FMO DATABASE

FMODB ID: YYQ12

Calculation Name: 4QPV-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QPV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	276
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3934975.228706
FMO2-HF: Nuclear repulsion	3823998.951442
FMO2-HF: Total energy	-110976.277264
FMO2-MP2: Total energy	-111301.870384

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:38:ACE )

Summations of interaction energy for fragment #1(A:38:ACE )

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.
1.524	2.283	-0.006	-0.365	-0.387	0

Interaction energy analysis for fragmet #1(A:38:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.000

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].
3	A	40	VAL	0	-0.007	-0.010	3.821	1.069	1.828	-0.006	-0.365	-0.387
4	A	41	PRO	0	0.007	0.023	7.224	0.014	0.014	0.000	0.000	0.000
5	A	42	GLU	-1	-0.906	-0.944	9.768	-0.255	-0.255	0.000	0.000	0.000
6	A	43	GLU	-1	-0.922	-0.959	13.356	-0.118	-0.118	0.000	0.000	0.000
7	A	44	MET	0	-0.064	-0.025	9.707	0.001	0.001	0.000	0.000	0.000
8	A	45	GLU	-1	-0.894	-0.956	14.482	0.012	0.012	0.000	0.000	0.000
9	A	46	ALA	0	0.038	-0.001	16.567	-0.001	-0.001	0.000	0.000	0.000
10	A	47	SER	0	-0.020	-0.010	18.752	0.004	0.004	0.000	0.000	0.000
11	A	48	LYS	1	0.930	0.959	13.916	-0.041	-0.041	0.000	0.000	0.000
12	A	49	TYR	0	-0.004	0.004	13.481	0.021	0.021	0.000	0.000	0.000
13	A	50	VAL	0	-0.023	-0.002	12.900	0.018	0.018	0.000	0.000	0.000
14	A	51	GLY	0	0.048	0.014	14.717	0.007	0.007	0.000	0.000	0.000
15	A	52	GLN	0	0.004	0.016	8.944	-0.033	-0.033	0.000	0.000	0.000
16	A	53	GLY	0	0.048	0.000	10.752	-0.042	-0.042	0.000	0.000	0.000
17	A	54	PHE	0	-0.032	0.009	11.254	0.006	0.006	0.000	0.000	0.000
18	A	55	GLN	0	-0.050	-0.026	14.849	-0.033	-0.033	0.000	0.000	0.000
19	A	56	PRO	0	0.073	0.045	16.722	-0.009	-0.009	0.000	0.000	0.000
20	A	57	PRO	0	-0.043	-0.042	19.912	-0.023	-0.023	0.000	0.000	0.000
21	A	58	ALA	0	0.024	0.034	19.860	0.017	0.017	0.000	0.000	0.000
22	A	59	GLU	-1	-0.866	-0.913	20.404	-0.198	-0.198	0.000	0.000	0.000
23	A	60	LYS	1	0.938	0.949	16.320	0.293	0.293	0.000	0.000	0.000
24	A	61	ASP	-1	-0.853	-0.924	19.070	-0.123	-0.123	0.000	0.000	0.000
25	A	62	ALA	0	0.070	0.047	21.858	0.011	0.011	0.000	0.000	0.000
26	A	63	ILE	0	-0.026	-0.020	15.420	0.005	0.005	0.000	0.000	0.000
27	A	64	GLU	-1	-0.950	-0.961	17.313	-0.148	-0.148	0.000	0.000	0.000
28	A	65	PHE	0	0.006	-0.003	18.864	0.022	0.022	0.000	0.000	0.000
29	A	66	SER	0	-0.030	-0.043	19.057	0.014	0.014	0.000	0.000	0.000
30	A	67	LYS	1	0.936	0.973	13.138	0.305	0.305	0.000	0.000	0.000
31	A	68	LYS	1	0.935	0.970	18.938	0.090	0.090	0.000	0.000	0.000
32	A	69	HIS	1	0.871	0.945	21.774	0.081	0.081	0.000	0.000	0.000
33	A	70	LYS	1	1.054	1.039	18.540	0.043	0.043	0.000	0.000	0.000
34	A	71	ASP	-1	-0.877	-0.941	22.826	-0.023	-0.023	0.000	0.000	0.000
35	A	72	LYS	1	0.768	0.887	25.781	0.036	0.036	0.000	0.000	0.000
36	A	73	ILE	0	0.040	0.016	24.191	0.001	0.001	0.000	0.000	0.000
37	A	74	ALA	0	0.033	0.015	25.096	0.000	0.000	0.000	0.000	0.000
38	A	75	LYS	1	0.948	0.988	26.988	0.027	0.027	0.000	0.000	0.000
39	A	76	ARG	1	0.820	0.899	30.355	0.041	0.041	0.000	0.000	0.000
40	A	77	GLY	0	0.056	0.021	29.488	0.000	0.000	0.000	0.000	0.000
41	A	78	GLU	-1	-0.871	-0.943	28.837	-0.026	-0.026	0.000	0.000	0.000
42	A	79	GLN	0	-0.038	-0.015	32.163	0.000	0.000	0.000	0.000	0.000
43	A	80	PHE	0	0.034	0.018	33.545	0.002	0.002	0.000	0.000	0.000
44	A	81	PHE	0	0.042	0.004	31.117	0.001	0.001	0.000	0.000	0.000
45	A	82	MET	0	-0.013	0.014	35.702	0.003	0.003	0.000	0.000	0.000
46	A	83	ASP	-1	-0.842	-0.931	38.302	-0.027	-0.027	0.000	0.000	0.000
47	A	84	ASN	0	-0.038	-0.023	37.782	0.002	0.002	0.000	0.000	0.000
48	A	85	PHE	0	0.012	-0.005	36.201	0.001	0.001	0.000	0.000	0.000
49	A	86	GLY	0	-0.025	0.008	40.303	0.002	0.002	0.000	0.000	0.000
50	A	87	LEU	0	-0.015	-0.005	37.097	0.002	0.002	0.000	0.000	0.000
51	A	88	LYS	1	0.928	0.956	34.903	0.008	0.008	0.000	0.000	0.000
52	A	89	VAL	0	0.005	0.011	31.024	0.000	0.000	0.000	0.000	0.000
53	A	90	LYS	1	0.923	0.959	26.883	0.015	0.015	0.000	0.000	0.000
54	A	91	ALA	0	-0.010	-0.009	25.094	-0.004	-0.004	0.000	0.000	0.000
55	A	92	THR	0	-0.089	-0.065	22.482	0.005	0.005	0.000	0.000	0.000
56	A	93	ASN	0	-0.075	-0.057	17.440	-0.003	-0.003	0.000	0.000	0.000
57	A	94	VAL	0	-0.032	0.004	19.845	0.005	0.005	0.000	0.000	0.000
58	A	95	VAL	0	-0.023	0.001	17.759	-0.016	-0.016	0.000	0.000	0.000
59	A	96	GLY	0	0.032	0.011	19.131	0.015	0.015	0.000	0.000	0.000
60	A	97	SER	0	-0.069	-0.054	20.823	-0.016	-0.016	0.000	0.000	0.000
61	A	98	GLY	0	0.053	0.025	23.459	0.012	0.012	0.000	0.000	0.000
62	A	99	ASP	-1	-0.910	-0.965	24.390	-0.114	-0.114	0.000	0.000	0.000
63	A	100	GLY	0	0.006	0.009	26.405	0.007	0.007	0.000	0.000	0.000
64	A	101	VAL	0	-0.077	-0.054	23.383	-0.015	-0.015	0.000	0.000	0.000
65	A	102	GLU	-1	-0.809	-0.867	23.649	-0.107	-0.107	0.000	0.000	0.000
66	A	103	VAL	0	-0.064	-0.026	23.497	-0.006	-0.006	0.000	0.000	0.000
67	A	104	PHE	0	0.043	0.011	22.356	0.001	0.001	0.000	0.000	0.000
68	A	105	VAL	0	-0.009	-0.012	25.056	0.005	0.005	0.000	0.000	0.000
69	A	106	HIS	0	-0.005	-0.029	27.014	0.001	0.001	0.000	0.000	0.000
70	A	107	CYS	0	-0.034	-0.021	28.801	0.003	0.003	0.000	0.000	0.000
71	A	108	ASP	-1	-0.889	-0.945	32.524	-0.010	-0.010	0.000	0.000	0.000
72	A	109	ASP	-1	-0.837	-0.901	34.386	-0.012	-0.012	0.000	0.000	0.000
73	A	110	HIS	0	-0.081	-0.059	37.677	0.000	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.831	-0.924	38.564	-0.008	-0.008	0.000	0.000	0.000
75	A	112	ILE	0	-0.067	-0.022	37.215	-0.001	-0.001	0.000	0.000	0.000
76	A	113	VAL	0	0.000	-0.001	32.473	-0.001	-0.001	0.000	0.000	0.000
77	A	114	PHE	0	-0.020	-0.024	31.981	-0.002	-0.002	0.000	0.000	0.000
78	A	115	ASN	0	0.010	0.035	25.715	0.007	0.007	0.000	0.000	0.000
79	A	116	ALA	0	-0.004	0.004	28.620	-0.001	-0.001	0.000	0.000	0.000
80	A	117	SER	0	-0.053	-0.060	26.257	0.000	0.000	0.000	0.000	0.000
81	A	118	ILE	0	0.017	0.028	28.102	0.003	0.003	0.000	0.000	0.000
82	A	119	PRO	0	0.027	0.021	27.903	-0.005	-0.005	0.000	0.000	0.000
83	A	120	PHE	0	-0.019	-0.031	28.286	0.009	0.009	0.000	0.000	0.000
84	A	121	ASP	-1	-0.788	-0.881	28.675	-0.080	-0.080	0.000	0.000	0.000
85	A	122	LYS	1	0.888	0.915	25.523	0.105	0.105	0.000	0.000	0.000
86	A	123	SER	0	0.049	0.023	29.200	0.003	0.003	0.000	0.000	0.000
87	A	124	ILE	0	0.006	0.027	29.232	0.006	0.006	0.000	0.000	0.000
88	A	125	ILE	0	-0.091	-0.066	28.257	0.005	0.005	0.000	0.000	0.000
89	A	126	GLU	-1	-0.933	-0.968	31.540	-0.044	-0.044	0.000	0.000	0.000
90	A	127	SER	0	-0.004	0.008	35.087	0.004	0.004	0.000	0.000	0.000
91	A	128	ASP	-1	-0.821	-0.911	35.374	-0.030	-0.030	0.000	0.000	0.000
92	A	129	SER	0	-0.032	-0.012	37.625	0.001	0.001	0.000	0.000	0.000
93	A	130	SER	0	-0.058	-0.030	39.152	-0.002	-0.002	0.000	0.000	0.000
94	A	131	LEU	0	0.023	0.006	34.680	-0.002	-0.002	0.000	0.000	0.000
95	A	132	ARG	1	0.925	0.977	38.913	0.025	0.025	0.000	0.000	0.000
96	A	133	SER	0	0.002	-0.005	39.275	0.000	0.000	0.000	0.000	0.000
97	A	134	GLU	-1	-0.937	-0.979	41.340	-0.028	-0.028	0.000	0.000	0.000
98	A	135	ASP	-1	-0.911	-0.955	38.569	-0.048	-0.048	0.000	0.000	0.000
99	A	136	LYS	1	0.912	0.942	41.901	0.033	0.033	0.000	0.000	0.000
100	A	137	GLY	0	0.001	0.019	40.998	0.001	0.001	0.000	0.000	0.000
101	A	138	ASP	-1	-0.880	-0.953	39.134	-0.046	-0.046	0.000	0.000	0.000
102	A	139	ASP	-1	-0.904	-0.942	35.057	-0.066	-0.066	0.000	0.000	0.000
103	A	140	MET	0	-0.036	0.002	36.262	0.001	0.001	0.000	0.000	0.000
104	A	141	SER	0	0.032	0.004	38.615	0.002	0.002	0.000	0.000	0.000
105	A	142	THR	0	-0.027	-0.020	34.427	0.002	0.002	0.000	0.000	0.000
106	A	143	LEU	0	-0.024	-0.005	32.841	0.001	0.001	0.000	0.000	0.000
107	A	144	VAL	0	-0.006	-0.008	35.734	0.002	0.002	0.000	0.000	0.000
108	A	145	GLY	0	0.033	0.012	38.570	0.002	0.002	0.000	0.000	0.000
109	A	146	THR	0	-0.043	-0.014	31.995	0.000	0.000	0.000	0.000	0.000
110	A	147	VAL	0	-0.025	-0.014	35.124	0.002	0.002	0.000	0.000	0.000
111	A	148	LEU	0	-0.010	-0.003	36.629	0.003	0.003	0.000	0.000	0.000
112	A	149	SER	0	-0.036	-0.017	35.218	0.003	0.003	0.000	0.000	0.000
113	A	150	GLY	0	0.053	0.023	36.555	0.002	0.002	0.000	0.000	0.000
114	A	151	PHE	0	-0.022	-0.034	37.120	0.003	0.003	0.000	0.000	0.000
115	A	152	GLU	-1	-0.831	-0.917	39.818	-0.020	-0.020	0.000	0.000	0.000
116	A	153	TYR	0	-0.073	-0.071	36.646	0.002	0.002	0.000	0.000	0.000
117	A	154	ARG	1	0.862	0.938	39.041	0.014	0.014	0.000	0.000	0.000
118	A	155	ALA	0	-0.068	-0.038	41.351	0.002	0.002	0.000	0.000	0.000
119	A	156	HIS	1	0.815	0.917	42.018	0.017	0.017	0.000	0.000	0.000
120	A	157	LYS	1	0.955	1.001	37.906	0.007	0.007	0.000	0.000	0.000
121	A	158	GLU	-1	-0.931	-0.963	40.359	-0.003	-0.003	0.000	0.000	0.000
122	A	159	GLU	-1	-0.873	-0.951	41.843	-0.012	-0.012	0.000	0.000	0.000
123	A	160	LEU	0	0.004	-0.003	37.605	0.000	0.000	0.000	0.000	0.000
124	A	161	ASP	-1	-0.796	-0.870	36.945	-0.008	-0.008	0.000	0.000	0.000
125	A	162	ASN	0	-0.023	-0.025	37.589	0.003	0.003	0.000	0.000	0.000
126	A	163	LEU	0	-0.017	-0.004	36.448	0.001	0.001	0.000	0.000	0.000
127	A	164	THR	0	-0.047	-0.034	32.236	-0.001	-0.001	0.000	0.000	0.000
128	A	165	GLU	-1	-0.922	-0.951	34.036	0.007	0.007	0.000	0.000	0.000
129	A	166	VAL	0	0.027	0.007	35.892	0.001	0.001	0.000	0.000	0.000
130	A	167	LEU	0	-0.026	-0.013	32.514	0.000	0.000	0.000	0.000	0.000
131	A	168	LYS	1	0.956	1.003	30.241	-0.003	-0.003	0.000	0.000	0.000
132	A	169	GLU	-1	-0.947	-0.967	32.599	0.005	0.005	0.000	0.000	0.000
133	A	170	TYR	0	-0.037	-0.018	35.201	0.002	0.002	0.000	0.000	0.000
134	A	171	LYS	1	0.960	1.004	27.010	-0.014	-0.014	0.000	0.000	0.000
135	A	172	SER	0	-0.039	-0.023	30.962	0.000	0.000	0.000	0.000	0.000
136	A	173	LYS	1	0.922	0.966	32.231	0.001	0.001	0.000	0.000	0.000
137	A	174	TYR	0	-0.029	-0.055	34.187	0.000	0.000	0.000	0.000	0.000
138	A	175	LYS	1	0.918	0.976	29.876	-0.003	-0.003	0.000	0.000	0.000
139	A	176	TYR	0	-0.017	-0.030	27.776	-0.005	-0.005	0.000	0.000	0.000
140	A	177	THR	0	-0.040	-0.033	23.454	0.007	0.007	0.000	0.000	0.000
141	A	178	GLY	0	0.072	0.045	25.494	-0.005	-0.005	0.000	0.000	0.000
142	A	179	TYR	0	-0.056	-0.038	20.680	0.001	0.001	0.000	0.000	0.000
143	A	180	THR	0	0.019	-0.020	18.006	0.008	0.008	0.000	0.000	0.000
144	A	181	GLU	-1	-0.857	-0.942	20.946	-0.005	-0.005	0.000	0.000	0.000
145	A	182	ASN	0	-0.031	-0.029	17.339	-0.013	-0.013	0.000	0.000	0.000
146	A	183	ALA	0	-0.016	0.008	18.099	-0.014	-0.014	0.000	0.000	0.000
147	A	184	ILE	0	-0.011	0.011	19.058	-0.014	-0.014	0.000	0.000	0.000
148	A	185	MET	0	0.021	0.031	21.705	-0.006	-0.006	0.000	0.000	0.000
149	A	186	LYS	1	0.900	0.961	15.579	0.045	0.045	0.000	0.000	0.000
150	A	187	THR	0	-0.063	-0.037	17.450	-0.016	-0.016	0.000	0.000	0.000
151	A	188	GLN	0	-0.067	-0.021	20.535	0.001	0.001	0.000	0.000	0.000
152	A	189	ASN	0	-0.043	-0.034	24.227	0.006	0.006	0.000	0.000	0.000
153	A	190	SER	0	0.057	0.030	27.389	0.000	0.000	0.000	0.000	0.000
154	A	191	GLY	0	0.071	0.040	30.354	0.003	0.003	0.000	0.000	0.000
155	A	192	PHE	0	-0.036	-0.012	30.801	-0.001	-0.001	0.000	0.000	0.000
156	A	193	ARG	1	0.913	0.940	26.144	0.056	0.056	0.000	0.000	0.000
157	A	194	ASN	0	0.039	0.029	28.208	0.000	0.000	0.000	0.000	0.000
158	A	195	GLU	-1	-0.938	-0.986	24.492	-0.007	-0.007	0.000	0.000	0.000
159	A	196	TYR	0	-0.011	-0.010	26.497	-0.003	-0.003	0.000	0.000	0.000
160	A	197	TYR	0	0.012	0.008	29.338	-0.002	-0.002	0.000	0.000	0.000
161	A	198	TYR	0	-0.020	0.005	29.984	-0.001	-0.001	0.000	0.000	0.000
162	A	199	LEU	0	0.003	0.008	31.950	0.002	0.002	0.000	0.000	0.000
163	A	200	THR	0	-0.008	0.009	34.845	-0.004	-0.004	0.000	0.000	0.000
164	A	201	ALA	0	-0.003	-0.003	36.874	0.003	0.003	0.000	0.000	0.000
165	A	202	ILE	0	0.013	0.007	39.601	-0.003	-0.003	0.000	0.000	0.000
166	A	203	PRO	0	-0.004	-0.001	39.801	0.001	0.001	0.000	0.000	0.000
167	A	204	TYR	0	0.012	-0.002	41.598	0.002	0.002	0.000	0.000	0.000
168	A	205	THR	0	0.056	0.022	42.688	-0.001	-0.001	0.000	0.000	0.000
169	A	206	LEU	0	0.049	0.011	41.068	0.001	0.001	0.000	0.000	0.000
170	A	207	ASP	-1	-0.908	-0.947	43.889	-0.025	-0.025	0.000	0.000	0.000
171	A	208	GLU	-1	-0.894	-0.955	46.867	-0.026	-0.026	0.000	0.000	0.000
172	A	209	TYR	0	-0.014	-0.018	41.467	0.001	0.001	0.000	0.000	0.000
173	A	210	LYS	1	0.831	0.918	43.353	0.027	0.027	0.000	0.000	0.000
174	A	211	ARG	1	0.917	0.970	47.166	0.021	0.021	0.000	0.000	0.000
175	A	212	TYR	0	-0.047	-0.040	48.729	0.002	0.002	0.000	0.000	0.000
176	A	213	PHE	0	0.019	0.005	44.544	0.001	0.001	0.000	0.000	0.000
177	A	214	GLN	0	0.069	0.051	44.043	0.000	0.000	0.000	0.000	0.000
178	A	215	PRO	0	-0.055	-0.040	45.638	0.001	0.001	0.000	0.000	0.000
179	A	216	LEU	0	0.011	0.014	46.693	0.001	0.001	0.000	0.000	0.000
180	A	217	ILE	0	-0.016	0.004	41.967	0.001	0.001	0.000	0.000	0.000
181	A	218	LYS	1	0.934	0.955	44.971	0.012	0.012	0.000	0.000	0.000
182	A	219	GLU	-1	-0.863	-0.876	47.136	-0.009	-0.009	0.000	0.000	0.000
183	A	220	ASP	-1	-0.841	-0.909	47.910	-0.007	-0.007	0.000	0.000	0.000
184	A	221	ASP	-1	-0.793	-0.924	45.694	-0.009	-0.009	0.000	0.000	0.000
185	A	222	LYS	1	0.853	0.922	48.409	0.004	0.004	0.000	0.000	0.000
186	A	223	SER	0	0.001	-0.017	51.837	-0.001	-0.001	0.000	0.000	0.000
187	A	224	PHE	0	0.002	0.006	43.428	-0.001	-0.001	0.000	0.000	0.000
188	A	225	ARG	1	0.942	0.960	47.292	0.007	0.007	0.000	0.000	0.000
189	A	226	ASP	-1	-0.927	-0.964	49.431	-0.010	-0.010	0.000	0.000	0.000
190	A	227	GLY	0	0.018	0.003	51.047	-0.001	-0.001	0.000	0.000	0.000
191	A	228	MET	0	-0.012	-0.004	43.963	-0.001	-0.001	0.000	0.000	0.000
192	A	229	ARG	1	0.868	0.958	48.918	0.010	0.010	0.000	0.000	0.000
193	A	230	ASN	0	-0.013	-0.017	51.796	0.000	0.000	0.000	0.000	0.000
194	A	231	SER	0	0.008	0.003	48.204	0.000	0.000	0.000	0.000	0.000
195	A	232	LYS	1	0.918	0.955	45.582	0.020	0.020	0.000	0.000	0.000
196	A	233	LYS	1	0.928	0.976	50.917	0.013	0.013	0.000	0.000	0.000
197	A	234	GLN	0	-0.086	-0.050	53.714	0.000	0.000	0.000	0.000	0.000
198	A	235	LEU	0	-0.009	0.005	48.215	0.000	0.000	0.000	0.000	0.000
199	A	236	LYS	1	0.848	0.935	51.593	0.018	0.018	0.000	0.000	0.000
200	A	237	ASP	-1	-0.780	-0.866	47.067	-0.026	-0.026	0.000	0.000	0.000
201	A	238	LYS	1	0.890	0.922	50.358	0.020	0.020	0.000	0.000	0.000
202	A	239	SER	0	-0.067	-0.029	46.238	0.000	0.000	0.000	0.000	0.000
203	A	240	ARG	1	0.883	0.930	45.383	0.019	0.019	0.000	0.000	0.000
204	A	241	PRO	0	0.026	0.022	40.816	-0.001	-0.001	0.000	0.000	0.000
205	A	242	TYR	0	-0.043	-0.027	38.562	0.001	0.001	0.000	0.000	0.000
206	A	243	VAL	0	-0.013	-0.011	35.729	-0.002	-0.002	0.000	0.000	0.000
207	A	244	VAL	0	0.023	0.012	32.804	0.001	0.001	0.000	0.000	0.000
208	A	245	THR	0	0.005	-0.002	31.999	-0.001	-0.001	0.000	0.000	0.000
209	A	246	THR	0	-0.064	-0.037	26.773	-0.005	-0.005	0.000	0.000	0.000
210	A	247	LEU	0	-0.020	0.012	27.209	0.002	0.002	0.000	0.000	0.000
211	A	248	PHE	0	-0.018	-0.005	22.419	-0.008	-0.008	0.000	0.000	0.000
212	A	249	SER	0	0.042	0.023	25.710	0.008	0.008	0.000	0.000	0.000
213	A	250	THR	0	-0.027	-0.033	24.721	-0.004	-0.004	0.000	0.000	0.000
214	A	251	LYS	1	0.782	0.883	25.526	0.022	0.022	0.000	0.000	0.000
215	A	252	ASP	-1	-0.880	-0.944	23.762	-0.005	-0.005	0.000	0.000	0.000
216	A	253	ASN	0	-0.014	-0.005	25.080	-0.006	-0.006	0.000	0.000	0.000
217	A	254	PHE	0	0.012	0.006	27.087	0.000	0.000	0.000	0.000	0.000
218	A	255	THR	0	0.026	0.016	28.766	-0.004	-0.004	0.000	0.000	0.000
219	A	256	LYS	1	0.998	0.978	31.444	0.048	0.048	0.000	0.000	0.000
220	A	257	ASP	-1	-0.865	-0.937	33.949	-0.028	-0.028	0.000	0.000	0.000
221	A	258	ASN	0	-0.056	-0.032	31.645	0.002	0.002	0.000	0.000	0.000
222	A	259	THR	0	0.004	0.001	32.076	0.004	0.004	0.000	0.000	0.000
223	A	260	ILE	0	0.015	0.015	34.898	0.001	0.001	0.000	0.000	0.000
224	A	261	ASP	-1	-0.868	-0.936	37.809	-0.015	-0.015	0.000	0.000	0.000
225	A	262	GLU	-1	-0.869	-0.926	35.112	-0.010	-0.010	0.000	0.000	0.000
226	A	263	MET	0	-0.023	-0.011	33.982	0.001	0.001	0.000	0.000	0.000
227	A	264	ILE	0	0.021	0.015	37.719	0.000	0.000	0.000	0.000	0.000
228	A	265	ASP	-1	-0.848	-0.902	40.843	-0.006	-0.006	0.000	0.000	0.000
229	A	266	PHE	0	-0.001	-0.006	34.689	0.001	0.001	0.000	0.000	0.000
230	A	267	SER	0	0.019	0.001	39.714	0.001	0.001	0.000	0.000	0.000
231	A	268	GLU	-1	-0.846	-0.918	41.467	-0.012	-0.012	0.000	0.000	0.000
232	A	269	VAL	0	-0.089	-0.042	41.378	0.001	0.001	0.000	0.000	0.000
233	A	270	LEU	0	-0.012	-0.012	37.964	0.001	0.001	0.000	0.000	0.000
234	A	271	LYS	1	0.873	0.939	42.457	0.016	0.016	0.000	0.000	0.000
235	A	272	LYS	1	0.903	0.954	45.873	0.006	0.006	0.000	0.000	0.000
236	A	273	LYS	1	0.897	0.969	42.312	0.004	0.004	0.000	0.000	0.000
237	A	274	LYS	1	0.963	0.972	45.666	0.003	0.003	0.000	0.000	0.000
238	A	275	ASN	0	0.018	0.018	43.330	-0.001	-0.001	0.000	0.000	0.000
239	A	276	ILE	0	0.035	0.045	40.981	0.000	0.000	0.000	0.000	0.000
240	A	277	PRO	0	0.068	0.028	40.509	0.000	0.000	0.000	0.000	0.000
241	A	278	HIS	1	0.821	0.900	43.698	0.009	0.009	0.000	0.000	0.000
242	A	279	ASP	-1	-0.909	-0.949	46.167	-0.015	-0.015	0.000	0.000	0.000
243	A	280	LEU	0	0.023	0.014	41.151	-0.001	-0.001	0.000	0.000	0.000
244	A	281	ASN	0	0.024	0.019	42.179	0.002	0.002	0.000	0.000	0.000
245	A	282	VAL	0	-0.020	-0.003	38.542	-0.001	-0.001	0.000	0.000	0.000
246	A	283	SER	0	-0.013	-0.005	37.497	0.001	0.001	0.000	0.000	0.000
247	A	284	LEU	0	0.002	-0.002	34.941	-0.001	-0.001	0.000	0.000	0.000
248	A	285	GLN	0	0.004	-0.006	31.770	-0.004	-0.004	0.000	0.000	0.000
249	A	286	ILE	0	-0.001	-0.007	29.445	0.002	0.002	0.000	0.000	0.000
250	A	287	SER	0	0.029	0.038	26.219	-0.006	-0.006	0.000	0.000	0.000
251	A	288	ASN	0	0.099	0.048	23.260	0.003	0.003	0.000	0.000	0.000
252	A	289	LYS	1	0.927	0.954	20.356	0.011	0.011	0.000	0.000	0.000
253	A	290	TYR	0	0.001	0.014	17.322	0.006	0.006	0.000	0.000	0.000
254	A	291	ILE	0	-0.019	-0.003	16.790	0.009	0.009	0.000	0.000	0.000
255	A	292	ASN	0	0.076	0.038	16.775	-0.040	-0.040	0.000	0.000	0.000
256	A	293	THR	0	-0.008	-0.033	11.827	0.014	0.014	0.000	0.000	0.000
257	A	294	LYS	1	0.976	1.017	14.529	0.372	0.372	0.000	0.000	0.000
258	A	295	ARG	1	0.854	0.904	15.521	0.257	0.257	0.000	0.000	0.000
259	A	296	PRO	0	0.077	0.066	17.713	0.014	0.014	0.000	0.000	0.000
260	A	297	ASN	0	0.027	0.011	19.905	0.029	0.029	0.000	0.000	0.000
261	A	298	TYR	0	0.050	-0.003	23.617	-0.002	-0.002	0.000	0.000	0.000
262	A	299	SER	0	-0.017	-0.026	25.582	0.003	0.003	0.000	0.000	0.000
263	A	300	LYS	1	0.883	0.945	25.182	0.099	0.099	0.000	0.000	0.000
264	A	301	LYS	1	0.804	0.916	22.861	0.079	0.079	0.000	0.000	0.000
265	A	302	GLU	-1	-0.945	-0.959	26.712	-0.054	-0.054	0.000	0.000	0.000
266	A	303	VAL	0	-0.020	-0.017	28.914	0.002	0.002	0.000	0.000	0.000
267	A	304	ILE	0	-0.053	-0.014	31.287	0.001	0.001	0.000	0.000	0.000
268	A	305	GLU	-1	-0.855	-0.941	34.062	-0.041	-0.041	0.000	0.000	0.000
269	A	306	VAL	0	-0.035	-0.016	36.591	0.002	0.002	0.000	0.000	0.000
270	A	307	GLY	0	0.034	0.030	39.297	0.000	0.000	0.000	0.000	0.000
271	A	308	VAL	0	-0.033	-0.016	39.640	0.002	0.002	0.000	0.000	0.000
272	A	309	PHE	0	-0.044	-0.034	42.586	0.002	0.002	0.000	0.000	0.000
273	A	310	ASN	0	-0.023	-0.021	43.720	-0.001	-0.001	0.000	0.000	0.000
274	A	311	HIS	0	-0.028	-0.019	46.139	0.002	0.002	0.000	0.000	0.000
275	A	312	GLU	-1	-0.889	-0.923	44.254	-0.029	-0.029	0.000	0.000	0.000
276	A	313	NME	0	-0.020	-0.001	48.857	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ACE )