FMO DATABASE

FMODB ID: 227YR

Calculation Name: 3JS6-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JS6

Chain ID: A

ChEMBL ID:

UniProt ID: O87364

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	327
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4761533.506801
FMO2-HF: Nuclear repulsion	4634976.322348
FMO2-HF: Total energy	-126557.184453
FMO2-MP2: Total energy	-126928.448332

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.416	1.629	-0.006	-0.531	-0.676	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.012

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	3	ASN	0	-0.017	-0.003	3.855	0.505	1.528	-0.006	-0.490	-0.527
4	A	4	VAL	0	-0.012	-0.005	6.717	0.128	0.128	0.000	0.000	0.000
5	A	5	TYR	0	0.015	-0.005	9.057	0.143	0.143	0.000	0.000	0.000
6	A	6	VAL	0	0.015	-0.003	12.518	-0.025	-0.025	0.000	0.000	0.000
7	A	7	MET	0	-0.032	0.010	14.973	0.024	0.024	0.000	0.000	0.000
8	A	8	ALA	0	-0.004	0.014	18.406	0.002	0.002	0.000	0.000	0.000
9	A	9	LEU	0	0.001	-0.014	21.252	0.004	0.004	0.000	0.000	0.000
10	A	10	ASP	-1	-0.861	-0.932	24.488	-0.053	-0.053	0.000	0.000	0.000
11	A	11	PHE	0	0.003	0.004	25.797	0.003	0.003	0.000	0.000	0.000
12	A	12	GLY	0	0.044	0.016	30.490	0.003	0.003	0.000	0.000	0.000
13	A	13	ASN	0	-0.015	-0.030	33.567	-0.003	-0.003	0.000	0.000	0.000
14	A	14	GLY	0	0.053	0.045	37.318	-0.001	-0.001	0.000	0.000	0.000
15	A	15	PHE	0	-0.014	0.005	34.296	0.000	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.005	0.011	28.836	0.000	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.848	0.932	28.483	0.054	0.054	0.000	0.000	0.000
18	A	18	GLY	0	0.017	-0.003	25.019	-0.006	-0.006	0.000	0.000	0.000
19	A	19	LYS	1	0.817	0.889	21.105	0.070	0.070	0.000	0.000	0.000
20	A	20	ILE	0	0.015	0.010	16.554	-0.016	-0.016	0.000	0.000	0.000
21	A	21	ASN	0	0.022	0.026	15.801	0.005	0.005	0.000	0.000	0.000
22	A	22	ASP	-1	-0.942	-0.975	18.503	-0.027	-0.027	0.000	0.000	0.000
23	A	23	GLU	-1	-0.902	-0.931	21.681	-0.062	-0.062	0.000	0.000	0.000
24	A	24	LYS	1	0.878	0.925	23.320	0.035	0.035	0.000	0.000	0.000
25	A	25	PHE	0	0.016	0.009	25.388	0.003	0.003	0.000	0.000	0.000
26	A	26	VAL	0	-0.003	-0.017	28.851	-0.001	-0.001	0.000	0.000	0.000
27	A	27	ILE	0	0.006	0.029	30.643	0.003	0.003	0.000	0.000	0.000
28	A	28	PRO	0	-0.005	-0.004	33.891	-0.001	-0.001	0.000	0.000	0.000
29	A	29	SER	0	-0.022	-0.013	34.854	-0.004	-0.004	0.000	0.000	0.000
30	A	30	ARG	1	0.787	0.876	35.843	0.045	0.045	0.000	0.000	0.000
31	A	31	ILE	0	0.002	0.001	33.515	-0.003	-0.003	0.000	0.000	0.000
32	A	32	GLY	0	0.016	0.002	37.065	0.004	0.004	0.000	0.000	0.000
33	A	33	ARG	1	0.906	0.951	37.567	0.056	0.056	0.000	0.000	0.000
34	A	34	LYS	1	0.882	0.942	37.909	0.061	0.061	0.000	0.000	0.000
35	A	35	THR	0	-0.009	-0.007	40.630	-0.002	-0.002	0.000	0.000	0.000
36	A	36	ASN	0	0.024	-0.004	43.559	0.001	0.001	0.000	0.000	0.000
37	A	37	GLU	-1	-0.985	-0.958	46.145	-0.036	-0.036	0.000	0.000	0.000
38	A	38	ASN	0	-0.034	-0.031	46.974	-0.001	-0.001	0.000	0.000	0.000
39	A	39	ASN	0	-0.006	-0.006	46.273	0.002	0.002	0.000	0.000	0.000
40	A	40	GLN	0	-0.023	-0.009	50.139	0.001	0.001	0.000	0.000	0.000
41	A	41	LEU	0	0.042	0.009	49.799	0.000	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.833	0.925	45.687	0.035	0.035	0.000	0.000	0.000
43	A	43	GLY	0	0.064	0.034	43.227	0.000	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.071	-0.021	44.205	-0.001	-0.001	0.000	0.000	0.000
45	A	45	VAL	0	-0.035	-0.025	45.772	0.001	0.001	0.000	0.000	0.000
46	A	46	ASP	-1	-0.836	-0.926	43.850	-0.036	-0.036	0.000	0.000	0.000
47	A	47	ASN	0	-0.117	-0.051	42.683	0.000	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.963	0.980	36.336	0.047	0.047	0.000	0.000	0.000
49	A	49	LEU	0	-0.050	-0.028	38.864	0.002	0.002	0.000	0.000	0.000
50	A	50	ASP	-1	-0.849	-0.929	33.714	-0.058	-0.058	0.000	0.000	0.000
51	A	51	VAL	0	-0.089	-0.058	34.734	0.000	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.004	0.014	30.903	0.000	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.890	-0.960	32.611	-0.063	-0.063	0.000	0.000	0.000
54	A	54	PHE	0	0.005	-0.004	27.341	-0.006	-0.006	0.000	0.000	0.000
55	A	55	ILE	0	0.005	0.024	29.708	0.006	0.006	0.000	0.000	0.000
56	A	56	ILE	0	0.006	-0.005	26.971	-0.010	-0.010	0.000	0.000	0.000
57	A	57	ASN	0	-0.035	-0.041	25.439	-0.004	-0.004	0.000	0.000	0.000
58	A	58	GLY	0	0.035	0.022	27.721	0.004	0.004	0.000	0.000	0.000
59	A	59	ASN	0	-0.003	0.006	30.271	0.010	0.010	0.000	0.000	0.000
60	A	60	ASN	0	0.055	0.006	33.190	-0.002	-0.002	0.000	0.000	0.000
61	A	61	ASP	-1	-0.962	-0.958	35.342	-0.063	-0.063	0.000	0.000	0.000
62	A	62	GLU	-1	-1.018	-1.034	35.199	-0.068	-0.068	0.000	0.000	0.000
63	A	63	VAL	0	0.038	0.041	34.593	-0.004	-0.004	0.000	0.000	0.000
64	A	64	LEU	0	0.002	-0.005	31.639	0.006	0.006	0.000	0.000	0.000
65	A	65	LEU	0	-0.031	-0.008	34.321	-0.001	-0.001	0.000	0.000	0.000
66	A	66	PHE	0	0.003	-0.008	29.578	0.002	0.002	0.000	0.000	0.000
67	A	67	GLY	0	0.087	0.029	33.398	-0.003	-0.003	0.000	0.000	0.000
68	A	68	ASN	0	0.003	-0.006	34.049	0.004	0.004	0.000	0.000	0.000
69	A	69	ASP	-1	-0.861	-0.905	36.853	-0.038	-0.038	0.000	0.000	0.000
70	A	70	LEU	0	0.002	0.016	37.751	0.002	0.002	0.000	0.000	0.000
71	A	71	ASP	-1	-0.818	-0.926	39.500	-0.041	-0.041	0.000	0.000	0.000
72	A	72	LYS	1	0.851	0.919	42.394	0.037	0.037	0.000	0.000	0.000
73	A	73	THR	0	0.010	-0.001	39.404	0.002	0.002	0.000	0.000	0.000
74	A	74	THR	0	0.015	0.037	41.172	0.000	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.008	-0.009	43.894	0.002	0.002	0.000	0.000	0.000
76	A	76	THR	0	-0.024	-0.012	42.040	0.000	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.011	0.024	41.098	-0.002	-0.002	0.000	0.000	0.000
78	A	78	LYS	1	0.916	0.946	40.787	0.049	0.049	0.000	0.000	0.000
79	A	79	ASP	-1	-0.832	-0.899	39.960	-0.044	-0.044	0.000	0.000	0.000
80	A	80	THR	0	0.027	-0.016	35.131	-0.001	-0.001	0.000	0.000	0.000
81	A	81	ALA	0	-0.065	-0.034	37.386	0.002	0.002	0.000	0.000	0.000
82	A	82	SER	0	0.041	0.007	36.833	-0.003	-0.003	0.000	0.000	0.000
83	A	83	THR	0	-0.019	-0.017	38.343	0.001	0.001	0.000	0.000	0.000
84	A	84	ASN	0	0.060	0.023	37.444	-0.003	-0.003	0.000	0.000	0.000
85	A	85	ASP	-1	-0.856	-0.920	36.753	-0.049	-0.049	0.000	0.000	0.000
86	A	86	ARG	1	0.901	0.946	31.784	0.060	0.060	0.000	0.000	0.000
87	A	87	TYR	0	-0.065	-0.033	30.402	-0.005	-0.005	0.000	0.000	0.000
88	A	88	ASP	-1	-0.821	-0.890	32.802	-0.071	-0.071	0.000	0.000	0.000
89	A	89	ILE	0	-0.052	-0.026	35.446	0.001	0.001	0.000	0.000	0.000
90	A	90	LYS	1	0.843	0.914	35.233	0.065	0.065	0.000	0.000	0.000
91	A	91	SER	0	-0.001	0.031	34.749	-0.003	-0.003	0.000	0.000	0.000
92	A	92	PHE	0	0.076	0.039	30.045	-0.002	-0.002	0.000	0.000	0.000
93	A	93	LYS	1	0.939	0.970	30.619	0.075	0.075	0.000	0.000	0.000
94	A	94	ASP	-1	-0.793	-0.903	29.947	-0.088	-0.088	0.000	0.000	0.000
95	A	95	LEU	0	-0.004	0.005	30.574	-0.005	-0.005	0.000	0.000	0.000
96	A	96	VAL	0	-0.041	-0.018	25.803	-0.005	-0.005	0.000	0.000	0.000
97	A	97	GLU	-1	-0.772	-0.859	25.588	-0.155	-0.155	0.000	0.000	0.000
98	A	98	CYS	0	-0.004	0.005	26.092	-0.007	-0.007	0.000	0.000	0.000
99	A	99	SER	0	-0.017	-0.007	26.534	0.002	0.002	0.000	0.000	0.000
100	A	100	ILE	0	-0.007	-0.011	20.868	-0.005	-0.005	0.000	0.000	0.000
101	A	101	GLY	0	0.020	-0.002	22.306	-0.013	-0.013	0.000	0.000	0.000
102	A	102	LEU	0	-0.012	-0.014	23.871	-0.003	-0.003	0.000	0.000	0.000
103	A	103	LEU	0	-0.017	-0.002	20.644	0.002	0.002	0.000	0.000	0.000
104	A	104	ALA	0	0.002	-0.004	19.294	-0.010	-0.010	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.916	20.044	0.086	0.086	0.000	0.000	0.000
106	A	106	GLU	-1	-0.916	-0.957	21.028	-0.091	-0.091	0.000	0.000	0.000
107	A	107	VAL	0	-0.070	-0.006	15.004	-0.003	-0.003	0.000	0.000	0.000
108	A	108	PRO	0	0.007	-0.013	16.457	-0.001	-0.001	0.000	0.000	0.000
109	A	109	GLU	-1	-0.835	-0.912	12.815	-0.331	-0.331	0.000	0.000	0.000
110	A	110	GLU	-1	-0.913	-0.956	16.474	-0.194	-0.194	0.000	0.000	0.000
111	A	111	VAL	0	-0.064	-0.033	13.125	0.000	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.027	0.023	13.711	-0.056	-0.056	0.000	0.000	0.000
113	A	113	ASN	0	-0.021	-0.024	9.726	0.103	0.103	0.000	0.000	0.000
114	A	114	VAL	0	0.052	0.023	12.120	-0.001	-0.001	0.000	0.000	0.000
115	A	115	VAL	0	-0.020	0.014	11.710	-0.024	-0.024	0.000	0.000	0.000
116	A	116	ILE	0	0.016	0.001	14.377	0.024	0.024	0.000	0.000	0.000
117	A	117	ALA	0	-0.011	0.001	18.149	0.008	0.008	0.000	0.000	0.000
118	A	118	THR	0	-0.017	-0.033	20.081	0.006	0.006	0.000	0.000	0.000
119	A	119	GLY	0	0.019	0.004	23.831	0.004	0.004	0.000	0.000	0.000
120	A	120	MET	0	-0.052	0.004	27.088	-0.003	-0.003	0.000	0.000	0.000
121	A	121	PRO	0	-0.007	0.001	30.347	0.004	0.004	0.000	0.000	0.000
122	A	122	SER	0	0.082	0.010	33.173	-0.002	-0.002	0.000	0.000	0.000
123	A	123	ASN	0	0.022	0.010	34.200	-0.003	-0.003	0.000	0.000	0.000
124	A	124	GLU	-1	-0.802	-0.904	33.508	-0.053	-0.053	0.000	0.000	0.000
125	A	125	ILE	0	-0.055	-0.013	27.608	-0.004	-0.004	0.000	0.000	0.000
126	A	126	GLY	0	0.048	0.020	30.599	0.003	0.003	0.000	0.000	0.000
127	A	127	THR	0	-0.096	-0.028	31.591	0.000	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.865	-0.948	31.937	-0.056	-0.056	0.000	0.000	0.000
129	A	129	LYS	1	0.885	0.932	32.297	0.044	0.044	0.000	0.000	0.000
130	A	130	GLN	0	0.059	0.028	25.559	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.007	0.001	27.523	-0.009	-0.009	0.000	0.000	0.000
132	A	132	LYS	1	0.818	0.880	27.686	0.054	0.054	0.000	0.000	0.000
133	A	133	PHE	0	0.005	0.005	27.267	-0.007	-0.007	0.000	0.000	0.000
134	A	134	GLU	-1	-0.857	-0.958	21.885	-0.155	-0.155	0.000	0.000	0.000
135	A	135	LYS	1	0.977	0.998	23.412	0.085	0.085	0.000	0.000	0.000
136	A	136	LEU	0	-0.151	-0.052	25.124	-0.007	-0.007	0.000	0.000	0.000
137	A	137	LEU	0	0.005	-0.009	21.737	-0.010	-0.010	0.000	0.000	0.000
138	A	138	ASN	0	-0.020	-0.007	18.015	-0.045	-0.045	0.000	0.000	0.000
139	A	139	LYS	1	0.918	0.968	20.215	0.146	0.146	0.000	0.000	0.000
140	A	140	SER	0	-0.012	-0.045	17.260	-0.012	-0.012	0.000	0.000	0.000
141	A	141	ARG	1	0.677	0.813	19.689	0.208	0.208	0.000	0.000	0.000
142	A	142	LEU	0	0.030	0.031	21.119	-0.018	-0.018	0.000	0.000	0.000
143	A	143	ILE	0	-0.019	-0.014	23.107	0.017	0.017	0.000	0.000	0.000
144	A	144	GLU	-1	-0.893	-0.939	24.317	-0.110	-0.110	0.000	0.000	0.000
145	A	145	ILE	0	-0.015	-0.010	24.147	0.008	0.008	0.000	0.000	0.000
146	A	146	ASP	-1	-0.797	-0.897	27.873	-0.078	-0.078	0.000	0.000	0.000
147	A	147	GLY	0	0.002	0.001	30.189	0.003	0.003	0.000	0.000	0.000
148	A	148	ILE	0	-0.053	-0.026	23.758	-0.003	-0.003	0.000	0.000	0.000
149	A	149	ALA	0	-0.001	0.002	24.013	-0.005	-0.005	0.000	0.000	0.000
150	A	150	LYS	1	0.892	0.967	19.134	0.179	0.179	0.000	0.000	0.000
151	A	151	THR	0	-0.014	-0.003	17.162	0.014	0.014	0.000	0.000	0.000
152	A	152	ILE	0	-0.001	0.002	17.057	-0.039	-0.039	0.000	0.000	0.000
153	A	153	ASN	0	-0.024	0.022	13.687	0.077	0.077	0.000	0.000	0.000
154	A	154	VAL	0	0.012	0.012	14.591	-0.037	-0.037	0.000	0.000	0.000
155	A	155	LYS	1	0.898	0.941	9.951	0.728	0.728	0.000	0.000	0.000
156	A	156	GLY	0	0.030	0.010	12.922	0.017	0.017	0.000	0.000	0.000
157	A	157	VAL	0	0.013	0.017	15.082	0.000	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.915	0.961	18.369	0.084	0.084	0.000	0.000	0.000
159	A	159	ILE	0	0.026	0.010	20.075	0.002	0.002	0.000	0.000	0.000
160	A	160	VAL	0	-0.045	-0.019	23.673	0.006	0.006	0.000	0.000	0.000
161	A	161	ALA	0	0.054	0.024	26.232	-0.003	-0.003	0.000	0.000	0.000
162	A	162	GLN	0	0.009	-0.016	29.257	-0.003	-0.003	0.000	0.000	0.000
163	A	163	PRO	0	0.038	0.034	30.315	0.000	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.006	0.001	27.525	0.003	0.003	0.000	0.000	0.000
165	A	165	GLY	0	0.003	0.004	26.321	0.002	0.002	0.000	0.000	0.000
166	A	166	THR	0	0.001	-0.021	27.333	0.003	0.003	0.000	0.000	0.000
167	A	167	LEU	0	0.009	0.011	30.106	0.003	0.003	0.000	0.000	0.000
168	A	168	LEU	0	0.005	-0.009	23.599	0.005	0.005	0.000	0.000	0.000
169	A	169	ASP	-1	-0.801	-0.872	25.874	-0.017	-0.017	0.000	0.000	0.000
170	A	170	LEU	0	0.005	-0.003	27.183	0.004	0.004	0.000	0.000	0.000
171	A	171	ASN	0	-0.032	-0.007	28.022	0.007	0.007	0.000	0.000	0.000
172	A	172	MET	0	-0.037	-0.006	19.879	0.000	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.836	-0.906	22.632	0.008	0.008	0.000	0.000	0.000
174	A	174	ASN	0	-0.047	-0.030	18.938	0.008	0.008	0.000	0.000	0.000
175	A	175	GLY	0	0.017	0.002	17.920	0.011	0.011	0.000	0.000	0.000
176	A	176	LYS	1	0.884	0.946	18.833	-0.073	-0.073	0.000	0.000	0.000
177	A	177	VAL	0	0.050	0.026	22.170	-0.002	-0.002	0.000	0.000	0.000
178	A	178	PHE	0	-0.012	-0.010	25.496	0.007	0.007	0.000	0.000	0.000
179	A	179	LYS	1	0.975	0.961	28.458	-0.041	-0.041	0.000	0.000	0.000
180	A	180	ALA	0	0.044	0.033	30.338	-0.002	-0.002	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.030	28.392	-0.002	-0.002	0.000	0.000	0.000
182	A	182	THR	0	-0.088	-0.077	28.469	-0.002	-0.002	0.000	0.000	0.000
183	A	183	GLU	-1	-1.010	-1.011	31.122	0.015	0.015	0.000	0.000	0.000
184	A	184	GLY	0	0.072	0.054	34.578	0.000	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.800	0.906	36.294	0.002	0.002	0.000	0.000	0.000
186	A	186	TYR	0	-0.008	-0.002	34.587	0.001	0.001	0.000	0.000	0.000
187	A	187	SER	0	0.022	-0.001	37.274	-0.001	-0.001	0.000	0.000	0.000
188	A	188	VAL	0	-0.057	-0.015	34.035	0.001	0.001	0.000	0.000	0.000
189	A	189	LEU	0	0.027	0.013	37.294	-0.001	-0.001	0.000	0.000	0.000
190	A	190	ASP	-1	-0.924	-0.976	37.085	-0.028	-0.028	0.000	0.000	0.000
191	A	191	PHE	0	0.039	0.019	39.551	0.000	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.068	0.029	40.993	-0.001	-0.001	0.000	0.000	0.000
193	A	193	SER	0	-0.012	-0.027	41.808	0.001	0.001	0.000	0.000	0.000
194	A	194	GLY	0	-0.013	-0.016	43.899	0.001	0.001	0.000	0.000	0.000
195	A	195	THR	0	-0.037	-0.001	42.575	0.000	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	0.000	43.441	0.000	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.046	-0.016	39.353	0.001	0.001	0.000	0.000	0.000
198	A	198	ILE	0	0.049	0.035	40.638	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.832	-0.910	36.462	-0.026	-0.026	0.000	0.000	0.000
200	A	200	THR	0	0.049	0.021	37.797	0.001	0.001	0.000	0.000	0.000
201	A	201	TYR	0	-0.055	-0.021	31.612	-0.003	-0.003	0.000	0.000	0.000
202	A	202	GLN	0	0.098	0.045	36.072	0.001	0.001	0.000	0.000	0.000
203	A	203	ASN	0	-0.029	-0.001	33.919	0.000	0.000	0.000	0.000	0.000
204	A	204	MET	0	-0.035	-0.016	27.507	-0.001	-0.001	0.000	0.000	0.000
205	A	205	LYS	1	0.896	0.959	31.080	0.002	0.002	0.000	0.000	0.000
206	A	206	ARG	1	0.826	0.906	33.389	0.025	0.025	0.000	0.000	0.000
207	A	207	VAL	0	0.016	-0.003	35.489	0.000	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.936	-0.974	39.218	-0.022	-0.022	0.000	0.000	0.000
209	A	209	GLU	-1	-0.961	-0.978	40.942	-0.010	-0.010	0.000	0.000	0.000
210	A	210	GLU	-1	-0.847	-0.938	42.284	-0.006	-0.006	0.000	0.000	0.000
211	A	211	SER	0	-0.049	-0.020	40.054	0.000	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.015	-0.003	42.249	0.000	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.018	-0.011	42.616	-0.001	-0.001	0.000	0.000	0.000
214	A	214	ILE	0	0.019	0.037	45.096	0.001	0.001	0.000	0.000	0.000
215	A	215	ASN	0	-0.034	-0.036	46.899	-0.002	-0.002	0.000	0.000	0.000
216	A	216	LYS	1	0.864	0.922	48.251	0.014	0.014	0.000	0.000	0.000
217	A	217	GLY	0	0.024	0.031	46.503	0.000	0.000	0.000	0.000	0.000
218	A	218	THR	0	-0.005	-0.021	44.478	0.001	0.001	0.000	0.000	0.000
219	A	219	ILE	0	0.002	0.006	46.258	0.001	0.001	0.000	0.000	0.000
220	A	220	ASP	-1	-0.843	-0.933	49.269	-0.018	-0.018	0.000	0.000	0.000
221	A	221	PHE	0	-0.050	-0.007	50.038	0.001	0.001	0.000	0.000	0.000
222	A	222	TYR	0	0.087	0.033	46.762	0.001	0.001	0.000	0.000	0.000
223	A	223	LYS	1	0.861	0.923	52.621	0.017	0.017	0.000	0.000	0.000
224	A	224	ARG	1	0.937	0.983	54.983	0.014	0.014	0.000	0.000	0.000
225	A	225	ILE	0	0.104	0.082	53.614	0.001	0.001	0.000	0.000	0.000
226	A	226	ALA	0	-0.068	-0.052	56.383	0.000	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.119	-0.056	58.257	0.000	0.000	0.000	0.000	0.000
228	A	228	HIS	0	-0.002	0.012	60.619	0.001	0.001	0.000	0.000	0.000
229	A	229	VAL	0	0.018	0.018	59.706	0.000	0.000	0.000	0.000	0.000
230	A	230	SER	0	-0.110	-0.051	62.730	0.000	0.000	0.000	0.000	0.000
231	A	231	NME	0	-0.029	-0.009	62.445	0.000	0.000	0.000	0.000	0.000
232	A	238	ACE	0	0.098	0.044	60.523	0.000	0.000	0.000	0.000	0.000
233	A	239	THR	0	-0.106	-0.083	56.504	-0.001	-0.001	0.000	0.000	0.000
234	A	240	PRO	0	0.037	0.028	51.995	0.000	0.000	0.000	0.000	0.000
235	A	241	ARG	1	0.965	0.967	50.938	0.020	0.020	0.000	0.000	0.000
236	A	242	MET	0	-0.030	-0.016	51.761	0.000	0.000	0.000	0.000	0.000
237	A	243	ILE	0	0.028	0.054	52.527	0.000	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.962	-0.993	46.541	-0.022	-0.022	0.000	0.000	0.000
239	A	245	LYS	1	0.862	0.937	48.344	0.021	0.021	0.000	0.000	0.000
240	A	246	GLY	0	0.043	0.024	50.478	0.001	0.001	0.000	0.000	0.000
241	A	247	LEU	0	-0.011	-0.017	47.759	0.000	0.000	0.000	0.000	0.000
242	A	248	GLU	-1	-0.915	-0.948	50.025	-0.011	-0.011	0.000	0.000	0.000
243	A	249	NME	0	-0.041	-0.014	52.530	0.000	0.000	0.000	0.000	0.000
244	A	261	ACE	0	-0.003	-0.013	59.281	0.000	0.000	0.000	0.000	0.000
245	A	262	PHE	0	0.033	0.012	54.007	0.000	0.000	0.000	0.000	0.000
246	A	263	LYS	1	0.962	0.984	57.368	0.006	0.006	0.000	0.000	0.000
247	A	264	ASP	-1	-0.959	-0.981	58.149	-0.007	-0.007	0.000	0.000	0.000
248	A	265	GLU	-1	-0.788	-0.910	59.192	-0.009	-0.009	0.000	0.000	0.000
249	A	266	PHE	0	-0.013	-0.007	50.155	0.000	0.000	0.000	0.000	0.000
250	A	267	TYR	0	0.002	-0.025	54.465	0.000	0.000	0.000	0.000	0.000
251	A	268	LYS	1	0.981	1.008	56.456	0.007	0.007	0.000	0.000	0.000
252	A	269	GLU	-1	-0.823	-0.940	54.789	-0.011	-0.011	0.000	0.000	0.000
253	A	270	GLN	0	-0.068	-0.018	50.596	0.000	0.000	0.000	0.000	0.000
254	A	271	ASP	-1	-0.898	-0.938	52.974	-0.007	-0.007	0.000	0.000	0.000
255	A	272	SER	0	-0.022	-0.004	55.208	0.000	0.000	0.000	0.000	0.000
256	A	273	LEU	0	-0.083	-0.031	48.283	0.000	0.000	0.000	0.000	0.000
257	A	274	ILE	0	0.007	-0.015	49.265	0.000	0.000	0.000	0.000	0.000
258	A	275	GLU	-1	-0.867	-0.923	51.215	-0.006	-0.006	0.000	0.000	0.000
259	A	276	GLU	-1	-0.864	-0.906	51.972	-0.013	-0.013	0.000	0.000	0.000
260	A	277	VAL	0	-0.062	-0.040	46.348	0.000	0.000	0.000	0.000	0.000
261	A	278	MET	0	-0.005	0.003	45.624	0.000	0.000	0.000	0.000	0.000
262	A	279	SER	0	0.027	0.005	49.975	0.001	0.001	0.000	0.000	0.000
263	A	280	ASN	0	-0.027	-0.029	49.437	0.001	0.001	0.000	0.000	0.000
264	A	281	PHE	0	-0.010	-0.013	42.258	0.000	0.000	0.000	0.000	0.000
265	A	282	GLU	-1	-0.928	-0.956	48.067	-0.003	-0.003	0.000	0.000	0.000
266	A	283	ILE	0	-0.097	-0.030	50.673	0.000	0.000	0.000	0.000	0.000
267	A	284	THR	0	-0.077	-0.029	46.063	0.000	0.000	0.000	0.000	0.000
268	A	285	VAL	0	-0.034	-0.011	43.335	0.000	0.000	0.000	0.000	0.000
269	A	286	GLY	0	0.028	0.016	46.075	0.001	0.001	0.000	0.000	0.000
270	A	287	ASN	0	0.054	0.019	48.534	0.000	0.000	0.000	0.000	0.000
271	A	288	ILE	0	0.071	0.049	46.250	0.000	0.000	0.000	0.000	0.000
272	A	289	ASN	0	-0.048	-0.033	46.100	0.001	0.001	0.000	0.000	0.000
273	A	290	SER	0	-0.148	-0.076	45.106	0.001	0.001	0.000	0.000	0.000
274	A	291	ILE	0	-0.032	-0.013	40.918	0.000	0.000	0.000	0.000	0.000
275	A	292	ASP	-1	-0.809	-0.884	37.933	0.005	0.005	0.000	0.000	0.000
276	A	293	ARG	1	0.803	0.886	35.250	-0.003	-0.003	0.000	0.000	0.000
277	A	294	ILE	0	0.027	0.027	38.760	-0.002	-0.002	0.000	0.000	0.000
278	A	295	ILE	0	-0.017	-0.007	33.869	0.000	0.000	0.000	0.000	0.000
279	A	296	VAL	0	-0.006	0.002	37.190	-0.002	-0.002	0.000	0.000	0.000
280	A	297	THR	0	0.012	-0.016	34.338	0.000	0.000	0.000	0.000	0.000
281	A	298	GLY	0	0.071	0.047	36.576	0.001	0.001	0.000	0.000	0.000
282	A	299	GLY	0	-0.059	-0.035	38.337	0.001	0.001	0.000	0.000	0.000
283	A	300	GLY	0	-0.006	-0.027	40.280	0.001	0.001	0.000	0.000	0.000
284	A	301	ALA	0	-0.006	0.010	39.297	0.002	0.002	0.000	0.000	0.000
285	A	302	ASN	0	0.011	-0.027	39.148	0.003	0.003	0.000	0.000	0.000
286	A	303	ILE	0	-0.042	0.012	42.369	0.001	0.001	0.000	0.000	0.000
287	A	304	HIS	1	0.875	0.929	44.995	0.015	0.015	0.000	0.000	0.000
288	A	305	PHE	0	0.070	0.048	41.125	0.000	0.000	0.000	0.000	0.000
289	A	306	ASP	-1	-0.851	-0.920	44.200	-0.006	-0.006	0.000	0.000	0.000
290	A	307	SER	0	-0.015	-0.041	46.943	0.001	0.001	0.000	0.000	0.000
291	A	308	LEU	0	-0.017	-0.008	44.452	0.000	0.000	0.000	0.000	0.000
292	A	309	SER	0	-0.006	-0.002	44.562	0.001	0.001	0.000	0.000	0.000
293	A	310	HIS	0	-0.103	-0.059	46.745	0.002	0.002	0.000	0.000	0.000
294	A	311	TYR	0	-0.080	-0.017	49.590	0.000	0.000	0.000	0.000	0.000
295	A	312	TYR	0	0.032	-0.009	47.709	0.001	0.001	0.000	0.000	0.000
296	A	313	SER	0	0.000	0.006	47.258	0.000	0.000	0.000	0.000	0.000
297	A	314	ASP	-1	-0.976	-0.986	43.676	0.005	0.005	0.000	0.000	0.000
298	A	315	VAL	0	0.056	0.032	42.064	0.000	0.000	0.000	0.000	0.000
299	A	316	PHE	0	0.000	-0.013	40.899	-0.001	-0.001	0.000	0.000	0.000
300	A	317	GLU	-1	-0.865	-0.932	34.215	0.001	0.001	0.000	0.000	0.000
301	A	318	LYS	1	0.879	0.947	36.988	0.013	0.013	0.000	0.000	0.000
302	A	319	ALA	0	0.024	0.028	31.861	0.002	0.002	0.000	0.000	0.000
303	A	320	ASP	-1	-0.878	-0.943	32.826	-0.010	-0.010	0.000	0.000	0.000
304	A	321	ASP	-1	-0.899	-0.973	31.752	-0.031	-0.031	0.000	0.000	0.000
305	A	322	SER	0	0.042	0.012	32.094	-0.002	-0.002	0.000	0.000	0.000
306	A	323	GLN	0	-0.054	-0.011	32.349	-0.003	-0.003	0.000	0.000	0.000
307	A	324	PHE	0	-0.017	-0.039	27.894	-0.003	-0.003	0.000	0.000	0.000
308	A	325	SER	0	0.007	0.007	27.772	-0.002	-0.002	0.000	0.000	0.000
309	A	326	ASN	0	0.013	0.027	27.704	0.003	0.003	0.000	0.000	0.000
310	A	327	VAL	0	0.007	0.003	23.627	-0.003	-0.003	0.000	0.000	0.000
311	A	328	ARG	1	0.826	0.896	23.273	0.019	0.019	0.000	0.000	0.000
312	A	329	GLY	0	0.017	0.019	23.005	0.003	0.003	0.000	0.000	0.000
313	A	330	TYR	0	-0.049	-0.048	22.248	0.001	0.001	0.000	0.000	0.000
314	A	331	GLU	-1	-0.809	-0.895	18.325	-0.080	-0.080	0.000	0.000	0.000
315	A	332	LYS	1	0.888	0.955	17.825	0.003	0.003	0.000	0.000	0.000
316	A	333	LEU	0	-0.034	-0.023	17.704	0.003	0.003	0.000	0.000	0.000
317	A	334	GLY	0	0.014	0.003	16.343	-0.010	-0.010	0.000	0.000	0.000
318	A	335	GLU	-1	-0.868	-0.936	13.377	-0.113	-0.113	0.000	0.000	0.000
319	A	336	LEU	0	-0.085	-0.028	12.488	0.007	0.007	0.000	0.000	0.000
320	A	337	LEU	0	-0.078	-0.034	13.037	0.006	0.006	0.000	0.000	0.000
321	A	338	LYS	1	0.962	0.981	8.358	0.189	0.189	0.000	0.000	0.000
322	A	339	ASN	0	0.007	0.003	8.412	-0.065	-0.065	0.000	0.000	0.000
323	A	340	LYS	1	0.899	0.953	8.497	0.127	0.127	0.000	0.000	0.000
324	A	341	VAL	0	-0.038	-0.020	7.641	0.026	0.026	0.000	0.000	0.000
325	A	342	GLU	-1	-0.938	-0.968	4.044	-0.751	-0.700	0.000	-0.016	-0.035
326	A	343	GLN	0	-0.091	-0.028	4.288	0.244	0.383	0.000	-0.025	-0.114
327	A	344	NME	0	-0.020	-0.006	5.299	-0.061	-0.061	0.000	0.000	0.000

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