000	0.000	0.000	0.000
81	A	90	THR	0	-0.025	-0.023	24.204	0.017	0.017	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.059	-0.022	25.788	0.012	0.012	0.000	0.000	0.000	0.000
83	A	92	LYS	1	0.905	0.960	26.038	0.003	0.003	0.000	0.000	0.000	0.000
84	A	93	GLN	0	-0.029	-0.003	24.867	0.002	0.002	0.000	0.000	0.000	0.000
85	A	94	VAL	0	-0.037	-0.012	27.667	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	95	ASN	0	0.018	-0.009	29.680	0.007	0.007	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.055	0.032	31.886	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.012	-0.012	34.763	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	98	LYS	1	0.899	0.955	30.823	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	99	ARG	1	0.888	0.934	32.450	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	100	LEU	0	0.045	0.010	33.520	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.872	-0.931	29.253	0.026	0.026	0.000	0.000	0.000	0.000
93	A	102	HIS	0	0.024	0.014	28.454	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	103	LEU	0	0.017	0.028	29.965	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	104	GLN	0	-0.065	-0.044	32.155	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.853	0.920	26.076	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	106	ALA	0	0.011	-0.001	27.762	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	107	ARG	1	0.815	0.889	28.808	0.014	0.014	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.879	-0.940	28.032	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	109	HIS	0	0.031	0.027	22.639	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	110	PHE	0	0.057	0.019	26.556	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	111	VAL	0	-0.026	-0.007	29.093	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	112	HIS	0	0.026	0.021	22.304	0.002	0.002	0.000	0.000	0.000	0.000
104	A	113	PHE	0	0.008	-0.009	24.953	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.000	-0.003	26.789	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	115	THR	0	-0.081	-0.048	28.826	0.001	0.001	0.000	0.000	0.000	0.000
107	A	116	GLN	0	-0.016	-0.021	24.709	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	117	CYS	0	-0.098	-0.026	26.698	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	118	HIS	0	0.048	0.027	25.754	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	120	TYR	0	-0.035	-0.013	31.315	0.004	0.004	0.000	0.000	0.000	0.000
111	A	121	HIS	1	0.946	0.978	33.855	0.092	0.092	0.000	0.000	0.000	0.000
112	A	145	ALA	0	0.028	-0.004	69.470	0.000	0.000	0.000	0.000	0.000	0.000
113	A	146	TYR	0	0.042	0.010	66.981	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	147	PRO	0	0.056	0.046	65.102	0.000	0.000	0.000	0.000	0.000	0.000
115	A	148	ASN	0	0.040	0.007	63.476	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	149	LEU	0	0.061	0.026	62.507	0.000	0.000	0.000	0.000	0.000	0.000
117	A	150	VAL	0	0.022	0.026	60.430	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	151	ALA	0	0.035	0.025	58.969	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	152	MET	0	-0.032	-0.018	57.780	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	153	ALA	0	-0.026	-0.013	57.281	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	154	SER	0	0.017	-0.011	55.402	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	155	GLN	0	-0.015	-0.021	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	156	ARG	1	0.880	0.954	52.848	0.021	0.021	0.000	0.000	0.000	0.000
124	A	157	GLN	0	-0.014	-0.027	51.551	0.000	0.000	0.000	0.000	0.000	0.000
125	A	158	ALA	0	0.115	0.087	49.383	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	159	LYS	1	0.918	0.942	47.182	0.022	0.022	0.000	0.000	0.000	0.000
127	A	160	ILE	0	-0.028	0.002	46.464	0.000	0.000	0.000	0.000	0.000	0.000
128	A	161	GLU	-1	-0.889	-0.967	45.644	-0.038	-0.038	0.000	0.000	0.000	0.000
129	A	162	ARG	1	0.993	1.012	42.352	0.032	0.032	0.000	0.000	0.000	0.000
130	A	163	TYR	0	-0.012	-0.009	41.554	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.933	0.975	40.920	0.041	0.041	0.000	0.000	0.000	0.000
132	A	165	GLN	0	0.047	0.030	39.462	0.000	0.000	0.000	0.000	0.000	0.000
133	A	166	LYS	1	0.944	0.990	35.413	0.044	0.044	0.000	0.000	0.000	0.000
134	A	167	LYS	1	0.981	0.983	36.101	0.037	0.037	0.000	0.000	0.000	0.000
135	A	168	GLU	-1	-0.903	-0.970	36.284	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	169	VAL	0	-0.036	-0.017	32.464	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	170	GLU	-1	-0.900	-0.971	31.700	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	171	HIS	0	0.015	0.021	31.522	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	172	ARG	1	0.843	0.907	32.017	0.089	0.089	0.000	0.000	0.000	0.000
140	A	173	LEU	0	0.012	-0.002	27.309	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	174	SER	0	-0.059	-0.029	27.300	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	175	ALA	0	-0.032	-0.015	28.195	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	176	LEU	0	0.006	-0.005	26.633	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	177	LYS	1	0.875	0.968	21.211	0.133	0.133	0.000	0.000	0.000	0.000
145	A	178	SER	0	0.027	0.004	22.305	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	179	ALA	0	0.043	0.021	21.608	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	180	VAL	0	-0.009	-0.005	21.012	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	181	GLU	-1	-0.918	-0.972	17.858	-0.236	-0.236	0.000	0.000	0.000	0.000
149	A	182	SER	0	-0.067	-0.024	17.042	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	183	GLY	0	-0.033	-0.002	18.391	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	184	GLN	0	-0.052	-0.043	19.505	0.011	0.011	0.000	0.000	0.000	0.000
152	A	185	ALA	0	-0.042	0.001	22.985	0.019	0.019	0.000	0.000	0.000	0.000
153	A	186	ASP	-1	-0.768	-0.846	24.394	-0.161	-0.161	0.000	0.000	0.000	0.000
154	A	187	ASP	-1	-0.806	-0.914	24.445	-0.211	-0.211	0.000	0.000	0.000	0.000
155	A	188	GLU	-1	-0.898	-0.943	26.110	-0.116	-0.116	0.000	0.000	0.000	0.000
156	A	189	ARG	1	0.813	0.863	27.515	0.131	0.131	0.000	0.000	0.000	0.000
157	A	190	VAL	0	-0.019	0.006	21.847	0.001	0.001	0.000	0.000	0.000	0.000
158	A	191	ARG	1	0.906	0.941	24.900	0.179	0.179	0.000	0.000	0.000	0.000
159	A	192	GLU	-1	-0.852	-0.915	26.432	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	193	TYR	0	-0.043	-0.034	22.261	0.015	0.015	0.000	0.000	0.000	0.000
161	A	194	HIS	0	0.043	0.007	20.259	0.017	0.017	0.000	0.000	0.000	0.000
162	A	195	LEU	0	0.025	0.024	25.229	0.009	0.009	0.000	0.000	0.000	0.000
163	A	196	LEU	0	-0.054	-0.020	28.459	0.013	0.013	0.000	0.000	0.000	0.000
164	A	197	HIS	0	-0.009	-0.024	24.549	0.012	0.012	0.000	0.000	0.000	0.000
165	A	198	LEU	0	0.050	0.018	25.056	0.010	0.010	0.000	0.000	0.000	0.000
166	A	199	ARG	1	0.925	0.965	28.053	0.088	0.088	0.000	0.000	0.000	0.000
167	A	200	ARG	1	0.882	0.967	28.779	0.083	0.083	0.000	0.000	0.000	0.000
168	A	201	TRP	0	0.092	0.018	24.397	0.009	0.009	0.000	0.000	0.000	0.000
169	A	202	ILE	0	-0.022	0.011	29.311	0.006	0.006	0.000	0.000	0.000	0.000
170	A	203	ALA	0	-0.030	-0.017	32.276	0.006	0.006	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.049	0.030	29.831	0.004	0.004	0.000	0.000	0.000	0.000
172	A	205	SER	0	0.015	-0.012	29.811	0.005	0.005	0.000	0.000	0.000	0.000
173	A	206	LEU	0	-0.061	-0.023	31.951	0.005	0.005	0.000	0.000	0.000	0.000
174	A	207	GLU	-1	-0.954	-0.976	35.634	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.857	-0.934	31.260	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	209	LEU	0	-0.072	-0.034	32.796	0.005	0.005	0.000	0.000	0.000	0.000
177	A	210	GLU	-1	-0.970	-0.972	35.489	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	211	SER	0	0.002	-0.013	36.604	0.004	0.004	0.000	0.000	0.000	0.000
179	A	212	ILE	0	-0.015	-0.016	32.044	0.005	0.005	0.000	0.000	0.000	0.000
180	A	213	ASP	-1	-0.801	-0.892	36.536	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	214	GLN	0	-0.071	-0.033	39.297	0.002	0.002	0.000	0.000	0.000	0.000
182	A	215	GLU	-1	-0.799	-0.870	37.560	0.008	0.008	0.000	0.000	0.000	0.000
183	A	216	ILE	0	-0.006	-0.015	35.270	0.004	0.004	0.000	0.000	0.000	0.000
184	A	217	LYS	1	0.894	0.944	39.409	0.009	0.009	0.000	0.000	0.000	0.000
185	A	218	ILE	0	0.051	0.029	43.059	0.001	0.001	0.000	0.000	0.000	0.000
186	A	219	LEU	0	-0.017	0.002	38.044	0.002	0.002	0.000	0.000	0.000	0.000
187	A	220	LYS	1	0.852	0.925	38.979	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	221	GLU	-1	-0.927	-0.956	43.093	0.005	0.005	0.000	0.000	0.000	0.000
189	A	222	LYS	1	0.877	0.954	43.137	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)