FMO DATABASE

FMODB ID: ZV79N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1869344.176664
FMO2-HF: Nuclear repulsion	1798849.729345
FMO2-HF: Total energy	-70494.447318
FMO2-MP2: Total energy	-70705.293253

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.
-8.306	-2.675	2.646	-4.142	-4.134	-0.014

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 : -0.001 / q_NPA : 0.007

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	-0.108	-0.054	3.750	-1.191	2.154	-0.032	-1.799	-1.513	0.009
4	A	6	ALA	0	0.045	0.024	6.384	-0.048	-0.048	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.017	-0.006	9.898	0.168	0.168	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.014	0.024	13.287	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.007	-0.001	16.502	0.047	0.047	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.005	-0.009	19.923	0.002	0.002	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.011	-0.012	23.138	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.013	0.024	26.596	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.019	-0.004	30.054	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.050	0.020	32.026	0.008	0.008	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.014	0.005	28.785	0.005	0.005	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.011	-0.001	28.706	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.911	0.953	23.376	0.218	0.218	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.039	0.030	23.375	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.004	-0.006	23.406	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.013	0.004	22.391	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.004	0.011	19.321	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.014	-0.027	18.829	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.824	0.912	20.247	0.174	0.174	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.021	0.014	15.046	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.037	-0.019	15.406	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.025	-0.025	15.745	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.842	-0.888	17.757	-0.242	-0.242	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.036	-0.021	12.549	0.018	0.018	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.011	0.006	11.865	-0.084	-0.084	0.000	0.000	0.000	0.000
28	A	30	PHE	0	-0.023	-0.009	10.034	-0.170	-0.170	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.888	0.940	12.135	1.058	1.058	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.868	0.936	14.162	0.311	0.311	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.023	0.013	13.715	0.036	0.036	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.005	0.009	17.909	0.048	0.048	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.059	0.015	19.827	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.029	-0.017	21.840	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.896	-0.974	23.364	-0.272	-0.272	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.039	0.033	18.382	0.022	0.022	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.018	0.015	22.667	0.016	0.016	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.925	0.972	25.181	0.238	0.238	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.920	-0.955	24.585	-0.269	-0.269	0.000	0.000	0.000	0.000
40	A	42	HIS	0	0.066	0.039	21.008	0.041	0.041	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.020	-0.015	26.340	0.016	0.016	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.068	-0.023	29.704	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.884	0.932	23.647	0.291	0.291	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.034	0.041	30.169	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.046	-0.036	25.579	0.010	0.010	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.031	0.000	26.392	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.018	0.016	21.888	0.015	0.015	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.042	0.009	26.095	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.884	-0.967	28.468	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.881	0.951	27.453	0.156	0.156	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.006	-0.004	26.274	0.008	0.008	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.923	0.979	29.645	0.138	0.138	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.026	0.008	32.536	0.005	0.005	0.000	0.000	0.000	0.000
54	A	56	ILE	0	-0.062	-0.025	29.416	0.007	0.007	0.000	0.000	0.000	0.000
55	A	57	MET	0	0.010	0.007	30.809	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.907	-0.942	33.683	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.853	0.920	33.974	0.112	0.112	0.000	0.000	0.000	0.000
58	A	60	GLY	0	-0.016	-0.002	36.843	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.941	-0.949	33.481	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.065	-0.044	29.987	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	VAL	0	-0.028	-0.019	25.404	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.007	0.017	25.916	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.794	-0.930	22.512	-0.205	-0.205	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.910	-0.962	21.410	-0.201	-0.201	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.029	0.022	20.682	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.047	-0.022	19.906	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.032	-0.039	15.919	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.858	-0.904	16.092	-0.418	-0.418	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.002	-0.011	16.341	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.025	-0.010	13.282	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.867	0.932	11.295	0.257	0.257	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.972	-0.991	11.767	-0.546	-0.546	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.944	-0.967	13.674	-0.654	-0.654	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.054	-0.013	8.096	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.016	-0.017	8.478	0.078	0.078	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.914	-0.949	4.706	-2.712	-2.504	-0.001	-0.014	-0.193	0.000
77	A	79	ARG	1	0.896	0.962	5.678	0.961	0.961	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.022	0.035	8.248	0.260	0.260	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.005	-0.011	11.429	0.062	0.062	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.021	0.017	12.062	0.023	0.023	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.792	-0.924	17.025	-0.250	-0.250	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.025	-0.009	20.724	0.006	0.006	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.032	-0.009	17.357	0.023	0.023	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.038	0.024	17.898	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.899	0.942	20.658	0.252	0.252	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.027	0.013	23.636	0.015	0.015	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.088	0.033	22.840	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.047	0.035	22.161	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.002	-0.012	20.597	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.013	-0.002	18.457	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.929	-0.966	17.286	-0.101	-0.101	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.053	-0.036	16.951	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.006	0.000	13.159	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.804	-0.889	12.802	-0.282	-0.282	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.907	0.957	12.062	0.141	0.141	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.048	0.041	11.040	0.025	0.025	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.026	-0.018	8.457	-0.153	-0.153	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.050	-0.017	7.113	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.956	-0.987	7.863	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.068	-0.032	6.180	0.010	0.010	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.012	0.014	3.470	-1.297	-0.993	0.009	-0.092	-0.221	0.000
102	A	104	THR	0	-0.033	-0.026	2.354	-4.053	-2.397	2.671	-2.232	-2.096	-0.023
103	A	105	ARG	1	0.932	0.963	4.834	0.525	0.643	-0.001	-0.005	-0.111	0.000
104	A	106	LEU	0	0.021	0.011	6.596	-0.236	-0.236	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.057	-0.042	8.232	0.171	0.171	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.006	-0.005	10.945	0.092	0.092	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.017	0.009	14.539	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.016	-0.001	17.420	0.037	0.037	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.000	0.007	19.809	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.047	-0.027	23.433	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.868	-0.932	25.867	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	114	VAL	0	-0.032	-0.023	29.193	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.063	0.037	32.555	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.828	-0.924	36.098	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.879	-0.948	37.679	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.861	-0.938	36.824	-0.071	-0.071	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.073	-0.031	32.548	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.035	0.010	36.684	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.894	0.949	40.089	0.065	0.065	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.861	0.938	32.171	0.104	0.104	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.042	-0.024	35.752	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.030	0.013	38.998	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	ARG	1	1.005	1.026	40.556	0.084	0.084	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.854	0.920	36.480	0.115	0.115	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.000	0.006	40.601	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.923	-0.964	42.643	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.092	-0.050	41.843	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.942	-0.982	38.354	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.005	0.021	43.302	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	ARG	1	0.784	0.890	39.292	0.105	0.105	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.008	-0.010	44.852	0.004	0.004	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.859	-0.920	41.444	-0.093	-0.093	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.915	-0.955	40.846	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	136	ASN	0	0.048	0.032	43.776	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.788	-0.892	44.569	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.907	-0.941	44.089	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.056	-0.044	43.056	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.001	-0.003	38.918	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.906	0.918	39.357	0.057	0.057	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.983	1.013	39.668	0.077	0.077	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.818	0.904	36.861	0.092	0.092	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.005	-0.004	34.662	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.739	-0.834	35.198	-0.070	-0.070	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.001	0.004	34.486	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.036	-0.020	27.140	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.854	0.905	31.058	0.061	0.061	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.919	-0.956	31.754	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.888	0.935	29.938	0.122	0.122	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.047	-0.030	25.924	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.916	-0.951	26.830	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.004	-0.005	27.195	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.005	-0.001	22.175	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.008	-0.004	22.804	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.038	0.025	23.989	0.007	0.007	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.080	-0.061	17.234	0.025	0.025	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.042	-0.006	16.507	0.006	0.006	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.876	-0.916	19.884	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.020	-0.005	22.249	0.017	0.017	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.864	0.931	17.034	0.069	0.069	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.003	0.015	17.466	0.015	0.015	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.033	-0.011	14.201	0.002	0.002	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.028	-0.005	16.881	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.896	0.953	15.931	0.096	0.096	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.855	0.912	20.387	0.050	0.050	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.021	-0.016	21.946	0.007	0.007	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.836	-0.912	24.997	-0.083	-0.083	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.017	-0.017	28.199	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.048	-0.018	29.117	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.039	0.030	31.581	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.058	-0.041	31.457	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.026	-0.008	28.231	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.777	-0.882	26.776	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.868	-0.912	26.541	-0.086	-0.086	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.009	-0.003	25.239	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.070	-0.068	19.107	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.004	0.002	21.943	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.876	0.924	22.518	0.094	0.094	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.006	0.013	18.698	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.897	0.956	16.858	0.207	0.207	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.005	0.002	17.631	0.007	0.007	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.030	-0.010	18.885	0.017	0.017	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.065	-0.044	14.006	0.009	0.009	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.004	0.016	13.863	0.011	0.011	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.031	-0.013	11.268	0.022	0.022	0.000	0.000	0.000	0.000

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