FMO DATABASE

FMODB ID: 5J31Z

Calculation Name: 1YQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q4Q7K6

Base Structure: X-ray

Registration Date: 2023-09-21

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1816520.5146
FMO2-HF: Nuclear repulsion	1743607.214482
FMO2-HF: Total energy	-72913.300118
FMO2-MP2: Total energy	-73124.739658

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:14:ALA)

Summations of interaction energy for fragment #1(A:14: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.
-9.968	-3.301	3.422	-4.616	-5.474	-0.035

Interaction energy analysis for fragmet #1(A:14:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.016

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	16	ASP	-1	-0.853	-0.920	2.645	-11.694	-5.597	1.612	-3.717	-3.993	-0.033
4	A	17	ALA	0	0.075	0.030	2.334	0.922	1.175	1.807	-0.786	-1.274	-0.002
5	A	18	ALA	0	-0.027	-0.014	4.104	0.948	1.265	0.003	-0.113	-0.207	0.000
6	A	19	LEU	0	0.014	0.013	6.149	0.736	0.736	0.000	0.000	0.000	0.000
7	A	20	ALA	0	0.023	0.024	7.117	0.426	0.426	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.776	-0.870	7.888	-0.552	-0.552	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.037	-0.016	9.649	0.200	0.200	0.000	0.000	0.000	0.000
10	A	23	THR	0	0.026	-0.016	11.312	0.167	0.167	0.000	0.000	0.000	0.000
11	A	24	ARG	1	0.751	0.860	11.755	0.656	0.656	0.000	0.000	0.000	0.000
12	A	25	ARG	1	0.841	0.900	11.093	0.836	0.836	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.870	-0.926	15.931	-0.415	-0.415	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.007	-0.003	17.144	0.054	0.054	0.000	0.000	0.000	0.000
15	A	28	GLU	-1	-0.903	-0.943	16.609	-0.363	-0.363	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.974	-0.985	19.847	-0.287	-0.287	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.730	-0.853	21.635	-0.231	-0.231	0.000	0.000	0.000	0.000
18	A	31	MET	0	-0.100	-0.037	22.684	0.037	0.037	0.000	0.000	0.000	0.000
19	A	32	GLY	0	-0.035	-0.009	24.213	0.021	0.021	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.742	0.838	25.949	0.231	0.231	0.000	0.000	0.000	0.000
21	A	34	SER	0	-0.056	-0.033	28.019	0.005	0.005	0.000	0.000	0.000	0.000
22	A	35	ASP	-1	-0.889	-0.928	30.291	-0.171	-0.171	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.800	0.888	26.285	0.220	0.220	0.000	0.000	0.000	0.000
24	A	37	PRO	0	0.002	-0.001	31.235	0.011	0.011	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.913	-0.951	33.717	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	39	GLN	0	-0.032	-0.007	36.292	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	40	PRO	0	-0.005	0.014	37.570	0.006	0.006	0.000	0.000	0.000	0.000
28	A	41	THR	0	0.006	-0.014	41.125	0.000	0.000	0.000	0.000	0.000	0.000
29	A	42	PRO	0	-0.009	0.002	43.540	0.000	0.000	0.000	0.000	0.000	0.000
30	A	43	PRO	0	0.028	0.011	45.666	0.003	0.003	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.000	-0.013	49.276	0.000	0.000	0.000	0.000	0.000	0.000
32	A	45	GLY	0	-0.036	-0.026	51.755	0.001	0.001	0.000	0.000	0.000	0.000
33	A	46	TRP	0	-0.018	0.000	47.355	0.001	0.001	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.038	-0.023	43.451	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	48	VAL	0	0.029	0.018	40.180	0.000	0.000	0.000	0.000	0.000	0.000
36	A	49	VAL	0	-0.008	0.005	40.564	0.000	0.000	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.799	0.888	30.290	0.159	0.159	0.000	0.000	0.000	0.000
38	A	51	LYS	1	0.937	0.967	36.349	0.107	0.107	0.000	0.000	0.000	0.000
39	A	52	PRO	0	-0.002	-0.009	34.875	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	53	GLY	0	-0.011	-0.014	30.701	0.001	0.001	0.000	0.000	0.000	0.000
41	A	54	THR	0	-0.055	-0.013	30.292	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	55	CYS	0	0.044	0.026	29.716	0.001	0.001	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.010	0.003	32.501	0.003	0.003	0.000	0.000	0.000	0.000
44	A	57	PHE	0	-0.009	-0.010	33.990	0.000	0.000	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.778	-0.854	39.058	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.013	0.004	42.811	0.000	0.000	0.000	0.000	0.000	0.000
47	A	60	THR	0	-0.020	-0.012	45.311	0.004	0.004	0.000	0.000	0.000	0.000
48	A	61	LYS	1	0.913	0.954	48.239	0.061	0.061	0.000	0.000	0.000	0.000
49	A	62	SER	0	-0.010	-0.009	51.821	0.000	0.000	0.000	0.000	0.000	0.000
50	A	63	PHE	0	-0.042	-0.030	55.334	0.000	0.000	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.925	-0.960	58.139	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	65	GLY	0	-0.047	-0.018	60.388	0.002	0.002	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.806	-0.870	57.439	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	67	ASP	-1	-0.884	-0.933	53.048	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	68	LEU	0	-0.034	-0.017	52.200	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	69	VAL	0	-0.044	-0.040	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	70	VAL	0	0.012	0.016	45.432	0.000	0.000	0.000	0.000	0.000	0.000
58	A	71	ARG	1	0.770	0.853	41.492	0.082	0.082	0.000	0.000	0.000	0.000
59	A	72	TYR	0	0.032	0.010	38.139	0.003	0.003	0.000	0.000	0.000	0.000
60	A	73	SER	0	-0.051	-0.055	34.789	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	74	THR	0	0.049	0.023	32.096	0.004	0.004	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.066	-0.018	30.298	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	76	GLN	0	-0.014	-0.022	29.921	0.015	0.015	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.855	-0.924	31.375	-0.148	-0.148	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.059	-0.035	29.564	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.862	-0.909	31.315	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.781	0.863	34.355	0.126	0.126	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.024	0.030	32.859	0.001	0.001	0.000	0.000	0.000	0.000
69	A	82	ASN	0	-0.071	-0.052	34.757	0.004	0.004	0.000	0.000	0.000	0.000
70	A	83	SER	0	0.004	0.016	38.348	0.003	0.003	0.000	0.000	0.000	0.000
71	A	84	HIS	0	0.019	0.014	36.686	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	85	ASN	0	-0.020	-0.016	39.935	0.010	0.010	0.000	0.000	0.000	0.000
73	A	86	ILE	0	-0.024	-0.017	41.381	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	87	PHE	0	-0.017	-0.004	41.177	0.002	0.002	0.000	0.000	0.000	0.000
75	A	88	VAL	0	-0.002	0.000	46.153	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	TYR	0	0.011	-0.003	45.548	0.002	0.002	0.000	0.000	0.000	0.000
77	A	90	ILE	0	-0.007	-0.010	50.825	0.000	0.000	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.041	-0.023	53.543	0.000	0.000	0.000	0.000	0.000	0.000
79	A	92	GLN	0	0.044	0.022	55.547	0.002	0.002	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.951	0.959	58.905	0.039	0.039	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.076	-0.053	60.771	0.001	0.001	0.000	0.000	0.000	0.000
82	A	95	GLY	0	0.027	0.027	57.129	0.001	0.001	0.000	0.000	0.000	0.000
83	A	96	GLN	0	-0.017	-0.002	56.425	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	97	THR	0	-0.028	-0.014	52.318	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.010	0.012	55.218	0.000	0.000	0.000	0.000	0.000	0.000
86	A	99	GLN	0	-0.014	-0.024	47.644	0.000	0.000	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.000	0.001	51.248	0.002	0.002	0.000	0.000	0.000	0.000
88	A	101	ASP	-1	-0.813	-0.878	47.215	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.011	-0.029	47.234	0.003	0.003	0.000	0.000	0.000	0.000
90	A	103	SER	0	-0.026	-0.023	44.327	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	104	ILE	0	-0.047	-0.004	43.053	0.004	0.004	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.824	-0.910	43.251	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.945	-0.978	44.418	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	107	GLY	0	-0.037	-0.007	46.057	0.002	0.002	0.000	0.000	0.000	0.000
95	A	108	GLU	-1	-0.969	-0.973	47.453	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	109	LEU	0	-0.043	-0.028	48.122	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.034	0.030	48.753	0.004	0.004	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.033	-0.025	49.534	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	112	ASN	0	-0.012	-0.013	47.077	0.004	0.004	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.066	-0.054	50.367	0.002	0.002	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.040	0.017	52.050	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	115	ARG	1	0.830	0.920	49.928	0.063	0.063	0.000	0.000	0.000	0.000
103	A	116	PHE	0	-0.001	-0.013	55.164	0.000	0.000	0.000	0.000	0.000	0.000
104	A	117	TYR	0	0.017	-0.007	49.724	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.878	-0.940	55.745	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.919	-0.958	53.498	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	120	ALA	0	0.045	0.011	52.566	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.008	0.017	49.573	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.028	-0.011	48.878	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.005	0.013	49.582	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	124	LYS	1	0.897	0.953	46.737	0.060	0.060	0.000	0.000	0.000	0.000
112	A	125	ASP	-1	-0.867	-0.915	45.007	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	126	THR	0	-0.042	-0.031	39.805	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.052	0.013	39.450	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.017	0.010	39.047	0.003	0.003	0.000	0.000	0.000	0.000
116	A	129	GLU	-1	-0.820	-0.903	40.976	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	130	ALA	0	-0.003	0.015	43.889	0.004	0.004	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.785	-0.874	42.419	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.038	-0.018	44.872	0.002	0.002	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.858	0.912	46.469	0.060	0.060	0.000	0.000	0.000	0.000
121	A	134	ARG	1	0.749	0.834	44.231	0.076	0.076	0.000	0.000	0.000	0.000
122	A	135	ASN	0	-0.049	-0.016	44.911	0.000	0.000	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.971	-0.976	49.305	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.041	-0.011	52.373	0.003	0.003	0.000	0.000	0.000	0.000
125	A	138	TYR	0	0.002	-0.004	53.635	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	139	THR	0	0.052	0.024	51.501	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	GLY	0	0.007	0.029	53.930	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	141	PRO	0	-0.044	-0.026	56.447	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	LEU	0	0.024	0.011	54.086	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	VAL	0	0.028	0.013	54.147	0.002	0.002	0.000	0.000	0.000	0.000
131	A	144	HIS	0	-0.017	-0.009	55.443	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.961	-0.990	57.247	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.069	-0.018	58.680	0.002	0.002	0.000	0.000	0.000	0.000
134	A	147	ASP	-1	-0.905	-0.948	61.824	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	148	TYR	0	-0.004	-0.019	61.480	0.000	0.000	0.000	0.000	0.000	0.000
136	A	149	ASP	-1	-0.892	-0.948	63.154	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.015	0.002	62.087	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	LEU	0	0.067	0.027	56.759	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	ASN	0	0.045	0.032	59.597	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	153	CYS	0	-0.070	-0.033	61.216	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.002	0.001	56.946	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	MET	0	0.045	0.025	53.263	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	156	THR	0	-0.018	-0.021	57.509	0.000	0.000	0.000	0.000	0.000	0.000
144	A	157	TYR	0	-0.111	-0.066	57.826	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.021	0.018	53.260	0.000	0.000	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.883	-0.937	55.551	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.905	0.945	56.624	0.045	0.045	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.760	0.872	55.220	0.052	0.052	0.000	0.000	0.000	0.000
149	A	162	GLY	0	-0.054	-0.021	53.764	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.020	-0.017	50.175	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.797	-0.909	51.109	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	165	GLU	-1	-0.801	-0.905	49.768	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.780	0.887	48.186	0.069	0.069	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.044	-0.014	45.596	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	168	GLY	0	0.048	0.016	45.251	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.883	-0.943	43.650	-0.086	-0.086	0.000	0.000	0.000	0.000
157	A	170	PHE	0	-0.001	-0.008	41.465	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	171	VAL	0	0.014	0.002	40.341	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.004	0.025	39.148	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	173	LEU	0	0.005	-0.002	37.783	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	174	TYR	0	-0.031	-0.032	36.265	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	175	SER	0	-0.018	-0.026	35.033	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.005	0.003	33.101	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	177	TRP	0	-0.025	-0.001	32.060	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	178	ALA	0	0.004	-0.008	31.421	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	179	GLU	-1	-0.878	-0.916	27.571	-0.229	-0.229	0.000	0.000	0.000	0.000
167	A	180	GLN	0	-0.043	-0.027	26.190	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.046	-0.028	26.573	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.783	-0.878	25.736	-0.204	-0.204	0.000	0.000	0.000	0.000
170	A	183	TYR	0	0.007	0.008	20.366	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	184	GLU	-1	-0.750	-0.859	21.677	-0.277	-0.277	0.000	0.000	0.000	0.000
172	A	185	ALA	0	-0.013	0.007	21.029	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	186	TRP	0	-0.012	-0.003	17.943	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.018	0.015	17.111	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	188	THR	0	-0.027	-0.027	16.078	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	189	THR	0	-0.099	-0.053	16.217	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	190	MET	0	-0.011	-0.005	12.659	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	191	ASN	0	-0.023	-0.002	11.896	-0.052	-0.052	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.944	0.973	11.251	0.227	0.227	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.080	-0.039	11.221	0.023	0.023	0.000	0.000	0.000	0.000
181	A	194	ALA	0	-0.005	0.017	7.866	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	195	SER	0	-0.122	-0.068	6.730	-0.069	-0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ALA)