FMO DATABASE

FMODB ID: 984G2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2851038.588311
FMO2-HF: Nuclear repulsion	2760908.244334
FMO2-HF: Total energy	-90130.343977
FMO2-MP2: Total energy	-90399.610082

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.
1.311	2.32	-0.006	-0.414	-0.589	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 : -0.011 / q_NPA : -0.017

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	0.010	0.007	3.875	0.149	1.158	-0.006	-0.414	-0.589	0.002
4	A	5	ASP	-1	-0.749	-0.870	5.984	1.433	1.433	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.022	-0.012	7.865	-0.356	-0.356	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.064	-0.037	11.299	-0.229	-0.229	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.058	0.019	9.986	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.015	-0.017	9.354	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	10	ASN	0	-0.108	-0.067	12.612	-0.097	-0.097	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.915	-0.940	15.304	0.151	0.151	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.010	0.014	12.696	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.038	0.018	16.843	0.016	0.016	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.945	0.969	18.948	0.071	0.071	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.000	0.002	20.096	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.792	-0.915	16.981	-0.200	-0.200	0.000	0.000	0.000	0.000
16	A	17	ARG	1	0.840	0.934	15.036	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.058	-0.037	15.372	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.003	-0.002	17.182	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.074	0.041	11.775	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.015	-0.017	12.075	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.035	0.001	13.506	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.920	-0.956	12.060	-0.810	-0.810	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.012	0.001	9.379	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.030	-0.062	11.370	0.072	0.072	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.006	0.014	14.852	0.054	0.054	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.842	-0.893	12.225	-0.660	-0.660	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.012	0.001	11.595	0.080	0.080	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.820	-0.885	15.134	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.778	0.869	16.233	0.611	0.611	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.048	0.001	13.729	0.021	0.021	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.815	-0.902	18.350	-0.172	-0.172	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.025	-0.012	19.554	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.839	-0.949	19.967	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.034	0.017	17.189	0.020	0.020	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.719	0.818	15.510	0.207	0.207	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.034	-0.021	15.271	0.010	0.010	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.009	0.000	15.432	0.053	0.053	0.000	0.000	0.000	0.000
38	A	39	TRP	0	0.013	0.013	7.980	0.198	0.198	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.004	-0.012	10.926	0.064	0.064	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.044	-0.030	12.385	0.122	0.122	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.820	-0.886	9.048	1.473	1.473	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.057	-0.027	6.569	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.020	-0.003	7.160	-0.182	-0.182	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.004	0.002	8.947	0.194	0.194	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.014	0.004	10.682	-0.190	-0.190	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.756	-0.855	13.706	0.318	0.318	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.021	-0.018	11.448	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.007	0.005	18.204	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.020	0.004	21.380	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.043	0.005	24.115	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.001	-0.005	26.753	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.007	-0.012	30.033	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.034	0.006	32.233	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.054	0.027	34.788	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.024	-0.031	35.947	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	GLN	0	0.107	0.056	32.477	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.009	0.010	31.519	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.046	0.023	31.053	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.002	0.010	28.525	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.025	0.005	26.205	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.014	-0.004	26.446	0.009	0.009	0.000	0.000	0.000	0.000
62	A	63	HIS	0	0.018	0.005	27.887	0.017	0.017	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.048	-0.010	22.751	0.008	0.008	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.015	-0.005	21.336	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.012	-0.007	23.068	0.031	0.031	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.037	-0.013	25.190	0.009	0.009	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.053	-0.017	18.860	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.826	0.893	17.528	-0.317	-0.317	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.046	0.016	21.814	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.888	-0.935	24.524	0.158	0.158	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.027	0.011	21.220	0.023	0.023	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.015	-0.020	22.671	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.013	0.018	25.309	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.022	-0.007	24.629	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.018	0.009	28.650	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.044	-0.016	31.073	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.845	-0.901	33.691	0.050	0.050	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.024	-0.039	37.332	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.006	0.008	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.052	-0.054	42.268	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.003	0.016	37.760	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.025	0.000	42.365	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.024	0.008	43.750	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.771	-0.870	44.845	0.023	0.023	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.051	-0.013	38.906	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.025	-0.025	40.177	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.916	0.933	41.222	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.008	0.011	36.730	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.019	-0.018	36.047	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.906	-0.939	37.445	0.056	0.056	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.909	-0.939	39.597	0.023	0.023	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.037	-0.037	34.704	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.034	-0.041	33.782	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.866	-0.907	34.883	0.062	0.062	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.870	0.931	36.352	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.059	-0.046	31.360	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.840	0.919	31.527	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.007	0.014	29.354	0.006	0.006	0.000	0.000	0.000	0.000
99	A	100	ASN	0	0.068	0.038	26.242	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.033	-0.021	29.068	0.009	0.009	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.810	0.902	27.562	-0.151	-0.151	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.031	0.007	31.028	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	TYR	0	-0.062	-0.063	29.073	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.988	0.999	33.379	-0.089	-0.089	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.058	0.021	36.111	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.040	-0.019	38.089	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.755	-0.847	39.359	0.063	0.063	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.020	0.008	42.645	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.081	0.038	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.039	0.017	46.287	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.023	-0.003	45.007	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	GLN	0	-0.004	-0.019	41.743	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.794	-0.903	46.817	0.029	0.029	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.031	-0.012	50.100	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.789	0.897	43.245	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.084	-0.061	43.750	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.035	0.045	49.164	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.901	0.951	48.927	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.017	-0.003	43.525	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	TRP	0	-0.027	-0.025	45.469	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.897	-0.957	46.701	0.015	0.015	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.070	-0.038	48.246	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.032	0.028	47.736	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.012	-0.007	42.665	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.780	-0.897	42.160	0.014	0.014	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.012	0.022	42.614	0.005	0.005	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.009	-0.010	40.847	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.953	-0.970	38.194	0.017	0.017	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.861	0.937	38.516	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.007	-0.043	40.015	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.021	-0.007	36.309	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.877	-0.948	34.988	0.066	0.066	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.011	0.001	35.126	0.007	0.007	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.062	-0.045	37.305	0.007	0.007	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.835	0.908	33.185	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.044	-0.012	30.292	0.007	0.007	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.749	-0.838	30.293	0.115	0.115	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.037	0.028	30.812	0.012	0.012	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.003	0.004	26.685	0.014	0.014	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.094	-0.059	26.176	0.023	0.023	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.785	0.866	26.351	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.025	0.015	27.482	0.018	0.018	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.058	-0.038	21.509	0.016	0.016	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.925	0.972	22.467	-0.177	-0.177	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.829	-0.890	24.050	0.189	0.189	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.043	-0.030	23.325	0.014	0.014	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.075	-0.040	20.043	0.045	0.045	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.006	0.029	18.525	0.061	0.061	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.059	-0.040	13.936	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.003	0.009	13.773	-0.083	-0.083	0.000	0.000	0.000	0.000
151	A	152	TRP	0	0.000	-0.030	16.097	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.036	0.021	16.718	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.011	-0.018	20.967	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.008	-0.001	23.828	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.073	-0.031	25.286	0.003	0.003	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.845	0.899	25.743	0.047	0.047	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.733	0.827	21.658	0.195	0.195	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.801	-0.892	28.673	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.043	-0.007	29.938	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.028	-0.017	33.009	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.036	0.013	32.295	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.032	-0.021	27.488	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.985	0.993	27.260	0.126	0.126	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.056	0.010	24.765	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.016	0.001	23.902	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.045	-0.012	22.944	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.012	0.007	18.032	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.051	0.035	16.808	0.038	0.038	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.013	0.016	11.559	0.045	0.045	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.010	-0.010	16.080	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.043	0.028	13.042	0.028	0.028	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.053	-0.012	17.402	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.908	0.943	20.294	-0.098	-0.098	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.046	0.032	17.850	0.016	0.016	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.014	0.003	16.784	0.044	0.044	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.039	0.007	10.026	-0.087	-0.087	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.824	0.929	15.598	0.013	0.013	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.049	0.010	15.528	-0.048	-0.048	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.039	-0.023	18.199	0.036	0.036	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.051	0.031	19.611	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.016	0.010	20.725	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.002	0.006	21.347	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.819	-0.887	23.821	-0.165	-0.165	0.000	0.000	0.000	0.000
184	A	185	TRP	0	-0.016	-0.001	24.974	0.016	0.016	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.717	-0.840	28.261	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.042	-0.033	31.913	0.011	0.011	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.893	0.946	35.024	0.075	0.075	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.025	-0.031	28.985	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.027	-0.015	29.743	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.005	0.014	32.815	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.042	0.010	34.289	0.004	0.004	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.005	0.005	27.612	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.011	-0.019	32.724	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.038	-0.023	35.463	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.931	0.975	29.831	0.064	0.064	0.000	0.000	0.000	0.000
196	A	197	HIS	0	0.033	0.029	29.283	0.007	0.007	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.013	0.016	34.547	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.028	0.010	32.520	0.004	0.004	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.838	0.892	37.253	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.032	0.013	37.320	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	HIS	0	0.004	0.005	39.022	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.044	0.007	40.545	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.017	0.021	43.934	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.063	-0.033	40.667	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.890	-0.955	43.645	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.907	-0.951	46.489	0.005	0.005	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.026	-0.007	47.057	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.101	-0.062	44.576	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.004	0.001	41.803	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.009	-0.027	38.589	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.043	0.044	39.321	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.001	-0.025	39.049	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.739	-0.800	39.933	0.033	0.033	0.000	0.000	0.000	0.000
214	A	215	THR	0	0.019	0.004	42.278	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	216	HIS	1	0.784	0.883	43.049	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	217	THR	0	0.048	0.036	46.961	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.030	-0.013	42.021	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ARG	1	0.854	0.927	37.663	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.952	1.010	44.882	0.001	0.001	0.000	0.000	0.000	0.000
220	A	235	LEU	0	0.009	-0.006	38.584	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	236	LYS	1	0.959	0.978	39.648	0.055	0.055	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.822	0.869	41.464	0.051	0.051	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.769	-0.834	42.652	-0.052	-0.052	0.000	0.000	0.000	0.000
224	A	239	CYS	0	-0.033	-0.031	39.505	0.000	0.000	0.000	0.000	0.000	0.000
225	A	240	GLY	0	0.047	0.027	37.583	0.000	0.000	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.016	-0.010	38.228	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	242	HIS	0	-0.045	-0.030	34.868	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	243	GLU	-1	-0.932	-0.967	39.092	-0.073	-0.073	0.000	0.000	0.000	0.000
229	A	244	GLY	0	-0.042	0.004	40.518	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:2:SER)