FMO DATABASE

FMODB ID: 14QZZ

Calculation Name: 2Z84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z84

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CZP0

Base Structure: X-ray

Registration Date: 2023-06-21

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	210
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2378204.770423
FMO2-HF: Nuclear repulsion	2296996.703365
FMO2-HF: Total energy	-81208.067058
FMO2-MP2: Total energy	-81440.137649

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:7:SER)

Summations of interaction energy for fragment #1(A:7: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.
0.682	1.887	-0.014	-0.575	-0.615	0.001

Interaction energy analysis for fragmet #1(A:7:SER)

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 : -0.029

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	9	LEU	0	-0.007	0.009	3.869	2.231	3.436	-0.014	-0.575	-0.615	0.001
4	A	10	GLU	-1	-0.845	-0.903	5.332	-2.327	-2.327	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.030	0.000	8.180	0.216	0.216	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.019	-0.010	11.830	-0.097	-0.097	0.000	0.000	0.000	0.000
7	A	13	LYS	1	0.906	0.961	14.695	0.565	0.565	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.810	-0.877	16.528	-0.268	-0.268	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.003	0.004	18.501	0.012	0.012	0.000	0.000	0.000	0.000
10	A	16	HIS	0	0.127	0.085	21.028	0.016	0.016	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.046	-0.022	22.121	0.010	0.010	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.024	0.002	24.564	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.025	0.007	27.317	0.010	0.010	0.000	0.000	0.000	0.000
14	A	20	PRO	0	-0.006	0.008	29.488	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	21	VAL	0	0.032	0.012	33.228	0.000	0.000	0.000	0.000	0.000	0.000
16	A	22	PRO	0	-0.030	-0.017	35.264	0.004	0.004	0.000	0.000	0.000	0.000
17	A	23	CYS	0	-0.048	-0.028	37.568	0.004	0.004	0.000	0.000	0.000	0.000
18	A	24	HIS	0	0.002	-0.007	40.604	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.905	-0.948	43.112	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	26	PRO	0	-0.052	-0.024	39.498	0.002	0.002	0.000	0.000	0.000	0.000
21	A	27	ALA	0	0.034	0.029	41.966	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.770	0.856	41.705	0.060	0.060	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.006	-0.010	34.532	0.001	0.001	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.000	0.006	35.350	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.005	-0.016	28.983	0.004	0.004	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.042	0.004	25.133	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	33	SER	0	0.022	0.022	27.821	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	34	GLY	0	0.010	0.002	24.346	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	35	HIS	1	0.797	0.870	19.474	0.313	0.313	0.000	0.000	0.000	0.000
30	A	36	TYR	0	0.019	-0.019	19.073	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.018	-0.004	12.598	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	38	TYR	0	-0.021	-0.038	16.492	0.032	0.032	0.000	0.000	0.000	0.000
33	A	39	TYR	0	0.067	0.022	13.055	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	40	HIS	0	-0.053	-0.047	15.979	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	41	TYR	0	0.022	-0.027	17.714	0.019	0.019	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.005	-0.006	16.636	0.014	0.014	0.000	0.000	0.000	0.000
37	A	43	CYS	0	-0.094	-0.007	13.727	0.054	0.054	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.805	-0.896	10.881	0.052	0.052	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.016	-0.001	11.371	0.061	0.061	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.058	-0.021	12.975	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.797	-0.879	16.058	0.133	0.133	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.735	-0.865	19.188	0.050	0.050	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.846	0.889	21.328	-0.169	-0.169	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.018	-0.003	23.735	0.003	0.003	0.000	0.000	0.000	0.000
45	A	51	TRP	0	-0.030	0.000	21.732	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.048	0.014	22.352	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	53	CYM	-1	-0.808	-0.763	22.625	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	54	GLY	0	0.045	0.046	24.185	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	55	TYR	0	-0.021	-0.036	20.923	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.733	0.834	15.432	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	57	THR	0	-0.008	-0.025	20.378	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.036	0.018	21.850	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	59	GLN	0	-0.030	-0.008	15.204	0.007	0.007	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.013	-0.026	18.423	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.054	-0.017	19.832	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	62	CYS	0	-0.020	-0.010	18.879	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.045	-0.014	16.540	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	64	TRP	0	-0.049	0.003	18.042	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.024	0.012	21.259	0.003	0.003	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.053	0.015	18.305	0.005	0.005	0.000	0.000	0.000	0.000
61	A	67	GLY	0	-0.019	-0.023	16.995	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	68	GLN	0	-0.041	-0.033	13.420	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	69	SER	0	0.090	0.029	9.654	0.004	0.004	0.000	0.000	0.000	0.000
64	A	70	SER	0	-0.058	-0.026	9.891	0.064	0.064	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.033	0.022	11.159	0.031	0.031	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.052	-0.003	13.714	0.097	0.097	0.000	0.000	0.000	0.000
67	A	73	PRO	0	0.008	0.021	13.965	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.081	0.032	14.634	0.018	0.018	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.046	0.009	15.301	0.007	0.007	0.000	0.000	0.000	0.000
70	A	76	PRO	0	0.014	-0.001	16.621	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.052	-0.018	17.450	0.002	0.002	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.022	0.018	18.877	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.001	-0.007	21.684	0.012	0.012	0.000	0.000	0.000	0.000
74	A	80	GLY	0	-0.016	-0.012	22.392	0.004	0.004	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.000	0.013	23.330	0.002	0.002	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.008	-0.004	24.971	0.005	0.005	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.853	-0.931	26.255	0.007	0.007	0.000	0.000	0.000	0.000
78	A	84	ALA	0	-0.065	-0.034	26.770	0.003	0.003	0.000	0.000	0.000	0.000
79	A	85	MET	0	-0.050	-0.011	27.314	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.006	0.013	30.949	0.002	0.002	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.883	-0.945	30.685	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	88	LYS	1	0.786	0.881	29.348	0.029	0.029	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.007	0.012	31.972	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	90	PRO	0	0.021	-0.012	30.227	0.001	0.001	0.000	0.000	0.000	0.000
85	A	91	GLY	0	-0.009	0.004	28.626	0.005	0.005	0.000	0.000	0.000	0.000
86	A	92	PHE	0	0.007	0.006	26.490	0.007	0.007	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.932	0.975	19.036	0.020	0.020	0.000	0.000	0.000	0.000
88	A	94	GLY	0	-0.025	-0.010	22.551	0.010	0.010	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.077	-0.035	23.545	0.011	0.011	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.954	0.967	23.594	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	97	ASN	0	-0.006	0.003	26.409	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	98	TRP	0	0.020	0.023	26.808	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	99	ILE	0	-0.040	-0.013	24.621	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	GLY	0	0.075	0.028	28.696	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	CYS	0	-0.053	-0.018	29.423	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	102	VAL	0	0.023	0.033	30.861	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.702	-0.843	28.069	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.014	0.012	26.358	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.050	-0.050	27.031	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	106	LEU	0	0.054	0.032	29.126	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	107	CYS	0	-0.043	-0.023	23.832	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.040	-0.034	23.660	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.971	-0.971	25.513	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	110	HIS	0	0.000	-0.012	23.113	0.004	0.004	0.000	0.000	0.000	0.000
105	A	111	PHE	0	-0.091	-0.057	19.837	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	112	GLY	0	-0.002	0.016	21.817	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	113	GLY	0	-0.006	0.007	22.944	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	114	PRO	0	-0.053	-0.025	23.263	0.017	0.017	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.020	0.002	26.198	0.016	0.016	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.070	0.019	29.500	0.000	0.000	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.938	0.966	30.113	0.090	0.090	0.000	0.000	0.000	0.000
112	A	118	LEU	0	0.045	0.016	33.049	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	CYS	0	-0.081	-0.024	35.231	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	HIS	0	-0.002	-0.013	37.167	0.003	0.003	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.001	0.012	38.721	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	122	PRO	0	0.049	0.028	41.475	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.893	0.956	44.236	0.016	0.016	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.000	-0.002	46.498	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	125	VAL	0	-0.001	-0.007	46.021	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.039	0.022	43.398	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.023	-0.020	37.621	0.001	0.001	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.708	0.820	41.675	0.033	0.033	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.038	0.027	44.556	0.001	0.001	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.816	-0.886	39.990	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.784	-0.897	40.174	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.765	-0.855	40.415	-0.066	-0.066	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.809	0.888	38.443	0.063	0.063	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.010	-0.007	33.741	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	135	TYR	0	0.002	-0.045	36.059	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	136	SER	0	-0.012	-0.004	37.332	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	137	HIS	0	-0.034	0.003	30.737	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	138	PHE	0	-0.012	0.000	29.788	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.008	-0.020	33.131	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	140	THR	0	-0.084	-0.047	35.666	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.008	0.009	31.411	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	142	GLY	0	-0.044	-0.016	30.401	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.046	0.004	27.043	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	144	PRO	0	-0.006	-0.012	23.543	0.017	0.017	0.000	0.000	0.000	0.000
139	A	145	VAL	0	-0.013	0.018	26.838	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	146	MET	0	-0.007	0.007	27.078	0.001	0.001	0.000	0.000	0.000	0.000
141	A	147	VAL	0	-0.020	-0.023	28.849	0.003	0.003	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.027	0.004	30.271	0.001	0.001	0.000	0.000	0.000	0.000
143	A	149	GLY	0	0.045	0.022	31.338	0.001	0.001	0.000	0.000	0.000	0.000
144	A	150	ASP	-1	-0.882	-0.955	32.192	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.047	-0.028	35.390	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.792	-0.876	34.117	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.020	0.004	32.117	0.003	0.003	0.000	0.000	0.000	0.000
148	A	154	GLN	0	-0.058	-0.051	29.636	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.003	-0.044	26.716	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.777	0.864	27.604	0.037	0.037	0.000	0.000	0.000	0.000
151	A	157	ALA	0	-0.010	0.004	25.195	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.001	0.004	27.232	0.005	0.005	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.009	-0.016	24.690	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.037	0.011	28.654	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	161	ILE	0	-0.046	-0.010	32.054	0.006	0.006	0.000	0.000	0.000	0.000
156	A	162	CYS	0	-0.002	0.009	35.771	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	163	GLU	-1	-0.789	-0.834	38.479	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	164	GLY	0	0.081	0.043	41.997	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	165	PRO	0	-0.014	-0.022	44.358	0.000	0.000	0.000	0.000	0.000	0.000
160	A	166	GLY	0	-0.027	0.003	47.617	0.001	0.001	0.000	0.000	0.000	0.000
161	A	167	SER	0	-0.022	-0.029	45.894	0.002	0.002	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.883	-0.929	43.872	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.010	-0.001	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.077	-0.077	37.122	0.005	0.005	0.000	0.000	0.000	0.000
165	A	171	VAL	0	0.023	-0.003	33.950	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.031	0.004	27.923	0.004	0.004	0.000	0.000	0.000	0.000
167	A	173	ILE	0	0.003	-0.010	29.335	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.001	0.001	21.717	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	175	ASP	-1	-0.755	-0.862	25.330	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	176	PRO	0	-0.001	0.023	21.773	0.005	0.005	0.000	0.000	0.000	0.000
171	A	177	HIS	1	0.815	0.835	21.835	0.015	0.015	0.000	0.000	0.000	0.000
172	A	178	TYR	0	0.007	0.020	18.325	0.005	0.005	0.000	0.000	0.000	0.000
173	A	179	TRP	0	0.032	0.001	18.948	0.009	0.009	0.000	0.000	0.000	0.000
174	A	180	GLY	0	-0.002	0.013	17.404	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	181	THR	0	0.014	-0.018	12.443	0.047	0.047	0.000	0.000	0.000	0.000
176	A	182	PRO	0	-0.030	0.016	15.135	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.856	0.897	15.451	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	184	ASN	0	0.002	-0.009	15.944	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	185	ARG	1	0.910	0.940	17.972	0.236	0.236	0.000	0.000	0.000	0.000
180	A	186	CYS	0	0.017	0.014	20.360	0.005	0.005	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.786	-0.871	19.921	0.036	0.036	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.012	-0.001	18.793	0.008	0.008	0.000	0.000	0.000	0.000
183	A	189	GLN	0	-0.080	-0.059	23.012	0.010	0.010	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.035	-0.016	26.014	0.005	0.005	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.024	-0.010	25.942	0.006	0.006	0.000	0.000	0.000	0.000
186	A	192	GLY	0	-0.003	0.008	27.915	0.005	0.005	0.000	0.000	0.000	0.000
187	A	193	TRP	0	-0.011	0.002	23.645	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	194	VAL	0	-0.014	-0.017	23.141	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.036	0.011	26.092	0.005	0.005	0.000	0.000	0.000	0.000
190	A	196	TRP	0	-0.005	0.011	29.729	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	197	GLN	0	0.013	0.005	31.123	0.008	0.008	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.922	0.968	35.430	0.036	0.036	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.077	0.039	38.254	0.003	0.003	0.000	0.000	0.000	0.000
194	A	200	LYS	1	0.923	0.961	39.439	0.025	0.025	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.042	-0.032	38.040	0.003	0.003	0.000	0.000	0.000	0.000
196	A	202	VAL	0	-0.026	0.011	34.081	0.002	0.002	0.000	0.000	0.000	0.000
197	A	203	PHE	0	0.021	0.000	34.768	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	ASP	-1	-0.761	-0.851	39.213	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	205	SER	0	0.006	0.018	42.163	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	206	ASN	0	-0.058	-0.038	45.441	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	207	SER	0	0.000	-0.015	41.143	0.003	0.003	0.000	0.000	0.000	0.000
202	A	208	PHE	0	-0.050	-0.025	41.524	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	209	TYR	0	0.029	0.023	36.184	0.001	0.001	0.000	0.000	0.000	0.000
204	A	210	ASN	0	-0.008	0.010	34.674	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	211	LEU	0	0.021	-0.014	33.320	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	212	CYS	0	-0.026	-0.007	29.556	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	213	PHE	0	0.015	0.005	30.128	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	214	THR	0	0.011	-0.004	25.782	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	215	ARG	1	0.819	0.896	28.886	0.120	0.120	0.000	0.000	0.000	0.000
210	A	216	LEU	0	0.035	0.026	24.718	-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:7:SER)