FMO DATABASE

FMODB ID: YNNY2

Calculation Name: 3LCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LCY

Chain ID: A

ChEMBL ID:

UniProt ID: Q8WZ42

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	196
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1963010.309444
FMO2-HF: Nuclear repulsion	1884527.034072
FMO2-HF: Total energy	-78483.275372
FMO2-MP2: Total energy	-78709.295952

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-8.057	-3.368	0.649	-2.573	-2.764	-0.003

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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	4	SER	0	-0.029	-0.024	2.587	-2.486	0.571	0.323	-1.603	-1.777	0.008
4	A	5	GLY	0	0.061	0.031	2.831	-3.123	-1.491	0.326	-0.970	-0.987	-0.011
5	A	6	GLU	-1	-0.923	-0.935	5.512	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.049	0.037	9.006	0.025	0.025	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.024	-0.020	11.705	0.109	0.109	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.053	0.027	14.272	0.015	0.015	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.021	-0.015	16.726	0.037	0.037	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.894	0.952	15.952	0.164	0.164	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.808	0.891	21.443	0.111	0.111	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.743	-0.850	24.328	-0.140	-0.140	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.059	-0.007	25.991	0.013	0.013	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.840	0.895	28.225	0.103	0.103	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.796	-0.885	31.857	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.050	-0.015	33.494	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.052	-0.012	36.410	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.002	-0.015	39.169	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.850	0.925	41.210	0.023	0.023	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.007	0.000	43.461	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.009	0.001	43.493	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.871	-0.904	42.154	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.025	-0.015	36.928	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.012	0.014	35.994	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.006	-0.004	31.927	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.023	0.021	30.350	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.030	0.012	27.044	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.009	0.004	23.802	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.006	-0.001	21.177	0.006	0.006	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.008	0.015	16.660	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.007	-0.002	14.649	0.030	0.030	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.064	0.042	11.657	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.762	0.904	6.803	0.343	0.343	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.160	0.039	5.380	-0.336	-0.336	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.058	-0.005	7.784	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.035	-0.032	11.518	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.911	-0.934	13.579	-0.199	-0.199	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.098	-0.066	15.846	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.861	0.926	19.407	0.223	0.223	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.062	0.008	22.255	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.039	0.017	22.349	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.818	0.891	28.090	0.091	0.091	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.004	-0.007	31.864	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.021	0.013	30.143	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.939	0.978	30.045	0.093	0.093	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.777	-0.864	23.858	-0.171	-0.171	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.053	-0.031	27.868	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.029	0.014	27.297	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.029	0.012	26.684	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.003	-0.001	29.396	0.006	0.006	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.957	0.971	33.001	0.019	0.019	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.811	0.903	35.746	0.056	0.056	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.051	0.021	31.213	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.929	0.958	30.661	0.029	0.029	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.050	-0.019	25.395	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.004	0.013	25.301	0.011	0.011	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.049	0.012	19.035	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.767	-0.852	20.510	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.009	0.007	16.536	0.023	0.023	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.874	0.925	16.255	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.053	-0.046	18.650	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.825	0.902	17.817	0.164	0.164	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.032	-0.030	23.119	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.028	0.036	26.752	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.038	-0.041	28.858	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.009	0.008	32.315	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.064	-0.018	35.064	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.026	-0.033	38.324	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.858	-0.906	40.599	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.945	-0.966	42.155	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.038	-0.004	43.082	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.816	-0.917	41.849	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.795	-0.901	38.621	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.823	-0.859	38.035	-0.061	-0.061	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.017	0.004	37.705	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.026	-0.030	31.857	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.032	-0.020	30.369	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.020	0.019	25.484	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.063	-0.009	22.892	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.032	0.005	19.402	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.028	-0.009	16.660	0.013	0.013	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.041	-0.014	14.086	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.018	-0.029	9.597	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.897	-0.954	5.697	-2.406	-2.406	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.061	-0.010	6.864	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.018	0.005	9.433	0.143	0.143	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.901	-0.937	13.098	-0.426	-0.426	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.074	-0.021	16.057	0.028	0.028	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.876	-0.947	18.904	-0.209	-0.209	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.003	-0.011	22.443	0.015	0.015	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.004	-0.020	25.162	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.060	-0.030	28.727	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.945	0.960	31.872	0.090	0.090	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.022	-0.003	35.266	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.002	-0.017	37.166	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.046	0.035	40.774	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.047	-0.034	43.262	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.024	-0.007	46.389	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.020	0.012	49.520	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.065	-0.024	53.243	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.004	0.001	52.828	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.007	0.008	55.260	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	HIS	0	0.011	-0.015	51.314	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.009	0.024	53.877	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.028	0.011	54.293	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.031	-0.019	51.407	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.017	-0.002	57.870	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.018	0.016	61.062	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.925	0.956	63.608	0.023	0.023	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.890	-0.942	67.131	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.825	0.898	70.243	0.019	0.019	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.015	-0.008	64.105	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.017	-0.007	70.659	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.034	0.022	71.611	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.005	0.003	72.972	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.032	0.014	75.020	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.016	0.004	76.622	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.080	-0.040	71.912	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.008	-0.025	66.805	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.015	-0.003	68.251	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.912	0.926	60.881	0.037	0.037	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.031	-0.003	63.936	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.040	0.024	55.140	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.008	0.001	58.738	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.048	0.049	51.634	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.113	-0.081	52.131	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.029	0.015	49.596	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.006	-0.016	50.506	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.761	0.884	45.369	0.048	0.048	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.085	0.012	47.315	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.008	0.004	48.050	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.041	-0.004	50.459	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.006	0.001	54.063	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.003	0.008	53.856	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.074	-0.042	58.893	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	TRP	0	0.058	0.025	61.223	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.007	-0.003	65.410	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	HIS	1	0.841	0.937	69.093	0.023	0.023	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.027	0.014	72.194	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.023	0.009	73.271	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.882	0.950	71.419	0.026	0.026	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.010	0.009	65.625	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.047	-0.033	66.942	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.025	0.007	65.801	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.031	0.018	61.526	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.011	-0.017	65.672	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.801	-0.887	67.697	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.011	-0.022	69.426	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.021	0.003	66.739	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.025	0.010	61.685	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.009	-0.019	60.349	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.881	-0.902	55.052	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.006	0.000	55.576	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.074	0.037	50.176	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.878	-0.927	46.190	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.038	0.024	45.455	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.040	-0.060	50.807	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.002	-0.006	54.555	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.016	-0.010	57.661	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.013	0.014	59.613	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.032	-0.019	63.024	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	MET	0	-0.035	-0.007	65.146	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.880	0.935	68.247	0.033	0.033	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.000	-0.004	70.663	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.012	0.020	72.194	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.045	0.015	74.981	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.930	0.955	78.145	0.018	0.018	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.961	0.977	80.035	0.019	0.019	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.001	-0.009	77.074	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.051	0.030	72.500	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.032	0.050	74.732	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.011	0.003	76.283	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.876	0.932	73.428	0.018	0.018	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.054	-0.063	68.724	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.821	0.918	66.482	0.023	0.023	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.017	0.021	61.397	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLN	0	0.013	-0.016	62.425	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.029	0.022	56.637	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.010	-0.020	57.781	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.002	-0.004	51.644	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.015	0.003	50.771	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.023	-0.004	47.918	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.037	0.027	53.936	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.001	0.002	57.263	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.009	0.012	58.463	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.869	-0.938	61.115	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.056	0.038	63.698	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.014	-0.022	65.463	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.002	0.006	65.093	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.810	-0.898	69.386	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.011	0.011	70.779	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.831	-0.905	73.407	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.041	-0.028	74.636	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.003	-0.002	77.222	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.859	-0.933	78.622	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.904	0.964	76.883	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)