FMO DATABASE

FMODB ID: 1NL9Z

Calculation Name: 2GZ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GZ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q7D028

Base Structure: X-ray

Registration Date: 2023-09-23

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2257082.48844
FMO2-HF: Nuclear repulsion	2178706.096938
FMO2-HF: Total energy	-78376.391502
FMO2-MP2: Total energy	-78603.165246

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:6:SER)

Summations of interaction energy for fragment #1(A:6:SER)

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.
1.562	2.6	-0.008	-0.417	-0.613	0.002

Interaction energy analysis for fragmet #1(A:6:SER)

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 : -0.005

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	8	ARG	1	0.927	0.945	3.887	0.599	1.637	-0.008	-0.417	-0.613	0.002
4	A	9	ALA	0	0.052	0.031	6.075	0.678	0.678	0.000	0.000	0.000	0.000
5	A	10	TRP	0	0.006	0.002	7.077	0.230	0.230	0.000	0.000	0.000	0.000
6	A	11	GLN	0	-0.007	-0.010	10.508	-0.260	-0.260	0.000	0.000	0.000	0.000
7	A	12	ARG	1	0.867	0.925	11.900	0.683	0.683	0.000	0.000	0.000	0.000
8	A	13	MET	0	-0.002	0.020	14.075	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.007	-0.012	17.841	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	15	SER	0	-0.044	-0.044	19.917	0.005	0.005	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.011	0.016	18.337	0.027	0.027	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.904	0.957	17.198	0.208	0.208	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.851	0.898	11.521	0.372	0.372	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.056	0.061	15.368	0.049	0.049	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.816	-0.924	11.860	-0.533	-0.533	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.023	-0.014	10.788	0.046	0.046	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.032	-0.007	11.547	0.072	0.072	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.861	-0.909	14.619	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.030	-0.003	16.577	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.034	-0.006	18.005	0.041	0.041	0.000	0.000	0.000	0.000
21	A	26	PRO	0	0.027	-0.012	20.009	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.025	-0.006	22.411	0.001	0.001	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.900	-0.922	18.499	-0.231	-0.231	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.038	-0.017	20.252	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.826	-0.908	22.684	-0.146	-0.146	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.022	0.024	25.326	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.027	0.018	26.612	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.779	-0.858	21.671	-0.296	-0.296	0.000	0.000	0.000	0.000
29	A	34	ILE	0	0.005	-0.004	23.462	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.011	0.013	25.111	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	36	HIS	0	-0.011	-0.007	23.002	0.016	0.016	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.029	0.026	22.920	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	38	LEU	0	0.028	0.004	23.563	0.002	0.002	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.000	0.016	26.538	0.012	0.012	0.000	0.000	0.000	0.000
35	A	40	ARG	1	0.795	0.880	24.603	0.247	0.247	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.038	-0.002	22.475	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.026	0.017	25.148	0.018	0.018	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.856	0.921	27.378	0.110	0.110	0.000	0.000	0.000	0.000
39	A	44	TRP	0	-0.060	-0.045	29.976	0.004	0.004	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.032	-0.024	27.264	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.035	0.022	28.270	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	47	GLN	0	-0.057	-0.002	30.115	0.002	0.002	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.037	-0.038	33.106	0.006	0.006	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.836	0.896	35.576	0.069	0.069	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.039	0.008	37.985	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.938	-0.951	36.732	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	52	HIS	0	-0.028	-0.015	33.696	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.016	0.007	30.178	0.006	0.006	0.000	0.000	0.000	0.000
49	A	54	PHE	0	0.024	0.011	32.147	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.029	0.021	29.918	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.018	0.002	26.899	0.013	0.013	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.009	0.012	29.805	0.010	0.010	0.000	0.000	0.000	0.000
53	A	58	GLN	0	0.022	-0.012	31.245	0.003	0.003	0.000	0.000	0.000	0.000
54	A	59	HIS	1	0.770	0.877	31.994	0.120	0.120	0.000	0.000	0.000	0.000
55	A	60	CYS	0	-0.059	-0.024	31.240	0.007	0.007	0.000	0.000	0.000	0.000
56	A	61	LEU	0	0.019	0.014	34.122	0.008	0.008	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.013	0.017	37.155	0.008	0.008	0.000	0.000	0.000	0.000
58	A	63	VAL	0	0.000	-0.005	35.676	0.007	0.007	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.755	-0.848	37.273	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	65	THR	0	0.016	0.003	39.093	0.006	0.006	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.038	-0.022	41.189	0.006	0.006	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.013	-0.020	40.134	0.005	0.005	0.000	0.000	0.000	0.000
63	A	68	CYS	0	0.000	-0.010	42.243	0.005	0.005	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.915	0.961	44.677	0.056	0.056	0.000	0.000	0.000	0.000
65	A	70	MET	0	-0.057	-0.034	44.563	0.003	0.003	0.000	0.000	0.000	0.000
66	A	71	CYS	0	-0.076	-0.013	44.144	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	PRO	0	0.035	0.010	46.644	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.011	0.000	48.796	0.001	0.001	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.043	-0.009	43.410	0.001	0.001	0.000	0.000	0.000	0.000
70	A	75	THR	0	-0.050	-0.068	42.435	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.026	-0.010	41.765	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.778	-0.882	38.115	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.783	-0.857	37.325	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.018	0.010	38.213	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	80	GLN	0	-0.012	-0.021	33.884	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	81	MET	0	-0.017	-0.018	33.508	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.042	-0.026	33.727	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.044	-0.008	33.543	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.016	-0.017	29.292	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	85	HIS	0	0.003	0.013	29.274	0.000	0.000	0.000	0.000	0.000	0.000
81	A	86	ASP	-1	-0.826	-0.909	28.347	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.031	0.011	26.578	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.022	0.000	23.009	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	89	GLH	0	-0.047	-0.060	21.855	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	90	TYR	0	-0.036	-0.016	20.787	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.036	-0.012	16.276	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.060	-0.024	17.416	-0.044	-0.044	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.005	0.012	19.510	0.009	0.009	0.000	0.000	0.000	0.000
89	A	94	ASP	-1	-0.821	-0.893	21.484	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	95	MET	0	-0.038	-0.023	23.545	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.033	0.026	25.642	0.012	0.012	0.000	0.000	0.000	0.000
92	A	97	SER	0	0.033	-0.005	28.744	0.002	0.002	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.012	0.007	30.477	0.005	0.005	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.081	0.034	25.607	0.009	0.009	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.881	0.946	24.852	0.132	0.132	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.041	-0.017	27.430	0.005	0.005	0.000	0.000	0.000	0.000
97	A	102	VAL	0	-0.031	-0.010	25.282	0.010	0.010	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.024	0.000	21.018	0.012	0.012	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.038	0.030	21.704	0.002	0.002	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.011	-0.011	23.486	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.024	0.017	19.082	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	107	TYR	0	0.063	0.028	19.282	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.926	0.956	20.458	0.040	0.040	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.052	-0.026	20.832	0.002	0.002	0.000	0.000	0.000	0.000
105	A	110	VAL	0	0.030	0.018	16.995	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.826	-0.915	20.046	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.922	0.965	23.200	0.044	0.044	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.802	0.874	18.090	0.080	0.080	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.037	0.016	18.453	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	115	GLU	-1	-0.810	-0.886	22.202	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.015	0.001	24.843	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	ALA	0	0.001	0.001	21.947	0.004	0.004	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.005	-0.009	23.963	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	HIS	0	-0.062	-0.041	26.049	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	LEU	0	0.003	0.000	26.507	0.006	0.006	0.000	0.000	0.000	0.000
116	A	121	ARG	1	0.805	0.904	25.548	0.146	0.146	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.008	-0.007	27.777	0.000	0.000	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.036	0.020	31.186	0.007	0.007	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.041	-0.001	32.064	0.006	0.006	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.011	-0.014	32.327	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	PRO	0	0.024	0.017	29.136	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	HIS	0	-0.089	-0.058	27.100	0.000	0.000	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.083	0.050	31.657	0.005	0.005	0.000	0.000	0.000	0.000
124	A	129	SER	0	0.022	0.013	34.808	0.003	0.003	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.969	0.966	37.007	0.021	0.021	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.829	-0.887	38.502	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.066	0.047	37.237	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.848	0.894	30.301	0.075	0.075	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.856	-0.898	36.778	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	135	ARG	1	0.774	0.846	39.524	0.043	0.043	0.000	0.000	0.000	0.000
131	A	136	ILE	0	0.026	0.018	34.978	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.870	0.937	34.020	0.069	0.069	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.812	0.890	37.257	0.039	0.039	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.052	0.033	39.314	0.000	0.000	0.000	0.000	0.000	0.000
135	A	140	ASP	-1	-0.806	-0.911	34.447	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.077	-0.048	37.261	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.012	-0.006	39.128	0.001	0.001	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.024	0.012	38.073	0.000	0.000	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.021	-0.007	36.691	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.023	0.005	38.309	0.001	0.001	0.000	0.000	0.000	0.000
141	A	146	PHE	0	0.042	0.014	41.876	0.002	0.002	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.727	-0.829	35.410	-0.103	-0.103	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.011	-0.002	38.736	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.029	-0.023	39.642	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	GLU	-1	-0.842	-0.907	42.067	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.049	-0.013	37.399	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.014	-0.010	35.879	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	153	GLY	0	-0.008	0.005	37.469	0.000	0.000	0.000	0.000	0.000	0.000
149	A	154	PHE	0	-0.059	-0.015	36.263	0.004	0.004	0.000	0.000	0.000	0.000
150	A	155	SER	0	-0.003	-0.038	41.907	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	THR	0	0.035	-0.009	44.900	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.016	0.018	47.088	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.804	-0.866	42.090	-0.049	-0.049	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.022	0.016	42.196	0.000	0.000	0.000	0.000	0.000	0.000
155	A	160	GLN	0	-0.009	-0.012	43.263	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.884	0.946	43.906	0.030	0.030	0.000	0.000	0.000	0.000
157	A	162	PHE	0	-0.044	-0.024	39.196	0.003	0.003	0.000	0.000	0.000	0.000
158	A	163	PHE	0	-0.031	-0.015	36.921	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.016	0.028	41.740	0.000	0.000	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.009	-0.017	45.505	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	166	PRO	0	-0.003	0.010	45.511	0.002	0.002	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.941	0.969	47.941	0.036	0.036	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.004	-0.013	50.996	0.001	0.001	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.017	-0.002	45.365	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	THR	0	-0.024	-0.065	48.836	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.888	0.929	45.369	0.068	0.068	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.855	-0.894	47.299	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	173	MET	0	-0.100	-0.022	46.980	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	PHE	0	0.025	0.002	42.253	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.884	-0.927	41.504	-0.081	-0.081	0.000	0.000	0.000	0.000
171	A	176	ILE	0	-0.045	-0.026	39.130	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.026	0.009	39.425	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.015	0.005	35.537	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	179	LEU	0	0.009	0.017	36.304	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	PRO	0	0.023	0.008	34.037	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	181	SER	0	0.008	-0.012	29.100	0.001	0.001	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.015	-0.017	31.190	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.739	-0.824	32.699	-0.111	-0.111	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.008	-0.002	32.308	0.004	0.004	0.000	0.000	0.000	0.000
180	A	185	GLN	0	0.040	0.016	27.514	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.804	0.867	31.697	0.113	0.113	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.009	0.002	34.920	0.005	0.005	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.008	0.004	29.620	0.004	0.004	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.025	-0.012	30.408	0.001	0.001	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.054	0.034	33.933	0.006	0.006	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.800	0.874	37.245	0.087	0.087	0.000	0.000	0.000	0.000
187	A	192	PHE	0	0.066	0.020	32.143	0.004	0.004	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.872	-0.947	35.560	-0.108	-0.108	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.018	0.002	37.584	0.007	0.007	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.037	-0.017	37.518	0.006	0.006	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.798	-0.874	35.388	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	197	THR	0	-0.021	-0.013	38.575	0.006	0.006	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.031	-0.009	42.049	0.005	0.005	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.783	0.856	34.822	0.082	0.082	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.003	0.017	40.538	0.004	0.004	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.054	-0.037	42.937	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.866	0.934	44.356	0.048	0.048	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.041	-0.020	42.474	0.003	0.003	0.000	0.000	0.000	0.000
199	A	204	GLY	0	-0.014	0.008	45.091	0.003	0.003	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.029	-0.017	45.923	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:SER)