FMO DATABASE

FMODB ID: 5NN2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1962434.867458
FMO2-HF: Nuclear repulsion	1883953.392056
FMO2-HF: Total energy	-78481.475402
FMO2-MP2: Total energy	-78707.46167

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.
-8.885	-4.177	1.208	-2.892	-3.025	-0.008

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 : 0.016 / 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	-0.034	-0.027	2.346	-2.257	0.640	0.747	-1.748	-1.896	0.006
4	A	5	GLY	0	0.056	0.028	2.747	-3.622	-1.811	0.461	-1.144	-1.129	-0.014
5	A	6	GLU	-1	-1.001	-1.004	5.445	-0.191	-0.191	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.037	0.031	8.951	0.028	0.028	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.038	-0.022	11.751	0.106	0.106	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.059	0.028	14.296	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.018	-0.012	16.699	0.039	0.039	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.901	0.950	16.687	0.197	0.197	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.878	0.951	21.457	0.131	0.131	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.833	-0.917	24.320	-0.168	-0.168	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.080	-0.034	25.995	0.015	0.015	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.917	0.958	28.232	0.117	0.117	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.816	-0.904	31.861	-0.100	-0.100	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.052	-0.019	33.525	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.051	-0.006	36.410	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.006	-0.026	39.153	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.966	0.996	41.205	0.027	0.027	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.002	-0.003	43.458	0.000	0.000	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.001	-0.008	43.506	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.961	-0.967	42.092	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.019	-0.011	36.879	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.021	0.017	35.808	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.028	-0.005	31.956	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.021	0.022	30.147	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.011	-0.001	26.733	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.046	-0.027	23.566	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.029	-0.011	21.291	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.030	0.019	16.518	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.019	-0.015	14.650	0.033	0.033	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.070	0.043	11.663	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.848	0.972	6.883	0.434	0.434	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.167	0.040	5.275	-0.369	-0.369	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.056	-0.014	7.763	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	37	PRO	0	-0.015	-0.015	11.490	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.922	-0.948	13.588	-0.231	-0.231	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.078	-0.052	15.868	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.914	0.972	19.374	0.243	0.243	0.000	0.000	0.000	0.000
40	A	41	TRP	0	0.061	0.016	22.294	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	TYR	0	0.038	0.020	22.297	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.818	0.887	28.142	0.098	0.098	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.000	-0.007	31.917	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.021	0.013	30.220	0.003	0.003	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.935	0.974	30.125	0.096	0.096	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.834	-0.922	24.053	-0.169	-0.169	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.068	-0.036	27.927	0.013	0.013	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.042	0.022	27.247	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.008	-0.003	26.353	0.011	0.011	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.013	0.004	29.411	0.007	0.007	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.953	0.972	33.011	0.021	0.021	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.842	0.914	35.746	0.061	0.061	0.000	0.000	0.000	0.000
53	A	54	TYR	0	0.066	0.028	31.161	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.909	0.938	30.665	0.033	0.033	0.000	0.000	0.000	0.000
55	A	56	MET	0	-0.038	-0.016	25.587	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.007	0.013	25.251	0.009	0.009	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.050	0.012	19.188	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.786	-0.854	20.456	-0.038	-0.038	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.008	0.006	16.484	0.021	0.021	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.888	0.930	16.216	0.032	0.032	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.022	-0.023	18.605	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.826	0.895	18.068	0.191	0.191	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.013	-0.004	23.102	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.020	0.032	26.737	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.037	-0.035	28.857	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.007	0.002	32.309	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.064	-0.012	35.068	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.028	-0.035	38.325	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.847	-0.895	40.608	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.927	-0.961	42.664	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.033	-0.009	43.107	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.858	-0.924	41.885	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.805	-0.894	38.786	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.822	-0.857	38.063	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.011	0.005	37.742	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.024	-0.030	31.957	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.042	-0.026	30.374	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.009	-0.014	25.558	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	CYS	0	-0.070	-0.024	22.663	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.035	0.007	19.441	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.036	-0.013	16.612	0.014	0.014	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.044	0.012	14.137	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.020	-0.011	9.621	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.900	-0.966	5.356	-2.964	-2.964	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.067	-0.007	7.158	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.019	0.003	9.530	0.148	0.148	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.922	-0.969	13.187	-0.440	-0.440	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.059	-0.009	16.129	0.027	0.027	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.884	-0.957	18.959	-0.228	-0.228	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.004	-0.005	22.495	0.015	0.015	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.016	0.016	25.198	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.032	0.003	28.763	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.959	0.966	31.898	0.101	0.101	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.018	0.002	35.292	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.011	-0.023	37.184	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.045	0.031	40.789	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.044	-0.032	43.274	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.026	-0.006	46.394	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.018	0.005	49.527	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.074	-0.021	53.249	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.008	0.002	52.904	0.003	0.003	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.009	0.002	55.283	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	HIS	0	0.024	-0.005	51.444	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.018	0.027	53.850	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.020	0.005	54.320	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.042	-0.025	51.390	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	PRO	0	-0.022	-0.005	57.907	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.025	0.021	61.095	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.912	0.947	63.643	0.024	0.024	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.907	-0.948	67.168	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.903	0.954	70.277	0.020	0.020	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.004	-0.003	64.351	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.017	-0.004	70.707	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.026	0.021	71.669	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.006	0.006	73.032	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.014	0.040	75.086	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.019	0.007	76.693	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.065	-0.035	71.897	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.010	-0.027	66.817	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.022	-0.003	68.071	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.926	0.952	60.888	0.039	0.039	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.027	-0.002	63.988	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.037	0.032	55.200	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.000	0.006	58.749	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.045	0.039	51.797	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.105	-0.055	52.082	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.035	0.020	49.751	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.017	-0.022	50.527	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.749	0.876	45.392	0.053	0.053	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.073	0.006	47.447	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.004	-0.006	48.043	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.034	0.000	50.488	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.003	0.002	54.089	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	MET	0	0.004	0.004	54.146	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.069	-0.038	58.927	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	TRP	0	0.046	0.020	61.262	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	PHE	0	-0.016	-0.008	65.450	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	HIS	1	0.866	0.949	69.131	0.025	0.025	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.010	0.008	72.235	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.025	0.012	73.304	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.926	0.959	73.242	0.026	0.026	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.010	0.010	65.656	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.060	-0.036	67.005	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.022	0.006	65.845	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.009	-0.001	61.959	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.008	-0.016	65.731	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.855	-0.921	67.763	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.058	-0.040	69.497	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.014	0.003	66.757	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.022	0.015	61.675	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.026	-0.025	60.390	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.892	-0.928	54.761	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.014	-0.010	55.533	0.002	0.002	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.078	0.034	50.036	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.880	-0.935	46.277	-0.060	-0.060	0.000	0.000	0.000	0.000
156	A	157	HIS	0	0.034	0.026	45.590	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.012	-0.034	50.851	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.011	0.006	54.600	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.021	-0.039	57.707	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.009	0.015	59.667	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.030	-0.019	62.777	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	MET	0	-0.036	-0.009	65.207	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.999	0.996	67.509	0.036	0.036	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.029	-0.013	70.731	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.003	0.020	72.345	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.073	0.021	75.044	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ARG	1	1.032	1.004	78.203	0.019	0.019	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.954	0.972	80.091	0.021	0.021	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.019	-0.022	76.919	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.027	0.012	72.597	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.046	0.051	74.783	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.006	0.003	76.343	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.961	0.984	73.473	0.019	0.019	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.063	-0.054	68.745	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.962	0.998	66.493	0.025	0.025	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.015	0.024	61.432	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.008	-0.026	62.409	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.031	0.016	56.541	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.002	-0.017	57.798	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.019	0.017	51.881	0.000	0.000	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.015	-0.004	50.778	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.035	-0.013	48.034	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.038	0.026	53.937	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.025	-0.010	57.273	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.026	0.023	58.575	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.954	-0.983	61.131	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.059	0.031	63.749	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.028	-0.029	65.489	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.026	-0.006	65.091	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.887	-0.952	69.423	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	192	VAL	0	0.008	0.007	70.879	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.917	-0.960	73.453	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.050	-0.021	75.065	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.017	-0.016	76.557	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.821	-0.959	78.685	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.912	0.959	77.559	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)