FMO DATABASE

FMODB ID: LNZJ9

Calculation Name: 2O8V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8V

Chain ID: A

ChEMBL ID:

UniProt ID: P17854

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2844938.113008
FMO2-HF: Nuclear repulsion	2754809.029366
FMO2-HF: Total energy	-90129.083642
FMO2-MP2: Total energy	-90398.457442

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
1.021	2.278	-0.009	-0.504	-0.744	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.021

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	LEU	0	0.023	0.011	3.811	0.092	1.349	-0.009	-0.504	-0.744	0.002
4	A	5	ASP	-1	-0.814	-0.908	6.056	1.756	1.756	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.025	-0.024	8.260	-0.349	-0.349	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.052	-0.033	11.855	-0.130	-0.130	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.078	0.048	10.394	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.020	-0.013	9.995	-0.125	-0.125	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.084	-0.051	13.177	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.956	-0.951	15.450	0.242	0.242	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.005	0.005	13.080	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.015	0.012	17.232	0.009	0.009	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.956	0.968	18.916	0.022	0.022	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.006	-0.009	20.365	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.775	-0.901	16.907	-0.108	-0.108	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.888	0.965	15.296	-0.108	-0.108	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.058	-0.036	15.554	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.001	0.001	17.394	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.048	0.028	11.968	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.009	-0.021	12.223	-0.097	-0.097	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.026	0.001	13.522	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.926	-0.957	12.080	-0.662	-0.662	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.016	-0.003	9.483	-0.131	-0.131	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.013	-0.033	11.494	0.047	0.047	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.012	0.017	14.909	0.035	0.035	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.860	-0.918	11.873	-0.617	-0.617	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.003	-0.001	11.854	0.053	0.053	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.845	-0.894	15.226	-0.170	-0.170	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.797	0.889	15.997	0.562	0.562	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.038	0.004	13.693	0.015	0.015	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.818	-0.907	18.331	-0.205	-0.205	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.036	-0.034	19.324	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.850	-0.948	19.841	-0.107	-0.107	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.033	0.022	16.970	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.750	0.836	15.146	0.198	0.198	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.016	-0.008	14.934	0.010	0.010	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.014	0.009	15.068	0.043	0.043	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.005	0.000	7.994	0.163	0.163	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.001	-0.011	10.552	0.011	0.011	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.045	-0.029	12.110	0.121	0.121	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.857	-0.900	8.541	1.184	1.184	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.034	-0.022	6.100	-0.523	-0.523	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.051	-0.015	6.960	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.014	-0.003	9.409	0.123	0.123	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.014	-0.003	11.090	-0.162	-0.162	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.826	-0.909	14.348	0.300	0.300	0.000	0.000	0.000	0.000
47	A	48	TYR	0	0.036	0.023	11.806	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.005	0.004	18.428	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.010	0.007	21.592	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.013	0.017	24.115	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.013	0.000	26.810	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.018	-0.013	29.707	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.030	-0.003	31.972	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.044	0.025	34.478	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.009	-0.016	36.448	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.068	0.028	31.795	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.013	0.018	31.338	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.054	0.021	30.778	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.008	0.018	28.149	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.025	0.005	25.946	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.009	0.003	26.056	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.039	0.015	27.350	0.012	0.012	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.035	-0.002	22.540	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.018	-0.015	21.219	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.010	0.001	22.828	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.054	-0.014	24.832	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.060	-0.027	18.834	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.883	0.941	16.953	-0.243	-0.243	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.036	0.012	21.661	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.892	-0.940	24.218	0.116	0.116	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.019	0.015	20.838	0.023	0.023	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.011	-0.019	22.710	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.024	0.025	25.286	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.040	-0.020	25.012	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.013	0.002	28.950	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.026	-0.016	31.188	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.855	-0.907	33.836	0.043	0.043	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.024	-0.052	37.541	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.015	0.023	39.451	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.104	-0.069	42.657	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.013	0.010	37.956	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.009	-0.004	42.631	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.039	0.019	43.764	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.813	-0.925	45.007	0.016	0.016	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.035	-0.008	39.045	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.018	-0.024	40.157	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.950	0.968	40.963	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.044	0.026	36.436	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.023	-0.017	35.795	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.924	-0.962	37.246	0.043	0.043	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.983	-0.967	39.674	0.010	0.010	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.025	-0.029	34.414	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.052	-0.039	33.647	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.870	-0.908	34.909	0.040	0.040	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.938	0.974	36.240	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.095	-0.076	31.068	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.840	0.928	31.281	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.001	0.008	29.030	0.003	0.003	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.038	0.032	26.416	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.018	-0.019	29.013	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.843	0.924	27.775	-0.126	-0.126	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.022	0.009	31.236	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.074	-0.066	29.593	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.988	1.005	34.087	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.021	0.002	36.733	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.005	0.004	38.406	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.785	-0.878	39.807	0.065	0.065	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.020	-0.008	42.633	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.082	0.038	44.945	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.045	0.020	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.018	-0.008	45.769	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.004	-0.008	41.920	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.822	-0.898	47.064	0.029	0.029	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.022	0.007	50.281	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.789	0.902	43.274	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.072	-0.056	43.777	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.040	0.023	49.384	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.901	0.950	49.057	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.009	-0.005	43.914	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	TRP	0	-0.030	-0.017	46.078	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.883	-0.952	47.220	0.017	0.017	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.086	-0.034	48.492	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.032	0.022	48.028	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.024	-0.003	42.907	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.776	-0.886	42.737	0.024	0.024	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.002	0.013	43.068	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.009	-0.021	40.990	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.957	-0.971	38.527	0.028	0.028	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.874	0.950	38.725	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.020	-0.032	40.193	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.037	-0.012	36.398	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.914	-0.951	35.214	0.072	0.072	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.001	0.002	35.348	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.066	-0.036	37.552	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.850	0.934	33.559	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.034	-0.021	30.398	0.007	0.007	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.769	-0.848	30.647	0.116	0.116	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.047	0.020	31.315	0.011	0.011	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.009	0.005	26.876	0.013	0.013	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.128	-0.084	26.680	0.023	0.023	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.811	0.895	26.850	-0.091	-0.091	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.034	0.022	27.652	0.014	0.014	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.044	-0.033	21.714	0.013	0.013	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.945	0.972	22.835	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.845	-0.896	24.346	0.173	0.173	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.044	-0.027	23.705	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.062	-0.028	20.124	0.035	0.035	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.011	0.009	18.811	0.047	0.047	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.061	-0.029	14.139	0.012	0.012	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.021	0.010	14.034	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.021	-0.042	16.281	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.024	0.021	16.258	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.001	-0.014	20.855	0.012	0.012	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.009	-0.007	23.690	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.077	-0.032	25.247	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.864	0.914	25.802	0.045	0.045	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.730	0.830	21.459	0.176	0.176	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.818	-0.893	28.508	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.038	-0.006	30.252	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.029	0.001	32.827	0.004	0.004	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.064	0.001	32.305	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.009	-0.006	26.897	0.007	0.007	0.000	0.000	0.000	0.000
163	A	164	ARG	1	1.021	1.016	27.178	0.098	0.098	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.062	0.030	24.963	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.053	-0.026	24.395	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.062	-0.032	23.170	0.012	0.012	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.026	-0.006	18.100	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.064	0.037	16.990	0.031	0.031	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.006	0.026	11.740	0.036	0.036	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.002	-0.023	16.267	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.036	0.038	13.475	0.023	0.023	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.054	-0.007	17.801	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.939	0.963	21.427	-0.101	-0.101	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.022	0.019	17.985	0.017	0.017	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.009	-0.003	16.856	0.043	0.043	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.047	-0.003	10.241	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.802	0.917	15.686	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.050	0.008	15.482	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.071	-0.042	18.187	0.032	0.032	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.079	0.041	19.691	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.023	0.011	20.821	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.003	-0.011	21.300	0.013	0.013	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.829	-0.891	23.422	-0.167	-0.167	0.000	0.000	0.000	0.000
184	A	185	TRP	0	-0.011	-0.001	24.734	0.015	0.015	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.744	-0.859	28.138	-0.079	-0.079	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.018	-0.033	31.872	0.007	0.007	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.903	0.976	34.920	0.077	0.077	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.014	-0.013	28.906	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.031	-0.008	29.790	0.003	0.003	0.000	0.000	0.000	0.000
190	A	191	TYR	0	-0.010	0.005	32.615	0.006	0.006	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.011	-0.015	34.063	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.001	0.011	27.754	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.005	-0.018	32.664	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.028	-0.008	35.285	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.927	0.964	30.320	0.085	0.085	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.029	0.021	29.073	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.010	0.014	34.441	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.100	-0.040	32.097	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.952	0.961	36.825	0.012	0.012	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.043	0.014	36.886	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	HIS	0	-0.006	0.004	38.796	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.035	-0.003	40.423	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.005	0.009	43.507	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.062	-0.032	40.805	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.952	-0.969	43.447	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.913	-0.958	46.310	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.024	-0.021	47.197	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.101	-0.045	44.478	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.046	0.039	41.763	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.015	-0.037	38.641	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.047	0.036	39.628	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.021	-0.037	39.004	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.736	-0.807	39.980	0.033	0.033	0.000	0.000	0.000	0.000
214	A	215	THR	0	0.033	0.005	42.515	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	HIS	1	0.817	0.891	43.490	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.048	0.039	47.343	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.062	-0.022	42.111	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.871	0.942	37.561	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.989	1.022	44.803	0.003	0.003	0.000	0.000	0.000	0.000
220	A	235	LEU	0	0.008	-0.011	38.970	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	236	LYS	1	0.966	0.988	39.650	0.044	0.044	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.826	0.882	41.497	0.044	0.044	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.839	-0.879	42.642	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	239	CYS	0	0.009	-0.004	39.398	0.000	0.000	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.053	0.017	38.580	0.001	0.001	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.025	-0.005	38.370	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	242	HIS	0	-0.055	-0.046	34.821	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	243	GLU	-1	-0.919	-0.967	38.816	-0.068	-0.068	0.000	0.000	0.000	0.000
229	A	244	GLY	0	-0.016	0.027	40.503	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)