FMO DATABASE

FMODB ID: QVK5Y

Calculation Name: 3CM0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CM0

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SHQ9

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1877491.026423
FMO2-HF: Nuclear repulsion	1806995.281285
FMO2-HF: Total energy	-70495.745138
FMO2-MP2: Total energy	-70706.485481

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-6.383	-0.763	0.503	-3.19	-2.932	-0.008

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.003

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	5	GLN	0	-0.077	-0.037	3.809	-0.820	2.119	-0.014	-1.660	-1.264	0.005
4	A	6	ALA	0	0.049	0.021	6.532	-0.024	-0.024	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.019	0.000	9.983	0.154	0.154	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.004	0.011	13.518	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.011	-0.001	16.770	0.039	0.039	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.011	0.003	20.325	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.048	0.004	23.366	0.000	0.000	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.011	0.020	26.836	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.011	-0.006	30.241	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.055	0.029	32.401	0.007	0.007	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.011	0.008	28.913	0.003	0.003	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.014	0.006	29.053	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.834	0.914	23.838	0.212	0.212	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.054	0.028	23.589	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.006	-0.009	23.797	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.000	-0.006	22.716	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.010	0.010	19.577	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.010	-0.017	19.138	-0.051	-0.051	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.802	0.891	20.455	0.185	0.185	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.019	0.010	15.488	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.005	-0.003	15.782	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.058	-0.039	16.391	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.789	-0.864	18.353	-0.253	-0.253	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.044	-0.020	13.011	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.004	0.005	12.369	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.034	-0.016	9.984	-0.161	-0.161	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.828	0.895	12.605	0.977	0.977	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.861	0.921	14.697	0.313	0.313	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.008	0.019	13.978	0.049	0.049	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.027	-0.056	18.057	0.044	0.044	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.066	0.026	19.885	0.010	0.010	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.012	0.005	22.015	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.804	-0.859	23.929	-0.246	-0.246	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.040	0.027	18.618	0.016	0.016	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.005	0.008	22.747	0.013	0.013	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.853	0.898	25.385	0.230	0.230	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.837	-0.894	24.573	-0.256	-0.256	0.000	0.000	0.000	0.000
40	A	42	HIS	0	0.088	0.055	20.993	0.040	0.040	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.015	-0.012	26.261	0.016	0.016	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.063	-0.020	29.733	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.786	0.869	24.083	0.277	0.277	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.022	0.031	29.992	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.031	-0.028	25.419	0.012	0.012	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.008	-0.023	26.724	0.006	0.006	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.006	0.015	22.362	0.013	0.013	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.054	0.020	26.454	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.782	-0.877	28.787	-0.119	-0.119	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.890	0.951	28.260	0.128	0.128	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.009	0.001	26.689	0.006	0.006	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.791	0.872	29.942	0.126	0.126	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.008	0.000	32.908	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.051	-0.019	29.419	0.006	0.006	0.000	0.000	0.000	0.000
55	A	57	MET	0	0.021	-0.001	30.792	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.876	-0.933	33.961	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.731	0.845	35.156	0.098	0.098	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.009	0.005	36.830	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.861	-0.894	33.239	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.041	-0.028	30.026	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.004	-0.005	25.682	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.018	0.022	26.192	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.772	-0.905	22.505	-0.188	-0.188	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.896	-0.947	21.079	-0.176	-0.176	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.035	0.019	20.432	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.053	-0.024	20.177	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.022	-0.025	15.466	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.807	-0.862	16.163	-0.358	-0.358	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.018	-0.012	16.738	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.055	-0.021	13.290	-0.049	-0.049	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.769	0.843	11.763	0.179	0.179	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.937	-0.974	12.310	-0.441	-0.441	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.849	-0.917	14.020	-0.699	-0.699	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.046	-0.014	8.795	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.003	-0.004	8.135	0.044	0.044	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.855	-0.918	5.422	-2.098	-2.098	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.827	0.919	5.886	1.122	1.122	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.003	0.023	8.677	0.221	0.221	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.012	-0.011	11.774	0.076	0.076	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.034	0.019	12.306	0.024	0.024	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.755	-0.885	17.399	-0.240	-0.240	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.008	0.010	21.138	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.010	-0.003	16.953	0.019	0.019	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.043	0.028	18.184	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.839	0.897	20.803	0.253	0.253	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.010	0.015	23.735	0.015	0.015	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.075	0.025	23.121	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.036	0.026	22.221	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.024	-0.029	20.532	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.010	0.005	18.497	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.826	-0.891	17.363	-0.079	-0.079	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.052	-0.027	17.247	0.010	0.010	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.010	0.013	13.259	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.769	-0.866	12.864	-0.245	-0.245	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.828	0.891	12.145	0.093	0.093	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.054	0.040	11.122	0.026	0.026	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.024	-0.016	8.521	-0.146	-0.146	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.025	-0.011	7.183	-0.082	-0.082	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.960	-0.979	7.968	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.044	-0.023	6.080	0.040	0.040	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.011	0.012	3.146	-1.367	-0.880	0.044	-0.198	-0.332	-0.001
102	A	104	THR	0	-0.022	-0.019	2.871	-3.305	-1.233	0.474	-1.327	-1.220	-0.012
103	A	105	ARG	1	0.940	0.967	4.534	0.602	0.724	-0.001	-0.005	-0.116	0.000
104	A	106	LEU	0	0.014	0.005	6.382	-0.162	-0.162	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.062	-0.034	7.983	0.159	0.159	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.002	-0.018	11.135	0.094	0.094	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.024	-0.006	14.666	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.031	0.017	17.602	0.037	0.037	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.001	0.005	20.116	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.015	-0.005	23.733	0.011	0.011	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.846	-0.913	26.184	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.022	-0.025	29.392	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.040	0.026	32.903	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.792	-0.881	36.518	-0.073	-0.073	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.863	-0.944	38.050	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.830	-0.901	37.233	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.063	-0.024	32.807	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.041	0.012	36.890	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.851	0.906	40.398	0.070	0.070	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.804	0.897	32.107	0.112	0.112	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.041	-0.021	35.821	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.030	0.017	39.024	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.999	1.013	41.546	0.083	0.083	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.742	0.859	36.862	0.109	0.109	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.003	-0.006	40.951	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.919	-0.959	43.069	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.071	-0.037	42.411	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.838	-0.911	38.890	-0.113	-0.113	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.014	0.014	43.660	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.767	0.875	39.469	0.104	0.104	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.003	-0.021	45.775	0.004	0.004	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.801	-0.857	41.509	-0.092	-0.092	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.832	-0.898	40.510	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	136	ASN	0	0.029	0.008	43.520	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.795	-0.885	44.482	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.778	-0.871	44.213	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.030	-0.039	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.032	-0.013	39.246	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.830	0.876	39.343	0.059	0.059	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.866	0.925	39.664	0.068	0.068	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.767	0.859	37.083	0.092	0.092	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.031	-0.013	34.675	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.748	-0.840	34.954	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.004	0.003	35.308	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.047	-0.034	27.205	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.800	0.870	31.214	0.063	0.063	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.908	-0.955	31.653	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.899	0.945	30.162	0.113	0.113	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.052	-0.033	25.976	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.870	-0.916	26.945	-0.069	-0.069	0.000	0.000	0.000	0.000
151	A	153	PRO	0	0.003	-0.007	27.330	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.011	-0.003	22.601	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.005	-0.001	22.713	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.051	0.028	23.696	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.076	-0.059	17.884	0.022	0.022	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.005	-0.020	16.146	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.850	-0.899	19.660	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.025	-0.011	22.015	0.014	0.014	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.807	0.903	16.840	0.090	0.090	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.014	0.006	17.262	0.012	0.012	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.029	-0.015	13.865	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.018	0.001	16.808	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.827	0.918	15.595	0.160	0.160	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.808	0.869	20.501	0.064	0.064	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.028	-0.017	22.475	0.005	0.005	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.787	-0.876	25.489	-0.097	-0.097	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.040	0.004	28.571	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.069	-0.029	29.851	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.045	0.021	32.152	0.005	0.005	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.062	-0.048	31.942	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.016	-0.007	28.916	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.779	-0.876	26.863	-0.170	-0.170	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.787	-0.848	26.641	-0.100	-0.100	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.028	-0.007	26.090	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.046	-0.054	19.558	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.020	0.009	22.250	-0.014	-0.014	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.776	0.867	22.705	0.105	0.105	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.010	0.008	19.397	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.872	0.916	16.990	0.255	0.255	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.019	-0.002	17.994	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	ALA	0	0.001	0.007	19.287	0.012	0.012	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.038	-0.027	14.561	0.009	0.009	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.001	0.024	14.310	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.029	0.002	11.595	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)