FMO DATABASE

FMODB ID: 7M6LK

Calculation Name: 3BTN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BTN

Chain ID: A

ChEMBL ID:

UniProt ID: O35484

Base Structure: X-ray

Registration Date: 2023-09-27

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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6740888.510233
FMO2-HF: Nuclear repulsion	6580788.000453
FMO2-HF: Total energy	-160100.50978
FMO2-MP2: Total energy	-160557.236747

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

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.
-4.377	-2.235	0.251	-0.859	-1.533	0

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / 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].
3	A	10	TYR	0	-0.014	-0.036	2.683	-1.267	0.626	0.252	-0.820	-1.325
4	A	11	SER	0	0.008	0.016	6.144	0.176	0.176	0.000	0.000	0.000
5	A	12	VAL	0	-0.039	-0.020	9.577	0.008	0.008	0.000	0.000	0.000
6	A	13	GLY	0	0.037	0.013	12.221	0.055	0.055	0.000	0.000	0.000
7	A	14	LEU	0	-0.047	-0.031	15.712	-0.020	-0.020	0.000	0.000	0.000
8	A	15	LEU	0	-0.029	-0.026	18.544	0.032	0.032	0.000	0.000	0.000
9	A	16	ASP	-1	-0.776	-0.906	21.682	-0.088	-0.088	0.000	0.000	0.000
10	A	17	GLU	-1	-0.919	-0.913	25.275	-0.119	-0.119	0.000	0.000	0.000
11	A	18	GLY	0	-0.080	-0.055	27.965	0.002	0.002	0.000	0.000	0.000
12	A	19	THR	0	-0.121	-0.069	23.759	0.007	0.007	0.000	0.000	0.000
13	A	20	ASN	0	0.061	0.011	24.473	-0.013	-0.013	0.000	0.000	0.000
14	A	21	LEU	0	0.083	0.029	19.926	0.005	0.005	0.000	0.000	0.000
15	A	22	GLY	0	0.021	0.011	22.763	0.004	0.004	0.000	0.000	0.000
16	A	23	ASN	0	-0.003	0.003	24.586	0.004	0.004	0.000	0.000	0.000
17	A	24	VAL	0	0.006	0.017	18.000	0.011	0.011	0.000	0.000	0.000
18	A	25	ILE	0	0.058	0.020	20.769	0.011	0.011	0.000	0.000	0.000
19	A	26	ASP	-1	-0.903	-0.925	21.914	-0.027	-0.027	0.000	0.000	0.000
20	A	27	ASN	0	-0.012	-0.008	19.202	0.022	0.022	0.000	0.000	0.000
21	A	28	TYR	0	0.002	-0.004	14.927	-0.001	-0.001	0.000	0.000	0.000
22	A	29	VAL	0	0.014	0.018	20.110	0.018	0.018	0.000	0.000	0.000
23	A	30	TYR	0	-0.080	-0.029	23.054	0.017	0.017	0.000	0.000	0.000
24	A	31	GLU	-1	-0.814	-0.910	16.795	0.069	0.069	0.000	0.000	0.000
25	A	32	HIS	1	0.789	0.845	16.151	-0.010	-0.010	0.000	0.000	0.000
26	A	33	THR	0	-0.041	-0.042	21.006	0.006	0.006	0.000	0.000	0.000
27	A	34	LEU	0	-0.078	0.035	22.454	0.005	0.005	0.000	0.000	0.000
28	A	35	THR	0	-0.026	-0.037	19.058	0.013	0.013	0.000	0.000	0.000
29	A	36	GLY	0	-0.011	-0.007	20.433	-0.008	-0.008	0.000	0.000	0.000
30	A	37	LYS	1	0.852	0.943	21.007	-0.031	-0.031	0.000	0.000	0.000
31	A	38	ASN	0	-0.001	-0.014	15.924	-0.023	-0.023	0.000	0.000	0.000
32	A	39	ALA	0	0.097	0.068	18.842	-0.006	-0.006	0.000	0.000	0.000
33	A	40	PHE	0	-0.108	-0.059	15.694	0.017	0.017	0.000	0.000	0.000
34	A	41	PHE	0	0.066	0.024	13.877	-0.003	-0.003	0.000	0.000	0.000
35	A	42	VAL	0	-0.038	-0.020	14.601	-0.005	-0.005	0.000	0.000	0.000
36	A	43	GLY	0	0.054	0.022	13.823	0.007	0.007	0.000	0.000	0.000
37	A	44	ASP	-1	-0.874	-0.954	14.639	-0.277	-0.277	0.000	0.000	0.000
38	A	45	LEU	0	0.008	-0.012	10.624	-0.002	-0.002	0.000	0.000	0.000
39	A	46	GLY	0	0.057	0.030	15.115	-0.011	-0.011	0.000	0.000	0.000
40	A	47	LYS	1	0.863	0.937	18.455	0.200	0.200	0.000	0.000	0.000
41	A	48	ILE	0	0.002	0.000	14.181	0.013	0.013	0.000	0.000	0.000
42	A	49	VAL	0	0.039	0.014	16.804	0.007	0.007	0.000	0.000	0.000
43	A	50	LYS	1	0.873	0.927	19.243	0.236	0.236	0.000	0.000	0.000
44	A	51	LYS	1	0.784	0.906	21.072	0.206	0.206	0.000	0.000	0.000
45	A	52	HIS	0	0.073	0.058	20.391	0.014	0.014	0.000	0.000	0.000
46	A	53	SER	0	0.051	0.027	22.518	0.013	0.013	0.000	0.000	0.000
47	A	54	GLN	0	0.026	0.025	25.120	0.014	0.014	0.000	0.000	0.000
48	A	55	TRP	0	-0.006	-0.020	25.222	0.012	0.012	0.000	0.000	0.000
49	A	56	GLN	0	-0.025	-0.018	24.010	0.009	0.009	0.000	0.000	0.000
50	A	57	THR	0	-0.046	-0.030	27.952	0.011	0.011	0.000	0.000	0.000
51	A	58	VAL	0	-0.021	0.001	30.587	0.009	0.009	0.000	0.000	0.000
52	A	59	VAL	0	-0.028	-0.025	29.589	0.009	0.009	0.000	0.000	0.000
53	A	60	ALA	0	0.010	0.015	29.859	-0.008	-0.008	0.000	0.000	0.000
54	A	61	GLN	0	0.013	0.004	30.074	-0.012	-0.012	0.000	0.000	0.000
55	A	62	ILE	0	-0.036	-0.002	28.807	0.002	0.002	0.000	0.000	0.000
56	A	63	LYS	1	0.940	0.972	23.023	0.223	0.223	0.000	0.000	0.000
57	A	64	PRO	0	0.006	0.014	22.430	0.005	0.005	0.000	0.000	0.000
58	A	65	PHE	0	-0.051	-0.039	21.252	-0.024	-0.024	0.000	0.000	0.000
59	A	66	TYR	0	0.003	-0.006	14.916	0.032	0.032	0.000	0.000	0.000
60	A	67	THR	0	-0.015	-0.007	19.133	-0.002	-0.002	0.000	0.000	0.000
61	A	68	VAL	0	0.010	0.000	14.334	-0.004	-0.004	0.000	0.000	0.000
62	A	69	LYS	1	0.941	0.967	15.995	0.149	0.149	0.000	0.000	0.000
63	A	70	CYS	0	-0.015	0.028	18.230	0.023	0.023	0.000	0.000	0.000
64	A	71	ASN	0	0.023	0.007	12.777	-0.034	-0.034	0.000	0.000	0.000
65	A	72	SER	0	0.028	0.027	12.436	-0.037	-0.037	0.000	0.000	0.000
66	A	73	THR	0	0.023	0.013	8.314	-0.137	-0.137	0.000	0.000	0.000
67	A	74	PRO	0	0.027	0.004	4.958	0.014	0.014	0.000	0.000	0.000
68	A	75	ALA	0	0.062	0.040	6.314	-0.037	-0.037	0.000	0.000	0.000
69	A	76	VAL	0	0.012	0.000	7.413	0.145	0.145	0.000	0.000	0.000
70	A	77	LEU	0	-0.028	-0.009	9.864	0.083	0.083	0.000	0.000	0.000
71	A	78	GLU	-1	-0.804	-0.879	5.729	-2.527	-2.527	0.000	0.000	0.000
72	A	79	ILE	0	0.033	0.018	10.066	0.096	0.096	0.000	0.000	0.000
73	A	80	LEU	0	-0.033	-0.010	12.677	0.085	0.085	0.000	0.000	0.000
74	A	81	ALA	0	0.034	0.004	12.687	0.052	0.052	0.000	0.000	0.000
75	A	82	ALA	0	-0.031	-0.010	13.311	0.057	0.057	0.000	0.000	0.000
76	A	83	LEU	0	-0.010	-0.005	15.170	0.061	0.061	0.000	0.000	0.000
77	A	84	GLY	0	0.005	0.020	17.655	0.049	0.049	0.000	0.000	0.000
78	A	85	THR	0	-0.105	-0.054	17.740	0.024	0.024	0.000	0.000	0.000
79	A	86	GLY	0	-0.016	0.007	18.572	-0.019	-0.019	0.000	0.000	0.000
80	A	87	PHE	0	-0.041	-0.036	14.427	-0.014	-0.014	0.000	0.000	0.000
81	A	88	ALA	0	0.039	0.009	18.844	0.025	0.025	0.000	0.000	0.000
82	A	89	CYS	0	-0.069	-0.014	17.293	-0.018	-0.018	0.000	0.000	0.000
83	A	90	SER	0	-0.054	-0.047	20.151	0.030	0.030	0.000	0.000	0.000
84	A	91	SER	0	-0.009	-0.055	19.244	0.018	0.018	0.000	0.000	0.000
85	A	92	LYS	1	0.942	0.962	19.353	0.109	0.109	0.000	0.000	0.000
86	A	93	ASN	0	0.045	0.004	15.442	-0.008	-0.008	0.000	0.000	0.000
87	A	94	GLU	-1	-0.717	-0.802	14.787	-0.270	-0.270	0.000	0.000	0.000
88	A	95	MET	0	-0.020	-0.016	15.241	-0.033	-0.033	0.000	0.000	0.000
89	A	96	ALA	0	-0.062	-0.033	15.081	-0.018	-0.018	0.000	0.000	0.000
90	A	97	LEU	0	0.032	0.031	8.507	-0.011	-0.011	0.000	0.000	0.000
91	A	98	VAL	0	0.039	0.015	10.878	-0.089	-0.089	0.000	0.000	0.000
92	A	99	GLN	0	-0.030	-0.023	12.688	-0.038	-0.038	0.000	0.000	0.000
93	A	100	GLU	-1	-0.992	-0.988	8.151	-0.716	-0.716	0.000	0.000	0.000
94	A	101	LEU	0	-0.043	-0.017	6.458	-0.082	-0.082	0.000	0.000	0.000
95	A	102	GLY	0	0.010	0.012	9.519	-0.018	-0.018	0.000	0.000	0.000
96	A	103	VAL	0	-0.031	-0.001	12.792	0.073	0.073	0.000	0.000	0.000
97	A	104	SER	0	0.024	0.011	15.235	0.028	0.028	0.000	0.000	0.000
98	A	105	PRO	0	0.034	-0.001	18.662	-0.003	-0.003	0.000	0.000	0.000
99	A	106	GLU	-1	-0.826	-0.915	20.799	-0.150	-0.150	0.000	0.000	0.000
100	A	107	ASN	0	-0.064	-0.017	19.468	0.025	0.025	0.000	0.000	0.000
101	A	108	ILE	0	0.029	0.018	17.326	-0.017	-0.017	0.000	0.000	0.000
102	A	109	ILE	0	-0.016	-0.005	20.897	0.023	0.023	0.000	0.000	0.000
103	A	110	PHE	0	-0.013	-0.016	22.784	-0.006	-0.006	0.000	0.000	0.000
104	A	111	THR	0	0.007	-0.013	24.199	0.017	0.017	0.000	0.000	0.000
105	A	112	SER	0	-0.035	-0.015	25.305	0.009	0.009	0.000	0.000	0.000
106	A	113	PRO	0	0.025	0.029	26.783	0.005	0.005	0.000	0.000	0.000
107	A	114	CYS	0	-0.031	-0.002	29.354	0.010	0.010	0.000	0.000	0.000
108	A	115	LYS	1	0.787	0.894	27.937	0.118	0.118	0.000	0.000	0.000
109	A	116	GLN	0	0.009	-0.002	27.702	0.012	0.012	0.000	0.000	0.000
110	A	117	VAL	0	0.049	0.005	28.925	-0.005	-0.005	0.000	0.000	0.000
111	A	118	SER	0	-0.031	-0.009	26.688	-0.006	-0.006	0.000	0.000	0.000
112	A	119	GLN	0	0.054	0.024	23.806	-0.002	-0.002	0.000	0.000	0.000
113	A	120	ILE	0	0.040	0.029	25.313	-0.009	-0.009	0.000	0.000	0.000
114	A	121	LYS	1	0.914	0.952	27.689	0.064	0.064	0.000	0.000	0.000
115	A	122	TYR	0	-0.043	-0.025	18.000	0.010	0.010	0.000	0.000	0.000
116	A	123	ALA	0	0.057	0.011	23.412	-0.007	-0.007	0.000	0.000	0.000
117	A	124	ALA	0	0.023	0.024	24.438	-0.006	-0.006	0.000	0.000	0.000
118	A	125	LYS	1	0.870	0.937	22.579	0.109	0.109	0.000	0.000	0.000
119	A	126	VAL	0	-0.048	-0.032	19.628	0.003	0.003	0.000	0.000	0.000
120	A	127	GLY	0	0.053	0.043	21.816	-0.015	-0.015	0.000	0.000	0.000
121	A	128	VAL	0	0.007	0.014	20.717	-0.005	-0.005	0.000	0.000	0.000
122	A	129	ASN	0	-0.021	-0.032	23.796	0.021	0.021	0.000	0.000	0.000
123	A	130	ILE	0	0.048	0.043	25.964	0.012	0.012	0.000	0.000	0.000
124	A	131	MET	0	-0.016	-0.004	26.289	-0.007	-0.007	0.000	0.000	0.000
125	A	132	THR	0	0.049	0.046	28.464	0.006	0.006	0.000	0.000	0.000
126	A	133	CYS	0	-0.061	-0.024	30.730	0.004	0.004	0.000	0.000	0.000
127	A	134	ASP	-1	-0.780	-0.878	33.777	-0.087	-0.087	0.000	0.000	0.000
128	A	135	ASN	0	-0.007	-0.031	35.330	0.009	0.009	0.000	0.000	0.000
129	A	136	GLU	-1	-0.736	-0.855	38.075	-0.055	-0.055	0.000	0.000	0.000
130	A	137	ILE	0	-0.015	-0.008	37.758	0.000	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.846	-0.922	32.032	-0.101	-0.101	0.000	0.000	0.000
132	A	139	LEU	0	0.093	0.039	35.152	-0.002	-0.002	0.000	0.000	0.000
133	A	140	LYS	1	0.884	0.930	37.175	0.055	0.055	0.000	0.000	0.000
134	A	141	LYS	1	0.801	0.907	32.897	0.079	0.079	0.000	0.000	0.000
135	A	142	ILE	0	0.073	0.034	31.612	-0.001	-0.001	0.000	0.000	0.000
136	A	143	ALA	0	0.039	0.027	33.817	-0.001	-0.001	0.000	0.000	0.000
137	A	144	ARG	1	0.899	0.953	36.681	0.056	0.056	0.000	0.000	0.000
138	A	145	ASN	0	-0.123	-0.074	31.769	0.006	0.006	0.000	0.000	0.000
139	A	146	HIS	0	-0.024	-0.031	27.238	0.005	0.005	0.000	0.000	0.000
140	A	147	PRO	0	0.049	0.028	32.075	-0.001	-0.001	0.000	0.000	0.000
141	A	148	ASN	0	-0.013	0.015	30.131	0.007	0.007	0.000	0.000	0.000
142	A	149	ALA	0	-0.030	-0.003	30.557	-0.007	-0.007	0.000	0.000	0.000
143	A	150	LYS	1	0.868	0.937	28.416	0.144	0.144	0.000	0.000	0.000
144	A	151	VAL	0	0.004	-0.021	30.954	-0.008	-0.008	0.000	0.000	0.000
145	A	152	LEU	0	-0.037	0.002	29.591	0.004	0.004	0.000	0.000	0.000
146	A	153	LEU	0	0.017	-0.007	33.381	0.000	0.000	0.000	0.000	0.000
147	A	154	HIS	0	0.008	0.000	33.135	-0.004	-0.004	0.000	0.000	0.000
148	A	155	ILE	0	0.014	0.016	35.141	0.005	0.005	0.000	0.000	0.000
149	A	156	ALA	0	-0.023	-0.021	37.110	-0.004	-0.004	0.000	0.000	0.000
150	A	157	THR	0	-0.016	-0.007	36.899	0.001	0.001	0.000	0.000	0.000
151	A	158	GLU	-1	-0.993	-0.996	39.229	-0.064	-0.064	0.000	0.000	0.000
152	A	159	ASP	-1	-0.836	-0.918	36.002	-0.086	-0.086	0.000	0.000	0.000
153	A	168	MET	0	-0.020	-0.022	32.350	0.002	0.002	0.000	0.000	0.000
154	A	169	LYS	1	0.917	0.947	34.084	0.075	0.075	0.000	0.000	0.000
155	A	170	PHE	0	-0.011	-0.004	30.644	0.002	0.002	0.000	0.000	0.000
156	A	171	GLY	0	0.040	0.030	35.074	-0.001	-0.001	0.000	0.000	0.000
157	A	172	THR	0	-0.020	-0.022	36.703	0.007	0.007	0.000	0.000	0.000
158	A	173	THR	0	-0.001	-0.002	40.068	0.000	0.000	0.000	0.000	0.000
159	A	174	LEU	0	0.128	0.053	43.426	0.000	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.924	0.951	44.900	0.054	0.054	0.000	0.000	0.000
161	A	176	ASN	0	-0.041	-0.038	41.953	0.004	0.004	0.000	0.000	0.000
162	A	177	CYS	0	-0.001	0.028	41.591	-0.002	-0.002	0.000	0.000	0.000
163	A	178	ARG	1	0.867	0.917	43.316	0.052	0.052	0.000	0.000	0.000
164	A	179	HIS	0	0.013	-0.001	45.354	0.001	0.001	0.000	0.000	0.000
165	A	180	LEU	0	-0.042	-0.019	39.219	0.000	0.000	0.000	0.000	0.000
166	A	181	LEU	0	0.019	0.009	41.501	-0.001	-0.001	0.000	0.000	0.000
167	A	182	GLU	-1	-0.920	-0.949	43.491	-0.048	-0.048	0.000	0.000	0.000
168	A	183	CYS	0	-0.026	-0.001	43.174	0.001	0.001	0.000	0.000	0.000
169	A	184	ALA	0	-0.010	-0.015	40.232	0.000	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.862	0.915	41.740	0.051	0.051	0.000	0.000	0.000
171	A	186	GLU	-1	-0.928	-0.943	44.365	-0.047	-0.047	0.000	0.000	0.000
172	A	187	LEU	0	-0.138	-0.085	40.368	0.001	0.001	0.000	0.000	0.000
173	A	188	ASP	-1	-0.933	-0.958	40.829	-0.064	-0.064	0.000	0.000	0.000
174	A	189	VAL	0	-0.040	-0.010	35.748	-0.004	-0.004	0.000	0.000	0.000
175	A	190	GLN	0	0.012	0.004	35.268	0.000	0.000	0.000	0.000	0.000
176	A	191	ILE	0	-0.032	0.003	35.588	-0.006	-0.006	0.000	0.000	0.000
177	A	192	ILE	0	0.020	-0.001	31.163	0.002	0.002	0.000	0.000	0.000
178	A	193	GLY	0	0.071	0.015	34.748	-0.002	-0.002	0.000	0.000	0.000
179	A	194	VAL	0	-0.072	-0.019	35.150	0.004	0.004	0.000	0.000	0.000
180	A	195	LYS	1	0.810	0.896	27.770	0.143	0.143	0.000	0.000	0.000
181	A	196	PHE	0	0.034	0.023	33.338	0.006	0.006	0.000	0.000	0.000
182	A	197	HIS	0	0.048	0.004	29.446	-0.013	-0.013	0.000	0.000	0.000
183	A	198	VAL	0	0.012	0.031	32.844	0.007	0.007	0.000	0.000	0.000
184	A	199	SER	0	-0.014	-0.005	32.026	-0.010	-0.010	0.000	0.000	0.000
185	A	200	SER	0	0.100	0.028	28.608	0.002	0.002	0.000	0.000	0.000
186	A	201	ALA	0	-0.062	-0.017	31.812	0.004	0.004	0.000	0.000	0.000
187	A	202	CYS	0	-0.050	0.011	34.325	0.006	0.006	0.000	0.000	0.000
188	A	203	LYS	1	0.839	0.917	33.204	0.097	0.097	0.000	0.000	0.000
189	A	204	GLU	-1	-0.840	-0.923	38.639	-0.069	-0.069	0.000	0.000	0.000
190	A	205	TYR	0	0.061	0.003	35.845	-0.001	-0.001	0.000	0.000	0.000
191	A	206	GLN	0	0.019	0.004	40.262	-0.003	-0.003	0.000	0.000	0.000
192	A	207	VAL	0	0.018	0.028	39.325	0.000	0.000	0.000	0.000	0.000
193	A	208	TYR	0	0.031	0.000	33.420	-0.002	-0.002	0.000	0.000	0.000
194	A	209	VAL	0	-0.007	0.000	39.685	0.000	0.000	0.000	0.000	0.000
195	A	210	HIS	0	0.013	-0.003	43.192	-0.001	-0.001	0.000	0.000	0.000
196	A	211	ALA	0	0.013	0.026	38.468	0.001	0.001	0.000	0.000	0.000
197	A	212	LEU	0	0.029	0.012	37.637	-0.001	-0.001	0.000	0.000	0.000
198	A	213	SER	0	0.007	0.012	40.938	0.002	0.002	0.000	0.000	0.000
199	A	214	ASP	-1	-0.932	-0.975	42.404	-0.065	-0.065	0.000	0.000	0.000
200	A	215	ALA	0	-0.019	-0.026	39.003	0.000	0.000	0.000	0.000	0.000
201	A	216	ARG	1	0.830	0.916	40.862	0.073	0.073	0.000	0.000	0.000
202	A	217	CYS	0	0.015	0.027	43.392	0.003	0.003	0.000	0.000	0.000
203	A	218	VAL	0	-0.017	-0.019	40.481	0.002	0.002	0.000	0.000	0.000
204	A	219	PHE	0	-0.003	-0.013	36.784	0.000	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.865	-0.931	42.506	-0.064	-0.064	0.000	0.000	0.000
206	A	221	MET	0	-0.051	-0.026	45.343	0.003	0.003	0.000	0.000	0.000
207	A	222	ALA	0	-0.013	-0.011	42.196	0.002	0.002	0.000	0.000	0.000
208	A	223	GLY	0	0.049	0.033	44.285	0.000	0.000	0.000	0.000	0.000
209	A	224	GLU	-1	-0.873	-0.917	45.731	-0.051	-0.051	0.000	0.000	0.000
210	A	225	PHE	0	-0.096	-0.057	45.624	0.002	0.002	0.000	0.000	0.000
211	A	226	GLY	0	0.009	0.016	46.163	0.001	0.001	0.000	0.000	0.000
212	A	227	PHE	0	-0.060	-0.026	40.629	-0.002	-0.002	0.000	0.000	0.000
213	A	228	THR	0	-0.028	-0.022	38.723	0.002	0.002	0.000	0.000	0.000
214	A	229	MET	0	-0.074	-0.012	38.012	-0.005	-0.005	0.000	0.000	0.000
215	A	230	ASN	0	0.006	-0.013	34.272	-0.002	-0.002	0.000	0.000	0.000
216	A	231	MET	0	0.015	0.030	28.284	-0.007	-0.007	0.000	0.000	0.000
217	A	232	LEU	0	0.009	0.007	33.254	0.006	0.006	0.000	0.000	0.000
218	A	233	ASH	0	-0.098	-0.080	28.013	-0.007	-0.007	0.000	0.000	0.000
219	A	234	ILE	0	0.061	0.023	31.102	0.006	0.006	0.000	0.000	0.000
220	A	235	GLY	0	0.013	0.012	29.463	0.004	0.004	0.000	0.000	0.000
221	A	236	GLY	0	0.048	-0.002	26.900	-0.009	-0.009	0.000	0.000	0.000
222	A	237	GLY	0	-0.034	0.011	27.385	-0.005	-0.005	0.000	0.000	0.000
223	A	238	PHE	0	0.018	-0.004	26.907	0.005	0.005	0.000	0.000	0.000
224	A	239	THR	0	-0.020	-0.037	26.696	-0.009	-0.009	0.000	0.000	0.000
225	A	240	GLY	0	0.087	0.044	25.584	-0.008	-0.008	0.000	0.000	0.000
226	A	241	THR	0	-0.086	-0.021	26.239	0.000	0.000	0.000	0.000	0.000
227	A	242	GLU	-1	-0.876	-0.942	29.364	-0.124	-0.124	0.000	0.000	0.000
228	A	243	ILE	0	0.064	0.034	31.188	0.002	0.002	0.000	0.000	0.000
229	A	244	GLN	0	-0.001	-0.001	30.721	-0.004	-0.004	0.000	0.000	0.000
230	A	245	LEU	0	0.004	0.004	28.567	0.002	0.002	0.000	0.000	0.000
231	A	246	GLU	-1	-0.924	-0.973	31.978	-0.103	-0.103	0.000	0.000	0.000
232	A	247	GLU	-1	-0.954	-0.984	35.236	-0.078	-0.078	0.000	0.000	0.000
233	A	248	VAL	0	-0.064	-0.029	33.426	0.004	0.004	0.000	0.000	0.000
234	A	249	ASN	0	0.027	0.009	34.604	0.003	0.003	0.000	0.000	0.000
235	A	250	HIS	0	-0.016	0.007	36.361	0.002	0.002	0.000	0.000	0.000
236	A	251	VAL	0	-0.007	-0.007	39.507	0.004	0.004	0.000	0.000	0.000
237	A	252	ILE	0	-0.031	-0.028	34.468	0.003	0.003	0.000	0.000	0.000
238	A	253	SER	0	0.007	0.013	38.351	0.000	0.000	0.000	0.000	0.000
239	A	254	PRO	0	-0.018	-0.001	39.506	0.001	0.001	0.000	0.000	0.000
240	A	255	LEU	0	0.007	-0.010	41.708	0.002	0.002	0.000	0.000	0.000
241	A	256	LEU	0	-0.035	-0.017	35.725	0.001	0.001	0.000	0.000	0.000
242	A	257	ASP	-1	-0.888	-0.945	40.083	-0.087	-0.087	0.000	0.000	0.000
243	A	258	ILE	0	-0.062	-0.021	42.137	0.003	0.003	0.000	0.000	0.000
244	A	259	TYR	0	-0.052	-0.023	42.316	0.003	0.003	0.000	0.000	0.000
245	A	260	PHE	0	-0.051	-0.051	38.457	0.001	0.001	0.000	0.000	0.000
246	A	261	PRO	0	0.010	0.035	39.058	-0.005	-0.005	0.000	0.000	0.000
247	A	262	GLU	-1	-0.836	-0.918	37.138	-0.107	-0.107	0.000	0.000	0.000
248	A	263	GLY	0	-0.032	-0.016	38.972	0.005	0.005	0.000	0.000	0.000
249	A	264	SER	0	-0.084	-0.053	39.761	0.002	0.002	0.000	0.000	0.000
250	A	265	GLY	0	-0.029	-0.021	37.229	0.001	0.001	0.000	0.000	0.000
251	A	266	ILE	0	-0.046	-0.012	35.934	-0.003	-0.003	0.000	0.000	0.000
252	A	267	GLN	0	-0.006	0.002	28.034	-0.012	-0.012	0.000	0.000	0.000
253	A	268	ILE	0	0.038	0.015	32.215	0.001	0.001	0.000	0.000	0.000
254	A	269	ILE	0	-0.020	-0.008	26.486	-0.009	-0.009	0.000	0.000	0.000
255	A	270	SER	0	0.041	0.009	26.882	0.008	0.008	0.000	0.000	0.000
256	A	271	GLU	-1	-0.813	-0.871	24.254	-0.178	-0.178	0.000	0.000	0.000
257	A	272	PRO	0	0.041	0.031	22.961	0.004	0.004	0.000	0.000	0.000
258	A	273	GLY	0	0.034	0.004	20.453	-0.020	-0.020	0.000	0.000	0.000
259	A	274	SER	0	0.063	0.007	20.320	-0.020	-0.020	0.000	0.000	0.000
260	A	275	TYR	0	-0.068	-0.035	22.087	0.005	0.005	0.000	0.000	0.000
261	A	276	TYR	0	-0.013	-0.038	18.275	0.007	0.007	0.000	0.000	0.000
262	A	277	VAL	0	0.034	0.002	15.525	-0.010	-0.010	0.000	0.000	0.000
263	A	278	SER	0	0.003	0.033	18.336	0.004	0.004	0.000	0.000	0.000
264	A	279	SER	0	0.053	0.013	20.943	0.003	0.003	0.000	0.000	0.000
265	A	280	ALA	0	-0.051	-0.014	17.225	0.011	0.011	0.000	0.000	0.000
266	A	281	PHE	0	0.003	0.023	12.239	-0.027	-0.027	0.000	0.000	0.000
267	A	282	THR	0	0.001	0.005	17.721	0.013	0.013	0.000	0.000	0.000
268	A	283	LEU	0	-0.040	-0.013	18.013	-0.009	-0.009	0.000	0.000	0.000
269	A	284	ALA	0	0.014	0.021	19.751	0.010	0.010	0.000	0.000	0.000
270	A	285	VAL	0	0.025	0.006	20.758	0.006	0.006	0.000	0.000	0.000
271	A	286	ASN	0	-0.017	-0.021	23.213	0.004	0.004	0.000	0.000	0.000
272	A	287	ILE	0	-0.014	-0.002	25.942	0.001	0.001	0.000	0.000	0.000
273	A	288	ILE	0	0.018	-0.003	26.627	0.007	0.007	0.000	0.000	0.000
274	A	289	ALA	0	-0.032	-0.017	29.708	0.005	0.005	0.000	0.000	0.000
275	A	290	LYS	1	0.790	0.869	33.260	-0.002	-0.002	0.000	0.000	0.000
276	A	291	LYS	1	0.922	0.969	36.234	0.009	0.009	0.000	0.000	0.000
277	A	292	VAL	0	0.009	0.012	39.318	-0.002	-0.002	0.000	0.000	0.000
278	A	293	VAL	0	-0.033	-0.011	41.806	0.001	0.001	0.000	0.000	0.000
279	A	311	ALA	0	0.035	0.024	42.715	0.000	0.000	0.000	0.000	0.000
280	A	312	PHE	0	-0.070	-0.038	38.577	0.003	0.003	0.000	0.000	0.000
281	A	313	VAL	0	0.008	0.016	35.535	-0.002	-0.002	0.000	0.000	0.000
282	A	314	TYR	0	0.000	-0.007	32.646	0.006	0.006	0.000	0.000	0.000
283	A	315	TYR	0	0.036	0.029	30.726	-0.003	-0.003	0.000	0.000	0.000
284	A	316	MET	0	0.015	0.021	26.190	0.004	0.004	0.000	0.000	0.000
285	A	317	ASN	0	0.030	0.008	22.101	-0.009	-0.009	0.000	0.000	0.000
286	A	318	ASP	-1	-0.710	-0.829	19.442	-0.068	-0.068	0.000	0.000	0.000
287	A	319	GLY	0	0.026	-0.035	22.635	0.004	0.004	0.000	0.000	0.000
288	A	320	VAL	0	-0.022	0.017	23.133	-0.009	-0.009	0.000	0.000	0.000
289	A	321	TYR	0	-0.070	-0.056	23.173	-0.009	-0.009	0.000	0.000	0.000
290	A	322	GLY	0	-0.031	-0.030	19.286	0.006	0.006	0.000	0.000	0.000
291	A	323	SER	0	-0.047	-0.043	18.278	-0.021	-0.021	0.000	0.000	0.000
292	A	324	PHE	0	0.002	-0.007	19.677	-0.010	-0.010	0.000	0.000	0.000
293	A	325	ALA	0	0.018	0.010	21.948	0.008	0.008	0.000	0.000	0.000
294	A	326	SER	0	0.046	0.036	23.572	0.009	0.009	0.000	0.000	0.000
295	A	327	LYS	1	0.872	0.954	25.269	0.055	0.055	0.000	0.000	0.000
296	A	328	LEU	0	-0.071	-0.035	27.543	0.006	0.006	0.000	0.000	0.000
297	A	329	SER	0	-0.073	-0.036	28.119	0.002	0.002	0.000	0.000	0.000
298	A	330	GLU	-1	-0.983	-0.988	30.178	-0.063	-0.063	0.000	0.000	0.000
299	A	331	ASP	-1	-0.942	-0.958	26.884	-0.120	-0.120	0.000	0.000	0.000
300	A	332	LEU	0	-0.064	-0.047	27.332	0.005	0.005	0.000	0.000	0.000
301	A	333	ASN	0	0.022	0.011	24.558	-0.012	-0.012	0.000	0.000	0.000
302	A	334	THR	0	0.026	0.003	24.185	-0.002	-0.002	0.000	0.000	0.000
303	A	335	ILE	0	-0.027	-0.030	27.562	0.006	0.006	0.000	0.000	0.000
304	A	336	PRO	0	-0.048	-0.007	28.524	-0.003	-0.003	0.000	0.000	0.000
305	A	337	GLU	-1	-0.897	-0.945	28.348	-0.072	-0.072	0.000	0.000	0.000
306	A	338	VAL	0	-0.040	-0.042	29.133	0.002	0.002	0.000	0.000	0.000
307	A	339	HIS	0	0.003	-0.003	26.910	0.004	0.004	0.000	0.000	0.000
308	A	340	LYS	1	0.765	0.870	29.451	0.008	0.008	0.000	0.000	0.000
309	A	341	LYS	1	0.996	0.979	32.252	0.026	0.026	0.000	0.000	0.000
310	A	342	TYR	0	-0.049	-0.024	35.488	0.004	0.004	0.000	0.000	0.000
311	A	343	LYS	1	0.806	0.903	37.362	0.012	0.012	0.000	0.000	0.000
312	A	344	GLU	-1	-0.831	-0.945	36.810	-0.025	-0.025	0.000	0.000	0.000
313	A	345	ASP	-1	-0.922	-0.934	39.220	-0.021	-0.021	0.000	0.000	0.000
314	A	346	GLU	-1	-0.918	-0.969	42.187	-0.016	-0.016	0.000	0.000	0.000
315	A	347	PRO	0	-0.028	0.017	43.205	-0.001	-0.001	0.000	0.000	0.000
316	A	348	LEU	0	-0.042	-0.035	39.658	0.001	0.001	0.000	0.000	0.000
317	A	349	PHE	0	-0.005	-0.021	41.206	0.001	0.001	0.000	0.000	0.000
318	A	350	THR	0	0.007	0.003	40.506	-0.002	-0.002	0.000	0.000	0.000
319	A	351	SER	0	-0.044	-0.034	36.626	0.004	0.004	0.000	0.000	0.000
320	A	352	SER	0	0.047	0.027	35.766	-0.002	-0.002	0.000	0.000	0.000
321	A	353	LEU	0	-0.012	-0.010	29.891	0.004	0.004	0.000	0.000	0.000
322	A	354	TRP	0	-0.015	-0.001	31.090	-0.004	-0.004	0.000	0.000	0.000
323	A	355	GLY	0	0.048	0.024	27.278	0.001	0.001	0.000	0.000	0.000
324	A	356	PRO	0	-0.052	-0.029	24.299	0.004	0.004	0.000	0.000	0.000
325	A	357	SER	0	0.000	-0.022	27.293	0.006	0.006	0.000	0.000	0.000
326	A	358	CYS	0	-0.141	-0.078	28.844	0.003	0.003	0.000	0.000	0.000
327	A	359	ASP	-1	-0.788	-0.861	30.686	-0.023	-0.023	0.000	0.000	0.000
328	A	360	GLU	-1	-0.980	-1.002	32.938	-0.023	-0.023	0.000	0.000	0.000
329	A	361	LEU	0	0.025	0.013	30.485	-0.003	-0.003	0.000	0.000	0.000
330	A	362	ASP	-1	-0.767	-0.854	27.571	-0.037	-0.037	0.000	0.000	0.000
331	A	363	GLN	0	0.006	0.020	30.163	0.005	0.005	0.000	0.000	0.000
332	A	364	ILE	0	-0.016	-0.021	26.666	-0.004	-0.004	0.000	0.000	0.000
333	A	365	VAL	0	-0.016	-0.020	30.049	-0.005	-0.005	0.000	0.000	0.000
334	A	366	GLU	-1	-0.893	-0.946	32.801	-0.032	-0.032	0.000	0.000	0.000
335	A	367	SER	0	-0.054	-0.046	36.298	0.004	0.004	0.000	0.000	0.000
336	A	368	CYS	0	-0.023	0.013	35.100	-0.003	-0.003	0.000	0.000	0.000
337	A	369	LEU	0	0.000	-0.004	37.384	0.004	0.004	0.000	0.000	0.000
338	A	370	LEU	0	0.031	0.016	33.728	-0.002	-0.002	0.000	0.000	0.000
339	A	371	PRO	0	0.041	0.042	36.593	0.002	0.002	0.000	0.000	0.000
340	A	372	GLU	-1	-0.873	-0.913	37.855	-0.004	-0.004	0.000	0.000	0.000
341	A	373	LEU	0	-0.021	0.005	32.827	0.001	0.001	0.000	0.000	0.000
342	A	374	ASN	0	-0.015	-0.039	34.884	0.001	0.001	0.000	0.000	0.000
343	A	375	VAL	0	0.058	0.032	31.571	-0.002	-0.002	0.000	0.000	0.000
344	A	376	GLY	0	-0.055	-0.021	29.152	0.003	0.003	0.000	0.000	0.000
345	A	377	ASP	-1	-0.758	-0.860	29.185	-0.004	-0.004	0.000	0.000	0.000
346	A	378	TRP	0	-0.030	-0.022	21.343	0.000	0.000	0.000	0.000	0.000
347	A	379	LEU	0	-0.008	-0.009	26.402	0.000	0.000	0.000	0.000	0.000
348	A	380	ILE	0	-0.002	-0.008	23.592	-0.001	-0.001	0.000	0.000	0.000
349	A	381	PHE	0	0.003	0.004	23.546	0.006	0.006	0.000	0.000	0.000
350	A	382	ASP	-1	-0.806	-0.907	22.813	-0.144	-0.144	0.000	0.000	0.000
351	A	383	ASN	0	-0.080	-0.056	22.458	-0.005	-0.005	0.000	0.000	0.000
352	A	384	MET	0	0.047	0.066	19.460	0.008	0.008	0.000	0.000	0.000
353	A	385	GLY	0	-0.062	-0.009	17.241	-0.011	-0.011	0.000	0.000	0.000
354	A	386	ALA	0	-0.010	-0.031	17.143	-0.031	-0.031	0.000	0.000	0.000
355	A	387	ASP	-1	-0.896	-0.959	19.027	-0.135	-0.135	0.000	0.000	0.000
356	A	388	SER	0	0.016	-0.003	17.721	0.011	0.011	0.000	0.000	0.000
357	A	389	PHE	0	-0.028	-0.025	11.378	0.002	0.002	0.000	0.000	0.000
358	A	390	HIS	0	-0.037	-0.008	14.133	-0.033	-0.033	0.000	0.000	0.000
359	A	391	GLU	-1	-0.940	-0.967	13.053	-0.129	-0.129	0.000	0.000	0.000
360	A	392	PRO	0	-0.010	-0.009	12.593	0.011	0.011	0.000	0.000	0.000
361	A	393	SER	0	-0.009	-0.012	15.598	-0.003	-0.003	0.000	0.000	0.000
362	A	394	ALA	0	0.008	-0.009	18.740	0.009	0.009	0.000	0.000	0.000
363	A	395	PHE	0	-0.024	-0.007	22.194	0.006	0.006	0.000	0.000	0.000
364	A	396	ASN	0	0.001	0.008	18.058	0.013	0.013	0.000	0.000	0.000
365	A	397	ASP	-1	-0.939	-0.968	20.876	0.076	0.076	0.000	0.000	0.000
366	A	398	PHE	0	-0.070	-0.048	16.658	0.015	0.015	0.000	0.000	0.000
367	A	399	GLN	0	-0.010	0.016	16.426	0.039	0.039	0.000	0.000	0.000
368	A	400	ARG	1	0.744	0.863	13.355	0.072	0.072	0.000	0.000	0.000
369	A	401	PRO	0	0.032	0.025	14.753	0.033	0.033	0.000	0.000	0.000
370	A	402	ALA	0	-0.037	-0.001	11.981	-0.009	-0.009	0.000	0.000	0.000
371	A	403	ILE	0	0.014	0.006	8.531	-0.036	-0.036	0.000	0.000	0.000
372	A	404	TYR	0	-0.033	-0.016	10.341	0.005	0.005	0.000	0.000	0.000
373	A	405	PHE	0	0.013	-0.010	6.957	-0.024	-0.024	0.000	0.000	0.000
374	A	406	MET	0	-0.026	0.009	12.323	0.045	0.045	0.000	0.000	0.000
375	A	407	MET	0	-0.030	-0.020	14.586	-0.034	-0.034	0.000	0.000	0.000
376	A	408	SER	0	0.058	0.025	17.674	0.026	0.026	0.000	0.000	0.000
377	A	409	PHE	0	0.011	-0.027	20.664	-0.022	-0.022	0.000	0.000	0.000
378	A	410	SER	0	0.040	0.014	22.215	-0.006	-0.006	0.000	0.000	0.000
379	A	411	ASP	-1	-0.804	-0.867	20.137	-0.225	-0.225	0.000	0.000	0.000
380	A	412	TRP	0	0.039	0.000	16.053	0.008	0.008	0.000	0.000	0.000
381	A	413	TYR	0	-0.045	-0.026	19.673	-0.006	-0.006	0.000	0.000	0.000
382	A	414	GLU	-1	-0.864	-0.931	23.070	-0.178	-0.178	0.000	0.000	0.000
383	A	415	MET	0	-0.060	-0.017	14.838	-0.012	-0.012	0.000	0.000	0.000
384	A	416	GLN	0	-0.075	-0.046	19.506	0.012	0.012	0.000	0.000	0.000
385	A	417	ASP	-1	-0.979	-0.978	21.208	-0.153	-0.153	0.000	0.000	0.000
386	A	418	ALA	0	-0.032	-0.007	22.033	0.009	0.009	0.000	0.000	0.000
387	A	419	GLY	0	-0.006	0.001	21.596	-0.003	-0.003	0.000	0.000	0.000
388	A	420	ILE	0	0.057	0.033	15.762	-0.021	-0.021	0.000	0.000	0.000
389	A	421	THR	0	-0.030	-0.023	15.358	-0.050	-0.050	0.000	0.000	0.000
390	A	422	SER	0	-0.080	-0.040	15.406	-0.014	-0.014	0.000	0.000	0.000
391	A	423	ASP	-1	-0.902	-0.936	15.264	-0.365	-0.365	0.000	0.000	0.000
392	A	424	ALA	0	-0.047	-0.045	13.017	-0.066	-0.066	0.000	0.000	0.000
393	A	425	MET	0	-0.016	0.003	9.280	-0.066	-0.066	0.000	0.000	0.000
394	A	426	MET	0	0.003	0.005	9.669	-0.243	-0.243	0.000	0.000	0.000
395	A	427	LYS	1	0.884	0.937	5.787	1.474	1.474	0.000	0.000	0.000
396	A	428	ASN	0	-0.036	-0.019	4.418	0.067	0.316	-0.001	-0.039	-0.208
397	A	429	PHE	0	-0.017	-0.001	6.391	-0.511	-0.511	0.000	0.000	0.000
398	A	430	PHE	0	-0.052	-0.024	6.637	0.357	0.357	0.000	0.000	0.000
399	A	431	PHE	0	0.062	0.017	10.822	0.001	0.001	0.000	0.000	0.000
400	A	432	ALA	0	0.014	0.003	14.105	0.057	0.057	0.000	0.000	0.000
401	A	433	PRO	0	0.012	0.010	16.512	-0.014	-0.014	0.000	0.000	0.000
402	A	434	SER	0	0.011	0.022	18.285	0.013	0.013	0.000	0.000	0.000
403	A	435	CYS	0	-0.073	-0.025	18.866	0.020	0.020	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)