FMO DATABASE

FMODB ID: 4J31N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1809308.864768
FMO2-HF: Nuclear repulsion	1736396.074906
FMO2-HF: Total energy	-72912.789861
FMO2-MP2: Total energy	-73124.11187

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.
-8.522	-2.521	2.377	-3.659	-4.72	-0.023

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 : 0.025 / q_NPA : 0.015

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	-0.888	-0.950	2.496	-9.481	-4.653	1.229	-2.853	-3.205	-0.020
4	A	17	ALA	0	0.046	0.027	2.388	0.172	1.104	1.145	-0.764	-1.313	-0.003
5	A	18	ALA	0	-0.010	-0.011	3.928	1.006	1.247	0.003	-0.042	-0.202	0.000
6	A	19	LEU	0	0.001	0.008	6.352	0.700	0.700	0.000	0.000	0.000	0.000
7	A	20	ALA	0	0.027	0.018	7.256	0.384	0.384	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.798	-0.879	8.210	-0.670	-0.670	0.000	0.000	0.000	0.000
9	A	22	ALA	0	-0.023	-0.007	10.146	0.206	0.206	0.000	0.000	0.000	0.000
10	A	23	THR	0	0.039	0.011	11.552	0.152	0.152	0.000	0.000	0.000	0.000
11	A	24	ARG	1	0.788	0.879	11.954	0.710	0.710	0.000	0.000	0.000	0.000
12	A	25	ARG	1	0.848	0.901	10.543	0.939	0.939	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.881	-0.931	16.075	-0.424	-0.424	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.023	-0.015	16.984	0.054	0.054	0.000	0.000	0.000	0.000
15	A	28	GLU	-1	-0.923	-0.951	17.049	-0.379	-0.379	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.967	-0.978	20.071	-0.311	-0.311	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.742	-0.875	21.858	-0.240	-0.240	0.000	0.000	0.000	0.000
18	A	31	MET	0	-0.093	-0.036	23.007	0.038	0.038	0.000	0.000	0.000	0.000
19	A	32	GLY	0	-0.038	-0.011	24.667	0.022	0.022	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.762	0.866	26.419	0.233	0.233	0.000	0.000	0.000	0.000
21	A	34	SER	0	-0.051	-0.036	28.519	0.006	0.006	0.000	0.000	0.000	0.000
22	A	35	ASP	-1	-0.900	-0.931	30.678	-0.174	-0.174	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.815	0.895	26.442	0.219	0.219	0.000	0.000	0.000	0.000
24	A	37	PRO	0	0.010	-0.002	31.230	0.011	0.011	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.920	-0.952	33.911	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	39	GLN	0	-0.043	-0.022	36.311	0.001	0.001	0.000	0.000	0.000	0.000
27	A	40	PRO	0	0.002	0.018	37.625	0.006	0.006	0.000	0.000	0.000	0.000
28	A	41	THR	0	0.000	-0.012	41.121	0.000	0.000	0.000	0.000	0.000	0.000
29	A	42	PRO	0	-0.031	-0.008	43.494	0.001	0.001	0.000	0.000	0.000	0.000
30	A	43	PRO	0	0.032	0.004	45.784	0.003	0.003	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.002	-0.003	49.434	0.000	0.000	0.000	0.000	0.000	0.000
32	A	45	GLY	0	-0.046	-0.024	52.106	0.001	0.001	0.000	0.000	0.000	0.000
33	A	46	TRP	0	-0.011	-0.002	47.866	0.001	0.001	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.011	0.000	43.946	0.000	0.000	0.000	0.000	0.000	0.000
35	A	48	VAL	0	0.027	0.020	40.186	0.000	0.000	0.000	0.000	0.000	0.000
36	A	49	VAL	0	-0.013	-0.004	41.187	0.000	0.000	0.000	0.000	0.000	0.000
37	A	50	ARG	1	0.908	0.961	30.911	0.152	0.152	0.000	0.000	0.000	0.000
38	A	51	LYS	1	0.954	0.985	36.607	0.104	0.104	0.000	0.000	0.000	0.000
39	A	52	PRO	0	-0.003	-0.017	35.360	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	53	GLY	0	-0.006	-0.006	31.098	0.001	0.001	0.000	0.000	0.000	0.000
41	A	54	THR	0	-0.059	-0.014	30.429	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	55	CYS	0	0.069	0.041	30.294	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.040	-0.014	33.071	0.003	0.003	0.000	0.000	0.000	0.000
44	A	57	PHE	0	-0.018	-0.020	34.323	0.001	0.001	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.774	-0.850	39.394	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.010	0.004	43.137	0.000	0.000	0.000	0.000	0.000	0.000
47	A	60	THR	0	-0.020	-0.017	45.702	0.004	0.004	0.000	0.000	0.000	0.000
48	A	61	LYS	1	0.920	0.952	48.702	0.060	0.060	0.000	0.000	0.000	0.000
49	A	62	SER	0	0.001	0.009	52.257	0.000	0.000	0.000	0.000	0.000	0.000
50	A	63	PHE	0	-0.032	-0.026	55.857	0.000	0.000	0.000	0.000	0.000	0.000
51	A	64	GLU	-1	-0.910	-0.952	58.623	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	65	GLY	0	-0.068	-0.034	60.958	0.001	0.001	0.000	0.000	0.000	0.000
53	A	66	GLU	-1	-0.821	-0.872	57.762	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	67	ASP	-1	-0.906	-0.958	53.382	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	68	LEU	0	-0.039	-0.024	52.555	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	69	VAL	0	-0.037	-0.035	46.414	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	70	VAL	0	0.013	0.024	45.503	0.001	0.001	0.000	0.000	0.000	0.000
58	A	71	ARG	1	0.766	0.841	41.715	0.082	0.082	0.000	0.000	0.000	0.000
59	A	72	TYR	0	0.044	0.022	38.390	0.003	0.003	0.000	0.000	0.000	0.000
60	A	73	SER	0	-0.029	-0.033	34.967	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	74	THR	0	0.041	0.014	32.239	0.005	0.005	0.000	0.000	0.000	0.000
62	A	75	ASN	0	-0.047	-0.006	30.048	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	76	GLN	0	-0.024	-0.026	30.361	0.012	0.012	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.918	-0.963	31.108	-0.154	-0.154	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.032	-0.017	29.414	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.871	-0.923	30.896	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	80	LYS	1	0.815	0.897	34.147	0.122	0.122	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.027	0.020	32.948	0.000	0.000	0.000	0.000	0.000	0.000
69	A	82	ASN	0	-0.049	-0.044	34.902	0.002	0.002	0.000	0.000	0.000	0.000
70	A	83	SER	0	0.024	0.030	38.473	0.005	0.005	0.000	0.000	0.000	0.000
71	A	84	HIS	0	0.045	0.020	36.977	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	85	ASN	0	-0.022	-0.010	40.285	0.009	0.009	0.000	0.000	0.000	0.000
73	A	86	ILE	0	-0.021	-0.013	41.663	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	87	PHE	0	-0.039	-0.009	41.363	0.002	0.002	0.000	0.000	0.000	0.000
75	A	88	VAL	0	0.005	0.006	46.323	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	TYR	0	-0.005	-0.022	45.854	0.001	0.001	0.000	0.000	0.000	0.000
77	A	90	ILE	0	-0.005	-0.002	51.176	0.000	0.000	0.000	0.000	0.000	0.000
78	A	91	THR	0	-0.030	-0.022	53.814	0.000	0.000	0.000	0.000	0.000	0.000
79	A	92	GLN	0	0.004	0.002	55.964	0.002	0.002	0.000	0.000	0.000	0.000
80	A	93	LYS	1	1.009	0.989	58.889	0.038	0.038	0.000	0.000	0.000	0.000
81	A	94	ASN	0	-0.079	-0.052	60.766	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	95	GLY	0	0.046	0.034	57.495	0.001	0.001	0.000	0.000	0.000	0.000
83	A	96	GLN	0	-0.026	-0.003	56.745	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	97	THR	0	-0.035	-0.015	52.490	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	98	MET	0	-0.018	0.010	55.272	0.000	0.000	0.000	0.000	0.000	0.000
86	A	99	GLN	0	-0.015	-0.018	47.571	0.000	0.000	0.000	0.000	0.000	0.000
87	A	100	ALA	0	-0.012	-0.012	51.282	0.002	0.002	0.000	0.000	0.000	0.000
88	A	101	ASP	-1	-0.792	-0.882	47.293	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	102	LEU	0	-0.015	-0.028	47.411	0.003	0.003	0.000	0.000	0.000	0.000
90	A	103	SER	0	-0.017	-0.023	44.733	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	104	ILE	0	-0.068	-0.026	43.214	0.004	0.004	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.867	-0.923	43.702	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.926	-0.965	44.692	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	107	GLY	0	-0.061	-0.023	45.953	0.003	0.003	0.000	0.000	0.000	0.000
95	A	108	GLU	-1	-0.950	-0.964	47.495	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	109	LEU	0	-0.047	-0.026	48.574	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	VAL	0	0.040	0.033	49.142	0.004	0.004	0.000	0.000	0.000	0.000
98	A	111	LEU	0	-0.043	-0.029	49.827	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	112	ASN	0	-0.002	-0.013	47.527	0.003	0.003	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.072	-0.052	50.428	0.001	0.001	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.030	0.021	52.276	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	115	ARG	1	0.899	0.971	49.682	0.064	0.064	0.000	0.000	0.000	0.000
103	A	116	PHE	0	-0.005	-0.018	55.001	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	TYR	0	0.003	-0.017	49.689	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.872	-0.944	55.847	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.974	-0.987	53.797	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	120	ALA	0	0.023	0.000	52.526	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.015	0.014	49.708	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	LEU	0	0.020	0.022	48.974	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.000	0.011	49.480	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	124	LYS	1	0.895	0.946	46.761	0.060	0.060	0.000	0.000	0.000	0.000
112	A	125	ASP	-1	-0.880	-0.909	45.146	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	126	THR	0	-0.024	-0.021	39.814	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.012	-0.011	39.333	0.003	0.003	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.019	0.003	38.716	0.001	0.001	0.000	0.000	0.000	0.000
116	A	129	GLU	-1	-0.860	-0.934	40.666	-0.059	-0.059	0.000	0.000	0.000	0.000
117	A	130	ALA	0	-0.022	-0.006	43.807	0.003	0.003	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.788	-0.866	42.308	-0.078	-0.078	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.022	-0.017	44.509	0.002	0.002	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.902	0.950	46.068	0.061	0.061	0.000	0.000	0.000	0.000
121	A	134	ARG	1	0.774	0.857	44.172	0.076	0.076	0.000	0.000	0.000	0.000
122	A	135	ASN	0	-0.063	-0.032	44.459	0.001	0.001	0.000	0.000	0.000	0.000
123	A	136	GLU	-1	-0.965	-0.963	48.903	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.061	-0.021	52.181	0.003	0.003	0.000	0.000	0.000	0.000
125	A	138	TYR	0	-0.005	-0.010	53.822	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	139	THR	0	0.039	0.010	51.156	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	GLY	0	0.002	0.020	53.910	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	141	PRO	0	-0.057	-0.027	56.451	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	LEU	0	0.024	0.009	54.238	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	143	VAL	0	0.040	0.010	54.365	0.002	0.002	0.000	0.000	0.000	0.000
131	A	144	HIS	0	-0.019	-0.007	55.488	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.958	-0.988	57.260	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	146	LEU	0	-0.075	-0.017	58.803	0.002	0.002	0.000	0.000	0.000	0.000
134	A	147	ASP	-1	-0.897	-0.943	61.801	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	148	TYR	0	-0.022	-0.030	61.572	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	149	ASP	-1	-0.898	-0.950	63.503	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	150	LEU	0	-0.010	-0.005	62.004	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	LEU	0	0.064	0.026	56.854	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	ASN	0	0.044	0.034	59.600	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	153	CYS	0	-0.056	-0.034	61.410	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	VAL	0	-0.013	-0.007	57.177	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	MET	0	0.058	0.032	53.542	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	156	THR	0	-0.005	0.003	57.626	0.000	0.000	0.000	0.000	0.000	0.000
144	A	157	TYR	0	-0.074	-0.045	58.086	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.007	-0.004	53.711	0.000	0.000	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.891	-0.936	55.840	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.884	0.936	56.948	0.045	0.045	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.758	0.870	55.826	0.052	0.052	0.000	0.000	0.000	0.000
149	A	162	GLY	0	-0.049	-0.025	53.855	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	163	VAL	0	-0.008	0.001	50.464	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	164	ASP	-1	-0.778	-0.910	51.657	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	165	GLU	-1	-0.864	-0.941	50.112	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.853	0.933	48.779	0.067	0.067	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.049	-0.008	46.078	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	168	GLY	0	0.045	0.012	45.704	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	169	GLU	-1	-0.923	-0.960	44.019	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.017	0.004	41.690	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	171	VAL	0	0.022	0.011	40.621	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.010	0.025	39.452	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	173	LEU	0	0.016	0.003	38.102	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	174	TYR	0	-0.051	-0.038	36.586	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	175	SER	0	-0.010	-0.029	35.383	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.000	0.006	33.467	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	177	TRP	0	-0.009	0.006	32.228	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	178	ALA	0	-0.007	-0.016	31.581	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	179	GLU	-1	-0.882	-0.920	27.647	-0.230	-0.230	0.000	0.000	0.000	0.000
167	A	180	GLN	0	-0.056	-0.038	25.995	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	181	GLN	0	-0.066	-0.039	26.558	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	182	ASP	-1	-0.885	-0.947	26.083	-0.208	-0.208	0.000	0.000	0.000	0.000
170	A	183	TYR	0	-0.001	0.016	20.475	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	184	GLU	-1	-0.756	-0.867	21.809	-0.276	-0.276	0.000	0.000	0.000	0.000
172	A	185	ALA	0	-0.009	-0.001	21.208	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	186	TRP	0	-0.017	-0.009	17.772	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	187	LEU	0	0.024	0.019	17.104	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	188	THR	0	-0.024	-0.018	16.104	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	189	THR	0	-0.084	-0.049	16.249	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	190	MET	0	-0.005	0.005	12.910	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	191	ASN	0	-0.040	-0.015	11.877	-0.046	-0.046	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.951	0.975	11.398	0.228	0.228	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.079	-0.039	11.120	0.032	0.032	0.000	0.000	0.000	0.000
181	A	194	ALA	0	-0.034	-0.003	8.007	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	195	SER	0	-0.090	-0.037	7.035	-0.039	-0.039	0.000	0.000	0.000	0.000

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