FMO DATABASE

FMODB ID: 765YK

Calculation Name: 3BQW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BQW

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	347
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5374800.587695
FMO2-HF: Nuclear repulsion	5236008.532897
FMO2-HF: Total energy	-138792.054798
FMO2-MP2: Total energy	-139192.306271

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:5:ALA)

Summations of interaction energy for fragment #1(A:5: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.
-4.98	-1.821	1.49	-1.501	-3.147	-0.002

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.016

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	7	ALA	0	-0.001	0.016	3.829	-0.232	1.073	-0.018	-0.594	-0.693	0.002
4	A	8	LEU	0	-0.019	-0.012	6.025	0.398	0.398	0.000	0.000	0.000	0.000
5	A	9	ASN	0	0.031	0.009	8.765	-0.062	-0.062	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.072	-0.005	12.131	0.030	0.030	0.000	0.000	0.000	0.000
7	A	11	ASN	0	0.016	0.016	14.994	0.007	0.007	0.000	0.000	0.000	0.000
8	A	12	GLN	0	-0.015	-0.006	10.314	0.011	0.011	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.010	-0.001	10.655	0.030	0.030	0.000	0.000	0.000	0.000
10	A	14	PHE	0	0.041	-0.003	14.453	0.010	0.010	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.030	0.001	16.610	0.009	0.009	0.000	0.000	0.000	0.000
12	A	16	TYR	0	-0.011	0.000	15.730	0.009	0.009	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.001	-0.012	17.766	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.016	-0.008	19.781	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.862	0.938	18.424	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.015	0.008	22.550	0.008	0.008	0.000	0.000	0.000	0.000
17	A	21	ASP	-1	-0.894	-0.946	23.776	0.072	0.072	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.012	0.001	20.032	0.004	0.004	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.027	0.014	24.140	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.839	-0.931	22.909	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.028	-0.011	18.807	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.946	0.980	24.973	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.004	-0.002	28.411	0.001	0.001	0.000	0.000	0.000	0.000
24	A	28	SER	0	0.035	0.017	29.070	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	29	PRO	0	0.017	0.017	30.470	0.004	0.004	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.061	0.028	33.552	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.055	0.021	37.319	0.002	0.002	0.000	0.000	0.000	0.000
28	A	32	THR	0	0.000	-0.015	33.027	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.088	-0.046	35.100	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	LEU	0	-0.052	-0.027	37.028	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	PHE	0	-0.009	-0.015	40.093	0.002	0.002	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.062	-0.008	37.053	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.013	0.010	36.344	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.006	0.006	35.697	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.000	-0.015	31.185	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.054	0.043	34.196	0.003	0.003	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.001	-0.003	29.342	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.066	0.043	32.078	0.003	0.003	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.004	0.002	31.207	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.018	-0.017	32.429	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	45	GLN	0	0.013	-0.003	30.720	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	46	ASN	0	-0.004	-0.017	32.237	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	47	ILE	0	0.018	0.029	33.515	0.001	0.001	0.000	0.000	0.000	0.000
44	A	48	MET	0	-0.017	0.003	36.683	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.018	0.023	39.841	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.814	-0.921	41.959	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.107	-0.069	40.598	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.052	-0.021	38.866	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.878	-0.950	41.793	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.095	-0.028	42.520	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.928	-0.969	45.060	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-1.002	-1.000	45.339	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.037	-0.015	42.344	0.000	0.000	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.062	-0.029	44.591	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	MET	0	-0.015	-0.018	44.139	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.073	-0.054	45.311	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.031	0.022	43.586	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.020	0.015	45.592	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	63	CYS	0	-0.029	-0.001	42.796	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	SER	0	0.035	0.002	44.156	0.002	0.002	0.000	0.000	0.000	0.000
61	A	65	PRO	0	0.017	0.034	42.737	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.027	-0.011	41.229	0.003	0.003	0.000	0.000	0.000	0.000
63	A	67	VAL	0	0.010	0.011	42.749	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.024	0.014	41.599	0.002	0.002	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.022	-0.033	41.720	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	70	GLN	0	-0.010	0.014	43.376	0.002	0.002	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.027	0.019	44.476	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.036	-0.030	46.563	0.002	0.002	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.829	0.868	47.811	0.041	0.041	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.899	-0.935	50.351	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.851	0.919	48.476	0.052	0.052	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.022	0.016	47.702	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.069	-0.037	44.208	0.002	0.002	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.861	-0.926	47.454	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	79	THR	0	-0.021	-0.009	43.693	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.067	0.032	44.329	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.077	-0.028	39.592	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	ILE	0	0.041	0.020	37.171	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.904	0.974	31.010	0.093	0.093	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.032	0.049	31.561	0.000	0.000	0.000	0.000	0.000	0.000
81	A	85	GLY	0	0.063	0.022	31.219	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	86	TYR	0	-0.071	-0.043	22.866	0.004	0.004	0.000	0.000	0.000	0.000
83	A	87	MET	0	0.007	0.006	24.518	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.960	0.973	19.924	0.226	0.226	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.006	0.025	19.684	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.958	0.963	14.659	0.411	0.411	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.015	0.006	14.013	0.022	0.022	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.861	-0.927	10.390	-0.556	-0.556	0.000	0.000	0.000	0.000
89	A	93	ILE	0	-0.122	-0.062	6.739	0.142	0.142	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.724	-0.788	7.778	-0.423	-0.423	0.000	0.000	0.000	0.000
91	A	95	PRO	0	-0.019	-0.031	5.631	0.139	0.139	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.085	-0.115	8.470	0.106	0.106	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.933	0.977	11.579	0.201	0.201	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.009	-0.018	13.545	0.038	0.038	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.025	-0.004	11.445	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	100	MET	0	0.001	0.006	15.992	0.014	0.014	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.948	0.969	18.963	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	102	MET	0	0.030	0.016	20.481	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.003	0.003	23.408	0.007	0.007	0.000	0.000	0.000	0.000
100	A	104	GLY	0	-0.058	-0.020	25.900	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.765	-0.915	18.897	0.164	0.164	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.926	-0.943	19.988	0.179	0.179	0.000	0.000	0.000	0.000
103	A	107	PRO	0	-0.047	-0.048	19.582	0.024	0.024	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.008	0.002	18.364	0.013	0.013	0.000	0.000	0.000	0.000
105	A	109	GLN	0	0.032	0.014	14.386	0.029	0.029	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.042	-0.024	13.467	0.073	0.073	0.000	0.000	0.000	0.000
107	A	111	ASN	0	0.027	0.013	13.360	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.852	-0.924	8.844	1.310	1.310	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.036	0.001	5.869	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	114	THR	0	0.009	0.013	5.534	0.316	0.316	0.000	0.000	0.000	0.000
111	A	115	TYR	0	0.020	0.015	6.441	-0.311	-0.311	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.871	0.938	8.557	-0.376	-0.376	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.865	0.917	2.798	-1.279	-0.310	1.247	-0.564	-1.651	-0.002
114	A	118	MET	0	-0.003	0.011	7.098	-0.206	-0.206	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.867	0.958	9.601	-0.266	-0.266	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.014	0.008	8.863	-0.050	-0.050	0.000	0.000	0.000	0.000
117	A	121	ILE	0	0.031	0.026	6.294	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.015	-0.031	10.635	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	123	GLY	0	-0.031	-0.011	13.873	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	124	ASN	0	-0.037	-0.038	12.180	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	MET	0	-0.013	0.009	13.703	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.912	0.962	16.183	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.918	0.972	16.448	0.101	0.101	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.016	-0.009	14.859	0.008	0.008	0.000	0.000	0.000	0.000
125	A	129	ILE	0	0.016	0.017	19.882	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	ASN	0	0.025	0.009	22.285	0.008	0.008	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.007	-0.002	23.009	0.003	0.003	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.021	-0.012	21.848	0.001	0.001	0.000	0.000	0.000	0.000
129	A	133	LYS	1	0.816	0.881	25.712	0.036	0.036	0.000	0.000	0.000	0.000
130	A	134	ALA	0	0.009	0.020	27.727	0.005	0.005	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.950	0.972	27.955	0.096	0.096	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.031	0.010	29.671	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.685	-0.788	31.985	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.005	-0.007	33.346	0.001	0.001	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.034	-0.005	33.048	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.038	0.024	36.022	0.003	0.003	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.011	-0.009	37.878	0.003	0.003	0.000	0.000	0.000	0.000
138	A	142	ASN	0	0.010	0.016	38.410	0.004	0.004	0.000	0.000	0.000	0.000
139	A	143	ALA	0	0.010	0.030	40.403	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	VAL	0	-0.017	-0.005	42.231	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.062	-0.053	43.097	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	THR	0	-0.038	-0.030	43.758	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.008	0.011	45.574	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	LYS	1	0.918	0.969	43.641	0.039	0.039	0.000	0.000	0.000	0.000
145	A	149	ASN	0	-0.046	-0.028	38.072	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	ILE	0	0.006	0.001	37.077	0.000	0.000	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.020	0.001	34.265	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.830	-0.940	32.149	-0.091	-0.091	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.031	-0.022	29.362	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.979	-0.981	24.756	-0.176	-0.176	0.000	0.000	0.000	0.000
151	A	155	GLY	0	-0.022	-0.011	28.130	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.059	-0.018	30.714	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.928	-0.963	33.756	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.828	0.907	35.995	0.079	0.079	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.051	-0.057	36.565	0.004	0.004	0.000	0.000	0.000	0.000
156	A	160	GLU	-1	-0.811	-0.919	39.343	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.013	0.011	38.323	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	ASP	-1	-0.812	-0.897	42.346	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	163	TRP	0	0.018	-0.013	40.248	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.873	0.958	46.482	0.037	0.037	0.000	0.000	0.000	0.000
161	A	165	ILE	0	-0.007	0.007	48.235	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	PRO	0	-0.037	-0.027	50.534	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.876	-0.946	53.586	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	168	LYS	1	0.857	0.960	55.225	0.019	0.019	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.036	-0.036	52.246	0.002	0.002	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.014	0.006	49.613	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.001	0.006	52.748	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.880	-0.952	53.074	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	173	GLN	0	0.049	-0.012	55.700	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.088	-0.046	57.316	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.852	-0.894	58.769	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	176	GLY	0	-0.066	-0.048	61.052	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.894	0.963	62.684	0.012	0.012	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.999	1.008	59.241	0.019	0.019	0.000	0.000	0.000	0.000
175	A	179	TRP	0	0.004	-0.017	54.193	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.086	-0.072	57.841	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.910	-0.950	59.615	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.077	-0.031	62.527	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ASP	-1	-0.806	-0.899	64.043	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.865	0.935	59.389	0.013	0.013	0.000	0.000	0.000	0.000
181	A	185	GLU	-1	-0.870	-0.946	63.648	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.086	-0.057	66.448	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.062	-0.032	62.414	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	TYR	0	0.035	-0.002	63.908	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.004	0.003	58.746	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.039	0.013	59.530	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.043	0.013	60.610	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.797	-0.877	59.761	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.025	-0.024	55.549	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.938	-0.971	57.725	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.001	0.013	60.189	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.025	-0.016	55.714	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.027	0.005	55.801	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.856	-0.912	56.828	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	199	GLN	0	-0.083	-0.047	56.405	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	ALA	0	-0.008	-0.017	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.039	-0.005	55.216	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	CYS	0	-0.061	-0.041	53.959	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	PRO	0	0.054	0.035	55.470	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.017	0.026	52.412	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	ASN	0	0.055	0.021	49.395	0.000	0.000	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.043	-0.016	45.681	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	MET	0	0.036	0.018	49.112	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.035	-0.009	42.706	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.035	0.001	45.879	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.105	0.062	44.234	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.003	-0.022	44.091	0.002	0.002	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.779	-0.852	46.017	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	213	VAL	0	0.042	0.021	48.793	0.002	0.002	0.000	0.000	0.000	0.000
210	A	214	TRP	0	0.020	0.010	48.171	0.002	0.002	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.744	0.836	49.991	0.018	0.018	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.009	-0.006	51.697	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.031	0.045	52.929	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.949	0.972	49.584	0.011	0.011	0.000	0.000	0.000	0.000
215	A	219	SER	0	-0.129	-0.093	55.256	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	PHE	0	0.041	0.032	57.897	0.000	0.000	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.904	0.955	60.227	0.005	0.005	0.000	0.000	0.000	0.000
218	A	222	LYS	1	0.935	0.975	62.667	0.006	0.006	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.003	0.013	53.883	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	ARG	1	0.857	0.910	57.741	0.006	0.006	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.938	-0.969	59.406	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.011	0.002	60.352	0.001	0.001	0.000	0.000	0.000	0.000
223	A	227	TYR	0	-0.144	-0.069	50.920	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	ASP	-1	-0.818	-0.899	55.698	0.002	0.002	0.000	0.000	0.000	0.000
225	A	229	LEU	0	-0.059	-0.038	50.410	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	SER	0	-0.024	0.002	51.490	0.001	0.001	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.853	0.914	45.331	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.019	0.000	47.674	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.121	-0.070	44.257	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.886	-0.919	45.897	0.007	0.007	0.000	0.000	0.000	0.000
231	A	235	SER	0	-0.004	-0.011	47.347	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	236	ALA	0	0.029	0.001	44.109	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.020	0.014	43.111	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.778	-0.871	43.193	0.003	0.003	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.017	-0.024	41.307	0.001	0.001	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.027	-0.004	38.917	0.001	0.001	0.000	0.000	0.000	0.000
237	A	241	CYS	0	-0.024	-0.005	38.048	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.898	0.962	38.415	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	243	ASN	0	-0.034	-0.020	33.154	0.005	0.005	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.000	0.013	33.239	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	245	GLY	0	0.018	0.003	35.266	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.961	-0.962	30.340	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	247	VAL	0	-0.039	-0.029	33.625	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.010	0.012	36.413	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.041	-0.015	39.402	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	PHE	0	0.060	0.025	42.492	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	LYS	1	0.869	0.928	44.916	0.008	0.008	0.000	0.000	0.000	0.000
248	A	252	GLY	0	0.068	0.033	48.389	0.001	0.001	0.000	0.000	0.000	0.000
249	A	253	TYR	0	0.024	-0.005	49.065	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.019	-0.010	53.274	0.000	0.000	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.035	0.018	56.198	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.921	-0.959	55.385	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.017	0.003	52.352	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ALA	0	0.000	-0.007	48.195	0.001	0.001	0.000	0.000	0.000	0.000
255	A	259	LEU	0	-0.028	-0.006	49.180	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	260	ILE	0	0.020	0.004	42.554	0.002	0.002	0.000	0.000	0.000	0.000
257	A	261	VAL	0	-0.043	-0.017	43.692	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	262	TYR	0	-0.089	-0.107	36.637	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.010	-0.019	39.125	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.001	0.010	35.440	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.951	0.968	33.801	0.031	0.031	0.000	0.000	0.000	0.000
262	A	266	TYR	0	-0.026	-0.003	30.740	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	267	THR	0	0.009	0.016	28.419	0.004	0.004	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.841	-0.934	29.526	-0.079	-0.079	0.000	0.000	0.000	0.000
265	A	269	SER	0	-0.023	-0.022	28.538	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.918	-0.955	28.992	-0.093	-0.093	0.000	0.000	0.000	0.000
267	A	271	GLY	0	-0.060	-0.028	29.118	0.000	0.000	0.000	0.000	0.000	0.000
268	A	272	THR	0	-0.075	-0.031	29.921	0.007	0.007	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.943	-0.984	32.500	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.895	0.958	34.145	0.059	0.059	0.000	0.000	0.000	0.000
271	A	275	TYR	0	0.004	-0.006	35.622	0.001	0.001	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.034	-0.011	31.848	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	277	LEU	0	0.002	0.008	37.753	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	GLU	-1	-0.873	-0.937	41.414	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	279	PRO	0	-0.001	-0.013	43.207	0.003	0.003	0.000	0.000	0.000	0.000
276	A	280	ASP	-1	-0.853	-0.920	45.251	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.042	0.036	44.893	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	LEU	0	-0.039	-0.021	47.249	0.001	0.001	0.000	0.000	0.000	0.000
279	A	283	VAL	0	-0.001	-0.004	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	LEU	0	-0.019	-0.006	48.098	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	GLY	0	0.076	0.030	47.977	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	286	ASN	0	0.028	0.000	48.473	0.002	0.002	0.000	0.000	0.000	0.000
283	A	287	THR	0	0.003	-0.012	45.283	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.062	-0.046	45.419	0.001	0.001	0.000	0.000	0.000	0.000
285	A	289	ASN	0	-0.055	-0.021	46.911	0.000	0.000	0.000	0.000	0.000	0.000
286	A	290	LYS	1	0.912	0.959	41.894	0.008	0.008	0.000	0.000	0.000	0.000
287	A	291	GLY	0	0.082	0.058	41.633	0.001	0.001	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.043	-0.041	36.746	0.002	0.002	0.000	0.000	0.000	0.000
289	A	293	VAL	0	-0.002	0.003	31.711	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	294	ALA	0	0.008	0.008	34.022	0.002	0.002	0.000	0.000	0.000	0.000
291	A	295	TYR	0	-0.008	-0.023	27.845	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.014	0.007	30.857	0.004	0.004	0.000	0.000	0.000	0.000
293	A	297	ALA	0	-0.039	-0.022	28.890	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	298	ILE	0	-0.070	-0.044	22.165	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	299	MET	0	0.028	-0.012	24.909	0.006	0.006	0.000	0.000	0.000	0.000
296	A	300	ASP	-1	-0.831	-0.908	18.885	-0.278	-0.278	0.000	0.000	0.000	0.000
297	A	301	GLN	0	0.045	0.023	21.055	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	302	GLU	-1	-0.820	-0.891	16.536	-0.228	-0.228	0.000	0.000	0.000	0.000
299	A	303	ALA	0	0.031	0.040	19.737	0.022	0.022	0.000	0.000	0.000	0.000
300	A	304	VAL	0	-0.014	-0.024	21.702	0.020	0.020	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.798	0.883	18.794	0.196	0.196	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.114	-0.083	19.680	0.018	0.018	0.000	0.000	0.000	0.000
303	A	307	GLY	0	0.011	0.023	23.046	0.014	0.014	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.003	-0.003	22.230	0.011	0.011	0.000	0.000	0.000	0.000
305	A	309	THR	0	-0.002	0.004	24.077	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	310	GLN	0	-0.011	-0.001	26.201	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	311	ASN	0	-0.028	-0.044	23.532	0.015	0.015	0.000	0.000	0.000	0.000
308	A	312	MET	0	-0.001	0.028	25.953	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.024	0.007	21.281	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	314	TYR	0	0.034	0.012	17.784	0.000	0.000	0.000	0.000	0.000	0.000
311	A	315	PRO	0	-0.007	0.017	15.100	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.865	0.938	13.563	0.345	0.345	0.000	0.000	0.000	0.000
313	A	317	ASN	0	-0.029	-0.046	6.520	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	318	TRP	0	-0.060	-0.027	8.204	0.040	0.040	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.021	0.006	2.891	-0.486	0.005	0.256	-0.179	-0.569	-0.001
316	A	320	GLU	-1	-0.934	-0.964	6.846	-0.601	-0.601	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.902	-0.957	8.398	-1.587	-1.587	0.000	0.000	0.000	0.000
318	A	322	GLY	0	-0.015	-0.022	10.261	0.165	0.165	0.000	0.000	0.000	0.000
319	A	323	ASP	-1	-0.960	-0.975	10.991	-0.551	-0.551	0.000	0.000	0.000	0.000
320	A	324	PRO	0	-0.077	-0.011	10.212	-0.027	-0.027	0.000	0.000	0.000	0.000
321	A	325	ALA	0	0.045	0.015	6.178	0.026	0.026	0.000	0.000	0.000	0.000
322	A	326	ILE	0	-0.007	-0.002	7.193	-0.053	-0.053	0.000	0.000	0.000	0.000
323	A	327	GLU	-1	-0.757	-0.852	3.818	-1.740	-1.346	0.005	-0.164	-0.234	-0.001
324	A	328	TYR	0	0.003	-0.002	7.159	0.309	0.309	0.000	0.000	0.000	0.000
325	A	329	VAL	0	0.004	0.004	9.354	-0.065	-0.065	0.000	0.000	0.000	0.000
326	A	330	GLN	0	-0.005	-0.011	11.618	0.009	0.009	0.000	0.000	0.000	0.000
327	A	331	THR	0	-0.007	-0.020	15.220	0.007	0.007	0.000	0.000	0.000	0.000
328	A	332	HIS	0	-0.017	0.000	18.022	0.029	0.029	0.000	0.000	0.000	0.000
329	A	333	SER	0	0.027	-0.018	21.247	0.015	0.015	0.000	0.000	0.000	0.000
330	A	334	ALA	0	-0.002	0.010	24.745	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	335	PRO	0	0.000	0.010	27.574	0.006	0.006	0.000	0.000	0.000	0.000
332	A	336	GLN	0	-0.006	-0.019	30.618	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	337	PRO	0	-0.017	-0.002	34.152	0.003	0.003	0.000	0.000	0.000	0.000
334	A	338	VAL	0	0.011	0.012	36.723	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	339	PRO	0	0.008	0.020	39.959	0.002	0.002	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.098	0.046	42.891	0.000	0.000	0.000	0.000	0.000	0.000
337	A	341	ASP	-1	-0.784	-0.893	45.433	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	342	ILE	0	0.005	0.003	44.896	0.001	0.001	0.000	0.000	0.000	0.000
339	A	343	ARG	1	0.864	0.905	48.097	0.021	0.021	0.000	0.000	0.000	0.000
340	A	344	LYS	1	0.903	0.971	49.865	0.018	0.018	0.000	0.000	0.000	0.000
341	A	345	PHE	0	-0.020	-0.001	44.684	0.001	0.001	0.000	0.000	0.000	0.000
342	A	346	VAL	0	0.006	0.016	49.565	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	347	THR	0	0.002	-0.002	47.523	0.000	0.000	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.023	-0.005	50.152	0.000	0.000	0.000	0.000	0.000	0.000
345	A	349	LYS	1	0.923	0.959	49.470	0.029	0.029	0.000	0.000	0.000	0.000
346	A	350	ILE	0	-0.046	-0.023	51.847	0.001	0.001	0.000	0.000	0.000	0.000
347	A	351	ALA	0	-0.017	0.004	53.490	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ALA)